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 3e27_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKIGIIGGTF DPPHYGHLLI ANEVYHALNL EEVWFLPNQI PPHKQGRDIT DATA SEQUENCE SVESRLQMLE LATEAEEHFS ICLEELSRKG PSYTYDTMLQ LTKKYPDVQF DATA SEQUENCE HFIIGGDMVE YLPKWYNIEA LLDLVTFVGV ARPGYKLRTP YPITTVEIPE DATA SEQUENCE FAVSSSLLRE RYKEKKTCKY LLPEKVQVYI ERNGLYES 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.204 176.300 -0.161 0.000 0.893 2 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 2 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 3 K N 3.801 124.132 120.400 -0.116 0.000 2.338 3 K HA 0.378 4.699 4.320 0.001 0.000 0.290 3 K C -0.071 176.418 176.600 -0.185 0.000 1.069 3 K CA 0.239 56.472 56.287 -0.090 0.000 0.941 3 K CB 0.822 33.255 32.500 -0.112 0.000 1.023 3 K HN 0.334 nan 8.250 nan 0.000 0.477 4 I N 1.776 122.205 120.570 -0.236 0.000 2.498 4 I HA 0.266 4.436 4.170 0.001 0.000 0.290 4 I C 0.426 176.427 176.117 -0.193 0.000 1.032 4 I CA -0.892 60.201 61.300 -0.345 0.000 1.073 4 I CB 2.184 39.743 38.000 -0.736 0.000 1.251 4 I HN 0.672 nan 8.210 nan 0.000 0.426 5 G N 6.684 115.386 108.800 -0.164 0.000 2.420 5 G HA2 0.677 4.638 3.960 0.001 0.000 0.284 5 G HA3 0.677 4.638 3.960 0.001 0.000 0.284 5 G C -0.619 174.186 174.900 -0.159 0.000 1.177 5 G CA -0.366 44.678 45.100 -0.094 0.000 0.841 5 G HN 0.453 nan 8.290 nan 0.000 0.527 6 I N 2.160 122.623 120.570 -0.177 0.000 2.447 6 I HA 0.311 4.482 4.170 0.001 0.000 0.287 6 I C -0.754 175.005 176.117 -0.596 0.000 1.023 6 I CA -0.572 60.550 61.300 -0.297 0.000 1.083 6 I CB 2.199 40.044 38.000 -0.258 0.000 1.245 6 I HN 0.351 nan 8.210 nan 0.000 0.434 7 I N 5.872 126.121 120.570 -0.535 0.000 2.371 7 I HA 0.464 4.634 4.170 0.001 0.000 0.282 7 I C 0.495 176.440 176.117 -0.287 0.000 1.031 7 I CA -0.213 60.774 61.300 -0.522 0.000 1.180 7 I CB 0.881 38.570 38.000 -0.520 0.000 1.336 7 I HN 0.651 nan 8.210 nan 0.000 0.467 8 G N 4.609 113.172 108.800 -0.394 0.000 2.483 8 G HA2 0.574 4.535 3.960 0.001 0.000 0.248 8 G HA3 0.574 4.535 3.960 0.001 0.000 0.248 8 G C -0.162 174.639 174.900 -0.165 0.000 1.248 8 G CA 0.132 45.218 45.100 -0.023 0.000 0.838 8 G HN 0.902 nan 8.290 nan 0.000 0.566 9 G N -0.438 108.094 108.800 -0.446 0.000 2.506 9 G HA2 0.445 4.405 3.960 0.001 0.000 0.292 9 G HA3 0.445 4.405 3.960 0.001 0.000 0.292 9 G C 0.321 174.673 174.900 -0.914 0.000 1.425 9 G CA 0.296 44.775 45.100 -1.035 0.000 0.788 9 G HN 0.481 nan 8.290 nan 0.000 0.490 10 T N -0.135 114.001 114.554 -0.696 0.000 2.976 10 T HA 0.160 4.511 4.350 0.001 0.000 0.257 10 T C 0.766 175.335 174.700 -0.219 0.000 1.051 10 T CA 1.087 62.990 62.100 -0.328 0.000 1.141 10 T CB -0.398 68.367 68.868 -0.172 0.000 0.881 10 T HN 0.878 nan 8.240 nan 0.000 0.461 11 F N 1.560 121.442 119.950 -0.114 0.000 2.905 11 F HA -0.142 4.385 4.527 0.001 0.000 0.311 11 F C -0.032 175.770 175.800 0.003 0.000 1.005 11 F CA -0.178 57.744 58.000 -0.131 0.000 1.029 11 F CB -1.733 37.163 39.000 -0.174 0.000 1.151 11 F HN 0.154 nan 8.300 nan 0.000 0.805 12 D N 1.461 121.961 120.400 0.166 0.000 2.607 12 D HA 0.289 4.929 4.640 0.001 0.000 0.318 12 D C -2.457 173.927 176.300 0.140 0.000 1.212 12 D CA -1.790 52.324 54.000 0.191 0.000 0.861 12 D CB 1.097 41.973 40.800 0.125 0.000 1.064 12 D HN 0.067 nan 8.370 nan 0.000 0.500 13 P HA 0.456 nan 4.420 nan 0.000 0.283 13 P C -2.891 174.579 177.300 0.284 0.000 1.278 13 P CA -1.785 61.476 63.100 0.269 0.000 0.834 13 P CB 1.156 33.034 31.700 0.298 0.000 1.150 14 P HA 0.220 nan 4.420 nan 0.000 0.278 14 P C -0.763 176.651 177.300 0.190 0.000 1.238 14 P CA 0.478 63.760 63.100 0.304 0.000 0.794 14 P CB 0.295 32.027 31.700 0.052 0.000 0.955 15 H N -1.679 117.556 119.070 0.275 0.000 2.959 15 H HA 0.345 4.900 4.556 -0.000 0.000 0.296 15 H C 0.443 175.757 175.328 -0.024 0.000 1.421 15 H CA -0.837 55.181 56.048 -0.049 0.000 1.206 15 H CB -0.379 29.298 29.762 -0.141 0.000 1.891 15 H HN 0.184 nan 8.280 nan 0.000 0.573 16 Y N -0.143 120.323 120.300 0.276 0.000 2.403 16 Y HA -0.097 4.458 4.550 0.008 0.000 0.291 16 Y C 2.537 178.612 175.900 0.293 0.000 1.143 16 Y CA 0.857 59.123 58.100 0.277 0.000 1.257 16 Y CB -0.065 38.606 38.460 0.352 0.000 0.984 16 Y HN 0.883 nan 8.280 nan 0.000 0.550 17 G N -0.852 108.190 108.800 0.404 0.000 2.408 17 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 17 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 17 G C 0.960 176.003 174.900 0.239 0.000 1.150 17 G CA 1.001 46.266 45.100 0.274 0.000 0.776 17 G HN 0.485 nan 8.290 nan 0.000 0.542 18 H N 0.040 119.252 119.070 0.237 0.000 2.353 18 H HA 0.060 4.617 4.556 0.001 0.000 0.300 18 H C 2.594 178.066 175.328 0.240 0.000 1.090 18 H CA 1.037 57.190 56.048 0.176 0.000 1.327 18 H CB -0.045 29.821 29.762 0.174 0.000 1.383 18 H HN 0.224 nan 8.280 nan 0.000 0.508 19 L N -0.194 121.277 121.223 0.413 0.000 2.072 19 L HA -0.138 4.202 4.340 0.001 0.000 0.205 19 L C 2.379 179.499 176.870 0.417 0.000 1.079 19 L CA 0.418 55.514 54.840 0.427 0.000 0.752 19 L CB -0.303 42.045 42.059 0.482 0.000 0.906 19 L HN 0.216 nan 8.230 nan 0.000 0.436 20 L N 1.061 122.521 121.223 0.396 0.000 1.971 20 L HA -0.256 4.084 4.340 0.001 0.000 0.215 20 L C 2.479 179.520 176.870 0.285 0.000 1.072 20 L CA 2.205 57.250 54.840 0.341 0.000 0.758 20 L CB -0.487 41.780 42.059 0.347 0.000 0.889 20 L HN 0.305 nan 8.230 nan 0.000 0.433 21 I N -2.383 118.331 120.570 0.241 0.000 2.286 21 I HA -0.175 3.996 4.170 0.001 0.000 0.248 21 I C 2.356 178.556 176.117 0.138 0.000 1.115 21 I CA 1.523 62.931 61.300 0.180 0.000 1.392 21 I CB -0.914 37.179 38.000 0.154 0.000 1.065 21 I HN 0.243 nan 8.210 nan 0.000 0.418 22 A N 1.746 124.612 122.820 0.078 0.000 1.877 22 A HA -0.264 4.057 4.320 0.001 0.000 0.216 22 A C 2.371 180.094 177.584 0.233 0.000 1.186 22 A CA 2.140 54.141 52.037 -0.060 0.000 0.620 22 A CB -1.207 17.492 19.000 -0.502 0.000 0.822 22 A HN 0.688 nan 8.150 nan 0.000 0.443 23 N N -0.640 118.327 118.700 0.446 0.000 2.084 23 N HA -0.170 4.571 4.740 0.001 0.000 0.190 23 N C 1.597 177.424 175.510 0.527 0.000 1.030 23 N CA 1.445 54.859 53.050 0.607 0.000 0.849 23 N CB -0.168 38.681 38.487 0.603 0.000 1.012 23 N HN 0.423 nan 8.380 nan 0.000 0.423 24 E N 0.707 121.125 120.200 0.363 0.000 2.058 24 E HA -0.155 4.195 4.350 0.001 0.000 0.194 24 E C 2.036 178.787 176.600 0.252 0.000 0.997 24 E CA 1.016 57.586 56.400 0.284 0.000 0.801 24 E CB -0.591 29.231 29.700 0.204 0.000 0.746 24 E HN 0.380 nan 8.360 nan 0.000 0.450 25 V N 0.272 120.312 