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 3phw_1_G DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTMP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RMLSDNEWGS DATA SEQUENCE TLEASMLAKE MGITIIIWTV AASDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF E 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.073 0.000 2.045 2 D CA 0.000 54.077 54.000 0.128 0.000 0.868 2 D CB 0.000 40.855 40.800 0.092 0.000 0.688 3 F N 1.864 121.758 119.950 -0.094 0.000 2.102 3 F HA 0.042 4.569 4.527 0.001 0.000 0.298 3 F C 1.440 177.033 175.800 -0.346 0.000 1.105 3 F CA 1.239 59.086 58.000 -0.254 0.000 1.239 3 F CB 0.020 38.760 39.000 -0.433 0.000 0.991 3 F HN -0.033 nan 8.300 nan 0.000 0.474 4 L N 0.421 121.360 121.223 -0.473 0.000 2.275 4 L HA -0.090 4.250 4.340 0.000 0.000 0.215 4 L C 2.219 178.927 176.870 -0.270 0.000 1.119 4 L CA 1.359 55.856 54.840 -0.572 0.000 0.790 4 L CB -1.221 40.539 42.059 -0.498 0.000 0.919 4 L HN 0.260 nan 8.230 nan 0.000 0.443 5 R N -0.589 119.885 120.500 -0.044 0.000 2.297 5 R HA 0.005 4.346 4.340 0.000 0.000 0.197 5 R C 1.887 178.159 176.300 -0.046 0.000 0.943 5 R CA 0.811 56.953 56.100 0.069 0.000 1.038 5 R CB 0.174 30.548 30.300 0.124 0.000 0.957 5 R HN 0.365 nan 8.270 nan 0.000 0.484 6 S N -0.187 115.403 115.700 -0.184 0.000 2.540 6 S HA 0.177 4.647 4.470 0.000 0.000 0.218 6 S C 0.723 175.161 174.600 -0.269 0.000 0.977 6 S CA -0.439 57.653 58.200 -0.181 0.000 0.918 6 S CB 0.059 63.167 63.200 -0.155 0.000 0.806 6 S HN 0.079 nan 8.310 nan 0.000 0.496 7 L N 2.717 123.729 121.223 -0.351 0.000 2.559 7 L HA 0.166 4.506 4.340 0.000 0.000 0.274 7 L C 0.073 176.735 176.870 -0.347 0.000 1.205 7 L CA 0.134 54.712 54.840 -0.437 0.000 0.907 7 L CB 0.049 41.875 42.059 -0.388 0.000 1.153 7 L HN 0.217 nan 8.230 nan 0.000 0.490 8 D N 3.917 124.076 120.400 -0.402 0.000 2.467 8 D HA 0.215 4.855 4.640 0.000 0.000 0.220 8 D C -0.991 175.131 176.300 -0.298 0.000 1.103 8 D CA -0.252 53.605 54.000 -0.238 0.000 0.886 8 D CB 0.257 40.968 40.800 -0.149 0.000 1.025 8 D HN 0.131 nan 8.370 nan 0.000 0.514 9 W N 2.673 123.951 121.300 -0.037 0.000 2.338 9 W HA 0.329 4.989 4.660 0.000 0.000 0.307 9 W C 0.420 176.988 176.519 0.081 0.000 1.167 9 W CA -0.669 56.671 57.345 -0.008 0.000 1.208 9 W CB 1.349 30.734 29.460 -0.125 0.000 1.228 9 W HN 0.080 nan 8.180 nan 0.000 0.499 10 T N 3.315 118.058 114.554 0.315 0.000 2.771 10 T HA 0.182 4.532 4.350 0.000 0.000 0.281 10 T C -0.425 174.401 174.700 0.209 0.000 0.982 10 T CA -0.703 61.526 62.100 0.216 0.000 0.978 10 T CB 1.171 70.093 68.868 0.091 0.000 0.930 10 T HN 0.304 nan 8.240 nan 0.000 0.447 11 Q N 2.617 122.481 119.800 0.107 0.000 2.296 11 Q HA 0.338 4.678 4.340 0.000 0.000 0.262 11 Q C 0.690 176.593 176.000 -0.162 0.000 0.981 11 Q CA -0.245 55.423 55.803 -0.225 0.000 0.905 11 Q CB 0.658 29.228 28.738 -0.280 0.000 1.186 11 Q HN 0.590 nan 8.270 nan 0.000 0.399 12 V N 2.367 122.158 119.914 -0.204 0.000 3.455 12 V HA 0.494 4.614 4.120 0.000 0.000 0.250 12 V C 0.544 176.559 176.094 -0.131 0.000 1.230 12 V CA 0.149 62.374 62.300 -0.123 0.000 1.105 12 V CB 0.030 31.800 31.823 -0.089 0.000 0.850 12 V HN 0.727 nan 8.190 nan 0.000 0.461 13 I N -0.070 120.389 120.570 -0.185 0.000 2.947 13 I HA 0.674 4.844 4.170 0.000 0.000 0.301 13 I C -0.122 175.882 176.117 -0.189 0.000 1.453 13 I CA -0.613 60.600 61.300 -0.146 0.000 0.984 13 I CB 1.974 39.916 38.000 -0.098 0.000 1.333 13 I HN 0.199 nan 8.210 nan 0.000 0.475 14 A N 3.593 126.333 122.820 -0.134 0.000 2.583 14 A HA 0.359 4.679 4.320 0.000 0.000 0.249 14 A C 1.263 178.764 177.584 -0.139 0.000 1.035 14 A CA 1.205 53.166 52.037 -0.127 0.000 0.777 14 A CB -1.034 17.923 19.000 -0.072 0.000 0.942 14 A HN 1.937 nan 8.150 nan 0.000 0.516 15 G N 1.834 110.526 108.800 -0.179 0.000 2.166 15 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 15 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 15 G C 0.032 174.844 174.900 -0.147 0.000 0.986 15 G CA 0.834 45.867 45.100 -0.112 0.000 0.683 15 G HN 1.118 nan 8.290 nan 0.000 0.527 16 Q N -0.882 118.706 119.800 -0.353 0.000 2.304 16 Q HA 0.657 4.997 4.340 0.000 0.000 0.270 16 Q C -1.174 174.537 176.000 -0.482 0.000 1.035 16 Q CA -0.716 54.877 55.803 -0.351 0.000 0.781 16 Q CB 1.803 30.392 28.738 -0.247 0.000 1.261 16 Q HN 0.400 nan 8.270 nan 0.000 0.444 17 Y N -0.045 120.102 120.300 -0.254 0.000 2.562 17 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 17 Y C -0.189 175.737 175.900 0.044 0.000 1.025 17 Y CA -1.145 56.915 58.100 -0.067 0.000 1.082 17 Y CB 1.913 40.352 38.460 -0.035 0.000 1.264 17 Y HN 0.284 nan 8.280 nan 0.000 0.478 18 V N 1.562 121.664 119.914 0.313 0.000 2.789 18 V HA 0.673 4.793 4.120 0.000 0.000 0.311 18 V C -0.778 175.368 176.094 0.086 0.000 1.073 18 V CA -0.776 61.637 62.300 0.188 0.000 0.921 18 V CB 1.992 33.840 31.823 0.043 0.000 1.009 18 V HN 0.852 nan 8.190 nan 0.000 0.426 19 S N 2.451 118.039 115.700 -0.186 0.000 2.599 19 S HA 0.627 5.097 4.470 0.000 0.000 0.287 19 S C -0.811 173.672 174.600 -0.196 0.000 1.105 19 S CA -0.814 57.120 58.200 -0.443 0.000 0.899 19 S CB 2.253 64.665 63.200 -1.313 0.000 1.100 19 S HN 0.606 nan 8.310 nan 0.000 0.482 20 N N 1.825 120.444 118.700 -0.135 0.000 2.646 20 N HA 0.341 5.081 4.740 0.000 0.000 0.303 20 N C -2.811 172.717 175.510 0.030 0.000 1.921 20 N CA -0.625 52.416 53.050 -0.014 0.000 0.872 20 N CB 0.891 39.370 38.487 -0.012 0.000 1.327 20 N HN 0.513 nan 8.380 nan 0.000 0.492 21 P HA 0.303 nan 4.420 nan 0.000 0.275 21 P C -0.283 177.186 177.300 0.281 0.000 1.266 21 P CA -0.200 63.008 63.100 0.181 0.000 0.793 21 P CB 1.307 