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 3ldy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQCPRCQRN LAADEFYAGS SKMCKGCMTW QNLSYNANKE GHANTFTKAT DATA SEQUENCE FLAWYGLSAQ RHCGYCGISE AGFTSLHRTN PRGYHIQCLG VDRSDSFEGY DATA SEQUENCE SPQNARLACF ICNRIKSNIF SASEMDVLGE AISKAWHGRG IA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 T N -0.293 114.322 114.554 0.103 0.000 2.812 2 T HA 0.702 5.052 4.350 0.001 0.000 0.294 2 T C -0.967 173.804 174.700 0.118 0.000 1.159 2 T CA -0.682 61.438 62.100 0.033 0.000 1.008 2 T CB 2.776 71.580 68.868 -0.106 0.000 1.289 2 T HN 0.900 nan 8.240 nan 0.000 0.514 3 Q N -0.110 119.719 119.800 0.048 0.000 2.271 3 Q HA 0.485 4.825 4.340 0.001 0.000 0.258 3 Q C -0.651 175.446 176.000 0.163 0.000 0.936 3 Q CA -0.916 54.958 55.803 0.117 0.000 0.909 3 Q CB 1.247 30.019 28.738 0.056 0.000 1.253 3 Q HN 0.920 nan 8.270 nan 0.000 0.440 4 C N 6.882 126.371 119.300 0.314 0.000 2.576 4 C HA 0.367 4.828 4.460 0.001 0.000 0.401 4 C C -1.132 173.957 174.990 0.164 0.000 1.314 4 C CA -1.735 57.492 59.018 0.349 0.000 1.855 4 C CB 0.184 28.128 27.740 0.341 0.000 2.537 4 C HN 0.768 nan 8.230 nan 0.000 0.578 5 P HA -0.088 nan 4.420 nan 0.000 0.234 5 P C 1.097 178.440 177.300 0.073 0.000 1.167 5 P CA 1.110 64.252 63.100 0.070 0.000 0.763 5 P CB 0.173 31.901 31.700 0.048 0.000 0.835 6 R N 0.688 121.246 120.500 0.096 0.000 2.064 6 R HA 0.025 4.365 4.340 0.001 0.000 0.210 6 R C 2.275 178.616 176.300 0.068 0.000 1.221 6 R CA 1.562 57.712 56.100 0.083 0.000 1.055 6 R CB -1.196 29.163 30.300 0.099 0.000 0.946 6 R HN 0.207 nan 8.270 nan 0.000 0.459 7 C N 0.315 119.656 119.300 0.070 0.000 2.562 7 C HA 0.344 4.805 4.460 0.001 0.000 0.266 7 C C 0.900 175.914 174.990 0.040 0.000 1.382 7 C CA -0.063 58.980 59.018 0.041 0.000 1.742 7 C CB -0.578 27.177 27.740 0.024 0.000 1.812 7 C HN 0.702 nan 8.230 nan 0.000 0.559 8 Q N -0.389 119.447 119.800 0.061 0.000 2.439 8 Q HA -0.225 4.115 4.340 0.001 0.000 0.247 8 Q C 0.187 176.221 176.000 0.056 0.000 0.899 8 Q CA 1.046 56.884 55.803 0.058 0.000 1.201 8 Q CB -1.145 27.616 28.738 0.039 0.000 1.608 8 Q HN 0.791 nan 8.270 nan 0.000 0.563 9 R N 0.309 120.843 120.500 0.057 0.000 2.641 9 R HA 0.232 4.573 4.340 0.001 0.000 0.269 9 R C -0.228 176.119 176.300 0.078 0.000 1.074 9 R CA -0.232 55.893 56.100 0.043 0.000 1.133 9 R CB 0.344 30.650 30.300 0.010 0.000 1.029 9 R HN 0.114 nan 8.270 nan 0.000 0.488 10 N N 1.753 120.488 118.700 0.057 0.000 2.420 10 N HA 0.236 4.976 4.740 0.001 0.000 0.249 10 N C -1.220 174.332 175.510 0.069 0.000 1.033 10 N CA -0.043 53.052 53.050 0.075 0.000 0.944 10 N CB 0.565 39.081 38.487 0.048 0.000 1.113 10 N HN 0.230 nan 8.380 nan 0.000 0.502 11 L N 1.472 122.778 121.223 0.138 0.000 2.371 11 L HA 0.718 5.058 4.340 0.001 0.000 0.262 11 L C 0.076 177.041 176.870 0.159 0.000 1.006 11 L CA -1.282 53.609 54.840 0.085 0.000 0.818 11 L CB 1.799 43.812 42.059 -0.076 0.000 1.354 11 L HN 0.401 nan 8.230 nan 0.000 0.415 12 A N 0.988 123.844 122.820 0.060 0.000 2.425 12 A HA 0.507 4.827 4.320 0.001 0.000 0.242 12 A C 1.263 178.942 177.584 0.158 0.000 1.077 12 A CA 0.458 52.542 52.037 0.078 0.000 0.781 12 A CB 0.594 19.602 19.000 0.012 0.000 1.020 12 A HN 0.983 nan 8.150 nan 0.000 0.494 13 A N 1.042 123.960 122.820 0.163 0.000 1.997 13 A HA -0.225 4.095 4.320 0.001 0.000 0.221 13 A C 1.497 179.162 177.584 0.135 0.000 1.172 13 A CA 2.273 54.430 52.037 0.200 0.000 0.645 13 A CB -0.716 18.342 19.000 0.096 0.000 0.813 13 A HN 0.947 nan 8.150 nan 0.000 0.454 14 D N -1.010 119.406 120.400 0.027 0.000 2.363 14 D HA -0.062 4.578 4.640 0.001 0.000 0.226 14 D C 1.110 177.324 176.300 -0.143 0.000 1.020 14 D CA 0.763 54.734 54.000 -0.048 0.000 0.892 14 D CB -0.237 40.526 40.800 -0.060 0.000 0.900 14 D HN 0.320 nan 8.370 nan 0.000 0.531 15 E N -0.762 119.310 120.200 -0.213 0.000 2.474 15 E HA 0.180 4.530 4.350 0.001 0.000 0.194 15 E C -0.286 175.913 176.600 -0.669 0.000 1.041 15 E CA -0.146 55.990 56.400 -0.439 0.000 0.874 15 E CB 0.048 29.409 29.700 -0.565 0.000 0.914 15 E HN 0.326 nan 8.360 nan 0.000 0.498 16 F N -0.828 119.027 119.950 -0.159 0.000 2.497 16 F HA 0.356 4.884 4.527 0.001 0.000 0.331 16 F C 0.528 176.189 175.800 -0.232 0.000 1.060 16 F CA -1.100 56.803 58.000 -0.162 0.000 0.989 16 F CB 0.708 39.683 39.000 -0.042 0.000 1.245 16 F HN -0.199 nan 8.300 nan 0.000 0.486 17 Y N -0.231 120.188 120.300 0.199 0.000 2.326 17 Y HA 0.420 4.970 4.550 0.000 0.000 0.324 17 Y C 0.994 176.937 175.900 0.072 0.000 1.291 17 Y CA -0.253 57.898 58.100 0.084 0.000 1.348 17 Y CB 1.007 39.495 38.460 0.047 0.000 1.294 17 Y HN 