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 3e1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.096 176.300 -0.339 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.373 0.000 0.988 1 M CB 0.000 32.348 32.600 -0.419 0.000 1.302 2 K N 2.640 122.934 120.400 -0.177 0.000 2.402 2 K HA 0.342 4.662 4.320 -0.000 0.000 0.285 2 K C 0.257 176.792 176.600 -0.109 0.000 1.054 2 K CA 0.451 56.662 56.287 -0.126 0.000 1.001 2 K CB 0.729 33.187 32.500 -0.070 0.000 0.946 2 K HN 0.803 nan 8.250 nan 0.000 0.473 3 G N 2.107 110.845 108.800 -0.102 0.000 2.537 3 G HA2 0.012 3.972 3.960 -0.000 0.000 0.297 3 G HA3 0.012 3.972 3.960 -0.000 0.000 0.297 3 G C -0.739 174.157 174.900 -0.008 0.000 1.310 3 G CA -0.458 44.611 45.100 -0.052 0.000 1.027 3 G HN 0.685 nan 8.290 nan 0.000 0.505 4 D N -0.896 119.521 120.400 0.029 0.000 2.308 4 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 4 D C 1.363 177.705 176.300 0.070 0.000 1.127 4 D CA -0.180 53.857 54.000 0.061 0.000 0.876 4 D CB 1.248 42.108 40.800 0.100 0.000 1.176 4 D HN 0.168 nan 8.370 nan 0.000 0.446 5 T N 3.773 118.353 114.554 0.044 0.000 2.665 5 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 5 T C 1.762 176.462 174.700 0.000 0.000 1.035 5 T CA 1.330 63.437 62.100 0.012 0.000 1.151 5 T CB -0.014 68.849 68.868 -0.009 0.000 0.862 5 T HN 0.489 nan 8.240 nan 0.000 0.438 6 K N 0.575 120.981 120.400 0.010 0.000 2.148 6 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 6 K C 2.158 178.776 176.600 0.030 0.000 1.050 6 K CA 0.634 56.855 56.287 -0.111 0.000 0.942 6 K CB -0.203 32.121 32.500 -0.293 0.000 0.724 6 K HN 0.137 nan 8.250 nan 0.000 0.446 7 V N 1.515 121.577 119.914 0.247 0.000 2.295 7 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 7 V C 2.182 178.381 176.094 0.174 0.000 1.049 7 V CA 1.840 64.319 62.300 0.297 0.000 1.024 7 V CB -0.350 31.618 31.823 0.242 0.000 0.648 7 V HN 0.328 nan 8.190 nan 0.000 0.447 8 I N 0.283 120.910 120.570 0.094 0.000 2.208 8 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 8 I C 2.474 178.598 176.117 0.011 0.000 1.097 8 I CA 1.482 62.813 61.300 0.051 0.000 1.363 8 I CB -0.577 37.436 38.000 0.022 0.000 1.051 8 I HN 0.373 nan 8.210 nan 0.000 0.413 9 N N 0.243 118.919 118.700 -0.040 0.000 2.069 9 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 9 N C 1.929 177.358 175.510 -0.135 0.000 1.031 9 N CA 1.641 54.615 53.050 -0.126 0.000 0.852 9 N CB -0.296 38.049 38.487 -0.237 0.000 1.018 9 N HN 0.299 nan 8.380 nan 0.000 0.423 10 Y N 1.099 121.343 120.300 -0.092 0.000 2.145 10 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 10 Y C 2.207 178.028 175.900 -0.131 0.000 1.145 10 Y CA 0.635 58.676 58.100 -0.097 0.000 1.148 10 Y CB -0.652 37.773 38.460 -0.058 0.000 0.981 10 Y HN -0.021 nan 8.280 nan 0.000 0.507 11 L N 0.333 121.605 121.223 0.082 0.000 2.043 11 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 11 L C 2.098 178.855 176.870 -0.188 0.000 1.075 11 L CA 1.660 56.462 54.840 -0.063 0.000 0.752 11 L CB -1.281 40.830 42.059 0.085 0.000 0.891 11 L HN 0.279 nan 8.230 nan 0.000 0.432 12 N N -0.442 118.204 118.700 -0.089 0.000 2.188 12 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 12 N C 1.898 177.336 175.510 -0.120 0.000 1.018 12 N CA 1.127 54.122 53.050 -0.091 0.000 0.858 12 N CB -0.018 38.435 38.487 -0.057 0.000 0.989 12 N HN 0.402 nan 8.380 nan 0.000 0.426 13 K N 1.115 121.449 120.400 -0.109 0.000 2.057 13 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 13 K C 2.123 178.652 176.600 -0.119 0.000 1.049 13 K CA 0.768 57.001 56.287 -0.089 0.000 0.931 13 K CB -0.112 32.354 32.500 -0.057 0.000 0.714 13 K HN 0.056 nan 8.250 nan 0.000 0.440 14 L N 0.884 121.979 121.223 -0.213 0.000 2.017 14 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 14 L C 2.530 179.152 176.870 -0.412 0.000 1.073 14 L CA 0.665 55.296 54.840 -0.349 0.000 0.745 14 L CB -0.619 41.087 42.059 -0.589 0.000 0.894 14 L HN 0.285 nan 8.230 nan 0.000 0.432 15 L N 0.561 121.469 121.223 -0.525 0.000 2.043 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 15 L C 2.313 179.160 176.870 -0.039 0.000 1.075 15 L CA 2.241 56.978 54.840 -0.172 0.000 0.752 15 L CB -1.209 40.804 42.059 -0.076 0.000 0.891 15 L HN 0.159 nan 8.230 nan 0.000 0.432 16 G N -0.761 108.000 108.800 -0.066 0.000 2.418 16 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 16 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 16 G C 1.438 176.335 174.900 -0.004 0.000 1.158 16 G CA 0.823 45.906 45.100 -0.028 0.000 0.771 16 G HN 0.490 nan 8.290 nan 0.000 0.545 17 N N 0.838 119.536 118.700 -0.003 0.000 2.120 17 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 17 N C 2.134 177.692 175.510 0.079 0.000 1.024 17 N CA 1.062 54.132 53.050 0.034 0.000 0.852 17 N CB -0.265 38.249 38.487 0.045 0.000 1.003 17 N HN 0.253 nan 8.380 nan 0.000 0.424 18 E N 1.276 121.545 120.200 0.116 0.000 2.085 18 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 18 E C 2.030 178.703 176.600 0.121 0.000 0.994 18 E CA 0.617 57.127 56.400 0.182 0.000 0.801 18 E CB -0.361 29.501 29.700 0.270 0.000 0.743 18 E HN 0.479 nan 8.360 nan 0.000 0.453 19 L N -0.587 120.682 121.223 0.077 0.000 2.492 19 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 19 L C 2.318 179.203 176.870 0.025 0.000 1.132 19 L CA 0.694 55.562 54.840 0.046 0.000 0.850 19 L CB -0.954 41.123 42.059 0.029 0.000 0.966 19 L HN -0.050 nan 8.230 nan 0.000 0.454 20 V N 1.198 121.124 119.914 0.021 0.000 2.358 20 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 20 V C 2.856 178.946 176.094 -0.007 0.000 1.047 20 V CA 1.749 64.047 62.300 -0.004 0.000 1.035 20 V CB -0.485 31.328 31.823 -0.016 0.000 0.658 20 V HN 0.430 nan 8.190 nan 