119.914 0.210 0.000 2.488 25 V HA -0.200 3.921 4.120 0.001 0.000 0.246 25 V C 2.282 178.450 176.094 0.124 0.000 1.046 25 V CA 1.635 64.016 62.300 0.135 0.000 1.053 25 V CB -0.604 31.269 31.823 0.083 0.000 0.679 25 V HN 0.264 nan 8.190 nan 0.000 0.458 26 Y N 1.597 121.933 120.300 0.059 0.000 2.102 26 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 26 Y C 2.346 178.200 175.900 -0.076 0.000 1.178 26 Y CA 2.711 60.811 58.100 -0.001 0.000 1.146 26 Y CB -0.607 37.918 38.460 0.109 0.000 0.968 26 Y HN 0.547 nan 8.280 nan 0.000 0.504 27 H N -0.862 118.310 119.070 0.171 0.000 2.403 27 H HA 0.120 4.678 4.556 0.003 0.000 0.298 27 H C 2.252 177.557 175.328 -0.037 0.000 1.059 27 H CA 1.108 57.166 56.048 0.017 0.000 1.363 27 H CB -0.228 29.621 29.762 0.145 0.000 1.410 27 H HN 0.438 nan 8.280 nan 0.000 0.528 28 A N 0.085 122.975 122.820 0.116 0.000 2.066 28 A HA -0.021 4.300 4.320 0.001 0.000 0.218 28 A C 1.297 178.875 177.584 -0.010 0.000 1.157 28 A CA 1.064 53.136 52.037 0.058 0.000 0.670 28 A CB 0.116 19.161 19.000 0.074 0.000 0.804 28 A HN 0.236 nan 8.150 nan 0.000 0.453 29 L N -0.354 120.826 121.223 -0.071 0.000 2.959 29 L HA 0.260 4.600 4.340 0.001 0.000 0.259 29 L C -0.053 176.691 176.870 -0.210 0.000 1.185 29 L CA -0.173 54.586 54.840 -0.136 0.000 0.998 29 L CB -0.586 41.357 42.059 -0.194 0.000 1.337 29 L HN 0.337 nan 8.230 nan 0.000 0.555 30 N N 1.194 119.755 118.700 -0.231 0.000 2.686 30 N HA -0.216 4.524 4.740 0.001 0.000 0.261 30 N C -0.128 175.158 175.510 -0.373 0.000 1.001 30 N CA 0.658 53.519 53.050 -0.315 0.000 0.764 30 N CB -0.894 37.479 38.487 -0.189 0.000 0.898 30 N HN 0.326 nan 8.380 nan 0.000 0.544 31 L N 0.317 121.252 121.223 -0.479 0.000 2.452 31 L HA 0.064 4.404 4.340 0.001 0.000 0.267 31 L C 2.006 178.700 176.870 -0.293 0.000 1.188 31 L CA -0.038 54.595 54.840 -0.344 0.000 0.821 31 L CB 0.565 42.507 42.059 -0.194 0.000 1.102 31 L HN 0.290 nan 8.230 nan 0.000 0.470 32 E N 1.466 121.604 120.200 -0.103 0.000 2.072 32 E HA -0.119 4.231 4.350 0.001 0.000 0.191 32 E C 0.127 176.875 176.600 0.246 0.000 0.985 32 E CA 1.103 57.517 56.400 0.023 0.000 0.801 32 E CB 0.471 30.162 29.700 -0.015 0.000 0.750 32 E HN 0.767 nan 8.360 nan 0.000 0.452 33 E N -2.132 118.222 120.200 0.256 0.000 2.402 33 E HA 0.383 4.733 4.350 0.001 0.000 0.270 33 E C -1.483 175.271 176.600 0.256 0.000 1.131 33 E CA -0.934 55.689 56.400 0.371 0.000 0.884 33 E CB 1.405 31.289 29.700 0.308 0.000 1.564 33 E HN -0.076 nan 8.360 nan 0.000 0.456 34 V N 0.756 120.845 119.914 0.293 0.000 2.638 34 V HA 0.407 4.528 4.120 0.001 0.000 0.306 34 V C -1.288 175.013 176.094 0.346 0.000 1.052 34 V CA -0.674 61.717 62.300 0.152 0.000 0.885 34 V CB 1.415 33.244 31.823 0.010 0.000 0.999 34 V HN 0.543 nan 8.190 nan 0.000 0.424 35 W N 3.692 124.997 121.300 0.008 0.000 2.433 35 W HA 0.629 5.289 4.660 -0.001 0.000 0.315 35 W C -0.567 175.899 176.519 -0.089 0.000 1.087 35 W CA -1.765 55.610 57.345 0.049 0.000 1.205 35 W CB 0.673 30.172 29.460 0.065 0.000 1.288 35 W HN 0.341 nan 8.180 nan 0.000 0.504 36 F N 4.005 123.977 119.950 0.037 0.000 2.411 36 F HA 0.282 4.809 4.527 0.000 0.000 0.355 36 F C 0.273 176.090 175.800 0.028 0.000 1.117 36 F CA -0.933 57.015 58.000 -0.087 0.000 1.139 36 F CB 0.686 39.443 39.000 -0.405 0.000 1.120 36 F HN -0.036 nan 8.300 nan 0.000 0.493 37 L N 7.740 129.119 121.223 0.259 0.000 2.371 37 L HA 0.535 4.876 4.340 0.001 0.000 0.262 37 L C -2.519 174.531 176.870 0.300 0.000 1.054 37 L CA -2.168 52.808 54.840 0.226 0.000 0.924 37 L CB 0.346 42.504 42.059 0.164 0.000 1.295 37 L HN 0.189 nan 8.230 nan 0.000 0.441 38 P HA 0.150 nan 4.420 nan 0.000 0.275 38 P C -1.084 176.284 177.300 0.113 0.000 1.227 38 P CA -0.167 63.107 63.100 0.291 0.000 0.781 38 P CB 0.668 32.513 31.700 0.242 0.000 0.906 39 N N 1.735 120.461 118.700 0.043 0.000 2.515 39 N HA 0.076 4.817 4.740 0.001 0.000 0.279 39 N C 0.795 176.294 175.510 -0.019 0.000 1.164 39 N CA -0.582 52.463 53.050 -0.010 0.000 0.982 39 N CB 1.197 39.650 38.487 -0.057 0.000 1.170 39 N HN 0.341 nan 8.380 nan 0.000 0.474 40 Q N 1.671 121.447 119.800 -0.039 0.000 2.008 40 Q HA 0.177 4.517 4.340 0.001 0.000 0.196 40 Q C -0.198 175.766 176.000 -0.061 0.000 0.973 40 Q CA 1.187 56.964 55.803 -0.043 0.000 0.826 40 Q CB 0.231 28.938 28.738 -0.051 0.000 0.894 40 Q HN 0.737 nan 8.270 nan 0.000 0.439 41 I N 2.180 122.694 120.570 -0.094 0.000 2.478 41 I HA 0.361 4.531 4.170 0.001 0.000 0.287 41 I C -2.436 173.596 176.117 -0.142 0.000 1.042 41 I CA -2.844 58.390 61.300 -0.111 0.000 1.067 41 I CB 2.187 40.116 38.000 -0.119 0.000 1.233 41 I HN 0.125 nan 8.210 nan 0.000 0.431 42 P HA 0.137 nan 4.420 nan 0.000 0.267 42 P C -2.322 174.904 177.300 -0.122 0.000 1.205 42 P CA -1.286 61.748 63.100 -0.109 0.000 0.765 42 P CB 0.345 31.963 31.700 -0.138 0.000 0.828 43 P HA -0.158 nan 4.420 nan 0.000 0.218 43 P C 1.104 178.430 177.300 0.042 0.000 1.148 43 P CA 1.747 64.747 63.100 -0.166 0.000 0.822 43 P CB -0.363 31.208 31.700 -0.216 0.000 0.784 44 H N -1.971 117.035 119.070 -0.106 0.000 2.652 44 H HA 0.335 4.891 4.556 0.000 0.000 0.274 44 H C -0.102 175.173 175.328 -0.088 0.000 1.021 44 H CA -0.047 55.970 56.048 -0.051 0.000 1.187 44 H CB -0.028 29.678 29.762 -0.093 0.000 1.505 44 H HN 0.048 nan 8.280 nan 0.000 0.530 45 K N 1.829 121.996 120.400 -0.388 0.000 2.954 45 K HA 0.234 4.554 4.320 0.001 0.000 0.171 45 K C -0.656 175.837 176.600 -0.179 0.000 1.079 45 K CA -0.157 55.932 56.287 -0.329 0.000 0.908 45 K CB 1.507 33.742 32.500 -0.443 0.000 1.142 45 K HN 0.143 nan 8.250 nan 0.000 0.613 46 Q N 0.708 120.443 119.800 -0.108 0.000 2.337 46 Q HA 0.246 4.586 4.340 0.001 0.000 0.255 46 Q C 0.833 176.799 176.000 -0.057 0.000 0.997 46 Q CA 0.357 56.114 55.803 -0.076 0.000 0.925 46 Q CB 1.270 29.978 28.738 -0.050 0.000 1.212 46 Q HN 0.778 nan 8.270 nan 0.000 0.436 47 G N 2.507 111.273 108.800 -0.057 0.000 4.890 47 G HA2 -0.375 3.585 3.960 0.001 0.000 0.221 47 G HA3 -0.375 3.585 3.960 0.001 0.000 0.221 47 G C 0.822 175.696 174.900 -0.044 0.000 1.472 47 G CA 0.176 45.251 45.100 -0.041 0.000 0.962 47 G HN 0.643 nan 8.290 nan 0.000 0.671 48 R N 0.709 121.179 120.500 -0.050 0.000 3.789 48 R HA -0.306 4.034 4.340 0.001 0.000 0.418 48 R C 0.885 177.168 176.300 -0.029 0.000 0.309 48 R CA 3.076 59.145 56.100 -0.052 0.000 1.202 48 R CB -1.528 28.720 30.300 -0.085 0.000 0.845 48 R HN 0.963 nan 8.270 nan 0.000 0.543 49 D N -1.034 119.352 120.400 -0.022 0.000 3.617 49 D HA 0.202 4.842 4.640 0.001 0.000 0.264 49 D C -0.422 