0.630 nan 8.280 nan 0.000 0.525 18 A N 0.948 123.904 122.820 0.227 0.000 2.095 18 A HA 0.251 4.571 4.320 0.001 0.000 0.212 18 A C 1.359 179.007 177.584 0.106 0.000 1.162 18 A CA 0.861 52.983 52.037 0.141 0.000 0.753 18 A CB -0.835 18.248 19.000 0.138 0.000 0.840 18 A HN 0.858 nan 8.150 nan 0.000 0.468 19 G N -0.688 108.168 108.800 0.094 0.000 2.582 19 G HA2 0.307 4.268 3.960 0.001 0.000 0.232 19 G HA3 0.307 4.268 3.960 0.001 0.000 0.232 19 G C 1.140 176.038 174.900 -0.004 0.000 1.458 19 G CA 0.632 45.740 45.100 0.014 0.000 1.062 19 G HN 0.643 nan 8.290 nan 0.000 0.566 20 S N -1.033 114.629 115.700 -0.064 0.000 2.603 20 S HA 0.082 4.552 4.470 0.001 0.000 0.220 20 S C 1.231 175.799 174.600 -0.055 0.000 0.967 20 S CA 0.595 58.760 58.200 -0.058 0.000 0.920 20 S CB -0.622 62.530 63.200 -0.079 0.000 0.773 20 S HN 0.922 nan 8.310 nan 0.000 0.529 21 S N 0.827 116.489 115.700 -0.064 0.000 2.549 21 S HA 0.376 4.846 4.470 0.001 0.000 0.279 21 S C 0.492 175.143 174.600 0.085 0.000 1.321 21 S CA -0.751 57.432 58.200 -0.028 0.000 1.054 21 S CB 1.205 64.332 63.200 -0.123 0.000 0.899 21 S HN 0.410 nan 8.310 nan 0.000 0.497 22 K N 1.138 121.584 120.400 0.077 0.000 2.308 22 K HA 0.144 4.464 4.320 0.001 0.000 0.197 22 K C 0.963 177.686 176.600 0.205 0.000 1.049 22 K CA 0.291 56.628 56.287 0.085 0.000 0.991 22 K CB -0.008 32.504 32.500 0.020 0.000 0.836 22 K HN 0.861 nan 8.250 nan 0.000 0.500 23 M N 0.972 120.711 119.600 0.232 0.000 2.240 23 M HA 0.172 4.653 4.480 0.001 0.000 0.333 23 M C 0.575 177.112 176.300 0.395 0.000 1.110 23 M CA -0.693 54.780 55.300 0.290 0.000 1.173 23 M CB 0.430 33.140 32.600 0.184 0.000 1.458 23 M HN 0.040 nan 8.290 nan 0.000 0.458 24 C N 2.273 121.721 119.300 0.247 0.000 2.639 24 C HA 0.286 4.746 4.460 0.001 0.000 0.360 24 C C 1.482 176.436 174.990 -0.060 0.000 1.351 24 C CA -0.455 58.468 59.018 -0.157 0.000 2.408 24 C CB 0.122 27.564 27.740 -0.496 0.000 2.517 24 C HN 1.112 nan 8.230 nan 0.000 0.696 25 K N 1.358 121.597 120.400 -0.269 0.000 2.097 25 K HA -0.008 4.313 4.320 0.001 0.000 0.206 25 K C 2.245 178.871 176.600 0.044 0.000 1.049 25 K CA 1.880 58.071 56.287 -0.160 0.000 0.933 25 K CB -0.555 31.814 32.500 -0.219 0.000 0.717 25 K HN 0.941 nan 8.250 nan 0.000 0.442 26 G N 1.051 109.884 108.800 0.054 0.000 2.421 26 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 26 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 26 G C 1.643 176.635 174.900 0.154 0.000 1.171 26 G CA 0.967 46.111 45.100 0.072 0.000 0.775 26 G HN 0.314 nan 8.290 nan 0.000 0.543 27 C N -0.107 119.266 119.300 0.122 0.000 2.413 27 C HA -0.041 4.419 4.460 0.001 0.000 0.276 27 C C 2.790 177.874 174.990 0.157 0.000 1.236 27 C CA 1.395 60.511 59.018 0.164 0.000 1.735 27 C CB -0.677 27.144 27.740 0.134 0.000 2.031 27 C HN 0.532 nan 8.230 nan 0.000 0.474 28 M N 0.947 120.637 119.600 0.150 0.000 2.117 28 M HA -0.125 4.355 4.480 0.001 0.000 0.262 28 M C 2.039 178.351 176.300 0.019 0.000 1.065 28 M CA 2.020 57.391 55.300 0.118 0.000 1.114 28 M CB -0.951 31.816 32.600 0.278 0.000 1.361 28 M HN 0.334 nan 8.290 nan 0.000 0.408 29 T N -0.340 114.217 114.554 0.004 0.000 2.821 29 T HA -0.183 4.167 4.350 0.001 0.000 0.267 29 T C 1.475 175.979 174.700 -0.327 0.000 1.046 29 T CA 1.490 63.507 62.100 -0.138 0.000 1.139 29 T CB -0.599 68.132 68.868 -0.228 0.000 0.871 29 T HN 0.663 nan 8.240 nan 0.000 0.454 30 W N 2.191 123.218 121.300 -0.455 0.000 2.355 30 W HA -0.200 4.460 4.660 0.000 0.000 0.309 30 W C 2.285 178.580 176.519 -0.373 0.000 1.206 30 W CA 1.593 58.563 57.345 -0.624 0.000 1.284 30 W CB -0.353 28.891 29.460 -0.360 0.000 1.145 30 W HN 0.335 nan 8.180 nan 0.000 0.502 31 Q N 0.671 120.303 119.800 -0.280 0.000 2.061 31 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 31 Q C 1.937 177.753 176.000 -0.306 0.000 0.984 31 Q CA 2.013 57.638 55.803 -0.297 0.000 0.846 31 Q CB -0.618 28.053 28.738 -0.111 0.000 0.902 31 Q HN 0.138 nan 8.270 nan 0.000 0.421 32 N N 0.872 119.422 118.700 -0.251 0.000 2.069 32 N HA -0.199 4.541 4.740 0.001 0.000 0.191 32 N C 1.906 177.249 175.510 -0.277 0.000 1.031 32 N CA 1.369 54.302 53.050 -0.195 0.000 0.852 32 N CB -0.438 37.957 38.487 -0.152 0.000 1.018 32 N HN 0.346 nan 8.380 nan 0.000 0.423 33 L N 1.063 121.968 121.223 -0.531 0.000 2.012 33 L HA -0.218 4.122 4.340 0.001 0.000 0.210 33 L C 2.496 178.942 176.870 -0.706 0.000 1.073 33 L CA 1.766 56.133 54.840 -0.788 0.000 0.748 33 L CB -0.430 40.948 42.059 -1.135 0.000 0.891 33 L HN 0.247 nan 8.230 nan 0.000 0.431 34 S N -1.422 113.804 115.700 -0.789 0.000 2.368 34 S HA -0.294 4.176 4.470 0.001 0.000 0.224 34 S