33.124 31.700 0.194 0.000 1.074 22 R N 0.574 121.288 120.500 0.358 0.000 2.473 22 R HA 0.599 4.939 4.340 0.000 0.000 0.303 22 R C -0.938 175.565 176.300 0.338 0.000 1.002 22 R CA -0.417 55.828 56.100 0.242 0.000 0.884 22 R CB 0.786 31.158 30.300 0.120 0.000 1.173 22 R HN 0.607 nan 8.270 nan 0.000 0.464 23 F N -1.188 118.768 119.950 0.011 0.000 2.713 23 F HA 0.405 4.932 4.527 0.000 0.000 0.311 23 F C -1.222 174.582 175.800 0.008 0.000 1.141 23 F CA -1.442 56.539 58.000 -0.031 0.000 0.939 23 F CB 1.265 40.234 39.000 -0.051 0.000 1.325 23 F HN 0.190 nan 8.300 nan 0.000 0.453 24 N N 2.611 121.355 118.700 0.074 0.000 2.442 24 N HA 0.201 4.941 4.740 0.000 0.000 0.265 24 N C 0.955 176.509 175.510 0.073 0.000 1.138 24 N CA -0.606 52.434 53.050 -0.016 0.000 0.956 24 N CB 1.109 39.603 38.487 0.012 0.000 1.067 24 N HN 0.512 nan 8.380 nan 0.000 0.474 25 I N 1.587 122.097 120.570 -0.100 0.000 2.194 25 I HA -0.276 3.894 4.170 0.000 0.000 0.246 25 I C 2.216 178.508 176.117 0.292 0.000 1.093 25 I CA 1.717 63.061 61.300 0.073 0.000 1.355 25 I CB -0.936 37.032 38.000 -0.055 0.000 1.046 25 I HN 0.597 nan 8.210 nan 0.000 0.413 26 S N -0.840 114.948 115.700 0.147 0.000 2.607 26 S HA -0.051 4.419 4.470 0.000 0.000 0.224 26 S C 1.263 175.912 174.600 0.081 0.000 0.969 26 S CA 0.325 58.604 58.200 0.131 0.000 0.927 26 S CB -0.167 63.074 63.200 0.068 0.000 0.772 26 S HN 0.317 nan 8.310 nan 0.000 0.533 27 D N 0.510 120.944 120.400 0.057 0.000 2.249 27 D HA 0.105 4.745 4.640 0.000 0.000 0.205 27 D C 0.562 176.621 176.300 -0.402 0.000 0.962 27 D CA 0.945 54.832 54.000 -0.189 0.000 0.860 27 D CB -0.022 40.593 40.800 -0.308 0.000 0.955 27 D HN 0.617 nan 8.370 nan 0.000 0.505 28 Y N -2.122 118.187 120.300 0.016 0.000 2.425 28 Y HA 0.287 4.837 4.550 0.001 0.000 0.261 28 Y C -0.087 175.593 175.900 -0.367 0.000 1.084 28 Y CA -0.350 57.563 58.100 -0.311 0.000 1.248 28 Y CB 0.713 38.751 38.460 -0.704 0.000 1.270 28 Y HN -0.249 nan 8.280 nan 0.000 0.524 29 F N 0.838 120.916 119.950 0.214 0.000 2.532 29 F HA 0.342 4.869 4.527 -0.000 0.000 0.321 29 F C 0.086 175.965 175.800 0.132 0.000 1.089 29 F CA -1.621 56.481 58.000 0.170 0.000 0.926 29 F CB 1.384 40.470 39.000 0.142 0.000 1.168 29 F HN -0.252 nan 8.300 nan 0.000 0.459 30 E N 3.631 124.022 120.200 0.318 0.000 2.259 30 E HA 0.330 4.680 4.350 0.000 0.000 0.281 30 E C -0.887 175.839 176.600 0.210 0.000 1.037 30 E CA -0.313 56.214 56.400 0.212 0.000 0.854 30 E CB 0.708 30.505 29.700 0.162 0.000 1.051 30 E HN 0.539 nan 8.360 nan 0.000 0.409 31 I N 4.737 125.397 120.570 0.150 0.000 2.352 31 I HA 0.103 4.273 4.170 0.000 0.000 0.290 31 I C -0.396 175.777 176.117 0.093 0.000 1.036 31 I CA -0.758 60.611 61.300 0.116 0.000 1.336 31 I CB 1.346 39.398 38.000 0.087 0.000 1.407 31 I HN 0.305 nan 8.210 nan 0.000 0.497 32 V N 7.220 127.188 119.914 0.090 0.000 2.294 32 V HA 0.286 4.406 4.120 0.000 0.000 0.272 32 V C 0.452 176.583 176.094 0.062 0.000 1.027 32 V CA -0.841 61.501 62.300 0.070 0.000 0.823 32 V CB 0.562 32.427 31.823 0.070 0.000 1.030 32 V HN 0.613 nan 8.190 nan 0.000 0.457 33 R N 3.549 124.081 120.500 0.054 0.000 2.590 33 R HA 0.333 4.673 4.340 0.000 0.000 0.274 33 R C -0.139 176.186 176.300 0.041 0.000 1.061 33 R CA -0.156 55.981 56.100 0.061 0.000 1.081 33 R CB 0.575 30.899 30.300 0.040 0.000 0.984 33 R HN 0.581 nan 8.270 nan 0.000 0.448 34 Q N 1.967 121.812 119.800 0.074 0.000 2.348 34 Q HA 0.455 4.796 4.340 0.000 0.000 0.271 34 Q C -2.104 173.893 176.000 -0.004 0.000 1.067 34 Q CA -2.285 53.513 55.803 -0.009 0.000 0.839 34 Q CB 1.028 29.766 28.738 0.000 0.000 1.354 34 Q HN 0.292 nan 8.270 nan 0.000 0.447 35 P HA -0.044 nan 4.420 nan 0.000 0.267 35 P C 0.337 177.658 177.300 0.036 0.000 1.195 35 P CA 0.258 63.285 63.100 -0.122 0.000 0.773 35 P CB 0.398 31.919 31.700 -0.299 0.000 0.837 36 G N 0.812 109.636 108.800 0.040 0.000 3.574 36 G HA2 0.197 4.157 3.960 0.000 0.000 0.262 36 G HA3 0.197 4.157 3.960 0.000 0.000 0.262 36 G C -0.281 174.682 174.900 0.106 0.000 1.231 36 G CA -0.243 44.905 45.100 0.080 0.000 1.608 36 G HN 0.564 nan 8.290 nan 0.000 0.628 37 D N -1.790 118.688 120.400 0.131 0.000 2.621 37 D HA 0.456 5.096 4.640 0.000 0.000 0.255 37 D C 1.335 177.749 176.300 0.189 0.000 1.122 37 D CA -0.446 53.642 54.000 0.146 0.000 1.096 37 D CB 0.689 41.556 40.800 0.112 0.000 1.282 37 D HN -0.111 nan 8.370 nan 0.000 0.619 38 G N -1.503 107.433 108.800 0.225 0.000 2.920 38 G HA2 -0.076 3.885 3.960 0.000 0.000 0.208 38 G HA3 -0.076 3.885 3.960 0.000 0.000 0.208 38 G C 0.345 175.394 174.900 0.247 0.000 1.159 38 G CA -0.185 45.128 45.100 0.356 0.000 0.784 38 G HN 0.562 nan 8.290 nan 0.000 0.535 39 N N -0.223 118.512 118.700 0.059 0.000 2.270 39 N HA 0.039 4.779 4.740 0.000 0.000 0.198 39 N C 2.102 177.561 175.510 -0.085 0.000 1.117 39 N CA 0.217 53.184 53.050 -0.137 0.000 0.845 39 N CB 0.129 38.047 38.487 -0.948 0.000 0.980 39 N HN 0.443 nan 8.380 nan 0.000 0.486 40 C N -0.387 118.960 119.300 0.077 0.000 2.403 40 C HA -0.140 4.320 4.460 0.000 0.000 0.277 40 C C 2.281 177.274 174.990 0.006 0.000 1.248 40 C CA 0.103 59.159 59.018 0.065 0.000 1.762 40 C CB -1.643 25.966 27.740 -0.219 0.000 2.014 40 C HN 0.425 nan 8.230 nan 0.000 0.486 41 F N 1.786 121.619 119.950 -0.196 0.000 2.095 41 F HA -0.065 4.463 4.527 0.000 0.000 0.298 41 F C 2.335 177.840 175.800 -0.492 0.000 1.104 41 F CA 1.812 59.495 58.000 -0.528 0.000 1.232 41 F CB -0.716 37.765 39.000 -0.864 0.000 0.987 41 F HN 0.261 nan 8.300 nan 0.000 0.475 42 Y N -0.850 119.345 120.300 -0.174 0.000 2.263 42 Y HA -0.199 4.351 4.550 0.000 0.000 0.292 42 Y C 2.787 178.593 