0.000 0.452 21 A N 0.495 123.334 122.820 0.032 0.000 1.908 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 21 A C 2.202 179.878 177.584 0.155 0.000 1.181 21 A CA 2.340 54.408 52.037 0.053 0.000 0.627 21 A CB -0.794 18.317 19.000 0.185 0.000 0.818 21 A HN 0.647 nan 8.150 nan 0.000 0.445 22 I N -0.052 120.600 120.570 0.137 0.000 2.151 22 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 22 I C 2.316 178.502 176.117 0.115 0.000 1.080 22 I CA 1.969 63.339 61.300 0.116 0.000 1.339 22 I CB -0.605 37.417 38.000 0.037 0.000 1.039 22 I HN 0.488 nan 8.210 nan 0.000 0.409 23 N N -0.087 118.640 118.700 0.045 0.000 2.171 23 N HA -0.231 4.509 4.740 -0.000 0.000 0.184 23 N C 1.903 177.416 175.510 0.005 0.000 1.021 23 N CA 0.771 53.838 53.050 0.028 0.000 0.854 23 N CB -0.071 38.404 38.487 -0.019 0.000 0.994 23 N HN 0.416 nan 8.380 nan 0.000 0.426 24 Q N 0.111 119.855 119.800 -0.093 0.000 2.079 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 24 Q C 1.407 177.219 176.000 -0.314 0.000 0.974 24 Q CA 1.250 56.869 55.803 -0.308 0.000 0.840 24 Q CB -0.022 28.499 28.738 -0.362 0.000 0.898 24 Q HN 0.371 nan 8.270 nan 0.000 0.430 25 Y N -0.526 119.724 120.300 -0.084 0.000 2.242 25 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 25 Y C 1.861 177.786 175.900 0.043 0.000 1.137 25 Y CA 1.158 59.263 58.100 0.008 0.000 1.181 25 Y CB -0.426 38.039 38.460 0.007 0.000 0.989 25 Y HN 0.228 nan 8.280 nan 0.000 0.527 26 F N -0.607 119.406 119.950 0.106 0.000 2.113 26 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 26 F C 2.354 178.174 175.800 0.034 0.000 1.103 26 F CA 1.160 59.206 58.000 0.076 0.000 1.248 26 F CB -0.502 38.522 39.000 0.039 0.000 0.999 26 F HN -0.034 nan 8.300 nan 0.000 0.475 27 L N -0.403 120.908 121.223 0.148 0.000 1.989 27 L HA -0.319 4.021 4.340 -0.000 0.000 0.211 27 L C 2.461 179.271 176.870 -0.100 0.000 1.071 27 L CA 2.072 56.914 54.840 0.003 0.000 0.749 27 L CB -0.825 41.207 42.059 -0.046 0.000 0.890 27 L HN 0.270 nan 8.230 nan 0.000 0.431 28 H N -0.915 118.053 119.070 -0.170 0.000 2.319 28 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 28 H C 2.257 177.287 175.328 -0.497 0.000 1.097 28 H CA 1.012 56.826 56.048 -0.390 0.000 1.285 28 H CB -0.001 29.648 29.762 -0.189 0.000 1.368 28 H HN 0.553 nan 8.280 nan 0.000 0.495 29 A N 1.290 124.091 122.820 -0.032 0.000 1.892 29 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 29 A C 2.244 179.758 177.584 -0.116 0.000 1.188 29 A CA 1.546 53.598 52.037 0.025 0.000 0.631 29 A CB -0.216 18.752 19.000 -0.055 0.000 0.822 29 A HN 0.287 nan 8.150 nan 0.000 0.447 30 R N -1.213 119.131 120.500 -0.259 0.000 2.240 30 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 30 R C 1.956 178.082 176.300 -0.291 0.000 1.011 30 R CA 0.735 56.688 56.100 -0.244 0.000 1.007 30 R CB -0.458 29.709 30.300 -0.221 0.000 0.911 30 R HN 0.622 nan 8.270 nan 0.000 0.468 31 M N -0.464 118.873 119.600 -0.438 0.000 2.123 31 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 31 M C 1.806 177.613 176.300 -0.822 0.000 1.069 31 M CA 1.791 56.625 55.300 -0.777 0.000 1.133 31 M CB -0.311 31.742 32.600 -0.913 0.000 1.356 31 M HN 0.008 nan 8.290 nan 0.000 0.415 32 F N 0.560 120.303 119.950 -0.345 0.000 2.126 32 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 32 F C 2.576 178.353 175.800 -0.038 0.000 1.096 32 F CA 1.239 59.204 58.000 -0.058 0.000 1.255 32 F CB -0.406 38.633 39.000 0.064 0.000 0.997 32 F HN 0.136 nan 8.300 nan 0.000 0.479 33 K N 1.021 121.467 120.400 0.078 0.000 2.057 33 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 33 K C 1.980 178.584 176.600 0.006 0.000 1.049 33 K CA 1.671 57.974 56.287 0.026 0.000 0.931 33 K CB -0.438 32.033 32.500 -0.049 0.000 0.714 33 K HN 0.119 nan 8.250 nan 0.000 0.440 34 N N -0.099 118.547 118.700 -0.091 0.000 2.069 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 34 N C 1.145 176.709 175.510 0.091 0.000 1.031 34 N CA 1.414 54.421 53.050 -0.072 0.000 0.852 34 N CB -0.144 38.217 38.487 -0.211 0.000 1.018 34 N HN 0.391 nan 8.380 nan 0.000 0.423 35 W N 0.432 121.779 121.300 0.077 0.000 2.825 35 W HA 0.193 4.853 4.660 -0.000 0.000 0.243 35 W C 1.558 178.117 176.519 0.067 0.000 1.293 35 W CA 1.038 58.432 57.345 0.081 0.000 1.403 35 W CB -1.166 28.370 29.460 0.126 0.000 1.134 35 W HN 0.368 nan 8.180 nan 0.000 0.666 36 G N -0.119 108.831 108.800 0.251 0.000 2.159 36 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 36 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 36 G C 0.029 175.006 174.900 0.129 0.000 0.977 36 G CA -0.205 44.985 45.100 0.149 0.000 0.652 36 G HN 0.039 nan 8.290 nan 0.000 0.531 37 L N 0.917 122.252 121.223 0.187 0.000 2.437 37 L HA 0.390 4.730 4.340 -0.000 0.000 0.243 37 L C 1.785 178.694 176.870 0.065 0.000 1.346 37 L CA 0.405 55.311 54.840 0.111 0.000 1.233 37 L CB 0.104 42.255 42.059 0.154 0.000 1.436 37 L HN 0.241 nan 8.230 nan 0.000 0.416 38 K N 0.294 120.718 120.400 0.039 0.000 2.127 38 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 38 K C 2.224 178.826 176.600 0.005 0.000 1.047 38 K CA 1.355 57.653 56.287 0.019 0.000 0.927 38 K CB 0.043 32.544 32.500 0.002 0.000 0.716 38 K HN 0.260 nan 8.250 nan 0.000 0.450 39 R N -0.112 120.379 120.500 -0.016 0.000 2.119 39 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 39 R C 1.693 177.993 176.300 -0.000 0.000 1.088 39 R CA 0.821 56.910 56.100 -0.019 0.000 0.984 39 R CB -0.107 30.169 30.300 -0.040 0.000 0.884 39 R HN 0.156 nan 8.270 nan 0.000 0.447 40 L N 1.226 122.426 121.223 -0.038 0.000 2.179 40 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 40 L C 2.024 178.963 176.870 0.115 0.000 1.096 40 L CA 1.542 56.340 54.840 -0.070 0.000 0.779 40 L CB -1.142 40.554 42.059 -0.605 0.000 0.922 40 L HN 0.222 nan 8.230 nan 0.000 0.443 41 N N -0.377 118.415 118.700 0.153 0.000 2.084 41 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 41 N C 1.476 177.043 175.510 0.096 0.000 1.030 41 N CA 1.665 54.818 53.050 0.172 0.000 0.849 41 N CB -0.017 38.523 38.487 0.088 0.000 1.012 41 N HN 0.194 nan 8.380 nan 0.000 0.423 42 D N -0.285 120.138 120.400 0.038 0.000 2.104 42 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 42 D C 2.010 178.332 176.300 0.036 0.000 0.994 42 D CA 0.970 54.988 54.000 0.031 0.000 0.830 42 D CB -0.536 40.256 40.800 -0.013 0.000 0.959 42 D HN 0.158 nan 8.370 nan 0.000 0.452 43 V N 0.370 120.255 119.914 -0.049 0.000 2.379 43 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 43 V C 2.376 178.328 176.094 -0.237 0.000 1.044 43 V CA 1.612 63.767 62.300 -0.242 0.000 1.036 43 V CB -0.229 31.296 31.823 -0.497 0.000 0.664 43 V HN 0.083 nan 8.190 nan 0.000 0.453 44 E N -0.822 119.342 120.200 -0.059 0.000 2.107 44 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 44 E C 2.028 178.616 176.600 -0.021 0.000 0.982 44 E CA 1.272 57.692 56.400 0.034 0.000 0.809 44 E CB -0.364 29.573 29.700 0.396 0.000 0.756 44 E HN 0.674 nan 8.360 nan 0.000 0.459 45 Y N 0.101 120.352 120.300 -0.082 0.000 2.128 45 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 45 Y C 2.287 178.131 175.900 -0.094 0.000 1.154 45 Y CA 2.509 60.543 58.100 -0.110 0.000 1.149 45 Y CB -0.659 37.734 38.460 -0.112 0.000 0.976 45 Y HN 0.323 nan 8.280 nan 0.000 0.505 46 H N -0.217 118.752 119.070 -0.169 0.000 2.421 46 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 46 H C 1.863 176.952 175.328 -0.399 0.000 1.087 46 H CA 2.184 58.074 56.048 -0.264 0.000 1.330 46 H CB -0.089 29.570 29.762 -0.172 0.000 1.388 46 H HN 0.524 nan 8.280 nan 0.000 0.526 47 E N -0.501 119.361 120.200 -0.563 0.000 2.158 47 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 47 E C 2.311 178.419 176.600 -0.820 0.000 0.982 47 E CA 0.668 56.536 56.400 -0.888 0.000 0.823 47 E CB -0.017 28.926 29.700 -1.260 0.000 0.766 47 E HN 0.367 nan 8.360 nan 0.000 0.468 48 S N 0.774 116.132 115.700 -0.570 0.000 2.365 48 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 48 S C 1.950 176.363 174.600 -0.312 0.000 1.039 48 S CA 0.880 58.922 58.200 -0.265 0.000 1.033 48 S CB -0.061 63.122 63.200 -0.028 0.000 0.887 48 S HN 0.131 nan 8.310 nan 0.000 0.447 49 I N 1.931 122.219 120.570 -0.469 0.000 2.226 49 I HA -0.131 4.038 4.170 -0.000 0.000 0.245 49 I C 2.081 177.964 176.117 -0.391 0.000 1.100 49 I CA 1.378 62.433 61.300 -0.409 0.000 1.374 49 I CB -1.756 35.980 38.000 -0.440 0.000 1.057 49 I HN 0.246 nan 8.210 nan 0.000 0.413 50 D N 0.770 120.859 120.400 -0.518 0.000 2.092 50 D HA -0.192 4.447 4.640 -0.000 0.000 0.193 50 D C 2.126 178.092 176.300 -0.556 0.000 0.994 50 D CA 1.152 54.847 54.000 -0.510 0.000 0.828 50 D CB -0.066 40.487 40.800 -0.412 0.000 0.963 50 D HN 0.175 nan 8.370 nan 0.000 0.450 51 E N -0.269 119.720 120.200 -0.351 0.000 2.118 51 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 51 E C 2.175 178.732 176.600 -0.071 0.000 0.992 51 E CA 0.617 56.944 56.400 -0.123 0.000 0.804 51 E CB -0.280 29.441 29.700 0.034 0.000 0.741 51 E HN 0.428 nan 8.360 nan 0.000 0.458 52 M N 0.149 119.674 119.600 -0.126 0.000 2.132 52 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 52 M C 1.990 178.248 176.300 -0.070 0.000 1.065 52 M CA 1.374 56.628 55.300 -0.078 0.000 1.122 52 M CB -0.158 32.378 32.600 -0.107 0.000 1.365 52 M HN -0.036 nan 8.290 nan 0.000 0.411 53 K N -0.566 119.747 120.400 -0.145 0.000 2.097 53 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 53 K C 1.689 178.277 176.600 -0.021 0.000 1.049 53 K CA 1.538 57.761 56.287 -0.107 0.000 0.933 53 K CB -0.531 31.876 32.500 -0.156 0.000 0.717 53 K HN 0.586 nan 8.250 nan 0.000 0.442 54 H N 0.390 119.424 119.070 -0.060 0.000 2.290 54 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 54 H C 2.312 177.592 175.328 -0.080 0.000 1.087 54 H CA 0.837 56.822 56.048 -0.106 0.000 1.291 54 H CB -0.027 29.740 29.762 0.008 0.000 1.369 54 H HN 0.287 nan 8.280 nan 0.000 0.492 55 A N 1.044 123.989 122.820 0.207 0.000 1.883 55 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 55 A C 2.057 179.724 177.584 0.139 0.000 1.186 55 A CA 2.060 54.234 52.037 0.228 0.000 0.624 55 A CB -0.577 18.512 19.000 0.148 0.000 0.822 55 A HN 0.423 nan 8.150 nan 0.000 0.444 56 D N -0.643 119.793 120.400 0.059 0.000 2.116 56 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 56 D C 2.167 178.479 176.300 0.020 0.000 0.998 56 D CA 1.520 55.539 54.000 0.032 0.000 0.836 56 D CB -0.227 40.574 40.800 0.001 0.000 0.951 56 D HN 0.469 nan 8.370 nan 0.000 0.449 57 R N -1.227 119.250 120.500 -0.038 0.000 2.083 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 57 R C 2.514 178.777 176.300 -0.062 0.000 1.137 57 R CA 1.399 57.439 56.100 -0.100 0.000 0.951 57 R CB -0.495 29.684 30.300 -0.201 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 Y N 0.812 121.148 120.300 0.060 0.000 2.128 58 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 58 Y C 2.205 178.141 175.900 0.059 0.000 1.154 58 Y CA 1.129 59.264 58.100 0.059 0.000 1.149 58 Y CB -0.549 37.945 38.460 0.057 0.000 0.976 58 Y HN 0.016 nan 8.280 nan 0.000 0.505 59 I N -0.100 120.596 120.570 0.209 0.000 2.163 59 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 59 I C 2.224 178.409 176.117 0.114 0.000 1.085 59 I CA 1.651 63.031 61.300 0.134 0.000 1.347 59 I CB -0.400 37.657 38.000 0.094 0.000 1.044 59 I HN 0.287 nan 8.210 nan 0.000 0.408 60 E N 0.113 120.371 120.200 0.097 0.000 2.150 60 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 60 E