C 2.053 176.485 174.600 -0.280 0.000 1.029 34 S CA 1.159 58.998 58.200 -0.603 0.000 0.988 34 S CB -1.049 61.704 63.200 -0.745 0.000 0.838 34 S HN 0.615 nan 8.310 nan 0.000 0.462 35 Y N 3.017 123.130 120.300 -0.311 0.000 2.145 35 Y HA -0.055 4.495 4.550 0.001 0.000 0.286 35 Y C 2.005 177.831 175.900 -0.123 0.000 1.145 35 Y CA 1.889 59.880 58.100 -0.183 0.000 1.148 35 Y CB -0.863 37.504 38.460 -0.156 0.000 0.981 35 Y HN 0.371 nan 8.280 nan 0.000 0.507 36 N N 0.004 118.672 118.700 -0.052 0.000 2.120 36 N HA -0.193 4.547 4.740 0.001 0.000 0.188 36 N C 2.021 177.528 175.510 -0.005 0.000 1.024 36 N CA 0.893 53.927 53.050 -0.027 0.000 0.852 36 N CB -0.343 38.206 38.487 0.105 0.000 1.003 36 N HN 0.456 nan 8.380 nan 0.000 0.424 37 A N 1.726 124.574 122.820 0.047 0.000 1.883 37 A HA -0.233 4.087 4.320 0.001 0.000 0.217 37 A C 2.039 179.598 177.584 -0.043 0.000 1.186 37 A CA 1.436 53.563 52.037 0.149 0.000 0.624 37 A CB -0.951 18.146 19.000 0.162 0.000 0.822 37 A HN 0.374 nan 8.150 nan 0.000 0.444 38 N N -0.126 118.495 118.700 -0.132 0.000 2.043 38 N HA -0.250 4.490 4.740 0.001 0.000 0.193 38 N C 1.927 177.303 175.510 -0.223 0.000 1.037 38 N CA 2.017 54.966 53.050 -0.169 0.000 0.851 38 N CB -0.241 38.132 38.487 -0.190 0.000 1.027 38 N HN 0.598 nan 8.380 nan 0.000 0.422 39 K N 0.513 120.717 120.400 -0.327 0.000 2.097 39 K HA -0.091 4.229 4.320 0.001 0.000 0.206 39 K C 1.142 177.600 176.600 -0.237 0.000 1.049 39 K CA 1.227 57.321 56.287 -0.321 0.000 0.933 39 K CB 0.137 32.367 32.500 -0.450 0.000 0.717 39 K HN 0.188 nan 8.250 nan 0.000 0.442 40 E N -0.635 119.407 120.200 -0.263 0.000 2.474 40 E HA 0.055 4.406 4.350 0.001 0.000 0.195 40 E C 0.627 176.916 176.600 -0.518 0.000 1.039 40 E CA 0.671 56.839 56.400 -0.387 0.000 0.881 40 E CB 0.804 30.226 29.700 -0.462 0.000 0.970 40 E HN 0.553 nan 8.360 nan 0.000 0.486 41 G N 2.683 111.284 108.800 -0.331 0.000 2.221 41 G HA2 -0.234 3.726 3.960 0.001 0.000 0.265 41 G HA3 -0.234 3.726 3.960 0.001 0.000 0.265 41 G C -0.093 174.689 174.900 -0.197 0.000 1.041 41 G CA 0.195 45.162 45.100 -0.221 0.000 0.807 41 G HN 0.275 nan 8.290 nan 0.000 0.502 42 H N -0.047 119.015 119.070 -0.013 0.000 2.487 42 H HA 0.663 5.219 4.556 0.001 0.000 0.333 42 H C 0.859 176.205 175.328 0.030 0.000 1.114 42 H CA 0.006 56.050 56.048 -0.007 0.000 1.310 42 H CB 1.473 31.215 29.762 -0.035 0.000 1.462 42 H HN 0.533 nan 8.280 nan 0.000 0.516 43 A N 2.487 125.402 122.820 0.159 0.000 2.366 43 A HA 0.173 4.494 4.320 0.001 0.000 0.249 43 A C 0.457 178.142 177.584 0.168 0.000 1.084 43 A CA -0.190 51.916 52.037 0.116 0.000 0.794 43 A CB -0.020 19.023 19.000 0.072 0.000 1.034 43 A HN 0.726 nan 8.150 nan 0.000 0.491 44 N N -0.470 118.318 118.700 0.146 0.000 2.581 44 N HA 0.230 4.970 4.740 0.001 0.000 0.279 44 N C 0.275 175.880 175.510 0.159 0.000 1.124 44 N CA 0.212 53.379 53.050 0.196 0.000 0.833 44 N CB 1.337 39.913 38.487 0.148 0.000 1.338 44 N HN 0.572 nan 8.380 nan 0.000 0.533 45 T N -0.036 114.579 114.554 0.102 0.000 3.065 45 T HA 0.263 4.614 4.350 0.001 0.000 0.252 45 T C 0.728 175.464 174.700 0.058 0.000 1.099 45 T CA 0.048 62.171 62.100 0.038 0.000 1.063 45 T CB -0.495 68.341 68.868 -0.054 0.000 0.948 45 T HN 0.265 nan 8.240 nan 0.000 0.506 46 F N 3.836 123.878 119.950 0.154 0.000 2.602 46 F HA 0.282 4.809 4.527 0.000 0.000 0.367 46 F C 1.629 177.552 175.800 0.206 0.000 1.126 46 F CA -0.071 58.038 58.000 0.183 0.000 1.321 46 F CB 0.561 39.752 39.000 0.319 0.000 1.094 46 F HN 0.151 nan 8.300 nan 0.000 0.594 47 T N -0.136 114.567 114.554 0.248 0.000 2.912 47 T HA 0.248 4.598 4.350 0.001 0.000 0.280 47 T C 1.050 175.480 174.700 -0.448 0.000 0.989 47 T CA -0.998 61.118 62.100 0.026 0.000 0.995 47 T CB 1.657 70.531 68.868 0.011 0.000 1.077 47 T HN 0.693 nan 8.240 nan 0.000 0.531 48 K N 0.281 120.183 120.400 -0.830 0.000 2.032 48 K HA -0.127 4.193 4.320 0.001 0.000 0.209 48 K C 2.439 178.723 176.600 -0.526 0.000 1.048 48 K CA 1.440 56.952 56.287 -1.291 0.000 0.927 48 K CB -0.862 31.056 32.500 -0.970 0.000 0.712 48 K HN 0.726 nan 8.250 nan 0.000 0.441 49 A N 0.772 123.430 122.820 -0.269 0.000 1.865 49 A HA -0.206 4.114 4.320 0.001 0.000 0.217 49 A C 2.248 179.811 177.584 -0.035 0.000 1.191 49 A CA 2.644 54.612 52.037 -0.116 0.000 0.623 49 A CB -1.408 17.554 19.000 -0.064 0.000 0.826 49 A HN 0.656 nan 8.150 nan 0.000 0.444 50 T N -3.122 111.452 114.554 0.032 0.000 2.788 50 T HA -0.186 4.164 4.350 0.001 0.000 0.268 50 T C 1.723 176.578 174.700 0.258 0.000 1.044 50 T CA 1.606 63.806 62.100 0.168 0.000 1.139 50 T CB -0.554 68.451 68.868 0.229 0.000 0.867 50 T HN 0.370 nan 