175.889 176.300 0.017 0.000 1.579 49 D CA 0.488 54.488 54.000 0.000 0.000 0.817 49 D CB -0.089 40.718 40.800 0.011 0.000 1.516 49 D HN 0.416 nan 8.370 nan 0.000 0.619 50 I N -0.955 119.618 120.570 0.005 0.000 2.662 50 I HA 0.498 4.669 4.170 0.001 0.000 0.291 50 I C 0.447 176.588 176.117 0.040 0.000 1.046 50 I CA -0.188 61.127 61.300 0.025 0.000 1.361 50 I CB 1.159 39.156 38.000 -0.005 0.000 1.429 50 I HN -0.196 nan 8.210 nan 0.000 0.558 51 T N 4.499 119.102 114.554 0.081 0.000 2.946 51 T HA 0.039 4.390 4.350 0.001 0.000 0.312 51 T C 0.568 175.288 174.700 0.033 0.000 1.066 51 T CA 0.287 62.425 62.100 0.064 0.000 1.138 51 T CB 0.110 69.043 68.868 0.110 0.000 1.014 51 T HN 0.897 nan 8.240 nan 0.000 0.544 52 S N 2.118 117.828 115.700 0.017 0.000 2.566 52 S HA 0.031 4.501 4.470 0.001 0.000 0.280 52 S C 1.481 176.089 174.600 0.012 0.000 1.343 52 S CA -0.665 57.540 58.200 0.008 0.000 1.036 52 S CB 0.744 63.945 63.200 0.002 0.000 0.866 52 S HN 0.523 nan 8.310 nan 0.000 0.526 53 V N 2.115 122.031 119.914 0.003 0.000 2.515 53 V HA -0.071 4.050 4.120 0.001 0.000 0.250 53 V C 2.261 178.353 176.094 -0.003 0.000 1.058 53 V CA 2.287 64.588 62.300 0.002 0.000 1.064 53 V CB -1.008 30.812 31.823 -0.006 0.000 0.675 53 V HN 0.977 nan 8.190 nan 0.000 0.461 54 E N -0.393 119.805 120.200 -0.004 0.000 2.150 54 E HA -0.136 4.214 4.350 0.001 0.000 0.193 54 E C 2.386 178.982 176.600 -0.005 0.000 0.985 54 E CA 1.340 57.736 56.400 -0.007 0.000 0.814 54 E CB -0.283 29.416 29.700 -0.001 0.000 0.752 54 E HN 0.551 nan 8.360 nan 0.000 0.466 55 S N -0.178 115.533 115.700 0.018 0.000 2.362 55 S HA -0.054 4.416 4.470 0.001 0.000 0.221 55 S C 1.831 176.401 174.600 -0.049 0.000 1.032 55 S CA 0.821 59.051 58.200 0.051 0.000 0.973 55 S CB 0.042 63.294 63.200 0.087 0.000 0.849 55 S HN 0.100 nan 8.310 nan 0.000 0.465 56 R N 0.326 120.818 120.500 -0.013 0.000 2.092 56 R HA 0.003 4.343 4.340 0.001 0.000 0.231 56 R C 2.230 178.494 176.300 -0.061 0.000 1.119 56 R CA 1.287 57.385 56.100 -0.004 0.000 0.970 56 R CB -0.471 29.866 30.300 0.062 0.000 0.864 56 R HN 0.336 nan 8.270 nan 0.000 0.440 57 L N 1.360 122.544 121.223 -0.065 0.000 2.056 57 L HA -0.175 4.165 4.340 0.001 0.000 0.207 57 L C 2.024 178.792 176.870 -0.170 0.000 1.078 57 L CA 1.754 56.536 54.840 -0.096 0.000 0.749 57 L CB -0.436 41.585 42.059 -0.063 0.000 0.901 57 L HN 0.149 nan 8.230 nan 0.000 0.433 58 Q N -1.019 118.658 119.800 -0.206 0.000 2.045 58 Q HA -0.276 4.064 4.340 0.001 0.000 0.206 58 Q C 2.244 177.968 176.000 -0.460 0.000 0.991 58 Q CA 2.403 58.014 55.803 -0.321 0.000 0.851 58 Q CB -0.341 28.176 28.738 -0.369 0.000 0.911 58 Q HN 0.558 nan 8.270 nan 0.000 0.418 59 M N -0.051 119.219 119.600 -0.550 0.000 2.117 59 M HA -0.182 4.299 4.480 0.001 0.000 0.262 59 M C 2.228 178.351 176.300 -0.295 0.000 1.065 59 M CA 1.018 56.048 55.300 -0.451 0.000 1.114 59 M CB -0.280 32.137 32.600 -0.305 0.000 1.361 59 M HN 0.208 nan 8.290 nan 0.000 0.408 60 L N 0.424 121.482 121.223 -0.276 0.000 2.093 60 L HA -0.139 4.202 4.340 0.001 0.000 0.208 60 L C 2.084 178.744 176.870 -0.350 0.000 1.085 60 L CA 1.874 56.501 54.840 -0.356 0.000 0.755 60 L CB -0.483 41.342 42.059 -0.390 0.000 0.904 60 L HN 0.180 nan 8.230 nan 0.000 0.435 61 E N -0.578 119.459 120.200 -0.272 0.000 2.051 61 E HA -0.197 4.154 4.350 0.001 0.000 0.192 61 E C 2.168 178.647 176.600 -0.201 0.000 0.991 61 E CA 1.610 57.877 56.400 -0.223 0.000 0.799 61 E CB -0.267 29.328 29.700 -0.175 0.000 0.748 61 E HN 0.526 nan 8.360 nan 0.000 0.449 62 L N -0.139 120.962 121.223 -0.203 0.000 2.046 62 L HA -0.179 4.161 4.340 0.001 0.000 0.208 62 L C 2.468 179.251 176.870 -0.144 0.000 1.077 62 L CA 1.155 55.903 54.840 -0.154 0.000 0.747 62 L CB -0.520 41.446 42.059 -0.155 0.000 0.896 62 L HN 0.187 nan 8.230 nan 0.000 0.432 63 A N -0.213 122.491 122.820 -0.194 0.000 1.969 63 A HA -0.169 4.151 4.320 0.001 0.000 0.218 63 A C 2.288 179.756 177.584 -0.193 0.000 1.169 63 A CA 2.167 54.091 52.037 -0.188 0.000 0.635 63 A CB -0.642 18.218 19.000 -0.234 0.000 0.810 63 A HN 0.523 nan 8.150 nan 0.000 0.445 64 T N -2.470 111.921 114.554 -0.272 0.000 3.010 64 T HA 0.100 4.450 4.350 0.001 0.000 0.257 64 T C 1.424 176.040 174.700 -0.139 0.000 1.020 64 T CA 0.614 62.563 62.100 -0.253 0.000 0.938 64 T CB -0.125 68.400 68.868 -0.572 0.000 1.049 64 T HN 0.697 nan 8.240 nan 0.000 0.522 65 E N 2.607 122.731 120.200 -0.127 0.000 2.070 65 E HA -0.173 4.178 4.350 0.001 0.000 0.197 65 E C 2.286 178.851 176.600 -0.060 0.000 1.004 65 E CA 1.396 57.743 56.400 -0.088 0.000 0.805 65 E CB -0.743 28.909 29.700 -0.079 0.000 0.744 65 E HN 0.564 nan 8.360 nan 0.000 0.451 66 A N 1.322 124.115 122.820 -0.045 0.000 2.186 66 A HA -0.116 4.204 4.320 0.001 0.000 0.219 66 A C 0.889 178.443 177.584 -0.050 0.000 1.159 66 A CA 0.793 52.811 52.037 -0.031 0.000 0.680 66 A CB -0.173 18.824 19.000 -0.005 0.000 0.787 66 A HN 0.145 nan 8.150 nan 0.000 0.467 67 E N 0.118 120.267 120.200 -0.085 0.000 2.081 67 E HA 0.095 4.445 4.350 0.001 0.000 0.281 67 E C 0.667 177.186 176.600 -0.135 0.000 0.986 67 E CA -0.234 56.054 56.400 -0.185 0.000 0.796 67 E CB 1.126 30.545 29.700 -0.467 0.000 1.085 67 E HN 0.642 nan 8.360 nan 0.000 0.398 68 E N 3.733 123.909 120.200 -0.040 0.000 2.150 68 E HA -0.204 4.147 4.350 0.001 0.000 0.193 68 E C 1.000 177.626 176.600 0.043 0.000 0.985 68 E CA 0.997 57.397 56.400 -0.000 0.000 0.814 68 E CB 0.130 29.823 29.700 -0.012 0.000 0.752 68 E HN 0.515 nan 8.360 nan 0.000 0.466 69 H N -1.153 117.747 119.070 -0.283 0.000 2.539 69 H HA 0.175 4.731 4.556 -0.000 0.000 0.267 69 H C -0.232 175.143 175.328 0.079 0.000 0.982 69 H CA -0.361 55.549 56.048 -0.231 0.000 1.146 69 H CB -1.024 28.372 29.762 -0.610 0.000 1.382 69 H HN 0.054 nan 8.280 nan 0.000 0.577 70 F N 1.906 121.733 119.950 -0.205 0.000 2.458 70 F HA 0.436 4.964 4.527 0.002 0.000 0.336 70 F C 0.332 176.123 175.800 -0.015 0.000 1.114 70 F CA -1.167 56.787 58.000 -0.077 0.000 0.987 70 F CB 1.858 40.736 39.000 -0.204 0.000 1.130 70 F HN 0.094 nan 8.300 nan 0.000 0.458 71 S N 3.105 118.976 115.700 0.285 0.000 2.709 71 S HA 0.790 5.261 4.470 0.001 0.000 0.302 71 S C -0.917 173.717 174.600 0.056 0.000 1.127 71 S CA -0.902 57.346 58.200 0.079 0.000 0.905 71 S CB 2.445 65.632 63.200 -0.022 0.000 1.151 71 S HN 0.655 nan 8.310 nan 0.000 0.510 72 I N -0.572 119.950 120.570 -0.080 0.000 2.441 72 I HA 0.702 4.872 4.170 0.001 0.000 0.295 72 I C -0.761 175.258 176.117 -0.162 0.000 0.994 72 I CA -0.734 60.527 61.300 -0.065 