175.900 -0.156 0.000 1.130 42 Y CA 1.447 59.424 58.100 -0.205 0.000 1.179 42 Y CB -1.029 37.442 38.460 0.018 0.000 0.998 42 Y HN 0.103 nan 8.280 nan 0.000 0.532 43 H N -0.327 118.760 119.070 0.027 0.000 2.319 43 H HA -0.170 4.387 4.556 0.001 0.000 0.297 43 H C 2.374 177.662 175.328 -0.067 0.000 1.097 43 H CA 1.726 57.768 56.048 -0.011 0.000 1.285 43 H CB -0.539 29.181 29.762 -0.069 0.000 1.368 43 H HN 0.266 nan 8.280 nan 0.000 0.495 44 S N 0.532 116.211 115.700 -0.035 0.000 2.356 44 S HA -0.091 4.379 4.470 0.000 0.000 0.223 44 S C 2.359 176.864 174.600 -0.158 0.000 1.032 44 S CA 0.861 58.998 58.200 -0.105 0.000 1.005 44 S CB -0.082 63.024 63.200 -0.158 0.000 0.867 44 S HN 0.223 nan 8.310 nan 0.000 0.449 45 I N 2.186 122.563 120.570 -0.322 0.000 2.163 45 I HA -0.202 3.969 4.170 0.000 0.000 0.243 45 I C 2.714 178.785 176.117 -0.076 0.000 1.085 45 I CA 1.449 62.598 61.300 -0.253 0.000 1.347 45 I CB -1.819 35.963 38.000 -0.364 0.000 1.044 45 I HN 0.238 nan 8.210 nan 0.000 0.408 46 A N 0.517 123.329 122.820 -0.013 0.000 1.902 46 A HA -0.253 4.067 4.320 0.000 0.000 0.217 46 A C 2.284 179.894 177.584 0.043 0.000 1.181 46 A CA 1.888 53.957 52.037 0.053 0.000 0.623 46 A CB -0.669 18.403 19.000 0.119 0.000 0.818 46 A HN 0.421 nan 8.150 nan 0.000 0.443 47 E N 0.132 120.357 120.200 0.043 0.000 2.114 47 E HA -0.188 4.162 4.350 0.000 0.000 0.199 47 E C 1.563 178.184 176.600 0.035 0.000 1.008 47 E CA 1.709 58.134 56.400 0.041 0.000 0.810 47 E CB -0.326 29.397 29.700 0.039 0.000 0.739 47 E HN 0.613 nan 8.360 nan 0.000 0.456 48 L N -0.787 120.450 121.223 0.023 0.000 2.585 48 L HA 0.159 4.500 4.340 0.000 0.000 0.226 48 L C 1.571 178.459 176.870 0.030 0.000 1.113 48 L CA 1.004 55.864 54.840 0.033 0.000 0.876 48 L CB 0.203 42.282 42.059 0.033 0.000 1.072 48 L HN 0.246 nan 8.230 nan 0.000 0.468 49 T N -4.801 109.767 114.554 0.022 0.000 3.058 49 T HA 0.361 4.711 4.350 0.000 0.000 0.278 49 T C 0.395 175.104 174.700 0.015 0.000 0.974 49 T CA -0.229 61.886 62.100 0.025 0.000 0.893 49 T CB 0.330 69.216 68.868 0.030 0.000 1.138 49 T HN -0.069 nan 8.240 nan 0.000 0.529 50 M N 2.349 121.953 119.600 0.007 0.000 2.321 50 M HA 0.523 5.003 4.480 0.000 0.000 0.315 50 M C -2.884 173.406 176.300 -0.017 0.000 1.052 50 M CA -2.087 53.197 55.300 -0.026 0.000 0.936 50 M CB 2.295 34.873 32.600 -0.037 0.000 1.639 50 M HN -0.148 nan 8.290 nan 0.000 0.433 51 P HA 0.139 nan 4.420 nan 0.000 0.271 51 P C -0.609 176.685 177.300 -0.011 0.000 1.218 51 P CA 0.012 63.103 63.100 -0.016 0.000 0.780 51 P CB 0.341 32.026 31.700 -0.025 0.000 0.901 52 N N -0.607 118.096 118.700 0.005 0.000 2.727 52 N HA -0.189 4.551 4.740 0.000 0.000 0.249 52 N C 0.150 175.676 175.510 0.027 0.000 1.048 52 N CA 0.791 53.850 53.050 0.015 0.000 0.714 52 N CB -0.546 37.946 38.487 0.009 0.000 0.959 52 N HN 0.539 nan 8.380 nan 0.000 0.544 53 K N 1.778 122.198 120.400 0.032 0.000 2.489 53 K HA 0.034 4.354 4.320 0.000 0.000 0.278 53 K C 0.703 177.346 176.600 0.072 0.000 1.000 53 K CA 0.778 57.097 56.287 0.054 0.000 1.012 53 K CB 0.531 33.065 32.500 0.056 0.000 0.903 53 K HN 0.394 nan 8.250 nan 0.000 0.485 54 T N -0.113 114.505 114.554 0.106 0.000 2.724 54 T HA 0.249 4.599 4.350 0.000 0.000 0.274 54 T C 0.429 175.209 174.700 0.134 0.000 0.984 54 T CA -0.688 61.484 62.100 0.121 0.000 1.024 54 T CB 0.815 69.792 68.868 0.181 0.000 1.320 54 T HN 0.414 nan 8.240 nan 0.000 0.555 55 D N -0.488 119.949 120.400 0.063 0.000 2.378 55 D HA 0.096 4.736 4.640 0.000 0.000 0.227 55 D C 0.920 177.248 176.300 0.047 0.000 1.012 55 D CA 0.869 54.864 54.000 -0.008 0.000 0.905 55 D CB -0.176 40.518 40.800 -0.176 0.000 0.895 55 D HN 0.666 nan 8.370 nan 0.000 0.532 56 H N -1.771 117.478 119.070 0.298 0.000 2.827 56 H HA 0.250 4.806 4.556 0.000 0.000 0.269 56 H C 1.775 177.189 175.328 0.142 0.000 1.031 56 H CA 0.077 56.283 56.048 0.264 0.000 1.202 56 H CB 0.606 30.498 29.762 0.217 0.000 1.511 56 H HN -0.114 nan 8.280 nan 0.000 0.517 57 S N 0.630 116.482 115.700 0.254 0.000 2.469 57 S HA -0.202 4.268 4.470 0.000 0.000 0.238 57 S C 1.630 176.305 174.600 0.126 0.000 0.998 57 S CA 1.125 59.424 58.200 0.165 0.000 0.957 57 S CB -0.402 62.883 63.200 0.141 0.000 0.764 57 S HN 0.712 nan 8.310 nan 0.000 0.514 58 Y N 0.681 120.991 120.300 0.017 0.000 2.497 58 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 58 Y C 1.990 177.816 175.900 -0.124 0.000 1.137 58 Y CA 0.944 58.989 58.100 -0.093 0.000 1.285 58 Y CB -0.857 37.400 38.460 -0.338 0.000 0.991 58 Y HN 0.318 nan 8.280 nan 0.000 0.556 59 H N -0.898 117.781 119.070 -0.652 0.000 2.387 59 H HA -0.180 4.376 4.556 0.000 0.000 0.299 59 H C 1.678 176.915 175.328 -0.153 0.000 1.090 59 H CA 1.915 57.682 56.048 -0.469 0.000 1.332 59 H CB -0.698 28.826 29.762 -0.397 0.000 1.386 59 H HN 0.508 nan 8.280 nan 0.000 0.516 60 Y N 1.518 121.797 120.300 -0.035 0.000 2.097 60 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 60 Y C 2.510 178.408 175.900 -0.003 0.000 1.152 60 Y CA 1.173 59.267 58.100 -0.009 0.000 1.136 60 Y CB -0.291 38.176 38.460 0.011 0.000 0.975 60 Y HN 0.020 nan 8.280 nan 0.000 0.498 61 I N 0.347 121.017 120.570 0.168 0.000 2.226 61 I HA -0.306 3.864 4.170 0.000 0.000 0.245 61 I C 2.076 178.225 176.117 0.053 0.000 1.100 61 I CA 1.633 63.017 61.300 0.140 0.000 1.374 61 I CB -1.259 36.873 38.000 0.220 0.000 1.057 61 I HN 0.290 nan 8.210 nan 0.000 0.413 62 K N 0.258 120.595 120.400 -0.106 0.000 2.148 62 K HA -0.187 4.133 4.320 0.000 0.000 0.204 62 K C 2.217 178.730 176.600 -0.146 0.000 1.050 62 K CA 0.845 56.976 56.287 -0.260 0.000 0.942 62 K CB -0.122 32.116 32.500 -0.437 0.000 0.724 