8.240 nan 0.000 0.454 51 F N 2.158 122.109 119.950 0.003 0.000 2.102 51 F HA 0.132 4.659 4.527 0.000 0.000 0.298 51 F C 2.028 177.840 175.800 0.019 0.000 1.105 51 F CA 0.962 58.852 58.000 -0.184 0.000 1.239 51 F CB -0.483 38.215 39.000 -0.503 0.000 0.991 51 F HN 0.078 nan 8.300 nan 0.000 0.474 52 L N -0.060 121.062 121.223 -0.169 0.000 2.083 52 L HA -0.202 4.138 4.340 0.001 0.000 0.209 52 L C 2.758 179.559 176.870 -0.115 0.000 1.083 52 L CA 1.191 55.928 54.840 -0.171 0.000 0.752 52 L CB -1.231 40.780 42.059 -0.080 0.000 0.899 52 L HN 0.291 nan 8.230 nan 0.000 0.433 53 A N -0.909 121.889 122.820 -0.037 0.000 1.929 53 A HA -0.244 4.076 4.320 0.001 0.000 0.216 53 A C 1.987 179.584 177.584 0.022 0.000 1.176 53 A CA 1.080 53.115 52.037 -0.003 0.000 0.628 53 A CB -0.843 18.178 19.000 0.035 0.000 0.816 53 A HN 0.600 nan 8.150 nan 0.000 0.444 54 W N -0.824 120.405 121.300 -0.118 0.000 2.355 54 W HA -0.222 4.438 4.660 0.000 0.000 0.309 54 W C 2.030 178.437 176.519 -0.186 0.000 1.206 54 W CA 1.913 59.206 57.345 -0.086 0.000 1.284 54 W CB -0.444 29.046 29.460 0.051 0.000 1.145 54 W HN 0.440 nan 8.180 nan 0.000 0.502 55 Y N 0.610 120.693 120.300 -0.361 0.000 2.352 55 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 55 Y C 1.968 177.629 175.900 -0.399 0.000 1.136 55 Y CA 1.696 59.490 58.100 -0.509 0.000 1.227 55 Y CB -0.520 37.513 38.460 -0.711 0.000 0.991 55 Y HN 0.152 nan 8.280 nan 0.000 0.545 56 G N 0.738 109.374 108.800 -0.274 0.000 2.566 56 G HA2 -0.330 3.630 3.960 0.001 0.000 0.280 56 G HA3 -0.330 3.630 3.960 0.001 0.000 0.280 56 G C -0.794 173.946 174.900 -0.267 0.000 1.225 56 G CA 0.173 45.114 45.100 -0.266 0.000 0.966 56 G HN 0.319 nan 8.290 nan 0.000 0.560 57 L N -0.413 120.649 121.223 -0.268 0.000 2.341 57 L HA 0.567 4.907 4.340 0.001 0.000 0.267 57 L C 1.747 178.455 176.870 -0.271 0.000 1.009 57 L CA 0.012 54.710 54.840 -0.235 0.000 0.819 57 L CB 1.888 43.850 42.059 -0.162 0.000 1.323 57 L HN 0.731 nan 8.230 nan 0.000 0.425 58 S N 1.389 116.941 115.700 -0.246 0.000 2.372 58 S HA -0.232 4.238 4.470 0.001 0.000 0.227 58 S C 1.716 176.181 174.600 -0.224 0.000 1.044 58 S CA 2.063 60.115 58.200 -0.246 0.000 1.050 58 S CB -0.049 63.031 63.200 -0.199 0.000 0.901 58 S HN 0.770 nan 8.310 nan 0.000 0.447 59 A N -0.070 122.649 122.820 -0.169 0.000 2.168 59 A HA 0.059 4.379 4.320 0.001 0.000 0.215 59 A C 1.933 179.448 177.584 -0.116 0.000 1.152 59 A CA 0.953 52.909 52.037 -0.135 0.000 0.716 59 A CB -0.306 18.643 19.000 -0.085 0.000 0.794 59 A HN 0.721 nan 8.150 nan 0.000 0.465 60 Q N -0.670 119.049 119.800 -0.136 0.000 2.356 60 Q HA 0.125 4.466 4.340 0.001 0.000 0.205 60 Q C 0.074 176.035 176.000 -0.064 0.000 0.901 60 Q CA -0.137 55.623 55.803 -0.072 0.000 0.938 60 Q CB 0.419 29.091 28.738 -0.110 0.000 1.081 60 Q HN 0.486 nan 8.270 nan 0.000 0.517 61 R N 1.326 121.684 120.500 -0.235 0.000 2.298 61 R HA 0.261 4.601 4.340 0.001 0.000 0.310 61 R C -0.537 175.556 176.300 -0.345 0.000 1.068 61 R CA 0.241 56.171 56.100 -0.284 0.000 0.957 61 R CB 0.607 30.658 30.300 -0.414 0.000 1.003 61 R HN 0.175 nan 8.270 nan 0.000 0.454 62 H N 0.428 119.399 119.070 -0.165 0.000 2.894 62 H HA 0.079 4.635 4.556 0.001 0.000 0.367 62 H C -0.465 174.806 175.328 -0.096 0.000 1.144 62 H CA -0.876 55.113 56.048 -0.099 0.000 1.180 62 H CB 2.088 31.810 29.762 -0.067 0.000 1.758 62 H HN 0.603 nan 8.280 nan 0.000 0.541 63 C N 2.500 121.829 119.300 0.049 0.000 2.523 63 C HA 0.049 4.510 4.460 0.001 0.000 0.406 63 C C 1.910 176.904 174.990 0.007 0.000 1.449 63 C CA 0.626 59.664 59.018 0.033 0.000 1.588 63 C CB -1.167 26.627 27.740 0.090 0.000 2.514 63 C HN 0.983 nan 8.230 nan 0.000 0.606 64 G N 3.462 112.190 108.800 -0.119 0.000 2.848 64 G HA2 -0.003 3.957 3.960 0.001 0.000 0.208 64 G HA3 -0.003 3.957 3.960 0.001 0.000 0.208 64 G C 0.818 175.490 174.900 -0.381 0.000 1.152 64 G CA 0.575 45.524 45.100 -0.252 0.000 0.789 64 G HN 0.914 nan 8.290 nan 0.000 0.531 65 Y N -0.459 119.884 120.300 0.071 0.000 2.284 65 Y HA 0.027 4.577 4.550 0.001 0.000 0.293 65 Y C 2.892 178.825 175.900 0.055 0.000 1.140 65 Y CA 0.868 59.002 58.100 0.056 0.000 1.153 65 Y CB -0.173 38.319 38.460 0.053 0.000 1.114 65 Y HN 0.279 nan 8.280 nan 0.000 0.521 66 C N -1.254 118.195 119.300 0.250 0.000 2.780 66 C HA 0.655 5.115 4.460 0.001 0.000 0.267 66 C C 1.992 177.101 174.990 0.199 0.000 1.266 66 C CA 0.079 59.219 59.018 0.204 0.000 1.709 66 C CB -0.159 27.756 27.740 0.291 0.000 1.975 66 C HN 0.822 nan 8.230 nan 0.000 0.582 67 G N 1.294 110.201 108.800 0.177 0.000 2.184 67 G HA2 -0.291 3.669 3.960 0.001 0.000 0.264 67 G HA3 -0.291 3.669 