0.000 1.144 72 I CB 1.474 39.414 38.000 -0.101 0.000 1.314 72 I HN 0.863 nan 8.210 nan 0.000 0.445 73 C N 7.580 126.823 119.300 -0.094 0.000 2.285 73 C HA 0.505 4.965 4.460 0.001 0.000 0.335 73 C C 0.992 175.953 174.990 -0.048 0.000 1.267 73 C CA -0.562 58.364 59.018 -0.152 0.000 1.762 73 C CB -0.442 27.305 27.740 0.012 0.000 2.365 73 C HN 0.959 nan 8.230 nan 0.000 0.527 74 L N 4.235 125.414 121.223 -0.073 0.000 2.653 74 L HA 0.195 4.535 4.340 0.001 0.000 0.231 74 L C 2.068 178.932 176.870 -0.009 0.000 1.153 74 L CA 0.045 54.864 54.840 -0.034 0.000 0.933 74 L CB -0.426 41.603 42.059 -0.050 0.000 1.175 74 L HN 0.705 nan 8.230 nan 0.000 0.473 75 E N 1.481 121.686 120.200 0.008 0.000 2.097 75 E HA -0.255 4.095 4.350 0.001 0.000 0.196 75 E C 1.773 178.385 176.600 0.020 0.000 1.000 75 E CA 1.607 58.023 56.400 0.027 0.000 0.804 75 E CB 0.100 29.838 29.700 0.063 0.000 0.740 75 E HN 0.461 nan 8.360 nan 0.000 0.454 76 E N -0.569 119.647 120.200 0.026 0.000 2.427 76 E HA -0.052 4.298 4.350 0.001 0.000 0.196 76 E C 1.769 178.366 176.600 -0.005 0.000 1.028 76 E CA 0.161 56.567 56.400 0.010 0.000 0.864 76 E CB 0.050 29.760 29.700 0.016 0.000 0.813 76 E HN 0.322 nan 8.360 nan 0.000 0.514 77 L N 1.086 122.308 121.223 -0.002 0.000 2.395 77 L HA 0.011 4.351 4.340 0.001 0.000 0.218 77 L C 1.359 178.220 176.870 -0.014 0.000 1.130 77 L CA 0.158 54.992 54.840 -0.010 0.000 0.826 77 L CB -0.249 41.804 42.059 -0.010 0.000 0.941 77 L HN 0.043 nan 8.230 nan 0.000 0.451 78 S N -0.106 115.587 115.700 -0.012 0.000 2.616 78 S HA 0.502 4.973 4.470 0.001 0.000 0.277 78 S C 0.150 174.741 174.600 -0.015 0.000 1.234 78 S CA -0.652 57.540 58.200 -0.013 0.000 1.028 78 S CB 2.014 65.208 63.200 -0.011 0.000 0.988 78 S HN 0.302 nan 8.310 nan 0.000 0.522 79 R N 1.124 121.615 120.500 -0.015 0.000 1.430 79 R HA -0.152 4.189 4.340 0.001 0.000 0.469 79 R C 0.087 176.373 176.300 -0.023 0.000 1.339 79 R CA 0.904 56.995 56.100 -0.016 0.000 1.404 79 R CB -0.508 29.785 30.300 -0.011 0.000 3.597 79 R HN 1.022 nan 8.270 nan 0.000 0.523 80 K N -1.594 118.792 120.400 -0.023 0.000 1.970 80 K HA -0.306 4.014 4.320 0.001 0.000 0.407 80 K C 0.619 177.192 176.600 -0.045 0.000 1.724 80 K CA 1.796 58.065 56.287 -0.030 0.000 0.807 80 K CB -1.109 31.372 32.500 -0.030 0.000 1.153 80 K HN 0.735 nan 8.250 nan 0.000 0.789 81 G N 0.033 108.796 108.800 -0.063 0.000 2.694 81 G HA2 0.366 4.326 3.960 0.001 0.000 0.212 81 G HA3 0.366 4.326 3.960 0.001 0.000 0.212 81 G C -2.572 172.243 174.900 -0.141 0.000 2.030 81 G CA -0.150 44.899 45.100 -0.084 0.000 0.731 81 G HN 0.524 nan 8.290 nan 0.000 0.795 82 P HA 0.151 nan 4.420 nan 0.000 0.261 82 P C -0.524 176.487 177.300 -0.483 0.000 1.183 82 P CA 0.507 63.380 63.100 -0.379 0.000 0.761 82 P CB 0.915 32.312 31.700 -0.505 0.000 0.785 83 S N 3.362 118.820 115.700 -0.404 0.000 2.642 83 S HA 0.219 4.690 4.470 0.001 0.000 0.309 83 S C -0.173 174.226 174.600 -0.334 0.000 1.125 83 S CA -0.271 57.758 58.200 -0.285 0.000 1.055 83 S CB -0.854 62.257 63.200 -0.148 0.000 1.157 83 S HN 0.261 nan 8.310 nan 0.000 0.513 84 Y N 1.415 121.654 120.300 -0.101 0.000 2.402 84 Y HA 0.067 4.617 4.550 0.001 0.000 0.333 84 Y C 2.082 177.988 175.900 0.011 0.000 1.076 84 Y CA -0.428 57.626 58.100 -0.078 0.000 1.299 84 Y CB 0.333 38.686 38.460 -0.179 0.000 1.197 84 Y HN 0.441 nan 8.280 nan 0.000 0.517 85 T N 2.052 116.693 114.554 0.145 0.000 2.788 85 T HA -0.266 4.084 4.350 0.001 0.000 0.268 85 T C 1.599 176.391 174.700 0.152 0.000 1.044 85 T CA 1.431 63.577 62.100 0.078 0.000 1.139 85 T CB -0.419 68.416 68.868 -0.054 0.000 0.867 85 T HN 0.770 nan 8.240 nan 0.000 0.454 86 Y N 2.380 122.795 120.300 0.191 0.000 2.097 86 Y HA -0.247 4.304 4.550 0.001 0.000 0.282 86 Y C 2.143 178.128 175.900 0.141 0.000 1.152 86 Y CA 1.682 59.877 58.100 0.160 0.000 1.136 86 Y CB -0.236 38.340 38.460 0.193 0.000 0.975 86 Y HN 0.132 nan 8.280 nan 0.000 0.498 87 D N -0.629 119.870 120.400 0.165 0.000 2.092 87 D HA -0.186 4.455 4.640 0.001 0.000 0.193 87 D C 2.142 178.407 176.300 -0.058 0.000 0.994 87 D CA 2.160 56.172 54.000 0.019 0.000 0.828 87 D CB -0.795 40.082 40.800 0.128 0.000 0.963 87 D HN 0.380 nan 8.370 nan 0.000 0.450 88 T N 1.143 115.695 114.554 -0.003 0.000 2.665 88 T HA -0.168 4.183 4.350 0.001 0.000 0.268 88 T C 1.868 176.523 174.700 -0.075 0.000 1.035 88 T CA 1.242 63.334 62.100 -0.012 0.000 1.151 88 T CB -0.084 68.808 68.868 0.040 0.000 0.862 88 T HN 0.071 nan 8.240 nan 0.000 0.438 89 M N 0.383 119.908 119.600 -0.124 0.000 2.254 89 M HA 0.191 4.671 4.480 0.001 0.000 0.265 89 M C 2.242 178.418 176.300 -0.207 0.000 1.066 89 M CA 0.810 55.996 55.300 -0.190 0.000 1.123 89 M CB -1.422 31.069 32.600 -0.182 0.000 1.388 89 M HN 0.230 nan 8.290 nan 0.000 0.425 90 L N -0.039 121.008 121.223 -0.293 0.000 1.970 90 L HA -0.298 4.043 4.340 0.001 0.000 0.212 90 L C 2.698 179.490 176.870 -0.130 0.000 1.071 90 L CA 1.858 56.540 54.840 -0.262 0.000 0.751 90 L CB -0.668 41.184 42.059 -0.345 0.000 0.889 90 L HN 0.402 nan 8.230 nan 0.000 0.432 91 Q N 0.170 119.906 119.800 -0.106 0.000 2.061 91 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 91 Q C 2.312 178.288 176.000 -0.041 0.000 0.984 91 Q CA 1.809 57.575 55.803 -0.061 0.000 0.846 91 Q CB -0.174 28.541 28.738 -0.039 0.000 0.902 91 Q HN 0.504 nan 8.270 nan 0.000 0.421 92 L N 0.119 121.327 121.223 -0.025 0.000 2.056 92 L HA -0.155 4.185 4.340 0.001 0.000 0.207 92 L C 2.519 179.508 176.870 0.197 0.000 1.078 92 L CA 1.614 56.503 54.840 0.081 0.000 0.749 92 L CB -0.505 41.475 42.059 -0.132 0.000 0.901 92 L HN 0.346 nan 8.230 nan 0.000 0.433 93 T N -0.814 113.801 114.554 0.101 0.000 2.708 93 T HA -0.253 4.097 4.350 0.001 0.000 0.266 93 T C 1.901 176.666 174.700 0.108 0.000 1.037 93 T CA 1.429 63.639 62.100 0.183 0.000 1.146 93 T CB -0.114 68.806 68.868 0.087 0.000 0.865 93 T HN 0.221 nan 8.240 nan 0.000 0.435 94 K N 1.013 121.426 120.400 0.021 0.000 2.057 94 K HA -0.077 4.243 4.320 0.001 0.000 0.206 94 K C 2.419 178.988 176.600 -0.053 0.000 1.050 94 K CA 1.214 57.493 56.287 -0.013 0.000 0.935 94 K CB -0.059 32.420 32.500 -0.034 0.000 0.715 94 K HN 0.181 nan 8.250 nan 0.000 0.439 95 K N -0.345 119.974 120.400 -0.135 0.000 2.025 95 K HA -0.127 4.193 4.320 0.001 0.000 0.207 95 K C -0.085 176.247 176.600 -0.446 0.000 1.049 95 K CA 1.224 57.285 56.287 -0.377 0.000 0.933 95 K CB 0.115 32.244 32.500 -0.618 0.000 0.714 95 K HN 0.143 nan 8.250 nan 0.000 0.438 96 Y N 0.654 121.067 120.300 0.188 0.000 2.915 96 Y HA 0.260 4.811 