62 K HN 0.049 nan 8.250 nan 0.000 0.446 63 R N 1.667 122.079 120.500 -0.146 0.000 2.081 63 R HA -0.048 4.292 4.340 0.000 0.000 0.235 63 R C 1.935 178.146 176.300 -0.149 0.000 1.131 63 R CA 1.300 57.300 56.100 -0.167 0.000 0.960 63 R CB -0.632 29.522 30.300 -0.243 0.000 0.856 63 R HN 0.124 nan 8.270 nan 0.000 0.436 64 L N -0.443 120.687 121.223 -0.155 0.000 2.141 64 L HA -0.117 4.223 4.340 0.000 0.000 0.209 64 L C 2.057 178.939 176.870 0.020 0.000 1.094 64 L CA 1.702 56.494 54.840 -0.079 0.000 0.763 64 L CB -0.414 41.615 42.059 -0.049 0.000 0.908 64 L HN 0.260 nan 8.230 nan 0.000 0.437 65 T N -1.225 113.359 114.554 0.051 0.000 2.812 65 T HA -0.210 4.140 4.350 0.000 0.000 0.264 65 T C 1.751 176.500 174.700 0.082 0.000 1.042 65 T CA 1.262 63.436 62.100 0.123 0.000 1.140 65 T CB -0.070 68.927 68.868 0.215 0.000 0.870 65 T HN 0.385 nan 8.240 nan 0.000 0.445 66 E N 0.823 121.022 120.200 -0.001 0.000 2.058 66 E HA -0.179 4.171 4.350 0.000 0.000 0.194 66 E C 2.398 179.000 176.600 0.003 0.000 0.997 66 E CA 1.421 57.805 56.400 -0.027 0.000 0.801 66 E CB -0.194 29.461 29.700 -0.074 0.000 0.746 66 E HN 0.385 nan 8.360 nan 0.000 0.450 67 S N -0.339 115.358 115.700 -0.004 0.000 2.355 67 S HA -0.120 4.351 4.470 0.000 0.000 0.222 67 S C 2.062 176.687 174.600 0.043 0.000 1.031 67 S CA 1.278 59.477 58.200 -0.001 0.000 0.993 67 S CB -0.321 62.866 63.200 -0.021 0.000 0.859 67 S HN 0.441 nan 8.310 nan 0.000 0.453 68 A N 1.329 124.216 122.820 0.112 0.000 1.940 68 A HA 0.133 4.454 4.320 0.000 0.000 0.219 68 A C 2.436 180.168 177.584 0.246 0.000 1.176 68 A CA 1.933 54.115 52.037 0.242 0.000 0.631 68 A CB -1.321 17.846 19.000 0.278 0.000 0.814 68 A HN 0.766 nan 8.150 nan 0.000 0.446 69 A N -0.218 122.724 122.820 0.204 0.000 1.902 69 A HA -0.153 4.167 4.320 0.000 0.000 0.217 69 A C 2.210 179.892 177.584 0.164 0.000 1.181 69 A CA 1.412 53.599 52.037 0.251 0.000 0.623 69 A CB -0.456 18.710 19.000 0.276 0.000 0.818 69 A HN 0.536 nan 8.150 nan 0.000 0.443 70 R N -0.343 120.196 120.500 0.065 0.000 2.189 70 R HA -0.071 4.269 4.340 0.000 0.000 0.223 70 R C 1.723 177.993 176.300 -0.050 0.000 1.092 70 R CA 1.423 57.530 56.100 0.012 0.000 0.989 70 R CB -0.132 30.159 30.300 -0.016 0.000 0.876 70 R HN 0.566 nan 8.270 nan 0.000 0.457 71 K N -1.291 119.023 120.400 -0.144 0.000 2.244 71 K HA 0.026 4.347 4.320 0.000 0.000 0.200 71 K C 0.918 177.247 176.600 -0.452 0.000 1.052 71 K CA 0.866 56.911 56.287 -0.404 0.000 0.980 71 K CB 0.329 32.387 32.500 -0.736 0.000 0.838 71 K HN 0.149 nan 8.250 nan 0.000 0.481 72 Y N -1.737 118.605 120.300 0.069 0.000 2.526 72 Y HA 0.074 4.624 4.550 0.000 0.000 0.265 72 Y C 1.903 177.833 175.900 0.049 0.000 1.092 72 Y CA -0.900 57.228 58.100 0.047 0.000 1.277 72 Y CB -0.389 38.091 38.460 0.034 0.000 1.228 72 Y HN -0.023 nan 8.280 nan 0.000 0.507 73 Y N 2.023 122.381 120.300 0.096 0.000 2.139 73 Y HA -0.357 4.193 4.550 0.000 0.000 0.282 73 Y C 2.173 178.055 175.900 -0.030 0.000 1.179 73 Y CA 2.103 60.197 58.100 -0.011 0.000 1.161 73 Y CB -0.153 38.287 38.460 -0.034 0.000 0.970 73 Y HN 0.085 nan 8.280 nan 0.000 0.511 74 Q N 0.126 119.959 119.800 0.054 0.000 2.181 74 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 74 Q C 1.710 177.653 176.000 -0.096 0.000 0.980 74 Q CA 2.119 57.904 55.803 -0.030 0.000 0.862 74 Q CB -0.288 28.471 28.738 0.035 0.000 0.905 74 Q HN 0.720 nan 8.270 nan 0.000 0.429 75 E N 0.154 120.324 120.200 -0.049 0.000 2.489 75 E HA 0.040 4.390 4.350 0.000 0.000 0.204 75 E C -0.219 176.342 176.600 -0.065 0.000 1.006 75 E CA -0.239 56.139 56.400 -0.036 0.000 0.936 75 E CB 0.513 30.230 29.700 0.027 0.000 1.002 75 E HN 0.190 nan 8.360 nan 0.000 0.488 76 E N 1.945 122.080 120.200 -0.109 0.000 2.328 76 E HA -0.005 4.345 4.350 0.000 0.000 0.265 76 E C -1.816 174.686 176.600 -0.164 0.000 1.057 76 E CA -1.467 54.856 56.400 -0.128 0.000 0.916 76 E CB 0.785 30.390 29.700 -0.158 0.000 0.993 76 E HN 0.050 nan 8.360 nan 0.000 0.446 77 P HA -0.180 nan 4.420 nan 0.000 0.216 77 P C 1.217 178.452 177.300 -0.109 0.000 1.150 77 P CA 1.066 64.108 63.100 -0.096 0.000 0.837 77 P CB 0.319 31.983 31.700 -0.060 0.000 0.786 78 E N -0.322 119.818 120.200 -0.100 0.000 2.265 78 E HA -0.155 4.195 4.350 0.000 0.000 0.196 78 E C 1.834 178.346 176.600 -0.147 0.000 0.996 78 E CA 0.805 57.149 56.400 -0.092 0.000 0.832 78 E CB -0.473 29.191 29.700 -0.061 0.000 0.756 78 E HN 0.085 nan 8.360 nan 0.000 0.491 79 A N 0.982 123.647 122.820 -0.259 0.000 2.070 79 A HA -0.165 4.155 4.320 0.000 0.000 0.220 79 A C 1.980 179.404 177.584 -0.267 0.000 1.159 79 A CA 1.036 52.825 52.037 -0.413 0.000 0.656 79 A CB -0.371 18.066 19.000 -0.937 0.000 0.800 79 A HN 0.193 nan 8.150 nan 0.000 0.453 80 R N -1.121 119.265 120.500 -0.190 0.000 2.139 80 R HA -0.129 4.212 4.340 0.000 0.000 0.243 80 R C 1.365 177.626 176.300 -0.067 0.000 1.145 80 R CA 1.324 57.356 56.100 -0.112 0.000 0.976 80 R CB -0.408 29.841 30.300 -0.086 0.000 0.866 80 R HN 0.417 nan 8.270 nan 0.000 0.449 81 L N -0.510 120.677 121.223 -0.060 0.000 2.418 81 L HA -0.047 4.294 4.340 0.000 0.000 0.218 81 L C 1.904 178.772 176.870 -0.002 0.000 1.125 81 L CA 0.908 55.734 54.840 -0.024 0.000 0.835 81 L CB 0.173 42.223 42.059 -0.015 0.000 0.953 81 L HN -0.055 nan 8.230 nan 0.000 0.454 82 V N -1.075 118.836 119.914 -0.006 0.000 2.426 82 V HA 0.219 4.339 4.120 0.000 0.000 0.242 82 V C 2.125 178.253 176.094 0.057 0.000 1.036 82 V CA 1.308 63.638 62.300 0.049 0.000 1.044 82 V CB -0.484 31.393 31.823 0.090 0.000 0.688 82 V HN 0.525 nan 8.190 nan 0.000 0.462 83 G N 0.228 109.046 108.800 0.029 0.000 2.550 83 G HA2 -0.311 3.649 