C 2.198 178.883 176.600 0.142 0.000 0.985 60 E CA 0.748 57.202 56.400 0.091 0.000 0.814 60 E CB -0.026 29.703 29.700 0.048 0.000 0.752 60 E HN 0.252 nan 8.360 nan 0.000 0.466 61 R N 1.333 121.923 120.500 0.151 0.000 2.062 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 61 R C 2.104 178.535 176.300 0.219 0.000 1.128 61 R CA 1.023 57.249 56.100 0.210 0.000 0.960 61 R CB -0.488 29.921 30.300 0.180 0.000 0.855 61 R HN 0.093 nan 8.270 nan 0.000 0.432 62 I N 0.332 121.004 120.570 0.171 0.000 2.151 62 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 62 I C 1.735 177.906 176.117 0.091 0.000 1.080 62 I CA 0.944 62.315 61.300 0.117 0.000 1.339 62 I CB -0.346 37.713 38.000 0.099 0.000 1.039 62 I HN 0.183 nan 8.210 nan 0.000 0.409 63 L N -0.049 121.239 121.223 0.109 0.000 2.046 63 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 63 L C 2.319 179.258 176.870 0.115 0.000 1.077 63 L CA 1.817 56.713 54.840 0.092 0.000 0.747 63 L CB -1.284 40.833 42.059 0.096 0.000 0.896 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 F N -0.057 119.913 119.950 0.033 0.000 2.171 64 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 64 F C 2.004 177.822 175.800 0.030 0.000 1.090 64 F CA 1.346 59.364 58.000 0.029 0.000 1.293 64 F CB -0.294 38.723 39.000 0.029 0.000 1.013 64 F HN -0.009 nan 8.300 nan 0.000 0.486 65 L N 0.462 121.569 121.223 -0.193 0.000 2.610 65 L HA -0.002 4.338 4.340 -0.000 0.000 0.232 65 L C 0.411 177.176 176.870 -0.176 0.000 1.149 65 L CA 0.792 55.470 54.840 -0.269 0.000 0.872 65 L CB -0.856 41.162 42.059 -0.068 0.000 0.992 65 L HN 0.237 nan 8.230 nan 0.000 0.447 66 E N -0.911 119.216 120.200 -0.122 0.000 2.759 66 E HA -0.153 4.197 4.350 -0.000 0.000 0.280 66 E C 0.605 177.183 176.600 -0.037 0.000 1.009 66 E CA 0.242 56.599 56.400 -0.073 0.000 0.849 66 E CB -1.685 27.958 29.700 -0.096 0.000 1.415 66 E HN 0.613 nan 8.360 nan 0.000 0.412 67 G N -0.138 108.652 108.800 -0.016 0.000 2.552 67 G HA2 0.614 4.574 3.960 -0.000 0.000 0.318 67 G HA3 0.614 4.574 3.960 -0.000 0.000 0.318 67 G C -0.721 174.182 174.900 0.005 0.000 1.240 67 G CA -0.794 44.303 45.100 -0.006 0.000 1.002 67 G HN -0.018 nan 8.290 nan 0.000 0.493 68 L N 1.624 122.848 121.223 0.001 0.000 2.277 68 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 68 L C -2.044 174.830 176.870 0.008 0.000 1.028 68 L CA -2.403 52.440 54.840 0.004 0.000 0.835 68 L CB 0.931 42.987 42.059 -0.004 0.000 1.215 68 L HN 0.214 nan 8.230 nan 0.000 0.425 69 P HA 0.096 nan 4.420 nan 0.000 0.267 69 P C -0.406 176.900 177.300 0.009 0.000 1.205 69 P CA -0.091 63.023 63.100 0.023 0.000 0.765 69 P CB 0.497 32.221 31.700 0.041 0.000 0.828 70 N N 3.262 121.962 118.700 0.000 0.000 2.501 70 N HA 0.175 4.915 4.740 -0.000 0.000 0.245 70 N C -0.435 175.072 175.510 -0.005 0.000 0.974 70 N CA -0.273 52.772 53.050 -0.008 0.000 0.941 70 N CB 0.097 38.573 38.487 -0.019 0.000 1.122 70 N HN 0.101 nan 8.380 nan 0.000 0.507 71 L N 2.407 123.628 121.223 -0.002 0.000 2.728 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.238 71 L C 1.965 178.830 176.870 -0.008 0.000 1.143 71 L CA 0.080 54.919 54.840 -0.002 0.000 0.937 71 L CB 0.157 42.218 42.059 0.003 0.000 1.225 71 L HN 0.484 nan 8.230 nan 0.000 0.507 72 Q N 0.196 119.989 119.800 -0.011 0.000 2.049 72 Q HA 0.009 4.348 4.340 -0.000 0.000 0.198 72 Q C -0.031 175.960 176.000 -0.015 0.000 0.971 72 Q CA 1.067 56.862 55.803 -0.013 0.000 0.833 72 Q CB 0.215 28.945 28.738 -0.014 0.000 0.896 72 Q HN 0.398 nan 8.270 nan 0.000 0.434 73 D N 0.652 121.042 120.400 -0.017 0.000 2.264 73 D HA 0.261 4.901 4.640 -0.000 0.000 0.250 73 D C -0.525 175.764 176.300 -0.018 0.000 1.113 73 D CA -0.250 53.739 54.000 -0.019 0.000 0.871 73 D CB 1.340 42.126 40.800 -0.023 0.000 1.167 73 D HN -0.032 nan 8.370 nan 0.000 0.447 74 L N 1.948 123.161 121.223 -0.017 0.000 2.356 74 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 74 L C 0.609 177.469 176.870 -0.017 0.000 0.996 74 L CA -0.377 54.453 54.840 -0.017 0.000 0.822 74 L CB 1.772 43.820 42.059 -0.017 0.000 1.256 74 L HN 0.422 nan 8.230 nan 0.000 0.413 75 G N 2.716 111.506 108.800 -0.016 0.000 2.683 75 G HA2 0.066 4.026 3.960 -0.000 0.000 0.260 75 G HA3 0.066 4.026 3.960 -0.000 0.000 0.260 75 G C -0.394 174.496 174.900 -0.017 0.000 1.238 75 G CA -0.597 44.493 45.100 -0.016 0.000 0.934 75 G HN 0.606 nan 8.290 nan 0.000 0.534 76 K N -0.044 120.347 120.400 -0.015 0.000 2.412 76 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 76 K C -0.423 176.163 176.600 -0.023 0.000 1.046 76 K CA -0.412 55.865 56.287 -0.016 0.000 0.999 76 K CB 0.350 32.844 32.500 -0.010 0.000 0.941 76 K HN 0.048 nan 8.250 nan 0.000 0.474 77 L N 3.997 125.201 121.223 -0.030 0.000 2.367 77 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 77 L C 0.320 177.171 176.870 -0.032 0.000 1.129 77 L CA 0.300 55.111 54.840 -0.048 0.000 0.839 77 L CB 0.433 42.458 42.059 -0.057 0.000 1.133 77 L HN 0.503 nan 8.230 nan 0.000 0.453 78 N N 3.899 122.581 118.700 -0.030 0.000 2.564 78 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 78 N C -1.152 174.383 175.510 0.043 0.000 0.986 78 N CA -0.345 52.710 53.050 0.008 0.000 0.921 78 N CB 0.485 38.984 38.487 0.019 0.000 1.136 78 N HN 0.332 nan 8.380 nan 0.000 0.509 79 I N 1.929 122.535 120.570 0.061 0.000 2.353 79 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 79 I C 1.260 177.495 176.117 0.196 0.000 0.992 79 I CA -0.303 61.091 61.300 0.156 0.000 1.268 79 I CB 1.591 39.625 38.000 0.056 0.000 1.387 79 I HN 0.544 nan 8.210 nan 0.000 0.478 80 G N 3.817 112.776 108.800 0.265 0.000 2.557 80 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 80 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 80 G