4.550 0.002 0.000 0.350 96 Y C -1.945 174.026 175.900 0.119 0.000 1.061 96 Y CA -2.226 55.978 58.100 0.173 0.000 1.179 96 Y CB 1.256 39.870 38.460 0.257 0.000 1.180 96 Y HN 0.160 nan 8.280 nan 0.000 0.605 97 P HA -0.144 nan 4.420 nan 0.000 0.230 97 P C 1.002 178.345 177.300 0.071 0.000 1.158 97 P CA 1.081 64.244 63.100 0.104 0.000 0.769 97 P CB 0.577 32.314 31.700 0.062 0.000 0.807 98 D N 0.467 120.919 120.400 0.087 0.000 2.178 98 D HA -0.094 4.546 4.640 0.001 0.000 0.201 98 D C 0.493 176.763 176.300 -0.050 0.000 0.980 98 D CA 0.648 54.667 54.000 0.033 0.000 0.842 98 D CB -0.057 40.780 40.800 0.063 0.000 0.948 98 D HN 0.048 nan 8.370 nan 0.000 0.472 99 V N 0.609 120.454 119.914 -0.115 0.000 2.483 99 V HA 0.320 4.440 4.120 0.001 0.000 0.295 99 V C -0.658 175.189 176.094 -0.411 0.000 1.035 99 V CA -0.803 61.279 62.300 -0.363 0.000 0.896 99 V CB 1.681 33.093 31.823 -0.685 0.000 0.986 99 V HN 0.029 nan 8.190 nan 0.000 0.447 100 Q N 5.191 124.794 119.800 -0.328 0.000 2.361 100 Q HA 0.333 4.674 4.340 0.001 0.000 0.250 100 Q C -1.354 174.459 176.000 -0.311 0.000 1.023 100 Q CA -0.376 55.281 55.803 -0.244 0.000 0.915 100 Q CB 0.396 29.063 28.738 -0.119 0.000 1.238 100 Q HN 0.781 nan 8.270 nan 0.000 0.451 101 F N 3.295 123.149 119.950 -0.160 0.000 2.427 101 F HA 0.197 4.724 4.527 0.000 0.000 0.352 101 F C 0.587 176.241 175.800 -0.244 0.000 1.100 101 F CA -0.210 57.700 58.000 -0.151 0.000 1.191 101 F CB 0.758 39.685 39.000 -0.121 0.000 1.128 101 F HN 0.453 nan 8.300 nan 0.000 0.533 102 H N 4.825 123.932 119.070 0.061 0.000 2.638 102 H HA 0.145 4.702 4.556 0.002 0.000 0.303 102 H C -0.997 174.346 175.328 0.025 0.000 1.034 102 H CA -0.668 55.394 56.048 0.023 0.000 1.225 102 H CB 1.132 30.887 29.762 -0.012 0.000 1.394 102 H HN 0.506 nan 8.280 nan 0.000 0.477 103 F N 3.930 123.841 119.950 -0.065 0.000 2.421 103 F HA 0.261 4.789 4.527 0.002 0.000 0.358 103 F C -0.022 175.829 175.800 0.085 0.000 1.115 103 F CA -0.581 57.374 58.000 -0.074 0.000 1.160 103 F CB 0.330 39.118 39.000 -0.353 0.000 1.123 103 F HN 0.397 nan 8.300 nan 0.000 0.508 104 I N 7.989 128.517 120.570 -0.069 0.000 2.315 104 I HA 0.315 4.485 4.170 0.001 0.000 0.291 104 I C -0.288 175.936 176.117 0.179 0.000 1.006 104 I CA -0.452 60.888 61.300 0.066 0.000 1.265 104 I CB 0.787 38.749 38.000 -0.063 0.000 1.387 104 I HN 0.431 nan 8.210 nan 0.000 0.475 105 I N 2.693 123.424 120.570 0.268 0.000 2.689 105 I HA 0.828 4.999 4.170 0.001 0.000 0.299 105 I C 0.241 176.445 176.117 0.146 0.000 1.059 105 I CA -0.767 60.681 61.300 0.247 0.000 1.055 105 I CB 1.861 40.022 38.000 0.269 0.000 1.243 105 I HN 0.506 nan 8.210 nan 0.000 0.425 106 G N 2.032 110.902 108.800 0.118 0.000 2.547 106 G HA2 0.430 4.391 3.960 0.001 0.000 0.291 106 G HA3 0.430 4.391 3.960 0.001 0.000 0.291 106 G C 0.832 175.748 174.900 0.027 0.000 1.211 106 G CA -0.313 44.835 45.100 0.080 0.000 0.950 106 G HN 0.991 nan 8.290 nan 0.000 0.504 107 G N -0.112 108.703 108.800 0.024 0.000 2.432 107 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 107 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 107 G C 1.356 176.188 174.900 -0.113 0.000 1.135 107 G CA 1.542 46.658 45.100 0.027 0.000 0.767 107 G HN 0.721 nan 8.290 nan 0.000 0.550 108 D N 0.257 120.365 120.400 -0.488 0.000 2.178 108 D HA -0.112 4.528 4.640 0.001 0.000 0.201 108 D C 2.160 178.349 176.300 -0.184 0.000 0.980 108 D CA 0.753 54.304 54.000 -0.749 0.000 0.842 108 D CB -0.310 39.798 40.800 -1.152 0.000 0.948 108 D HN 0.232 nan 8.370 nan 0.000 0.472 109 M N 0.541 120.105 119.600 -0.060 0.000 2.388 109 M HA 0.004 4.484 4.480 0.001 0.000 0.265 109 M C 2.448 178.743 176.300 -0.008 0.000 1.088 109 M CA 0.198 55.561 55.300 0.104 0.000 1.134 109 M CB -0.275 32.459 32.600 0.223 0.000 1.384 109 M HN -0.056 nan 8.290 nan 0.000 0.447 110 V N 0.750 120.626 119.914 -0.063 0.000 2.282 110 V HA -0.297 3.823 4.120 0.001 0.000 0.249 110 V C 2.206 178.263 176.094 -0.062 0.000 1.057 110 V CA 1.932 64.164 62.300 -0.115 0.000 1.032 110 V CB -0.717 31.082 31.823 -0.040 0.000 0.645 110 V HN 0.487 nan 8.190 nan 0.000 0.447 111 E N -1.439 118.777 120.200 0.027 0.000 2.160 111 E HA -0.259 4.092 4.350 0.001 0.000 0.195 111 E C 1.945 178.621 176.600 0.126 0.000 0.991 111 E CA 1.669 58.121 56.400 0.087 0.000 0.810 111 E CB -0.126 29.672 29.700 0.162 0.000 0.742 111 E HN 0.799 nan 8.360 nan 0.000 0.466 112 Y N 0.063 120.374 120.300 0.020 0.000 2.482 112 Y HA -0.022 4.529 4.550 0.001 0.000 0.270 112 Y C 1.729 177.686 175.900 0.095 0.000 1.152 112 Y CA -0.247 57.915 58.100 0.104 0.000 1.292 112 Y CB 0.323 38.891 38.460 0.180 0.000 1.070 112 Y HN -0.000 nan 8.280 nan 0.000 0.528 113 L N 1.558 122.666 121.223 -0.192 0.000 2.051 113 L HA -0.194 4.147 4.340 0.001 0.000 0.214 113 L C -0.758 175.968 176.870 -0.240 0.000 1.076 113 L CA 2.098 56.589 54.840 -0.581 0.000 0.758 113 L CB -1.785 39.909 42.059 -0.607 0.000 0.890 113 L HN 0.123 nan 8.230 nan 0.000 0.433 114 P HA -0.195 nan 4.420 nan 0.000 0.220 114 P C 1.107 178.360 177.300 -0.078 0.000 1.144 114 P CA 1.537 64.666 63.100 0.050 0.000 0.800 114 P CB -0.024 31.675 31.700 -0.000 0.000 0.772 115 K N -3.243 117.019 120.400 -0.230 0.000 2.358 115 K HA 0.033 4.354 4.320 0.001 0.000 0.197 115 K C 0.044 176.624 176.600 -0.033 0.000 1.025 115 K CA -0.190 55.936 56.287 -0.268 0.000 1.104 115 K CB 0.110 32.221 32.500 -0.648 0.000 0.855 115 K HN 0.150 nan 8.250 nan 0.000 0.531 116 W N 1.577 122.735 121.300 -0.236 0.000 2.181 116 W HA -0.023 4.637 4.660 -0.000 0.000 0.335 116 W C 0.681 177.183 176.519 -0.028 0.000 1.310 116 W CA -0.779 56.530 57.345 -0.060 0.000 1.226 116 W CB -0.317 29.090 29.460 -0.087 0.000 1.155 116 W HN 0.046 nan 8.180 nan 0.000 0.565 117 Y N 3.693 124.055 120.300 0.103 0.000 2.632 117 Y HA -0.074 4.477 4.550 0.001 0.000 0.329 117 Y C 1.119 176.977 175.900 -0.071 0.000 1.174 117 Y CA 0.691 58.748 58.100 -0.072 0.000 1.469 117 Y CB -0.217 38.056 38.460 -0.311 0.000 1.242 117 Y HN 0.721 nan 8.280 nan 0.000 0.540 118 N N 4.195 122.451 118.700 -0.740 0.000 2.740 118 N HA -0.292 4.449 4.740 0.001 0.000 0.248 118 N C 0.744 175.975 175.510 -0.464 0.000 1.062 118 N CA 0.440 52.988 53.050 -0.836 0.000 0.704 118 N CB -0.712 36.874 38.487 -1.501 0.000 0.968 118 N HN 0.734 nan 8.380 nan 0.000 0.547 119 I N 0.839 121.251 120.570 -0.262 0.000 2.163 119 I HA -0.266 3.904 4.170 0.001 0.000 0.243 119 I C 2.064 178.010 176.117 -0.284 0.000 1.085 119 I CA 1.844 63.007 61.300 -0.228 0.000 1.347 119 I CB -0.084 