3.960 0.001 0.000 0.264 67 G C 0.068 175.116 174.900 0.247 0.000 0.975 67 G CA 0.353 45.556 45.100 0.172 0.000 0.642 67 G HN 0.826 nan 8.290 nan 0.000 0.536 68 I N 2.620 123.330 120.570 0.233 0.000 2.710 68 I HA 0.332 4.502 4.170 0.001 0.000 0.286 68 I C 1.407 177.554 176.117 0.050 0.000 1.181 68 I CA 0.426 61.807 61.300 0.135 0.000 1.430 68 I CB 0.591 38.599 38.000 0.012 0.000 1.367 68 I HN 0.484 nan 8.210 nan 0.000 0.577 69 S N 4.503 120.174 115.700 -0.048 0.000 2.593 69 S HA 0.046 4.516 4.470 0.001 0.000 0.269 69 S C 0.994 175.460 174.600 -0.224 0.000 1.334 69 S CA -0.260 57.702 58.200 -0.396 0.000 1.015 69 S CB 1.402 64.399 63.200 -0.339 0.000 0.912 69 S HN 0.824 nan 8.310 nan 0.000 0.541 70 E N 1.397 121.430 120.200 -0.278 0.000 2.118 70 E HA -0.173 4.178 4.350 0.001 0.000 0.195 70 E C 2.076 178.635 176.600 -0.068 0.000 0.992 70 E CA 1.315 57.634 56.400 -0.134 0.000 0.804 70 E CB -0.601 28.991 29.700 -0.180 0.000 0.741 70 E HN 0.841 nan 8.360 nan 0.000 0.458 71 A N 0.502 123.255 122.820 -0.111 0.000 1.898 71 A HA -0.041 4.280 4.320 0.001 0.000 0.216 71 A C 2.416 179.951 177.584 -0.081 0.000 1.181 71 A CA 1.501 53.490 52.037 -0.079 0.000 0.620 71 A CB -1.130 17.825 19.000 -0.075 0.000 0.819 71 A HN 0.449 nan 8.150 nan 0.000 0.442 72 G N -1.266 107.480 108.800 -0.090 0.000 2.440 72 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 72 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 72 G C 1.453 176.245 174.900 -0.179 0.000 1.154 72 G CA 1.201 46.227 45.100 -0.124 0.000 0.767 72 G HN 0.453 nan 8.290 nan 0.000 0.552 73 F N 2.048 121.850 119.950 -0.247 0.000 2.146 73 F HA -0.022 4.506 4.527 0.000 0.000 0.298 73 F C 2.907 178.607 175.800 -0.168 0.000 1.096 73 F CA 1.875 59.730 58.000 -0.242 0.000 1.275 73 F CB -0.517 38.396 39.000 -0.145 0.000 1.008 73 F HN 0.100 nan 8.300 nan 0.000 0.480 74 T N -0.539 113.966 114.554 -0.082 0.000 2.699 74 T HA -0.248 4.103 4.350 0.001 0.000 0.268 74 T C 2.161 176.715 174.700 -0.244 0.000 1.036 74 T CA 1.842 63.886 62.100 -0.093 0.000 1.147 74 T CB -0.759 68.080 68.868 -0.048 0.000 0.862 74 T HN 0.441 nan 8.240 nan 0.000 0.446 75 S N 1.068 116.571 115.700 -0.328 0.000 2.547 75 S HA 0.090 4.561 4.470 0.001 0.000 0.235 75 S C 1.778 176.009 174.600 -0.615 0.000 0.980 75 S CA 0.406 58.329 58.200 -0.461 0.000 0.941 75 S CB -0.677 62.390 63.200 -0.221 0.000 0.763 75 S HN 0.495 nan 8.310 nan 0.000 0.532 76 L N 0.340 121.204 121.223 -0.599 0.000 2.558 76 L HA 0.161 4.501 4.340 0.001 0.000 0.225 76 L C 0.211 176.872 176.870 -0.349 0.000 1.128 76 L CA 0.024 54.575 54.840 -0.482 0.000 0.868 76 L CB -0.761 40.919 42.059 -0.632 0.000 1.006 76 L HN 0.426 nan 8.230 nan 0.000 0.454 77 H N 0.805 119.749 119.070 -0.209 0.000 2.604 77 H HA -0.116 4.440 4.556 0.001 0.000 0.321 77 H C 0.092 175.359 175.328 -0.101 0.000 1.132 77 H CA 0.206 56.101 56.048 -0.255 0.000 1.129 77 H CB -1.255 28.291 29.762 -0.359 0.000 1.526 77 H HN 0.309 nan 8.280 nan 0.000 0.415 78 R N 1.074 121.568 120.500 -0.010 0.000 2.531 78 R HA 0.333 4.674 4.340 0.001 0.000 0.273 78 R C 1.041 177.465 176.300 0.207 0.000 1.070 78 R CA -0.032 56.110 56.100 0.070 0.000 1.112 78 R CB 0.666 30.982 30.300 0.026 0.000 1.049 78 R HN 0.418 nan 8.270 nan 0.000 0.508 79 T N -1.023 113.652 114.554 0.201 0.000 2.855 79 T HA 0.345 4.695 4.350 0.001 0.000 0.281 79 T C 0.307 175.141 174.700 0.222 0.000 1.007 79 T CA -1.129 61.084 62.100 0.188 0.000 1.009 79 T CB 1.294 70.226 68.868 0.106 0.000 0.983 79 T HN 0.540 nan 8.240 nan 0.000 0.455 80 N N 1.948 120.741 118.700 0.156 0.000 2.327 80 N HA 0.298 5.039 4.740 0.001 0.000 0.257 80 N C -2.113 173.454 175.510 0.096 0.000 1.281 80 N CA -2.202 50.912 53.050 0.107 0.000 0.942 80 N CB -0.679 37.797 38.487 -0.020 0.000 1.199 80 N HN 0.232 nan 8.380 nan 0.000 0.532 81 P HA 0.009 nan 4.420 nan 0.000 0.228 81 P C 0.810 178.093 177.300 -0.028 0.000 1.151 81 P CA 0.791 63.934 63.100 0.071 0.000 0.770 81 P CB 0.209 31.969 31.700 0.099 0.000 0.786 82 R N -0.938 119.500 120.500 -0.104 0.000 2.240 82 R HA 0.183 4.523 4.340 0.001 0.000 0.203 82 R C 1.198 177.181 176.300 -0.530 0.000 1.011 82 R CA 0.359 56.301 56.100 -0.262 0.000 1.007 82 R CB -0.611 29.576 30.300 -0.188 0.000 0.911 82 R HN 0.100 nan 8.270 nan 0.000 0.468 83 G N 0.687 109.197 108.800 -0.483 0.000 2.468 83 G HA2 0.426 4.386 3.960 0.001 0.000 0.320 83 G HA3 0.426 4.386 3.960 0.001 0.000 0.320 83 G C -1.077 173.618 174.900 -0.341 0.000 1.137 83 G CA -0.315 44.607 45.100 -0.298 0.000 0.984 83 G HN -0.077 nan 8.290 nan 0.000 0.462 84 Y N 0.230 120.558 120.300 0.046 0.000 2.432 84 Y HA 0.341 