3.960 0.000 0.000 0.233 83 G HA3 -0.311 3.649 3.960 0.000 0.000 0.233 83 G C 0.369 175.328 174.900 0.097 0.000 1.170 83 G CA 0.393 45.516 45.100 0.037 0.000 0.693 83 G HN 0.423 nan 8.290 nan 0.000 0.512 84 L N 2.282 123.592 121.223 0.144 0.000 2.640 84 L HA 0.195 4.535 4.340 0.000 0.000 0.300 84 L C 1.732 178.734 176.870 0.221 0.000 1.259 84 L CA 0.594 55.535 54.840 0.169 0.000 0.879 84 L CB 0.171 42.348 42.059 0.196 0.000 1.125 84 L HN 0.753 nan 8.230 nan 0.000 0.507 85 S N 2.825 118.612 115.700 0.146 0.000 2.576 85 S HA 0.031 4.502 4.470 0.000 0.000 0.272 85 S C 0.914 175.584 174.600 0.116 0.000 1.352 85 S CA -0.612 57.675 58.200 0.144 0.000 1.021 85 S CB 0.995 64.242 63.200 0.078 0.000 0.887 85 S HN 0.560 nan 8.310 nan 0.000 0.542 86 L N 1.740 123.023 121.223 0.099 0.000 1.951 86 L HA -0.172 4.168 4.340 0.000 0.000 0.222 86 L C 2.583 179.414 176.870 -0.065 0.000 1.078 86 L CA 2.313 57.102 54.840 -0.085 0.000 0.778 86 L CB -1.368 40.697 42.059 0.009 0.000 0.893 86 L HN 0.939 nan 8.230 nan 0.000 0.436 87 E N -0.668 119.518 120.200 -0.023 0.000 2.136 87 E HA -0.289 4.061 4.350 0.000 0.000 0.202 87 E C 1.833 178.406 176.600 -0.044 0.000 1.019 87 E CA 1.717 58.096 56.400 -0.035 0.000 0.819 87 E CB -0.301 29.390 29.700 -0.016 0.000 0.739 87 E HN 0.654 nan 8.360 nan 0.000 0.458 88 D N -0.473 119.919 120.400 -0.014 0.000 2.137 88 D HA -0.118 4.522 4.640 0.000 0.000 0.202 88 D C 1.750 178.039 176.300 -0.019 0.000 0.970 88 D CA 0.662 54.657 54.000 -0.008 0.000 0.837 88 D CB -0.378 40.438 40.800 0.027 0.000 0.981 88 D HN 0.202 nan 8.370 nan 0.000 0.475 89 Y N 2.013 122.230 120.300 -0.140 0.000 2.070 89 Y HA -0.208 4.343 4.550 0.000 0.000 0.280 89 Y C 2.201 177.996 175.900 -0.175 0.000 1.148 89 Y CA 1.445 59.431 58.100 -0.189 0.000 1.125 89 Y CB -0.719 37.465 38.460 -0.459 0.000 0.975 89 Y HN -0.117 nan 8.280 nan 0.000 0.492 90 L N 0.164 121.091 121.223 -0.493 0.000 2.043 90 L HA -0.279 4.062 4.340 0.000 0.000 0.212 90 L C 2.565 179.236 176.870 -0.333 0.000 1.075 90 L CA 2.014 56.565 54.840 -0.481 0.000 0.752 90 L CB -0.637 41.281 42.059 -0.235 0.000 0.891 90 L HN 0.170 nan 8.230 nan 0.000 0.432 91 K N 0.306 120.579 120.400 -0.212 0.000 2.057 91 K HA -0.204 4.116 4.320 0.000 0.000 0.207 91 K C 2.217 178.734 176.600 -0.139 0.000 1.049 91 K CA 1.438 57.642 56.287 -0.139 0.000 0.931 91 K CB -0.159 32.289 32.500 -0.086 0.000 0.714 91 K HN 0.063 nan 8.250 nan 0.000 0.440 92 R N -0.491 119.914 120.500 -0.158 0.000 2.090 92 R HA -0.019 4.321 4.340 0.000 0.000 0.228 92 R C 2.283 178.497 176.300 -0.144 0.000 1.110 92 R CA 1.298 57.329 56.100 -0.114 0.000 0.973 92 R CB -0.197 30.067 30.300 -0.060 0.000 0.869 92 R HN 0.242 nan 8.270 nan 0.000 0.440 93 M N 0.745 120.165 119.600 -0.300 0.000 2.086 93 M HA -0.166 4.314 4.480 0.000 0.000 0.261 93 M C 1.772 177.972 176.300 -0.167 0.000 1.067 93 M CA 1.728 56.865 55.300 -0.272 0.000 1.116 93 M CB -0.307 31.953 32.600 -0.568 0.000 1.348 93 M HN 0.275 nan 8.290 nan 0.000 0.407 94 L N 0.307 121.420 121.223 -0.183 0.000 2.362 94 L HA -0.070 4.270 4.340 0.000 0.000 0.219 94 L C 0.901 177.736 176.870 -0.058 0.000 1.134 94 L CA -0.242 54.521 54.840 -0.128 0.000 0.807 94 L CB -0.495 41.491 42.059 -0.121 0.000 0.927 94 L HN 0.173 nan 8.230 nan 0.000 0.447 95 S N -0.021 115.652 115.700 -0.045 0.000 2.568 95 S HA -0.035 4.435 4.470 0.000 0.000 0.282 95 S C 0.061 174.686 174.600 0.040 0.000 1.338 95 S CA -0.527 57.671 58.200 -0.003 0.000 1.045 95 S CB 0.712 63.905 63.200 -0.011 0.000 0.873 95 S HN 0.143 nan 8.310 nan 0.000 0.516 96 D N 1.432 121.871 120.400 0.066 0.000 2.455 96 D HA 0.042 4.682 4.640 0.000 0.000 0.241 96 D C 0.630 176.988 176.300 0.097 0.000 1.138 96 D CA 0.642 54.706 54.000 0.108 0.000 0.877 96 D CB 0.005 40.875 40.800 0.117 0.000 1.187 96 D HN 0.518 nan 8.370 nan 0.000 0.451 97 N N 0.953 119.723 118.700 0.115 0.000 2.800 97 N HA -0.263 4.477 4.740 0.000 0.000 0.250 97 N C -0.703 174.930 175.510 0.205 0.000 1.078 97 N CA 0.728 53.868 53.050 0.151 0.000 0.804 97 N CB -0.940 37.625 38.487 0.131 0.000 1.135 97 N HN 0.613 nan 8.380 nan 0.000 0.565 98 E N 0.573 120.880 120.200 0.180 0.000 2.257 98 E HA 0.073 4.423 4.350 0.000 0.000 0.278 98 E C -0.269 176.568 176.600 0.394 0.000 1.049 98 E CA -0.409 56.101 56.400 0.184 0.000 0.876 98 E CB 0.300 30.062 29.700 0.103 0.000 1.035 98 E HN 0.020 nan 8.360 nan 0.000 0.419 99 W N 3.728 125.104 121.300 0.127 0.000 2.295 99 W HA 0.275 4.935 4.660 -0.000 0.000 0.335 99 W C 1.036 177.617 176.519 0.103 0.000 1.351 99 W CA -0.299 57.127 57.345 0.135 0.000 1.273 99 W CB 0.073 29.599 29.460 0.110 0.000 1.214 99 W HN 0.629 nan 8.180 nan 0.000 0.563 100 G N 1.842 110.752 108.800 0.182 0.000 2.580 100 G HA2 0.589 4.549 3.960 0.000 0.000 0.278 100 G HA3 0.589 4.549 3.960 0.000 0.000 0.278 100 G C -0.390 174.219 174.900 -0.486 0.000 1.212 100 G CA 0.020 44.903 45.100 -0.362 0.000 0.939 100 G HN 0.611 nan 8.290 nan 0.000 0.513 101 S N -2.968 112.139 115.700 -0.988 0.000 2.724 101 S HA 0.393 4.863 4.470 0.000 0.000 0.278 101 S C 1.132 175.334 174.600 -0.663 0.000 1.190 101 S CA 0.498 58.382 58.200 -0.528 0.000 0.860 101 S CB 0.692 63.806 63.200 -0.145 0.000 1.206 101 S HN 1.102 nan 8.310 nan 0.000 0.507 102 T N -0.125 114.244 114.554 -0.309 0.000 2.881 102 T HA -0.056 4.294 4.350 0.000 0.000 0.270 102 T C 1.780 176.210 174.700 -0.450 0.000 1.068 102 T CA 1.416 63.311 62.100 -0.341 0.000 1.131 102 T CB -0.653 68.217 68.868 0.002 0.000 0.871 102 T HN 0.599 nan 8.240 nan 0.000 0.479 103 L N 1.669 122.726 121.223 -0.276 0.000 2.017 103 L HA 0.025 4.365 4.340 0.000 0.000 