C 0.287 175.262 174.900 0.125 0.000 1.237 80 G CA -0.209 44.962 45.100 0.118 0.000 0.978 80 G HN 0.692 nan 8.290 nan 0.000 0.498 81 E N -1.259 119.014 120.200 0.123 0.000 2.447 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.204 81 E C -0.452 176.286 176.600 0.230 0.000 0.977 81 E CA 0.309 56.813 56.400 0.172 0.000 0.950 81 E CB 0.540 30.309 29.700 0.114 0.000 0.975 81 E HN 0.719 nan 8.360 nan 0.000 0.496 82 D N -2.239 118.257 120.400 0.161 0.000 2.552 82 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 82 D C 0.825 177.238 176.300 0.189 0.000 1.139 82 D CA -0.800 53.268 54.000 0.113 0.000 0.914 82 D CB 1.387 42.183 40.800 -0.006 0.000 1.461 82 D HN -0.291 nan 8.370 nan 0.000 0.462 83 V N 0.222 120.287 119.914 0.252 0.000 2.233 83 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 83 V C 2.323 178.519 176.094 0.169 0.000 1.063 83 V CA 2.488 65.009 62.300 0.368 0.000 1.032 83 V CB -0.803 31.197 31.823 0.295 0.000 0.645 83 V HN 0.776 nan 8.190 nan 0.000 0.446 84 E N -0.266 119.961 120.200 0.044 0.000 2.023 84 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 84 E C 2.363 178.968 176.600 0.009 0.000 1.003 84 E CA 1.754 58.141 56.400 -0.021 0.000 0.809 84 E CB -0.197 29.467 29.700 -0.061 0.000 0.755 84 E HN 0.712 nan 8.360 nan 0.000 0.449 85 E N 0.046 120.259 120.200 0.022 0.000 2.130 85 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 85 E C 2.274 178.891 176.600 0.028 0.000 0.998 85 E CA 2.066 58.482 56.400 0.027 0.000 0.806 85 E CB -0.125 29.597 29.700 0.037 0.000 0.738 85 E HN 0.407 nan 8.360 nan 0.000 0.459 86 M N -0.749 118.850 119.600 -0.001 0.000 2.156 86 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 86 M C 1.982 178.260 176.300 -0.038 0.000 1.067 86 M CA 0.908 56.105 55.300 -0.171 0.000 1.131 86 M CB -0.394 31.792 32.600 -0.689 0.000 1.368 86 M HN 0.055 nan 8.290 nan 0.000 0.416 87 L N 1.027 122.295 121.223 0.076 0.000 2.042 87 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 87 L C 2.793 179.715 176.870 0.086 0.000 1.076 87 L CA 1.827 56.743 54.840 0.127 0.000 0.749 87 L CB -1.329 40.769 42.059 0.064 0.000 0.893 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 R N -1.385 119.141 120.500 0.043 0.000 2.120 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 88 R C 2.589 178.921 176.300 0.053 0.000 1.123 88 R CA 1.384 57.504 56.100 0.033 0.000 0.975 88 R CB -0.152 30.156 30.300 0.013 0.000 0.866 88 R HN 0.311 nan 8.270 nan 0.000 0.446 89 S N 0.332 116.075 115.700 0.072 0.000 2.368 89 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 89 S C 1.241 175.880 174.600 0.065 0.000 1.029 89 S CA 1.425 59.673 58.200 0.080 0.000 0.988 89 S CB -0.133 63.143 63.200 0.126 0.000 0.838 89 S HN 0.303 nan 8.310 nan 0.000 0.462 90 D N 1.228 121.680 120.400 0.087 0.000 2.117 90 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 90 D C 1.928 178.268 176.300 0.066 0.000 0.987 90 D CA 0.890 54.890 54.000 0.001 0.000 0.829 90 D CB -0.568 40.265 40.800 0.054 0.000 0.961 90 D HN 0.362 nan 8.370 nan 0.000 0.460 91 L N 1.237 122.525 121.223 0.109 0.000 2.012 91 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 91 L C 2.161 179.080 176.870 0.082 0.000 1.073 91 L CA 2.014 56.921 54.840 0.112 0.000 0.748 91 L CB -0.890 41.221 42.059 0.086 0.000 0.891 91 L HN -0.018 nan 8.230 nan 0.000 0.431 92 A N -0.915 121.939 122.820 0.058 0.000 1.972 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 92 A C 2.245 179.855 177.584 0.045 0.000 1.169 92 A CA 1.901 53.965 52.037 0.045 0.000 0.635 92 A CB -0.919 18.101 19.000 0.034 0.000 0.810 92 A HN 0.518 nan 8.150 nan 0.000 0.446 93 L N -0.443 120.803 121.223 0.037 0.000 2.072 93 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 93 L C 2.231 179.142 176.870 0.068 0.000 1.079 93 L CA 1.898 56.755 54.840 0.028 0.000 0.752 93 L CB -0.453 41.593 42.059 -0.023 0.000 0.906 93 L HN 0.332 nan 8.230 nan 0.000 0.436 94 E N -0.326 119.937 120.200 0.105 0.000 2.051 94 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 94 E C 2.208 178.884 176.600 0.127 0.000 0.991 94 E CA 1.156 57.656 56.400 0.167 0.000 0.799 94 E CB -0.411 29.431 29.700 0.237 0.000 0.748 94 E HN 0.311 nan 8.360 nan 0.000 0.449 95 L N 1.815 123.097 121.223 0.100 0.000 2.042 95 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 95 L C 1.924 178.831 176.870 0.062 0.000 1.076 95 L CA 1.689 56.575 54.840 0.076 0.000 0.749 95 L CB -0.963 41.133 42.059 0.062 0.000 0.893 95 L HN 0.023 nan 8.230 nan 0.000 0.432 96 D N -0.862 119.572 120.400 0.056 0.000 2.117 96 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 96 D C 2.142 178.473 176.300 0.052 0.000 0.987 96 D CA 1.362 55.390 54.000 0.046 0.000 0.829 96 D CB -0.295 40.527 40.800 0.037 0.000 0.961 96 D HN 0.370 nan 8.370 nan 0.000 0.460 97 G N 0.667 109.508 108.800 0.068 0.000 2.422 97 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 97 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 97 G C 1.699 176.641 174.900 0.069 0.000 1.146 97 G CA 1.198 46.344 45.100 0.076 0.000 0.769 97 G HN 0.390 nan 8.290 nan 0.000 0.547 98 A N 0.827 123.691 122.820 0.072 0.000 1.902 98 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 98 A C 2.284 179.891 177.584 0.038 0.000 1.181 98 A CA 1.929 53.999 52.037 0.056 0.000 0.623 98 A CB -0.362 18.675 19.000 0.061 0.000 0.818 98 A HN 0.371 nan 8.150 nan 0.000 0.443 99 K N -0.092 120.332 120.400 0.039 0.000 2.020 99 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 99 K C 1.834 178.451 176.600 0.027 0.000 1.050 99 K CA 2.010 58.316 56.287 0.031 0.000 0.929 99 K CB -0.429 32.091 32.500 0.033 0.000 0.714 99 K HN 0.654 nan 8.250 nan 0.000 0.443 100 N N 0.722 119.444 118.700 0.035 0.000 2.166 100 