37.729 38.000 -0.312 0.000 1.044 119 I HN 0.240 nan 8.210 nan 0.000 0.408 120 E N 0.751 120.788 120.200 -0.271 0.000 2.077 120 E HA -0.197 4.153 4.350 0.001 0.000 0.193 120 E C 2.244 178.749 176.600 -0.158 0.000 0.989 120 E CA 1.490 57.769 56.400 -0.202 0.000 0.800 120 E CB -0.581 29.040 29.700 -0.133 0.000 0.746 120 E HN 0.642 nan 8.360 nan 0.000 0.452 121 A N 1.360 124.044 122.820 -0.227 0.000 1.930 121 A HA -0.131 4.190 4.320 0.001 0.000 0.217 121 A C 2.218 179.810 177.584 0.012 0.000 1.175 121 A CA 0.913 52.845 52.037 -0.174 0.000 0.627 121 A CB -0.524 18.241 19.000 -0.392 0.000 0.815 121 A HN 0.207 nan 8.150 nan 0.000 0.443 122 L N -0.071 121.152 121.223 0.001 0.000 2.013 122 L HA -0.154 4.186 4.340 0.001 0.000 0.212 122 L C 2.236 179.172 176.870 0.110 0.000 1.073 122 L CA 1.809 56.777 54.840 0.213 0.000 0.753 122 L CB -0.712 41.504 42.059 0.261 0.000 0.890 122 L HN 0.401 nan 8.230 nan 0.000 0.432 123 L N -0.734 120.527 121.223 0.064 0.000 2.191 123 L HA -0.190 4.150 4.340 0.001 0.000 0.212 123 L C 2.233 179.118 176.870 0.024 0.000 1.103 123 L CA 1.342 56.223 54.840 0.069 0.000 0.769 123 L CB -0.652 41.387 42.059 -0.033 0.000 0.908 123 L HN 0.319 nan 8.230 nan 0.000 0.438 124 D N -0.094 120.315 120.400 0.015 0.000 2.149 124 D HA -0.131 4.510 4.640 0.001 0.000 0.201 124 D C 2.273 178.584 176.300 0.018 0.000 0.972 124 D CA 0.899 54.908 54.000 0.015 0.000 0.835 124 D CB 0.160 40.970 40.800 0.016 0.000 0.966 124 D HN 0.193 nan 8.370 nan 0.000 0.476 125 L N -0.465 120.780 121.223 0.037 0.000 2.005 125 L HA -0.012 4.329 4.340 0.001 0.000 0.207 125 L C 0.881 177.733 176.870 -0.031 0.000 1.072 125 L CA 0.743 55.593 54.840 0.017 0.000 0.744 125 L CB 0.195 42.271 42.059 0.028 0.000 0.895 125 L HN -0.085 nan 8.230 nan 0.000 0.433 126 V N -1.035 118.821 119.914 -0.097 0.000 2.864 126 V HA 0.268 4.389 4.120 0.001 0.000 0.314 126 V C -0.402 175.565 176.094 -0.211 0.000 1.073 126 V CA -0.624 61.574 62.300 -0.170 0.000 0.956 126 V CB 2.300 33.949 31.823 -0.290 0.000 1.023 126 V HN 0.088 nan 8.190 nan 0.000 0.435 127 T N 5.262 119.684 114.554 -0.220 0.000 2.749 127 T HA 0.449 4.799 4.350 0.001 0.000 0.295 127 T C -0.511 174.112 174.700 -0.129 0.000 0.936 127 T CA 0.317 62.319 62.100 -0.164 0.000 1.060 127 T CB 0.037 68.754 68.868 -0.251 0.000 0.904 127 T HN 0.335 nan 8.240 nan 0.000 0.500 128 F N 2.251 122.213 119.950 0.020 0.000 2.396 128 F HA 0.459 4.986 4.527 0.000 0.000 0.343 128 F C 0.275 176.122 175.800 0.079 0.000 1.104 128 F CA -0.639 57.396 58.000 0.057 0.000 1.161 128 F CB 1.129 40.102 39.000 -0.045 0.000 1.146 128 F HN 0.184 nan 8.300 nan 0.000 0.522 129 V N 3.131 123.243 119.914 0.329 0.000 2.407 129 V HA 0.534 4.654 4.120 0.001 0.000 0.291 129 V C 0.240 176.454 176.094 0.200 0.000 1.018 129 V CA -0.825 61.608 62.300 0.223 0.000 0.842 129 V CB 1.236 33.170 31.823 0.186 0.000 0.996 129 V HN 0.884 nan 8.190 nan 0.000 0.426 130 G N 3.181 112.069 108.800 0.146 0.000 2.400 130 G HA2 0.668 4.628 3.960 0.001 0.000 0.301 130 G HA3 0.668 4.628 3.960 0.001 0.000 0.301 130 G C -0.556 174.407 174.900 0.104 0.000 1.154 130 G CA -0.434 44.732 45.100 0.110 0.000 0.852 130 G HN 1.047 nan 8.290 nan 0.000 0.511 131 V N -0.556 119.421 119.914 0.104 0.000 2.789 131 V HA 0.881 5.002 4.120 0.001 0.000 0.311 131 V C 0.363 176.521 176.094 0.107 0.000 1.073 131 V CA -1.003 61.361 62.300 0.106 0.000 0.921 131 V CB 1.197 33.091 31.823 0.119 0.000 1.009 131 V HN 1.293 nan 8.190 nan 0.000 0.426 132 A N 3.402 126.287 122.820 0.108 0.000 2.445 132 A HA 0.771 5.092 4.320 0.001 0.000 0.242 132 A C 0.206 177.876 177.584 0.143 0.000 1.075 132 A CA -0.106 52.002 52.037 0.119 0.000 0.777 132 A CB 0.359 19.422 19.000 0.104 0.000 1.013 132 A HN 1.253 nan 8.150 nan 0.000 0.493 133 R N 1.817 122.422 120.500 0.176 0.000 2.575 133 R HA 0.555 4.896 4.340 0.001 0.000 0.293 133 R C -3.175 173.271 176.300 0.245 0.000 0.983 133 R CA -1.739 54.493 56.100 0.220 0.000 0.887 133 R CB 1.620 32.059 30.300 0.233 0.000 1.184 133 R HN 0.409 nan 8.270 nan 0.000 0.445 134 P HA 0.129 nan 4.420 nan 0.000 0.264 134 P C 0.153 177.498 177.300 0.076 0.000 1.193 134 P CA 1.085 64.259 63.100 0.122 0.000 0.763 134 P CB 0.956 32.720 31.700 0.107 0.000 0.810 135 G N 1.778 110.551 108.800 -0.046 0.000 2.157 135 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 135 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 135 G C -0.508 174.038 174.900 -0.590 0.000 0.979 135 G CA -0.288 44.630 45.100 -0.303 0.000 0.650 135 G HN 0.500 nan 8.290 nan 0.000 0.529 136 Y N 0.041 120.368 120.300 0.045 0.000 2.301 136 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 136 Y C 0.288 176.214 175.900 0.044 0.000 1.158 136 Y CA -1.235 56.893 58.100 0.046 0.000 1.266 136 Y CB 0.808 39.302 38.460 0.057 0.000 1.153 136 Y HN 0.074 nan 8.280 nan 0.000 0.453 137 K N 2.543 123.029 120.400 0.143 0.000 2.202 137 K HA 0.417 4.737 4.320 0.001 0.000 0.264 137 K C -0.379 176.281 176.600 0.101 0.000 1.010 137 K CA -0.689 55.660 56.287 0.104 0.000 0.940 137 K CB 1.006 33.543 32.500 0.061 0.000 0.983 137 K HN 0.558 nan 8.250 nan 0.000 0.475 138 L N 4.497 125.767 121.223 0.078 0.000 2.415 138 L HA 0.081 4.421 4.340 0.001 0.000 0.269 138 L C 0.413 177.306 176.870 0.037 0.000 1.244 138 L CA -0.226 54.649 54.840 0.058 0.000 1.113 138 L CB -0.743 41.349 42.059 0.054 0.000 1.352 138 L HN 0.352 nan 8.230 nan 0.000 0.433 139 R N 1.419 121.938 120.500 0.031 0.000 2.295 139 R HA 0.641 4.982 4.340 0.001 0.000 0.324 139 R C -0.811 175.479 176.300 -0.016 0.000 0.968 139 R CA -0.473 55.631 56.100 0.006 0.000 0.837 139 R CB 1.513 31.816 30.300 0.005 0.000 1.133 139 R HN 0.270 nan 8.270 nan 0.000 0.450 140 T N 3.229 117.760 114.554 -0.037 0.000 3.105 140 T HA 0.351 4.702 4.350 0.001 0.000 0.321 140 T C -1.932 172.699 174.700 -0.115 0.000 1.135 140 T CA -1.043 61.006 62.100 -0.085 0.000 1.053 140 T CB 1.528 70.371 68.868 -0.042 0.000 1.133 140 T HN 0.553 nan 8.240 nan 0.000 0.463 141 P HA 0.061 nan 4.420 nan 0.000 0.230 141 P C -0.131 177.049 177.300 -0.200 0.000 1.158 141 P CA 0.378 63.336 63.100 -0.236 0.000 0.769 141 P CB -0.050 31.444 31.700 -0.344 0.000 0.807 142 Y N 1.700 121.949 120.300 -0.086 0.000 2.304 142 Y HA 0.276 4.826 4.550 0.000 0.000 0.327 142 Y C -1.587 174.276 175.900 -0.061 0.000 1.209 142 Y CA -3.186 54.858 58.100 -0.093 0.000 1.299 142 Y CB -0.377 37.987 38.460 -0.159 0.000 1.249 142 Y HN -0.085 nan 8.280 nan 0.000 0.519 143 P HA 0.209 nan 4.420 nan 0.000 0.232 143 P C -0.709 176.641 177.300 0.085 0.000 1.814 143 P CA -0.087 63.063 63.100 0.083 0.000 1.085 143 P CB -0.610 31.130 31.700 0.066 0.000 1.901 144 I N -1.703 118.916 120.570 0.081 0.000 2.676 144 I HA 0.569 4.739 4.170 0.001 0.000 0.309 144 I C -0.082 176.092 176.117 0.094 0.000 0.990 144 I CA -0.619 60.742 61.300 0.102 0.000 1.168 144 I CB 1.492 39.542 38.000 0.084 0.000 1.343 144 I HN -0.165 nan 8.210 nan 0.000 0.482 145 T N 2.991 117.615 114.554 0.116 0.000 2.897 145 T HA 0.294 4.644 4.350 0.001 0.000 0.294 145 T C -0.004 174.758 174.700 0.104 0.000 1.004 145 T CA -0.023 62.140 62.100 0.104 0.000 1.106 145 T CB 0.819 69.760 68.868 0.123 0.000 0.949 145 T HN 0.723 nan 8.240 nan 0.000 0.520 146 T N 2.358 116.962 114.554 0.084 0.000 2.829 146 T HA 0.576 4.927 4.350 0.001 0.000 0.280 146 T C -0.750 173.996 174.700 0.077 0.000 0.999 146 T CA -0.561 61.586 62.100 0.079 0.000 0.983 146 T CB 1.336 70.243 68.868 0.064 0.000 0.968 146 T HN 0.502 nan 8.240 nan 0.000 0.446 147 V N 2.949 122.912 119.914 0.083 0.000 2.555 147 V HA 0.622 4.742 4.120 0.001 0.000 0.302 147 V C -0.255 175.887 176.094 0.079 0.000 1.038 147 V CA -0.834 61.513 62.300 0.078 0.000 0.887 147 V CB 1.776 33.648 31.823 0.081 0.000 0.991 147 V HN 0.924 nan 8.190 nan 0.000 0.434 148 E N 5.519 125.761 120.200 0.070 0.000 2.223 148 E HA 0.489 4.840 4.350 0.001 0.000 0.282 148 E C -0.594 176.050 176.600 0.074 0.000 1.046 148 E CA -0.379 56.060 56.400 0.066 0.000 0.857 148 E CB 1.007 30.739 29.700 0.052 0.000 1.055 148 E HN 0.810 nan 8.360 nan 0.000 0.409 149 I N 1.391 122.010 120.570 0.082 0.000 3.042 149 I HA 0.569 4.739 4.170 0.001 0.000 0.310 149 I C -2.544 173.621 176.117 0.080 0.000 1.117 149 I CA -3.008 58.347 61.300 0.091 0.000 1.003 149 I CB 1.997 40.069 38.000 0.120 0.000 1.228 149 I HN 0.250 nan 8.210 nan 0.000 0.443 150 P HA 0.253 nan 4.420 nan 0.000 0.271 150 P C -0.992 176.359 177.300 0.085 0.000 1.380 150 P CA -0.036 63.095 63.100 0.051 0.000 0.992 150 P CB 0.121 31.832 31.700 0.019 0.000 1.230 151 E N 2.385 122.645 120.200 0.099 0.000 2.452 151 E HA 0.103 4.454 4.350 0.001 0.000 0.261 151 E C -0.682 176.045 176.600 0.212 0.000 0.987 151 E CA 0.373 56.865 56.400 0.154 0.000 0.926 151 E CB 0.410 30.189 29.700 0.131 0.000 0.934 151 E HN 0.440 nan 8.360 nan 0.000 0.452 152 F N 1.246 121.239 119.950 0.071 0.000 2.499 152 F HA 0.427 4.955 4.527 0.003 0.000 0.333 152 F C 0.305 176.134 175.800 0.048 0.000 1.138 152 F CA -0.991 57.044 58.000 0.058 0.000 0.945 152 F CB 1.122 40.167 39.000 0.076 0.000 1.181 152 F HN 0.552 nan 8.300 nan 0.000 0.435 153 A N 5.545 128.595 122.820 0.384 0.000 2.268 153 A HA 0.142 4.462 4.320 0.001 0.000 0.221 153 A C 0.287 177.828 177.584 -0.072 0.000 1.287 153 A CA 0.099 52.218 52.037 0.136 0.000 0.902 153 A CB -0.777 18.305 19.000 0.135 0.000 0.877 153 A HN 0.472 nan 8.150 nan 0.000 0.487 154 V N 1.531 121.192 119.914 -0.421 0.000 2.655 154 V HA 0.436 4.557 4.120 0.001 0.000 0.300 154 V C 0.395 176.117 176.094 -0.621 0.000 1.044 154 V CA 0.695 62.577 62.300 -0.697 0.000 1.095 154 V CB 1.143 32.186 31.823 -1.300 0.000 0.952 154 V HN 0.759 nan 8.190 nan 0.000 0.485 155 S N 3.676 119.091 115.700 -0.476 0.000 2.627 155 S HA 0.455 4.926 4.470 0.001 0.000 0.283 155 S C 0.569 175.080 174.600 -0.148 0.000 1.127 155 S CA -0.014 58.030 58.200 -0.262 0.000 0.863 155 S CB 1.782 64.949 63.200 -0.055 0.000 1.121 155 S HN 0.658 nan 8.310 nan 0.000 0.479 156 S N 1.206 116.967 115.700 0.101 0.000 2.387 156 S HA -0.072 4.398 4.470 0.001 0.000 0.226 156 S C 2.152 176.732 174.600 -0.034 0.000 1.026 156 S CA 1.430 59.701 58.200 0.119 0.000 0.972 156 S CB -0.568 62.734 63.200 0.170 0.000 0.814 156 S HN 0.939 nan 8.310 nan 0.000 0.477 157 S N 2.163 117.845 115.700 -0.029 0.000 2.387 157 S HA -0.001 4.470 4.470 0.001 0.000 0.226 157 S C 1.927 176.489 174.600 -0.065 0.000 1.026 157 S CA 0.867 59.032 58.200 -0.057 0.000 0.972 157 S CB -0.679 62.505 63.200 -0.026 0.000 0.814 157 S HN 0.497 nan 8.310 nan 0.000 0.477 158 L N 0.891 122.079 121.223 -0.059 0.000 2.042 158 L HA 0.015 4.355 4.340 0.001 0.000 0.210 158 L C 2.358 179.183 176.870 -0.076 0.000 1.076 158 L CA 1.545 56.347 54.840 -0.064 0.000 0.749 158 L CB -0.423 41.592 42.059 -0.073 0.000 0.893 158 L HN 0.320 nan 8.230 nan 0.000 0.432 159 L N -0.502 120.672 121.223 -0.082 0.000 2.046 159 L HA -0.170 4.170 4.340 0.001 0.000 0.208 159 L C 2.906 179.784 176.870 0.013 0.000 1.077 159 L CA 1.297 56.113 54.840 -0.041 0.000 0.747 159 L CB -0.545 41.543 42.059 0.050 0.000 0.896 159 L HN 0.242 nan 8.230 nan 0.000 0.432 160 R N -0.060 120.341 120.500 -0.165 0.000 2.082 160 R HA -0.247 4.094 4.340 0.001 0.000 0.234 160 R C 2.290 178.592 176.300 0.003 0.000 1.136 160 R CA 2.049 57.993 56.100 -0.259 0.000 0.935 160 R CB -0.411 29.676 30.300 -0.354 0.000 0.842 160 R HN 0.401 nan 8.270 nan 0.000 0.430 161 E N 0.612 120.799 120.200 -0.021 0.000 2.058 161 E HA -0.249 4.101 4.350 0.001 0.000 0.194 161 E C 2.088 178.696 176.600 0.015 0.000 0.997 161 E CA 1.404 57.807 56.400 0.006 0.000 0.801 161 E CB 0.075 29.767 29.700 -0.013 0.000 0.746 161 E HN 0.214 nan 8.360 nan 0.000 0.450 162 R N -0.964 119.521 120.500 -0.026 0.000 2.075 162 R HA -0.113 4.227 4.340 0.001 0.000 0.232 162 R C 2.305 178.559 176.300 -0.077 0.000 1.126 162 R CA 1.644 57.695 56.100 -0.081 0.000 0.963 162 R CB -0.331 29.872 30.300 -0.162 0.000 0.858 162 R HN 0.318 nan 8.270 nan 0.000 0.435 163 Y N 0.713 121.040 120.300 0.045 0.000 2.165 163 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 163 Y C 2.470 178.418 175.900 0.080 0.000 1.155 163 Y CA 1.617 59.771 58.100 0.089 0.000 1.164 163 Y CB -0.057 38.516 38.460 0.188 0.000 0.978 163 Y HN 0.033 nan 8.280 nan 0.000 0.513 164 K N 0.745 121.280 120.400 0.225 0.000 2.097 164 K HA -0.179 4.141 4.320 0.001 0.000 0.206 164 K C 1.200 177.853 176.600 0.089 0.000 1.049 164 K CA 1.725 58.100 56.287 0.146 0.000 0.933 164 K CB -0.085 32.486 32.500 0.119 0.000 0.717 164 K HN 0.360 nan 8.250 nan 0.000 0.442 165 E N 0.574 120.810 120.200 0.060 0.000 2.476 165 E HA -0.019 4.331 4.350 0.001 0.000 0.191 165 E C -0.554 176.060 176.600 0.024 0.000 1.064 165 E CA 0.093 56.513 56.400 0.032 0.000 0.866 165 E CB 0.291 29.999 29.700 0.013 0.000 0.952 165 E HN 0.244 nan 8.360 nan 0.000 0.492 166 K N 0.791 121.214 120.400 0.039 0.000 3.069 166 K HA -0.216 4.104 4.320 0.001 0.000 0.267 166 K C -0.320 176.269 176.600 -0.018 0.000 1.082 166 K CA 0.690 56.993 56.287 0.027 0.000 0.782 166 K CB -1.364 