4.892 4.550 0.001 0.000 0.322 84 Y C 1.037 177.016 175.900 0.131 0.000 1.246 84 Y CA -1.172 56.965 58.100 0.062 0.000 1.268 84 Y CB 0.880 39.343 38.460 0.006 0.000 1.276 84 Y HN 0.599 nan 8.280 nan 0.000 0.499 85 H N 2.399 121.603 119.070 0.224 0.000 2.929 85 H HA 0.216 4.773 4.556 0.000 0.000 0.317 85 H C -0.658 174.772 175.328 0.169 0.000 1.031 85 H CA -0.208 55.943 56.048 0.171 0.000 1.466 85 H CB 0.294 30.162 29.762 0.176 0.000 1.482 85 H HN 0.524 nan 8.280 nan 0.000 0.561 86 I N 5.537 126.227 120.570 0.201 0.000 2.416 86 I HA -0.048 4.122 4.170 0.001 0.000 0.288 86 I C 0.707 176.802 176.117 -0.037 0.000 1.051 86 I CA 0.439 61.811 61.300 0.121 0.000 1.375 86 I CB 1.267 39.438 38.000 0.285 0.000 1.407 86 I HN 0.743 nan 8.210 nan 0.000 0.516 87 Q N 4.750 124.573 119.800 0.038 0.000 2.140 87 Q HA 0.214 4.554 4.340 0.001 0.000 0.227 87 Q C -0.488 175.541 176.000 0.048 0.000 0.798 87 Q CA -0.213 55.574 55.803 -0.027 0.000 0.987 87 Q CB 1.063 29.797 28.738 -0.005 0.000 1.161 87 Q HN 0.887 nan 8.270 nan 0.000 0.480 88 C N -2.294 117.091 119.300 0.142 0.000 3.241 88 C HA 0.685 5.145 4.460 0.001 0.000 0.312 88 C C -0.622 174.442 174.990 0.123 0.000 1.350 88 C CA -1.391 57.696 59.018 0.114 0.000 1.415 88 C CB 0.539 28.369 27.740 0.149 0.000 1.770 88 C HN 0.143 nan 8.230 nan 0.000 0.466 89 L N 1.993 123.264 121.223 0.079 0.000 2.375 89 L HA 0.682 5.022 4.340 0.001 0.000 0.271 89 L C 1.001 178.011 176.870 0.234 0.000 1.107 89 L CA 0.436 55.296 54.840 0.033 0.000 0.806 89 L CB 0.999 43.021 42.059 -0.061 0.000 1.146 89 L HN 1.089 nan 8.230 nan 0.000 0.447 90 G N 0.733 109.656 108.800 0.204 0.000 2.795 90 G HA2 0.545 4.505 3.960 0.001 0.000 0.267 90 G HA3 0.545 4.505 3.960 0.001 0.000 0.267 90 G C -1.113 174.018 174.900 0.384 0.000 1.362 90 G CA -0.415 44.858 45.100 0.289 0.000 1.048 90 G HN 0.441 nan 8.290 nan 0.000 0.547 91 V N -0.438 119.710 119.914 0.391 0.000 2.513 91 V HA 0.623 4.743 4.120 0.001 0.000 0.299 91 V C -1.291 175.037 176.094 0.391 0.000 1.035 91 V CA -0.777 61.802 62.300 0.465 0.000 0.889 91 V CB 1.501 33.612 31.823 0.481 0.000 0.988 91 V HN 0.715 nan 8.190 nan 0.000 0.440 92 D N 4.727 125.342 120.400 0.359 0.000 2.232 92 D HA 0.353 4.994 4.640 0.001 0.000 0.242 92 D C 0.068 176.487 176.300 0.198 0.000 1.093 92 D CA -0.330 53.840 54.000 0.283 0.000 0.845 92 D CB 1.210 42.228 40.800 0.364 0.000 1.124 92 D HN 0.649 nan 8.370 nan 0.000 0.467 93 R N 2.962 123.483 120.500 0.034 0.000 2.441 93 R HA 0.123 4.464 4.340 0.001 0.000 0.300 93 R C 1.467 177.773 176.300 0.009 0.000 1.284 93 R CA -0.028 56.013 56.100 -0.097 0.000 1.069 93 R CB 0.175 30.239 30.300 -0.393 0.000 1.087 93 R HN 0.587 nan 8.270 nan 0.000 0.519 94 S N 1.175 116.932 115.700 0.094 0.000 2.359 94 S HA -0.196 4.274 4.470 0.001 0.000 0.224 94 S C 0.940 175.606 174.600 0.111 0.000 1.035 94 S CA 0.947 59.240 58.200 0.155 0.000 1.018 94 S CB -0.086 63.226 63.200 0.187 0.000 0.876 94 S HN 0.531 nan 8.310 nan 0.000 0.448 95 D N 1.316 121.764 120.400 0.080 0.000 2.344 95 D HA 0.299 4.940 4.640 0.001 0.000 0.253 95 D C 0.584 176.908 176.300 0.040 0.000 1.255 95 D CA 0.085 54.141 54.000 0.094 0.000 0.894 95 D CB 1.030 41.889 40.800 0.099 0.000 1.067 95 D HN 0.188 nan 8.370 nan 0.000 0.492 96 S N 2.792 118.500 115.700 0.013 0.000 2.507 96 S HA -0.054 4.416 4.470 0.001 0.000 0.235 96 S C 1.360 175.834 174.600 -0.210 0.000 0.988 96 S CA 0.269 58.385 58.200 -0.141 0.000 0.944 96 S CB -0.191 62.890 63.200 -0.198 0.000 0.762 96 S HN 0.505 nan 8.310 nan 0.000 0.526 97 F N 1.474 121.395 119.950 -0.047 0.000 2.664 97 F HA 0.261 4.788 4.527 0.000 0.000 0.296 97 F C 1.233 177.009 175.800 -0.041 0.000 1.125 97 F CA 0.128 58.111 58.000 -0.028 0.000 1.444 97 F CB 0.188 39.179 39.000 -0.015 0.000 1.114 97 F HN 0.115 nan 8.300 nan 0.000 0.576 98 E N -0.706 119.541 120.200 0.079 0.000 2.250 98 E HA 0.462 4.813 4.350 0.001 0.000 0.265 98 E C 0.558 177.064 176.600 -0.157 0.000 1.033 98 E CA -0.506 55.893 56.400 -0.002 0.000 0.888 98 E CB 1.106 30.806 29.700 0.000 0.000 1.151 98 E HN 0.128 nan 8.360 nan 0.000 0.412 99 G N 0.052 108.776 108.800 -0.126 0.000 2.531 99 G HA2 0.169 4.129 3.960 0.001 0.000 0.253 99 G HA3 0.169 4.129 3.960 0.001 0.000 0.253 99 G C -1.064 173.679 174.900 -0.261 0.000 1.439 99 G CA -0.373 44.589 45.100 -0.229 0.000 1.056 99 G HN 0.349 nan 8.290 nan 0.000 0.555 100 Y N 0.598 120.899 120.300 0.001 0.000 2.365 100 Y HA 0.467 5.018 4.550 0.001 0.000 0.340 100 Y C 0.874 176.777 175.900 0.005 0.000 1.016 100 Y CA 0.016 58.159 58.100 0.071 0.000 1.196 100 Y CB 1.230 39.777 38.460 0.144 0.000 1.167 100 Y HN 