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 100 N C 1.925 177.435 175.510 0.000 0.000 1.019 100 N CA 0.685 53.759 53.050 0.041 0.000 0.856 100 N CB -0.099 38.419 38.487 0.053 0.000 0.993 100 N HN 0.058 nan 8.380 nan 0.000 0.426 101 L N 1.125 122.351 121.223 0.004 0.000 2.017 101 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 101 L C 2.466 179.309 176.870 -0.044 0.000 1.073 101 L CA 1.161 55.994 54.840 -0.012 0.000 0.745 101 L CB -0.204 41.865 42.059 0.016 0.000 0.894 101 L HN 0.165 nan 8.230 nan 0.000 0.432 102 R N -0.219 120.267 120.500 -0.025 0.000 2.083 102 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 102 R C 2.118 178.383 176.300 -0.059 0.000 1.137 102 R CA 1.749 57.831 56.100 -0.028 0.000 0.951 102 R CB -0.488 29.808 30.300 -0.006 0.000 0.851 102 R HN 0.476 nan 8.270 nan 0.000 0.434 103 E N 0.559 120.717 120.200 -0.071 0.000 2.051 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 103 E C 2.102 178.516 176.600 -0.310 0.000 0.991 103 E CA 1.189 57.526 56.400 -0.104 0.000 0.799 103 E CB -0.114 29.571 29.700 -0.026 0.000 0.748 103 E HN 0.377 nan 8.360 nan 0.000 0.449 104 A N 0.862 123.376 122.820 -0.510 0.000 1.933 104 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 104 A C 2.145 179.533 177.584 -0.326 0.000 1.175 104 A CA 1.062 52.606 52.037 -0.822 0.000 0.628 104 A CB -0.534 18.105 19.000 -0.601 0.000 0.814 104 A HN 0.155 nan 8.150 nan 0.000 0.444 105 I N -0.411 120.056 120.570 -0.172 0.000 2.252 105 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 105 I C 2.687 178.758 176.117 -0.077 0.000 1.102 105 I CA 1.160 62.409 61.300 -0.084 0.000 1.385 105 I CB -0.489 37.484 38.000 -0.044 0.000 1.064 105 I HN 0.394 nan 8.210 nan 0.000 0.414 106 G N -0.342 108.415 108.800 -0.072 0.000 2.422 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G C 1.627 176.489 174.900 -0.063 0.000 1.146 106 G CA 0.670 45.741 45.100 -0.049 0.000 0.769 106 G HN 0.371 nan 8.290 nan 0.000 0.547 107 Y N 1.914 122.118 120.300 -0.161 0.000 2.163 107 Y HA 0.093 4.643 4.550 -0.000 0.000 0.288 107 Y C 2.929 178.755 175.900 -0.124 0.000 1.136 107 Y CA 1.284 59.313 58.100 -0.118 0.000 1.147 107 Y CB -0.423 37.990 38.460 -0.078 0.000 0.987 107 Y HN 0.243 nan 8.280 nan 0.000 0.509 108 A N 0.035 122.755 122.820 -0.167 0.000 1.917 108 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 108 A C 1.942 179.293 177.584 -0.388 0.000 1.182 108 A CA 2.364 54.265 52.037 -0.226 0.000 0.633 108 A CB -1.299 17.648 19.000 -0.088 0.000 0.819 108 A HN 0.658 nan 8.150 nan 0.000 0.448 109 D N -0.445 119.779 120.400 -0.294 0.000 2.144 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 109 D C 2.168 178.199 176.300 -0.448 0.000 0.984 109 D CA 1.859 55.690 54.000 -0.281 0.000 0.834 109 D CB 0.002 40.764 40.800 -0.063 0.000 0.955 109 D HN 0.527 nan 8.370 nan 0.000 0.465 110 S N -0.620 114.805 115.700 -0.458 0.000 2.496 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 110 S C 1.785 175.991 174.600 -0.657 0.000 0.996 110 S CA 0.626 58.533 58.200 -0.490 0.000 0.927 110 S CB 0.012 63.020 63.200 -0.319 0.000 0.774 110 S HN 0.251 nan 8.310 nan 0.000 0.524 111 V N -1.965 117.524 119.914 -0.709 0.000 3.514 111 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 111 V C 0.330 176.188 176.094 -0.394 0.000 1.346 111 V CA -0.050 61.949 62.300 -0.501 0.000 1.156 111 V CB -2.127 29.464 31.823 -0.386 0.000 1.029 111 V HN 0.583 nan 8.190 nan 0.000 0.428 112 H N -1.059 117.702 119.070 -0.514 0.000 3.080 112 H HA -0.159 4.397 4.556 -0.000 0.000 0.254 112 H C 0.419 175.273 175.328 -0.791 0.000 1.179 112 H CA 1.055 56.612 56.048 -0.817 0.000 1.144 112 H CB -1.630 27.965 29.762 -0.278 0.000 1.261 112 H HN 0.632 nan 8.280 nan 0.000 0.333 113 D N 0.212 120.311 120.400 -0.502 0.000 2.619 113 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 113 D C 0.628 176.799 176.300 -0.215 0.000 1.133 113 D CA -0.147 53.711 54.000 -0.237 0.000 1.017 113 D CB -0.327 40.417 40.800 -0.094 0.000 1.077 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 Y N 0.700 121.027 120.300 0.046 0.000 2.274 114 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 114 Y C 2.337 178.257 175.900 0.032 0.000 1.145 114 Y CA 0.750 58.869 58.100 0.032 0.000 1.203 114 Y CB -0.520 37.962 38.460 0.038 0.000 0.984 114 Y HN 0.306 nan 8.280 nan 0.000 0.533 115 V N -1.569 118.449 119.914 0.173 0.000 2.488 115 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 115 V C 2.034 178.183 176.094 0.090 0.000 1.046 115 V CA 2.130 64.501 62.300 0.118 0.000 1.053 115 V CB -0.563 31.320 31.823 0.099 0.000 0.679 115 V HN 0.343 nan 8.190 nan 0.000 0.458 116 S N 0.494 116.250 115.700 0.093 0.000 2.359 116 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 116 S C 2.024 176.664 174.600 0.066 0.000 1.035 116 S CA 2.252 60.506 58.200 0.089 0.000 1.018 116 S CB -0.590 62.668 63.200 0.098 0.000 0.876 116 S HN 0.759 nan 8.310 nan 0.000 0.448 117 R N 1.187 121.717 120.500 0.051 0.000 2.091 117 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 117 R C 1.959 178.287 176.300 0.048 0.000 1.136 117 R CA 2.001 58.127 56.100 0.043 0.000 0.959 117 R CB -0.443 29.888 30.300 0.052 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.437 118 D N -0.127 120.311 120.400 0.063 0.000 2.097 118 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 118 D C 2.092 178.399 176.300 0.011 0.000 0.984 118 D CA 1.630 55.654 54.000 0.041 0.000 0.826 118 D CB -0.060 40.768 40.800 0.047 0.000 0.973 118 D HN 0.300 nan 8.370 nan 0.000 0.460 119 M N -0.408 119.197 119.600 0.008 0.000 2.082 119 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 119 M C 1.908 178.178 176.300 -0.051 0.000 1.069 119 M CA 1.532 56.815 55.300 -0.030 0.000 1.102 119 M CB -0.135 32.447 32.600 -0.030 0.000 1.336 119 M HN 0.135 nan 8.290 nan 0.000 0.404 120 M N -0.120 119.476 119.600 -0.007 0.000 2.229 120 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 120 M C 2.029 178.314 176.300 -0.026 0.000 1.063 120 M CA 1.381 56.682 55.300 0.001 0.000 1.114 120 M CB -0.450 32.181 32.600 0.052 0.000 1.387 120 M HN 0.351 nan 8.290 nan 0.000 0.420 121 I N 0.045 120.606 120.570 -0.016 0.000 2.286 121 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 121 I C 2.330 178.427 176.117 -0.033 0.000 1.115 121 I CA 1.305 62.594 61.300 -0.018 0.000 1.392 121 I CB -0.354 37.644 38.000 -0.003 0.000 1.065 121 I HN 0.341 nan 8.210 nan 0.000 0.418 122 E N 0.900 121.076 120.200 -0.041 0.000 2.051 122 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 122 E C 2.329 178.884 176.600 -0.076 0.000 0.991 122 E CA 1.311 57.685 56.400 -0.044 0.000 0.799 122 E CB -0.039 29.639 29.700 -0.037 0.000 0.748 122 E HN 0.471 nan 8.360 nan 0.000 0.449 123 I N 0.763 121.244 120.570 -0.148 0.000 2.226 123 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 123 I C 2.482 178.474 176.117 -0.207 0.000 1.100 123 I CA 0.519 61.628 61.300 -0.318 0.000 1.374 123 I CB -0.154 37.560 38.000 -0.477 0.000 1.057 123 I HN 0.171 nan 8.210 nan 0.000 0.413 124 L N 1.029 122.188 121.223 -0.107 0.000 2.083 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 124 L C 2.587 179.430 176.870 -0.044 0.000 1.083 124 L CA 1.754 56.562 54.840 -0.053 0.000 0.752 124 L CB -0.734 41.311 42.059 -0.024 0.000 0.899 124 L HN 0.102 nan 8.230 nan 0.000 0.433 125 R N -0.673 119.801 120.500 -0.044 0.000 2.096 125 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 125 R C 1.827 178.096 176.300 -0.053 0.000 1.127 125 R CA 1.785 57.867 56.100 -0.031 0.000 0.968 125 R CB -0.252 30.036 30.300 -0.021 0.000 0.861 125 R HN 0.417 nan 8.270 nan 0.000 0.440 126 D N 0.330 120.686 120.400 -0.073 0.000 2.117 126 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 126 D C 1.841 177.921 176.300 -0.367 0.000 0.987 126 D CA 1.031 54.943 54.000 -0.147 0.000 0.829 126 D CB -0.079 40.738 40.800 0.029 0.000 0.961 126 D HN 0.252 nan 8.370 nan 0.000 0.460 127 E N 0.696 120.781 120.200 -0.193 0.000 2.047 127 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 127 E C 2.064 178.659 176.600 -0.008 0.000 0.987 127 E CA 0.615 56.962 56.400 -0.088 0.000 0.799 127 E CB -0.360 29.377 29.700 0.061 0.000 0.752 127 E HN 0.354 nan 8.360 nan 0.000 0.449 128 E N 0.311 120.511 120.200 -0.001 0.000 2.097 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 128 E C 2.039 178.675 176.600 0.059 0.000 1.000 128 E CA 1.549 57.971 56.400 0.038 0.000 0.804 128 E CB -0.502 29.210 29.700 0.020 0.000 0.740 128 E HN 0.326 nan 8.360 nan 0.000 0.454 129 G N -0.915 107.891 108.800 0.010 0.000 2.421 129 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 129 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 129 G C 1.088 176.113 174.900 0.208 0.000 1.171 129 G CA 1.272 46.413 45.100 0.069 0.000 0.775 129 G HN 0.415 nan 8.290 nan 0.000 0.543 130 H N 0.076 119.263 119.070 0.195 0.000 2.352 130 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 130 H C 2.643 178.161 175.328 0.317 0.000 1.097 130 H CA 0.877 57.083 56.048 0.264 0.000 1.311 130 H CB -0.004 29.912 29.762 0.258 0.000 1.377 130 H HN 0.307 nan 8.280 nan 0.000 0.504 131 I N 0.617 121.398 120.570 0.352 0.000 2.163 131 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 131 I C 2.402 178.646 176.117 0.212 0.000 1.085 131 I CA 1.506 62.957 61.300 0.250 0.000 1.347 131 I CB -0.184 37.916 38.000 0.168 0.000 1.044 131 I HN 0.270 nan 8.210 nan 0.000 0.408 132 D N -0.017 120.501 120.400 0.196 0.000 2.133 132 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 132 D C 1.911 178.326 176.300 0.192 0.000 0.997 132 D CA 1.400 55.496 54.000 0.160 0.000 0.840 132 D CB -0.222 40.665 40.800 0.145 0.000 0.947 132 D HN 0.409 nan 8.370 nan 0.000 0.452 133 W N 0.443 121.815 121.300 0.121 0.000 2.353 133 W HA -0.162 4.498 4.660 0.000 0.000 0.319 133 W C 2.020 178.612 176.519 0.121 0.000 1.207 133 W CA 0.953 58.370 57.345 0.120 0.000 1.291 133 W CB -0.580 28.966 29.460 0.142 0.000 1.159 133 W HN -0.027 nan 8.180 nan 0.000 0.478 134 L N 1.137 122.441 121.223 0.135 0.000 1.997 134 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 134 L C 2.298 179.077 176.870 -0.151 0.000 1.074 134 L CA 2.326 57.121 54.840 -0.075 0.000 0.763 134 L CB -1.856 40.303 42.059 0.166 0.000 0.890 134 L HN 0.207 nan 8.230 nan 0.000 0.434 135 E N -1.185 118.989 120.200 -0.043 0.000 2.085 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 135 E C 1.956 178.491 176.600 -0.108 0.000 0.994 135 E CA 1.896 58.265 56.400 -0.052 0.000 0.801 135 E CB -0.108 29.592 29.700 -0.000 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 T N 1.210 115.684 114.554 -0.133 0.000 2.737 136 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 136 T C 1.598 176.171 174.700 -0.212 0.000 1.038 136 T CA 0.958 62.974 62.100 -0.139 0.000 1.144 136 T CB -0.128 68.677 68.868 -0.104 0.000 0.866 136 T HN 0.089 nan 8.240 nan 0.000 0.434 137 E N 1.329 121.293 120.200 -0.394 0.000 2.058 137 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 137 E C 2.359 178.756 176.600 -0.339 0.000 0.997 137 E CA 0.809 56.985 56.400 -0.374 0.000 0.801 137 E CB -0.600 28.712 29.700 -0.647 0.000 0.746 137 E HN 0.450 nan 8.360 nan 0.000 0.450 138 L N 1.177 122.222 121.223 -0.296 0.000 2.042 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 138 L C 2.066 178.812 176.870 -0.207 0.000 1.076 138 L CA 1.265 55.955 54.840 -0.249 0.000 0.749 138 L CB -0.388 41.576 42.059 -0.159 0.000 0.893 138 