0.208 103 L C 2.301 179.046 176.870 -0.209 0.000 1.073 103 L CA 1.837 56.555 54.840 -0.203 0.000 0.745 103 L CB -0.945 41.055 42.059 -0.099 0.000 0.894 103 L HN 0.089 nan 8.230 nan 0.000 0.432 104 E N 0.178 120.245 120.200 -0.222 0.000 2.077 104 E HA -0.124 4.226 4.350 0.000 0.000 0.193 104 E C 2.253 178.787 176.600 -0.110 0.000 0.989 104 E CA 1.469 57.807 56.400 -0.103 0.000 0.800 104 E CB -0.671 28.949 29.700 -0.134 0.000 0.746 104 E HN 0.611 nan 8.360 nan 0.000 0.452 105 A N 0.487 123.140 122.820 -0.278 0.000 1.917 105 A HA -0.282 4.039 4.320 0.000 0.000 0.219 105 A C 2.340 179.632 177.584 -0.488 0.000 1.182 105 A CA 2.175 54.044 52.037 -0.279 0.000 0.633 105 A CB -0.988 17.713 19.000 -0.498 0.000 0.819 105 A HN 0.278 nan 8.150 nan 0.000 0.448 106 S N -1.031 114.233 115.700 -0.727 0.000 2.368 106 S HA -0.132 4.338 4.470 0.000 0.000 0.224 106 S C 2.105 176.568 174.600 -0.229 0.000 1.029 106 S CA 1.715 59.637 58.200 -0.464 0.000 0.988 106 S CB -0.416 62.589 63.200 -0.325 0.000 0.838 106 S HN 0.539 nan 8.310 nan 0.000 0.462 107 M N 0.402 119.905 119.600 -0.162 0.000 2.200 107 M HA 0.035 4.515 4.480 0.000 0.000 0.265 107 M C 2.127 178.397 176.300 -0.049 0.000 1.066 107 M CA 1.094 56.346 55.300 -0.081 0.000 1.127 107 M CB -0.468 32.189 32.600 0.096 0.000 1.379 107 M HN 0.314 nan 8.290 nan 0.000 0.420 108 L N 0.021 121.240 121.223 -0.007 0.000 2.093 108 L HA -0.148 4.192 4.340 0.000 0.000 0.208 108 L C 2.865 179.727 176.870 -0.014 0.000 1.085 108 L CA 1.031 55.889 54.840 0.029 0.000 0.755 108 L CB -0.796 41.303 42.059 0.066 0.000 0.904 108 L HN 0.288 nan 8.230 nan 0.000 0.435 109 A N 0.066 122.853 122.820 -0.054 0.000 1.908 109 A HA -0.246 4.074 4.320 0.000 0.000 0.218 109 A C 2.340 179.884 177.584 -0.066 0.000 1.181 109 A CA 1.829 53.843 52.037 -0.039 0.000 0.627 109 A CB -0.335 18.661 19.000 -0.006 0.000 0.818 109 A HN 0.333 nan 8.150 nan 0.000 0.445 110 K N -1.084 119.217 120.400 -0.165 0.000 2.062 110 K HA -0.123 4.197 4.320 0.000 0.000 0.205 110 K C 2.168 178.734 176.600 -0.056 0.000 1.051 110 K CA 1.393 57.535 56.287 -0.242 0.000 0.941 110 K CB -0.076 31.969 32.500 -0.759 0.000 0.719 110 K HN 0.503 nan 8.250 nan 0.000 0.440 111 E N 1.108 121.325 120.200 0.029 0.000 2.072 111 E HA -0.090 4.260 4.350 0.000 0.000 0.191 111 E C 1.729 178.387 176.600 0.097 0.000 0.985 111 E CA 1.432 57.934 56.400 0.169 0.000 0.801 111 E CB 0.073 29.889 29.700 0.194 0.000 0.750 111 E HN 0.178 nan 8.360 nan 0.000 0.452 112 M N -1.202 118.435 119.600 0.062 0.000 2.514 112 M HA 0.198 4.679 4.480 0.000 0.000 0.258 112 M C 1.054 177.382 176.300 0.046 0.000 1.119 112 M CA 0.756 56.091 55.300 0.059 0.000 1.111 112 M CB 0.424 33.056 32.600 0.054 0.000 1.390 112 M HN 0.291 nan 8.290 nan 0.000 0.475 113 G N 3.115 111.934 108.800 0.032 0.000 2.225 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 113 G C -0.056 174.854 174.900 0.016 0.000 1.060 113 G CA 0.488 45.603 45.100 0.024 0.000 0.833 113 G HN 0.628 nan 8.290 nan 0.000 0.498 114 I N -4.068 116.507 120.570 0.009 0.000 3.206 114 I HA 0.889 5.059 4.170 0.000 0.000 0.313 114 I C -0.051 176.063 176.117 -0.006 0.000 1.103 114 I CA -1.299 60.004 61.300 0.005 0.000 0.985 114 I CB 2.040 40.047 38.000 0.011 0.000 1.240 114 I HN -0.053 nan 8.210 nan 0.000 0.464 115 T N 3.314 117.857 114.554 -0.017 0.000 2.794 115 T HA 0.633 4.983 4.350 0.000 0.000 0.280 115 T C -0.316 174.370 174.700 -0.024 0.000 0.987 115 T CA -0.193 61.884 62.100 -0.040 0.000 0.993 115 T CB 0.838 69.644 68.868 -0.103 0.000 0.939 115 T HN 0.325 nan 8.240 nan 0.000 0.449 116 I N 4.132 124.710 120.570 0.012 0.000 2.433 116 I HA 0.499 4.669 4.170 0.000 0.000 0.292 116 I C -0.470 175.668 176.117 0.035 0.000 1.001 116 I CA -0.793 60.529 61.300 0.037 0.000 1.119 116 I CB 1.669 39.709 38.000 0.066 0.000 1.289 116 I HN 0.428 nan 8.210 nan 0.000 0.438 117 I N 6.844 127.381 120.570 -0.055 0.000 2.433 117 I HA 0.450 4.620 4.170 0.000 0.000 0.292 117 I C -0.553 175.463 176.117 -0.168 0.000 1.001 117 I CA -0.604 60.568 61.300 -0.213 0.000 1.119 117 I CB 2.109 39.882 38.000 -0.378 0.000 1.289 117 I HN 0.368 nan 8.210 nan 0.000 0.438 118 I N 4.991 125.477 120.570 -0.139 0.000 2.355 118 I HA 0.237 4.407 4.170 0.000 0.000 0.288 118 I C -1.084 174.975 176.117 -0.097 0.000 0.999 118 I CA -0.346 60.966 61.300 0.019 0.000 1.163 118 I CB 0.924 39.070 38.000 0.243 0.000 1.316 118 I HN 0.453 nan 8.210 nan 0.000 0.454 119 W N 5.023 126.408 121.300 0.141 0.000 2.338 119 W HA 0.416 5.076 4.660 0.000 0.000 0.307 119 W C 0.625 177.194 176.519 0.084 0.000 1.167 119 W CA -0.457 56.940 57.345 0.086 0.000 1.208 119 W CB 1.384 30.841 29.460 -0.004 0.000 1.228 119 W HN 0.274 nan 8.180 nan 0.000 0.499 120 T N 3.845 118.577 114.554 0.296 0.000 2.824 120 T HA 0.606 4.957 4.350 0.000 0.000 0.280 120 T C -0.483 174.287 174.700 0.117 0.000 0.995 120 T CA -0.546 61.680 62.100 0.211 0.000 1.009 120 T CB 0.460 69.449 68.868 0.202 0.000 0.955 120 T HN 0.323 nan 8.240 nan 0.000 0.452 121 V N 1.496 121.437 119.914 0.045 0.000 3.126 121 V HA 0.970 5.090 4.120 0.000 0.000 0.314 121 V C 0.148 176.221 176.094 -0.034 0.000 1.138 121 V CA -1.095 61.193 62.300 -0.020 0.000 1.034 121 V CB 1.587 33.378 31.823 -0.054 0.000 1.075 121 V HN 0.901 nan 8.190 nan 0.000 0.442 122 A N 0.646 123.439 122.820 -0.045 0.000 3.159 122 A HA 0.816 5.136 4.320 0.000 0.000 0.301 122 A C 1.433 178.989 177.584 -0.047 0.000 1.271 122 A CA 0.594 52.608 52.037 -0.039 0.000 0.998 122 A CB -0.745 18.237 19.000 -0.030 0.000 1.101 122 A HN 2.715 nan 8.150 nan 0.000 0.610 123 A N -0.102 122.683 122.820 -0.058 0.000 2.617 123 