31.155 32.500 0.033 0.000 1.230 166 K HN 0.048 nan 8.250 nan 0.000 0.488 167 K N 0.634 121.000 120.400 -0.057 0.000 2.098 167 K HA 0.223 4.543 4.320 0.001 0.000 0.257 167 K C 0.544 177.062 176.600 -0.136 0.000 0.999 167 K CA -0.434 55.808 56.287 -0.076 0.000 0.924 167 K CB 1.056 33.516 32.500 -0.067 0.000 1.028 167 K HN 0.082 nan 8.250 nan 0.000 0.466 168 T N -0.140 114.355 114.554 -0.099 0.000 2.940 168 T HA 0.014 4.365 4.350 0.001 0.000 0.309 168 T C 0.182 174.788 174.700 -0.156 0.000 1.056 168 T CA -0.211 61.823 62.100 -0.109 0.000 1.137 168 T CB 0.013 68.848 68.868 -0.055 0.000 0.976 168 T HN 0.625 nan 8.240 nan 0.000 0.547 169 C N 4.840 124.030 119.300 -0.184 0.000 3.240 169 C HA 0.405 4.865 4.460 0.001 0.000 0.271 169 C C 0.760 175.709 174.990 -0.068 0.000 1.534 169 C CA -0.729 58.190 59.018 -0.165 0.000 1.796 169 C CB -1.202 26.340 27.740 -0.330 0.000 2.892 169 C HN 0.879 nan 8.230 nan 0.000 0.566 170 K N 0.855 121.180 120.400 -0.125 0.000 2.484 170 K HA 0.072 4.392 4.320 0.001 0.000 0.280 170 K C 0.103 176.580 176.600 -0.204 0.000 1.013 170 K CA 0.746 56.849 56.287 -0.307 0.000 1.029 170 K CB 0.144 32.330 32.500 -0.523 0.000 0.902 170 K HN 0.471 nan 8.250 nan 0.000 0.481 171 Y N 0.318 120.758 120.300 0.233 0.000 4.936 171 Y HA -0.300 4.247 4.550 -0.004 0.000 0.260 171 Y C 0.585 176.810 175.900 0.541 0.000 0.928 171 Y CA 0.716 59.010 58.100 0.322 0.000 1.869 171 Y CB -1.988 36.584 38.460 0.185 0.000 1.344 171 Y HN 0.574 nan 8.280 nan 0.000 0.521 172 L N -0.421 121.091 121.223 0.482 0.000 2.470 172 L HA 0.297 4.637 4.340 0.001 0.000 0.219 172 L C 0.764 177.754 176.870 0.200 0.000 1.071 172 L CA 0.756 55.799 54.840 0.337 0.000 0.850 172 L CB 0.377 42.488 42.059 0.087 0.000 1.040 172 L HN 0.258 nan 8.230 nan 0.000 0.475 173 L N -4.868 116.363 121.223 0.014 0.000 2.540 173 L HA 0.664 5.004 4.340 0.001 0.000 0.256 173 L C -2.983 173.555 176.870 -0.553 0.000 1.001 173 L CA -2.023 52.557 54.840 -0.434 0.000 0.843 173 L CB 1.428 43.449 42.059 -0.062 0.000 1.436 173 L HN -0.330 nan 8.230 nan 0.000 0.410 174 P HA 0.123 nan 4.420 nan 0.000 0.268 174 P C -0.011 177.269 177.300 -0.034 0.000 1.208 174 P CA -0.031 62.919 63.100 -0.250 0.000 0.777 174 P CB 0.603 32.207 31.700 -0.160 0.000 0.875 175 E N 1.449 121.687 120.200 0.063 0.000 2.077 175 E HA -0.224 4.126 4.350 0.001 0.000 0.193 175 E C 1.515 178.147 176.600 0.053 0.000 0.989 175 E CA 1.435 57.877 56.400 0.069 0.000 0.800 175 E CB -0.140 29.608 29.700 0.080 0.000 0.746 175 E HN 0.442 nan 8.360 nan 0.000 0.452 176 K N 0.372 120.794 120.400 0.037 0.000 2.103 176 K HA -0.136 4.184 4.320 0.001 0.000 0.207 176 K C 2.096 178.718 176.600 0.037 0.000 1.048 176 K CA 1.042 57.346 56.287 0.030 0.000 0.930 176 K CB -0.043 32.460 32.500 0.005 0.000 0.716 176 K HN -0.042 nan 8.250 nan 0.000 0.444 177 V N 1.299 121.220 119.914 0.011 0.000 2.358 177 V HA -0.253 3.868 4.120 0.001 0.000 0.246 177 V C 2.161 178.308 176.094 0.087 0.000 1.047 177 V CA 1.606 63.917 62.300 0.019 0.000 1.035 177 V CB -0.476 31.335 31.823 -0.020 0.000 0.658 177 V HN 0.352 nan 8.190 nan 0.000 0.452 178 Q N -0.284 119.574 119.800 0.098 0.000 2.061 178 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 178 Q C 2.403 178.458 176.000 0.093 0.000 0.984 178 Q CA 2.020 57.911 55.803 0.147 0.000 0.846 178 Q CB -0.440 28.399 28.738 0.167 0.000 0.902 178 Q HN 0.540 nan 8.270 nan 0.000 0.421 179 V N 0.325 120.287 119.914 0.081 0.000 2.282 179 V HA -0.318 3.802 4.120 0.001 0.000 0.249 179 V C 1.969 178.089 176.094 0.044 0.000 1.057 179 V CA 2.194 64.528 62.300 0.056 0.000 1.032 179 V CB -0.770 31.085 31.823 0.053 0.000 0.645 179 V HN 0.393 nan 8.190 nan 0.000 0.447 180 Y N 0.359 120.624 120.300 -0.058 0.000 2.128 180 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 180 Y C 2.302 178.116 175.900 -0.143 0.000 1.154 180 Y CA 2.006 60.054 58.100 -0.088 0.000 1.149 180 Y CB -0.214 38.196 38.460 -0.082 0.000 0.976 180 Y HN 0.166 nan 8.280 nan 0.000 0.505 181 I N 0.204 120.771 120.570 -0.006 0.000 2.163 181 I HA -0.329 3.841 4.170 0.001 0.000 0.243 181 I C 2.295 178.229 176.117 -0.305 0.000 1.085 181 I CA 1.976 63.122 61.300 -0.257 0.000 1.347 181 I CB -0.434 37.278 38.000 -0.481 0.000 1.044 181 I HN 0.303 nan 8.210 nan 0.000 0.408 182 E N 0.343 120.430 120.200 -0.188 0.000 2.072 182 E HA -0.254 4.096 4.350 0.001 0.000 0.191 182 E C 2.258 178.789 176.600 -0.115 0.000 0.985 182 E CA 1.115 57.458 56.400 -0.095 0.000 0.801 182 E CB -0.118 29.591 29.700 0.016 0.000 0.750 182 E HN 0.420 nan 8.360 nan 0.000 0.452 183 R N 0.791 121.204 120.500 -0.146 0.000 2.115 183 R HA -0.043 4.298 4.340 0.001 0.000 0.226 183 R C 0.934 177.109 176.300 -0.208 0.000 1.100 183 R CA 1.756 57.766 56.100 -0.152 0.000 0.980 183 R CB -0.114 30.105 30.300 -0.135 0.000 0.875 183 R HN 0.069 nan 8.270 nan 0.000 0.445 184 N N -0.368 118.142 118.700 -0.317 0.000 2.280 184 N HA 0.145 4.885 4.740 0.001 0.000 0.192 184 N C 0.104 175.461 175.510 -0.256 0.000 1.109 184 N CA 0.460 53.312 53.050 -0.330 0.000 0.855 184 N CB 1.218 39.389 38.487 -0.526 0.000 0.974 184 N HN 0.439 nan 8.380 nan 0.000 0.482 185 G N 1.151 109.820 108.800 -0.218 0.000 2.305 185 G HA2 -0.287 3.673 3.960 0.001 0.000 0.287 185 G HA3 -0.287 3.673 3.960 0.001 0.000 0.287 185 G C -0.061 174.720 174.900 -0.198 0.000 1.036 185 G CA -0.085 44.920 45.100 -0.158 0.000 0.887 185 G HN 0.144 nan 8.290 nan 0.000 0.505 186 L N -1.441 119.584 121.223 -0.331 0.000 2.499 186 L HA 0.378 4.719 4.340 0.001 0.000 0.281 186 L C 1.719 178.365 176.870 -0.374 0.000 1.234 186 L CA 1.053 55.586 54.840 -0.512 0.000 0.839 186 L CB -0.137 41.397 42.059 -0.875 0.000 1.104 186 L HN 0.496 nan 8.230 nan 0.000 0.500 187 Y N -1.449 118.835 120.300 -0.027 0.000 4.899 187 Y HA -0.299 4.251 4.550 -0.000 0.000 0.241 187 Y C 0.838 176.762 175.900 0.041 0.000 0.976 187 Y CA 0.800 58.913 58.100 0.021 0.000 1.952 187 Y CB -2.442 36.054 38.460 0.061 0.000 1.496 187 Y HN 0.690 nan 8.280 nan 0.000 0.545 188 E N 1.193 121.459 120.200 0.110 0.000 2.259 188 E HA 0.481 4.832 4.350 0.001 0.000 0.281 188 E C 0.650 177.286 176.600 0.060 0.000 1.037 188 E CA 0.235 56.691 56.400 0.092 0.000 0.854 188 E CB 1.789 31.527 29.700 0.064 0.000 1.051 188 E HN 0.232 nan 8.360 nan 0.000 0.409 189 S N 0.000 115.739 115.700 0.065 0.000 2.498 189 S HA 0.000 4.470 4.470 0.001 0.000 0.327 189 S CA 0.000 58.229 58.200 0.048 0.000 1.107 189 S CB 0.000 63.217 63.200 0.029 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517