L HN 0.018 nan 8.230 nan 0.000 0.432 139 D N -0.081 120.227 120.400 -0.152 0.000 2.144 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 139 D C 2.385 178.622 176.300 -0.105 0.000 0.978 139 D CA 1.001 54.937 54.000 -0.107 0.000 0.833 139 D CB -0.107 40.650 40.800 -0.071 0.000 0.961 139 D HN 0.254 nan 8.370 nan 0.000 0.470 140 L N 0.374 121.531 121.223 -0.110 0.000 2.083 140 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 140 L C 2.429 179.250 176.870 -0.083 0.000 1.083 140 L CA 0.603 55.419 54.840 -0.040 0.000 0.752 140 L CB -0.228 41.872 42.059 0.067 0.000 0.899 140 L HN 0.032 nan 8.230 nan 0.000 0.433 141 I N -0.590 119.793 120.570 -0.311 0.000 2.208 141 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 141 I C 2.760 178.773 176.117 -0.173 0.000 1.097 141 I CA 1.322 62.379 61.300 -0.406 0.000 1.363 141 I CB -0.341 37.287 38.000 -0.620 0.000 1.051 141 I HN 0.429 nan 8.210 nan 0.000 0.413 142 Q N 1.472 121.187 119.800 -0.142 0.000 2.123 142 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 142 Q C 2.054 178.024 176.000 -0.050 0.000 0.966 142 Q CA 1.417 57.169 55.803 -0.085 0.000 0.845 142 Q CB 0.124 28.815 28.738 -0.078 0.000 0.907 142 Q HN 0.496 nan 8.270 nan 0.000 0.439 143 K N 0.331 120.706 120.400 -0.042 0.000 2.062 143 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 143 K C 2.176 178.774 176.600 -0.004 0.000 1.051 143 K CA 1.618 57.894 56.287 -0.019 0.000 0.941 143 K CB -0.134 32.359 32.500 -0.012 0.000 0.719 143 K HN 0.374 nan 8.250 nan 0.000 0.440 144 M N -1.194 118.413 119.600 0.011 0.000 2.465 144 M HA 0.239 4.719 4.480 -0.000 0.000 0.249 144 M C 0.327 176.643 176.300 0.028 0.000 1.130 144 M CA 0.555 55.872 55.300 0.028 0.000 1.067 144 M CB 0.740 33.373 32.600 0.055 0.000 1.394 144 M HN 0.080 nan 8.290 nan 0.000 0.483 145 G N 1.770 110.578 108.800 0.013 0.000 2.730 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 145 G C -0.406 174.513 174.900 0.033 0.000 1.343 145 G CA -0.283 44.821 45.100 0.006 0.000 0.826 145 G HN 0.346 nan 8.290 nan 0.000 0.582 146 L N 0.418 121.648 121.223 0.013 0.000 2.072 146 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 146 L C 2.827 179.744 176.870 0.078 0.000 1.079 146 L CA 2.940 57.801 54.840 0.036 0.000 0.752 146 L CB -0.795 41.259 42.059 -0.008 0.000 0.906 146 L HN 0.782 nan 8.230 nan 0.000 0.436 147 Q N -0.447 119.375 119.800 0.037 0.000 2.061 147 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 147 Q C 2.069 178.089 176.000 0.033 0.000 0.984 147 Q CA 2.203 58.021 55.803 0.025 0.000 0.846 147 Q CB -0.363 28.379 28.738 0.006 0.000 0.902 147 Q HN 0.681 nan 8.270 nan 0.000 0.421 148 N N -0.471 118.253 118.700 0.041 0.000 2.166 148 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 148 N C 1.668 177.202 175.510 0.040 0.000 1.019 148 N CA 0.766 53.834 53.050 0.031 0.000 0.856 148 N CB -0.135 38.371 38.487 0.032 0.000 0.993 148 N HN 0.209 nan 8.380 nan 0.000 0.426 149 Y N 1.521 121.801 120.300 -0.033 0.000 2.128 149 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 149 Y C 1.993 177.870 175.900 -0.037 0.000 1.154 149 Y CA 1.252 59.328 58.100 -0.040 0.000 1.149 149 Y CB -0.299 38.131 38.460 -0.051 0.000 0.976 149 Y HN -0.006 nan 8.280 nan 0.000 0.505 150 L N 0.842 122.088 121.223 0.039 0.000 2.017 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 150 L C 2.625 179.439 176.870 -0.093 0.000 1.073 150 L CA 2.146 56.968 54.840 -0.029 0.000 0.745 150 L CB -1.650 40.427 42.059 0.031 0.000 0.894 150 L HN 0.433 nan 8.230 nan 0.000 0.432 151 Q N -0.622 119.141 119.800 -0.061 0.000 2.181 151 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 151 Q C 1.892 177.835 176.000 -0.095 0.000 0.980 151 Q CA 1.815 57.583 55.803 -0.058 0.000 0.862 151 Q CB -0.017 28.700 28.738 -0.035 0.000 0.905 151 Q HN 0.495 nan 8.270 nan 0.000 0.429 152 A N 0.173 122.901 122.820 -0.153 0.000 2.209 152 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 152 A C 1.489 178.948 177.584 -0.208 0.000 1.158 152 A CA 0.740 52.670 52.037 -0.178 0.000 0.742 152 A CB 0.018 18.891 19.000 -0.212 0.000 0.790 152 A HN 0.413 nan 8.150 nan 0.000 0.472 153 Q N -0.916 118.747 119.800 -0.228 0.000 2.282 153 Q HA 0.294 4.634 4.340 -0.000 0.000 0.206 153 Q C 1.495 177.446 176.000 -0.083 0.000 0.878 153 Q CA 0.054 55.748 55.803 -0.181 0.000 0.944 153 Q CB -0.090 28.505 28.738 -0.238 0.000 1.100 153 Q HN 0.722 nan 8.270 nan 0.000 0.509 154 I N 0.614 121.147 120.570 -0.062 0.000 2.394 154 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 154 I C 0.402 176.508 176.117 -0.019 0.000 1.136 154 I CA 1.032 62.318 61.300 -0.024 0.000 1.425 154 I CB 0.298 38.285 38.000 -0.021 0.000 1.079 154 I HN 0.015 nan 8.210 nan 0.000 0.425 155 R N 1.163 121.644 120.500 -0.031 0.000 2.637 155 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 155 R C -0.403 175.880 176.300 -0.027 0.000 0.963 155 R CA -0.631 55.455 56.100 -0.024 0.000 0.901 155 R CB 1.263 31.549 30.300 -0.023 0.000 1.160 155 R HN 0.102 nan 8.270 nan 0.000 0.457 156 E N 2.227 122.414 120.200 -0.023 0.000 2.384 156 E HA -0.011 4.339 4.350 -0.000 0.000 0.266 156 E C -0.719 175.867 176.600 -0.024 0.000 1.012 156 E CA -0.195 56.190 56.400 -0.024 0.000 0.901 156 E CB 1.014 30.699 29.700 -0.025 0.000 0.967 156 E HN 0.474 nan 8.360 nan 0.000 0.435 157 E N 2.256 122.442 120.200 -0.023 0.000 2.257 157 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 157 E C 0.153 176.739 176.600 -0.024 0.000 1.049 157 E CA -0.334 56.054 56.400 -0.020 0.000 0.876 157 E CB 0.707 30.399 29.700 -0.012 0.000 1.035 157 E HN 0.632 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.788 108.800 -0.020 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925