A HA -0.328 3.992 4.320 0.000 0.000 0.236 123 A C 2.094 179.648 177.584 -0.051 0.000 0.514 123 A CA 2.457 54.460 52.037 -0.058 0.000 1.126 123 A CB -2.516 16.453 19.000 -0.050 0.000 1.393 123 A HN 1.917 nan 8.150 nan 0.000 0.693 124 S N -0.310 115.363 115.700 -0.046 0.000 2.603 124 S HA 0.244 4.715 4.470 0.000 0.000 0.229 124 S C 0.547 175.116 174.600 -0.053 0.000 0.972 124 S CA 1.231 59.405 58.200 -0.044 0.000 0.935 124 S CB -0.291 62.885 63.200 -0.039 0.000 0.769 124 S HN 1.012 nan 8.310 nan 0.000 0.536 125 D N 0.882 121.245 120.400 -0.061 0.000 2.983 125 D HA -0.143 4.497 4.640 0.000 0.000 0.225 125 D C -0.494 175.738 176.300 -0.114 0.000 1.174 125 D CA 1.048 55.002 54.000 -0.076 0.000 0.831 125 D CB -1.631 39.136 40.800 -0.056 0.000 1.104 125 D HN 0.721 nan 8.370 nan 0.000 0.421 126 E N -0.053 120.082 120.200 -0.109 0.000 2.259 126 E HA 0.306 4.656 4.350 0.000 0.000 0.281 126 E C 0.243 176.735 176.600 -0.180 0.000 1.037 126 E CA -0.580 55.732 56.400 -0.147 0.000 0.854 126 E CB 1.293 30.940 29.700 -0.089 0.000 1.051 126 E HN -0.062 nan 8.360 nan 0.000 0.409 127 V N 4.197 123.909 119.914 -0.337 0.000 2.585 127 V HA -0.092 4.028 4.120 0.000 0.000 0.296 127 V C 1.117 177.156 176.094 -0.091 0.000 1.035 127 V CA 0.705 62.831 62.300 -0.290 0.000 1.084 127 V CB 0.694 32.116 31.823 -0.668 0.000 0.953 127 V HN 0.799 nan 8.190 nan 0.000 0.483 128 E N 3.076 123.279 120.200 0.005 0.000 2.132 128 E HA 0.439 4.789 4.350 0.000 0.000 0.193 128 E C 0.462 177.113 176.600 0.085 0.000 0.951 128 E CA 0.861 57.285 56.400 0.039 0.000 0.843 128 E CB 0.555 30.279 29.700 0.040 0.000 0.807 128 E HN 0.800 nan 8.360 nan 0.000 0.467 129 A N 0.558 123.463 122.820 0.142 0.000 2.604 129 A HA 0.654 4.974 4.320 0.000 0.000 0.295 129 A C -0.883 176.830 177.584 0.214 0.000 1.067 129 A CA -0.218 51.902 52.037 0.139 0.000 0.683 129 A CB 1.791 20.833 19.000 0.070 0.000 1.281 129 A HN 0.132 nan 8.150 nan 0.000 0.407 130 G N 0.156 108.998 108.800 0.069 0.000 2.513 130 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 130 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 130 G C -0.995 173.863 174.900 -0.070 0.000 1.277 130 G CA -0.471 44.490 45.100 -0.231 0.000 0.955 130 G HN 0.657 nan 8.290 nan 0.000 0.484 131 I N 1.413 121.905 120.570 -0.131 0.000 2.382 131 I HA 0.345 4.515 4.170 0.000 0.000 0.286 131 I C -0.178 175.694 176.117 -0.408 0.000 1.002 131 I CA -0.721 60.465 61.300 -0.190 0.000 1.135 131 I CB 2.182 40.053 38.000 -0.215 0.000 1.288 131 I HN 0.285 nan 8.210 nan 0.000 0.448 132 K N 6.595 126.712 120.400 -0.472 0.000 2.265 132 K HA 0.531 4.852 4.320 0.000 0.000 0.267 132 K C -1.482 174.760 176.600 -0.597 0.000 0.994 132 K CA -0.422 55.502 56.287 -0.605 0.000 0.860 132 K CB 0.914 32.796 32.500 -1.030 0.000 1.099 132 K HN 0.301 nan 8.250 nan 0.000 0.448 133 F N 3.137 123.005 119.950 -0.136 0.000 2.361 133 F HA 0.525 5.052 4.527 0.000 0.000 0.364 133 F C 0.795 176.539 175.800 -0.093 0.000 1.117 133 F CA -0.130 57.819 58.000 -0.085 0.000 1.071 133 F CB 1.745 40.696 39.000 -0.082 0.000 1.188 133 F HN 0.771 nan 8.300 nan 0.000 0.464 134 G N 2.804 111.649 108.800 0.076 0.000 2.570 134 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 134 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 134 G C -0.565 174.314 174.900 -0.035 0.000 1.257 134 G CA -0.971 44.141 45.100 0.019 0.000 0.846 134 G HN 0.463 nan 8.290 nan 0.000 0.627 135 D N 0.127 120.497 120.400 -0.050 0.000 2.340 135 D HA 0.271 4.911 4.640 0.000 0.000 0.217 135 D C 1.623 177.775 176.300 -0.246 0.000 1.081 135 D CA 0.953 54.868 54.000 -0.142 0.000 0.842 135 D CB 0.265 41.055 40.800 -0.017 0.000 0.934 135 D HN 0.762 nan 8.370 nan 0.000 0.511 136 G N 0.860 109.532 108.800 -0.214 0.000 2.616 136 G HA2 0.307 4.268 3.960 0.000 0.000 0.268 136 G HA3 0.307 4.268 3.960 0.000 0.000 0.268 136 G C 0.056 174.795 174.900 -0.269 0.000 1.213 136 G CA -0.426 44.569 45.100 -0.175 0.000 0.926 136 G HN 0.048 nan 8.290 nan 0.000 0.523 137 D N -1.891 118.421 120.400 -0.146 0.000 2.478 137 D HA 0.182 4.822 4.640 0.000 0.000 0.263 137 D C 1.326 177.581 176.300 -0.075 0.000 1.153 137 D CA -0.600 53.321 54.000 -0.130 0.000 1.038 137 D CB 1.071 41.890 40.800 0.031 0.000 1.120 137 D HN 0.239 nan 8.370 nan 0.000 0.564 138 V N -0.410 119.458 119.914 -0.076 0.000 2.594 138 V HA -0.155 3.965 4.120 0.000 0.000 0.253 138 V C 1.523 177.557 176.094 -0.099 0.000 1.069 138 V CA 1.480 63.746 62.300 -0.058 0.000 1.082 138 V CB -0.869 30.924 31.823 -0.050 0.000 0.680 138 V HN 0.517 nan 8.190 nan 0.000 0.469 139 F N 1.173 121.186 119.950 0.104 0.000 2.325 139 F HA -0.016 4.511 4.527 0.000 0.000 0.299 139 F C 2.533 178.379 175.800 0.077 0.000 1.090 139 F CA 1.525 59.579 58.000 0.090 0.000 1.392 139 F CB -0.895 38.139 39.000 0.057 0.000 1.053 139 F HN 0.396 nan 8.300 nan 0.000 0.521 140 T N -2.673 112.001 114.554 0.199 0.000 3.044 140 T HA 0.497 4.847 4.350 0.000 0.000 0.250 140 T C 0.886 175.633 174.700 0.080 0.000 1.081 140 T CA 0.215 62.387 62.100 0.121 0.000 1.040 140 T CB -0.409 68.504 68.868 0.074 0.000 0.962 140 T HN 0.088 nan 8.240 nan 0.000 0.506 141 A N 1.827 124.689 122.820 0.071 0.000 2.287 141 A HA 0.655 4.975 4.320 0.000 0.000 0.273 141 A C 0.386 178.016 177.584 0.077 0.000 1.091 141 A CA -0.463 51.597 52.037 0.039 0.000 0.817 141 A CB 0.511 19.509 19.000 -0.003 0.000 1.069 141 A HN 0.963 nan 8.150 nan 0.000 0.492 142 V N 1.265 121.207 119.914 0.047 0.000 2.368 142 V HA 0.365 4.485 4.120 0.000 0.000 0.266 142 V C -0.407 175.723 176.094 0.060 0.000 1.045 142 V CA -0.850 61.482 62.300 0.054 0.000 0.899 142 V CB 0.369 32.199 31.823 0.011 0.000 1.006 142 V HN 0.679 nan 8.190 nan 0.000 0.470 143 N N 5.553 124.326 118.700 0.122 0.000 2.434 143 N HA 0.503 5.243 4.740 0.000 0.000 0.272 143 N C -1.011 174.565 175.510 0.110 0.000 1.040 143 N CA -0.371 52.771 53.050 0.153 0.000 0.956 143 N CB 1.984 40.627 38.487 0.260 0.000 1.108 143 N HN 0.509 nan 8.380 nan 0.000 0.481 144 L N 1.982 123.276 121.223 0.117 0.000 2.330 144 L HA 0.515 4.855 4.340 0.000 0.000 0.271 144 L C -0.382 176.642 176.870 0.257 0.000 1.013 144 L CA -0.830 54.103 54.840 0.156 0.000 0.816 144 L CB 1.503 43.642 42.059 0.134 0.000 1.287 144 L HN 0.384 nan 8.230 nan 0.000 0.435 145 L N 2.192 123.568 121.223 0.255 0.000 2.316 145 L HA 0.426 4.766 4.340 0.000 0.000 0.280 145 L C -0.916 176.085 176.870 0.219 0.000 1.006 145 L CA -0.281 54.692 54.840 0.223 0.000 0.836 145 L CB 0.766 42.895 42.059 0.115 0.000 1.221 145 L HN 0.623 nan 8.230 nan 0.000 0.418 146 H N 3.363 122.469 119.070 0.059 0.000 2.594 146 H HA 0.706 5.263 4.556 0.001 0.000 0.304 146 H C -0.663 174.580 175.328 -0.142 0.000 1.068 146 H CA 0.116 56.033 56.048 -0.218 0.000 1.308 146 H CB 0.909 30.522 29.762 -0.249 0.000 1.409 146 H HN 0.693 nan 8.280 nan 0.000 0.460 147 S N 2.672 118.070 115.700 -0.504 0.000 2.599 147 S HA 0.523 4.993 4.470 0.000 0.000 0.287 147 S C 0.920 175.282 174.600 -0.397 0.000 1.105 147 S CA -0.400 57.600 58.200 -0.333 0.000 0.899 147 S CB 1.508 64.622 63.200 -0.142 0.000 1.100 147 S HN 1.264 nan 8.310 nan 0.000 0.482 148 G N 0.880 109.524 108.800 -0.260 0.000 2.186 148 G HA2 -0.307 3.654 3.960 0.000 0.000 0.266 148 G HA3 -0.307 3.654 3.960 0.000 0.000 0.266 148 G C 0.636 175.399 174.900 -0.228 0.000 0.982 148 G CA 0.647 45.627 45.100 -0.200 0.000 0.670 148 G HN 1.151 nan 8.290 nan 0.000 0.533 149 Q N -2.580 116.993 119.800 -0.379 0.000 2.416 149 Q HA -0.245 4.095 4.340 0.000 0.000 0.235 149 Q C 1.429 177.255 176.000 -0.290 0.000 0.773 149 Q CA 3.096 58.727 55.803 -0.287 0.000 1.286 149 Q CB -2.589 26.128 28.738 -0.036 0.000 1.556 149 Q HN 1.771 nan 8.270 nan 0.000 0.650 150 T N -5.186 109.079 114.554 -0.482 0.000 3.407 150 T HA 0.383 4.733 4.350 0.000 0.000 0.308 150 T C -0.343 173.984 174.700 -0.622 0.000 0.919 150 T CA 0.272 62.089 62.100 -0.473 0.000 0.960 150 T CB 0.252 68.990 68.868 -0.216 0.000 1.193 150 T HN 0.355 nan 8.240 nan 0.000 0.568 151 H N -0.388 118.247 119.070 -0.726 0.000 3.038 151 H HA 0.605 5.162 4.556 0.001 0.000 0.362 151 H C -2.153 172.875 175.328 -0.499 0.000 1.167 151 H CA -0.815 54.921 56.048 -0.521 0.000 1.197 151 H CB 1.272 30.837 29.762 -0.328 0.000 1.840 151 H HN 0.110 nan 8.280 nan 0.000 0.540 152 F N 2.712 122.322 119.950 -0.566 0.000 2.469 152 F HA 0.402 4.929 4.527 0.000 0.000 0.332 152 F C -0.065 175.536 175.800 -0.333 0.000 1.103 152 F CA -0.385 57.461 58.000 -0.257 0.000 0.979 152 F CB 1.585 40.523 39.000 -0.103 0.000 1.137 152 F HN 0.470 nan 8.300 nan 0.000 0.463 153 D N 0.776 121.245 120.400 0.115 0.000 2.497 153 D HA 0.653 5.293 4.640 0.000 0.000 0.243 153 D C -0.767 175.592 176.300 0.098 0.000 1.039 153 D CA -0.518 53.541 54.000 0.098 0.000 1.052 153 D CB 2.251 43.132 40.800 0.135 0.000 1.344 153 D HN 0.550 nan 8.370 nan 0.000 0.553 154 A N 0.458 123.320 122.820 0.070 0.000 2.279 154 A HA 0.722 5.042 4.320 0.000 0.000 0.303 154 A C -0.612 177.025 177.584 0.089 0.000 1.108 154 A CA -0.384 51.692 52.037 0.064 0.000 0.830 154 A CB 0.502 19.530 19.000 0.047 0.000 1.106 154 A HN 0.458 nan 8.150 nan 0.000 0.493 155 L N 0.988 122.272 121.223 0.101 0.000 2.381 155 L HA 0.611 4.952 4.340 0.000 0.000 0.268 155 L C -0.135 176.886 176.870 0.253 0.000 0.997 155 L CA -0.513 54.415 54.840 0.146 0.000 0.818 155 L CB 2.178 44.209 42.059 -0.046 0.000 1.310 155 L HN 0.779 nan 8.230 nan 0.000 0.416 156 R N 2.614 123.316 120.500 0.337 0.000 2.561 156 R HA 0.569 4.910 4.340 0.000 0.000 0.297 156 R C -0.798 175.746 176.300 0.407 0.000 0.969 156 R CA -0.868 55.429 56.100 0.328 0.000 0.879 156 R CB 2.425 32.848 30.300 0.205 0.000 1.178 156 R HN 0.500 nan 8.270 nan 0.000 0.445 157 I N 3.837 124.610 120.570 0.339 0.000 2.775 157 I HA -0.100 4.070 4.170 0.000 0.000 0.290 157 I C 0.692 176.901 176.117 0.153 0.000 1.203 157 I CA 0.297 61.654 61.300 0.095 0.000 1.433 157 I CB 0.291 38.346 38.000 0.092 0.000 1.354 157 I HN 0.363 nan 8.210 nan 0.000 0.579 158 L N 8.389 129.710 121.223 0.163 0.000 2.461 158 L HA 0.039 4.379 4.340 0.000 0.000 0.272 158 L C -1.265 175.683 176.870 0.131 0.000 1.197 158 L CA -1.110 53.837 54.840 0.179 0.000 0.836 158 L CB 0.099 42.291 42.059 0.222 0.000 1.105 158 L HN 0.441 nan 8.230 nan 0.000 0.477 159 P HA -0.222 nan 4.420 nan 0.000 0.216 159 P C 1.138 178.397 177.300 -0.069 0.000 1.150 159 P CA 1.011 64.114 63.100 0.005 0.000 0.843 159 P CB -0.005 31.686 31.700 -0.015 0.000 0.787 160 Q N -1.274 118.389 119.800 -0.227 0.000 2.437 160 Q HA -0.092 4.248 4.340 0.000 0.000 0.210 160 Q C 0.897 176.625 176.000 -0.453 0.000 0.972 160 Q CA 1.451 57.008 55.803 -0.410 0.000 0.903 160 Q CB -0.901 27.466 28.738 -0.619 0.000 0.967 160 Q HN 0.288 nan 8.270 nan 0.000 0.486 161 F N 0.826 120.810 119.950 0.058 0.000 2.678 161 F HA 0.389 4.916 4.527 0.000 0.000 0.305 161 F C 0.926 176.817 175.800 0.150 0.000 1.090 161 F CA -0.680 57.391 58.000 0.118 0.000 1.272 161 F CB 0.463 39.553 39.000 0.151 0.000 1.060 161 F HN -0.018 nan 8.300 nan 0.000 0.576 162 E N 0.000 120.321 120.200 0.202 0.000 2.725 162 E HA 0.000 4.350 4.350 0.000 0.000 0.291 162 E CA 0.000 56.488 56.400 0.147 0.000 0.976 162 E CB 0.000 29.773 29.700 0.121 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440