0.597 nan 8.280 nan 0.000 0.509 101 S N 2.710 118.401 115.700 -0.016 0.000 2.567 101 S HA 0.425 4.895 4.470 0.001 0.000 0.270 101 S C -2.768 171.397 174.600 -0.725 0.000 1.152 101 S CA -1.463 56.459 58.200 -0.464 0.000 0.835 101 S CB 2.116 65.185 63.200 -0.218 0.000 1.115 101 S HN 0.173 nan 8.310 nan 0.000 0.459 102 P HA -0.111 nan 4.420 nan 0.000 0.215 102 P C 1.269 178.484 177.300 -0.142 0.000 1.153 102 P CA 1.562 64.336 63.100 -0.544 0.000 0.853 102 P CB -0.015 31.482 31.700 -0.337 0.000 0.788 103 Q N -0.891 118.835 119.800 -0.123 0.000 2.061 103 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 103 Q C 2.030 178.041 176.000 0.017 0.000 0.984 103 Q CA 1.829 57.618 55.803 -0.023 0.000 0.846 103 Q CB -1.190 27.528 28.738 -0.035 0.000 0.902 103 Q HN 0.219 nan 8.270 nan 0.000 0.421 104 N N -0.571 118.121 118.700 -0.013 0.000 2.424 104 N HA 0.117 4.857 4.740 0.001 0.000 0.178 104 N C -0.720 174.843 175.510 0.087 0.000 1.060 104 N CA 0.416 53.483 53.050 0.028 0.000 0.901 104 N CB 0.173 38.651 38.487 -0.014 0.000 0.979 104 N HN 0.246 nan 8.380 nan 0.000 0.451 105 A N 0.331 123.221 122.820 0.116 0.000 2.371 105 A HA 0.577 4.898 4.320 0.001 0.000 0.257 105 A C 0.034 177.860 177.584 0.404 0.000 1.089 105 A CA -0.222 51.943 52.037 0.212 0.000 0.794 105 A CB 0.398 19.413 19.000 0.026 0.000 1.029 105 A HN 0.365 nan 8.150 nan 0.000 0.488 106 R N 1.398 122.182 120.500 0.472 0.000 2.584 106 R HA 0.458 4.799 4.340 0.001 0.000 0.276 106 R C -1.734 174.851 176.300 0.476 0.000 1.046 106 R CA -0.811 55.550 56.100 0.433 0.000 0.906 106 R CB 1.248 31.660 30.300 0.187 0.000 1.215 106 R HN 0.639 nan 8.270 nan 0.000 0.449 107 L N 3.065 124.490 121.223 0.336 0.000 2.410 107 L HA 0.518 4.858 4.340 0.001 0.000 0.273 107 L C -0.753 176.188 176.870 0.119 0.000 1.144 107 L CA 0.780 55.752 54.840 0.220 0.000 0.863 107 L CB 1.101 43.130 42.059 -0.049 0.000 1.140 107 L HN 0.770 nan 8.230 nan 0.000 0.463 108 A N 3.790 126.723 122.820 0.188 0.000 2.515 108 A HA 0.614 4.934 4.320 0.001 0.000 0.298 108 A C -0.325 177.310 177.584 0.085 0.000 1.059 108 A CA -0.509 51.634 52.037 0.177 0.000 0.698 108 A CB 0.762 19.977 19.000 0.357 0.000 1.289 108 A HN 0.926 nan 8.150 nan 0.000 0.404 109 C N -0.219 119.061 119.300 -0.034 0.000 2.656 109 C HA 0.515 4.976 4.460 0.001 0.000 0.391 109 C C 1.391 176.315 174.990 -0.109 0.000 1.300 109 C CA -0.285 58.490 59.018 -0.405 0.000 2.302 109 C CB -0.725 26.589 27.740 -0.710 0.000 2.655 109 C HN 0.826 nan 8.230 nan 0.000 0.656 110 F N 0.932 120.681 119.950 -0.336 0.000 2.333 110 F HA 0.006 4.534 4.527 0.001 0.000 0.300 110 F C 1.891 177.803 175.800 0.187 0.000 1.083 110 F CA 0.773 58.814 58.000 0.068 0.000 1.395 110 F CB -0.491 38.645 39.000 0.227 0.000 1.056 110 F HN 0.651 nan 8.300 nan 0.000 0.529 111 I N -1.569 119.186 120.570 0.308 0.000 2.163 111 I HA -0.359 3.811 4.170 0.001 0.000 0.240 111 I C 2.511 178.714 176.117 0.143 0.000 1.081 111 I CA 1.222 62.682 61.300 0.266 0.000 1.353 111 I CB -0.641 37.686 38.000 0.546 0.000 1.054 111 I HN 0.077 nan 8.210 nan 0.000 0.407 112 C N 0.296 119.701 119.300 0.175 0.000 2.440 112 C HA -0.112 4.348 4.460 0.001 0.000 0.278 112 C C 2.656 177.679 174.990 0.055 0.000 1.295 112 C CA 0.740 59.824 59.018 0.110 0.000 1.738 112 C CB -1.369 26.499 27.740 0.213 0.000 1.987 112 C HN 0.537 nan 8.230 nan 0.000 0.492 113 N N 0.835 119.603 118.700 0.114 0.000 2.084 113 N HA -0.090 4.650 4.740 0.001 0.000 0.190 113 N C 1.960 177.482 175.510 0.021 0.000 1.030 113 N CA 1.340 54.464 53.050 0.123 0.000 0.849 113 N CB -0.309 38.329 38.487 0.251 0.000 1.012 113 N HN 0.486 nan 8.380 nan 0.000 0.423 114 R N -0.004 120.435 120.500 -0.101 0.000 2.092 114 R HA 0.033 4.374 4.340 0.001 0.000 0.231 114 R C 2.313 178.581 176.300 -0.053 0.000 1.119 114 R CA 0.764 56.776 56.100 -0.146 0.000 0.970 114 R CB -0.260 29.843 30.300 -0.327 0.000 0.864 114 R HN 0.302 nan 8.270 nan 0.000 0.440 115 I N 1.022 121.579 120.570 -0.022 0.000 2.163 115 I HA -0.335 3.836 4.170 0.001 0.000 0.243 115 I C 2.633 178.819 176.117 0.115 0.000 1.085 115 I CA 1.423 62.742 61.300 0.032 0.000 1.347 115 I CB -0.255 37.745 38.000 0.001 0.000 1.044 115 I HN 0.132 nan 8.210 nan 0.000 0.408 116 K N 0.637 121.070 120.400 0.056 0.000 2.057 116 K HA -0.178 4.142 4.320 0.001 0.000 0.207 116 K C 1.477 178.117 176.600 0.067 0.000 1.049 116 K CA 1.338 57.687 56.287 0.103 0.000 0.931 116 K CB -0.008 32.446 32.500 -0.077 0.000 0.714 116 K HN 0.296 nan 8.250 nan 0.000 0.440 117 S N 0.673 116.378 115.700 0.010 0.000 3.687 117 S HA -0.283 4.187 4.470 0.001 0.000 0.619 117 S C 0.216 174.776 174.600 -0.067 0.000 2.483 117 S CA 1.908 60.089 58.200 -0.032 0.000 4.088 117 S CB -1.399 61.769 63.200 -0.054 0.000 0.326 117 S HN 0.805 nan 8.310 nan 0.000 0.982 118 N N 1.680 120.308 118.700 -0.119 0.000 2.321 118 N HA 0.307 5.047 4.740 0.001 0.000 0.242 118 N C 1.041 176.436 175.510 -0.193 0.000 1.141 118 N CA 0.455 53.401 53.050 -0.174 0.000 0.864 118 N CB -0.536 37.801 38.487 -0.250 0.000 1.100 118 N HN 0.625 nan 8.380 nan 0.000 0.510 119 I N -0.987 119.441 120.570 -0.236 0.000 2.685 119 I HA 0.209 4.379 4.170 0.001 0.000 0.251 119 I C -0.009 175.816 176.117 -0.487 0.000 1.102 119 I CA 0.431 61.466 61.300 -0.442 0.000 1.442 119 I CB 0.025 37.583 38.000 -0.738 0.000 1.194 119 I HN -0.120 nan 8.210 nan 0.000 0.448 120 F N 1.379 121.301 119.950 -0.047 0.000 2.399 120 F HA 0.277 4.804 4.527 -0.000 0.000 0.334 120 F C 1.071 176.857 175.800 -0.024 0.000 1.097 120 F CA -1.007 56.967 58.000 -0.042 0.000 1.076 120 F CB 1.119 40.071 39.000 -0.080 0.000 1.162 120 F HN -0.075 nan 8.300 nan 0.000 0.495 121 S N 1.553 117.369 115.700 0.194 0.000 2.600 121 S HA 0.420 4.890 4.470 0.001 0.000 0.265 121 S C 1.076 175.758 174.600 0.136 0.000 1.325 121 S CA -0.357 57.929 58.200 0.143 0.000 1.002 121 S CB 1.351 64.626 63.200 0.126 0.000 0.921 121 S HN 0.834 nan 8.310 nan 0.000 0.554 122 A N 1.947 124.861 122.820 0.156 0.000 1.908 122 A HA -0.093 4.227 4.320 0.001 0.000 0.218 122 A C 2.483 180.194 177.584 0.212 0.000 1.181 122 A CA 2.225 54.403 52.037 0.235 0.000 0.627 122 A CB -1.760 17.402 19.000 0.271 0.000 0.818 122 A HN 1.357 nan 8.150 nan 0.000 0.445 123 S N -0.286 115.501 115.700 0.145 0.000 2.383 123 S HA -0.167 4.304 4.470 0.001 0.000 0.227 123 S C 1.674 176.318 174.600 0.073 0.000 1.026 123 S CA 1.326 59.592 58.200 0.110 0.000 0.981 123 S CB -0.441 62.809 63.200 0.083 0.000 0.818 123 S HN 0.672 nan 8.310 nan 0.000 0.472 124 E N 0.529 120.770 120.200 0.067 0.000 2.077 124 E HA -0.084 4.267 4.350 0.001 0.000 0.193 124 E C 1.965 178.504 176.600 -0.102 0.000 0.989 124 E CA 1.367 57.778 56.400 0.017 0.000 0.800 124 E CB -0.239 29.538 29.700 0.128 0.000 0.746 124 E HN 0.459 nan 8.360 nan 0.000 0.452 125 M N 1.079 120.623 119.600 -0.094 0.000 2.229 125 M HA -0.126 4.355 4.480 0.001 0.000 0.264 125 M C 1.021 177.261 176.300 -0.101 0.000 1.063 125 M CA 1.384 56.517 55.300 -0.279 0.000 1.114 125 M CB 0.072 32.325 32.600 -0.577 0.000 1.387 125 M HN -0.089 nan 8.290 nan 0.000 0.420 126 D N -0.645 119.827 120.400 0.119 0.000 2.123 126 D HA -0.158 4.483 4.640 0.001 0.000 0.196 126 D C 2.065 178.402 176.300 0.062 0.000 0.992 126 D CA 1.613 55.727 54.000 0.191 0.000 0.833 126 D CB -0.350 40.543 40.800 0.155 0.000 0.954 126 D HN 0.276 nan 8.370 nan 0.000 0.455 127 V N 0.911 120.820 119.914 -0.009 0.000 2.358 127 V HA -0.167 3.954 4.120 0.001 0.000 0.246 127 V C 2.687 178.720 176.094 -0.101 0.000 1.047 127 V CA 0.876 63.147 62.300 -0.048 0.000 1.035 127 V CB -0.384 31.406 31.823 -0.055 0.000 0.658 127 V HN 0.206 nan 8.190 nan 0.000 0.452 128 L N 0.477 121.590 121.223 -0.184 0.000 2.042 128 L HA -0.151 4.190 4.340 0.001 0.000 0.210 128 L C 2.626 179.406 176.870 -0.151 0.000 1.076 128 L CA 1.877 56.576 54.840 -0.235 0.000 0.749 128 L CB -1.090 40.736 42.059 -0.388 0.000 0.893 128 L HN 0.498 nan 8.230 nan 0.000 0.432 129 G N -0.730 108.025 108.800 -0.075 0.000 2.469 129 G HA2 -0.339 3.621 3.960 0.001 0.000 0.219 129 G HA3 -0.339 3.621 3.960 0.001 0.000 0.219 129 G C 1.432 176.322 174.900 -0.017 0.000 1.150 129 G CA 0.929 46.041 45.100 0.019 0.000 0.763 129 G HN 0.467 nan 8.290 nan 0.000 0.561 130 E N 0.407 120.598 120.200 -0.014 0.000 2.110 130 E HA -0.063 4.288 4.350 0.001 0.000 0.193 130 E C 2.728 179.292 176.600 -0.061 0.000 0.988 130 E CA 0.994 57.385 56.400 -0.014 0.000 0.804 130 E CB -0.214 29.485 29.700 -0.001 0.000 0.745 130 E HN 0.379 nan 8.360 nan 0.000 0.458 131 A N 0.852 123.611 122.820 -0.101 0.000 1.897 131 A HA -0.090 4.230 4.320 0.001 0.000 0.215 131 A C 2.118 179.565 177.584 -0.227 0.000 1.181 131 A CA 0.914 52.870 52.037 -0.135 0.000 0.620 131 A CB -0.477 18.442 19.000 -0.135 0.000 0.821 131 A HN 0.292 nan 8.150 nan 0.000 0.443 132 I N -0.608 119.788 120.570 -0.289 0.000 2.208 132 I HA -0.245 3.925 4.170 0.001 0.000 0.245 132 I C 2.781 178.456 176.117 -0.737 0.000 1.097 132 I CA 1.539 62.516 61.300 -0.538 0.000 1.363 132 I CB -0.292 37.455 38.000 -0.422 0.000 1.051 132 I HN 0.368 nan 8.210 nan 0.000 0.413 133 S N 0.560 116.027 115.700 -0.389 0.000 2.383 133 S HA -0.219 4.251 4.470 0.001 0.000 0.229 133 S C 1.996 176.404 174.600 -0.321 0.000 1.030 133 S CA 1.574 59.580 58.200 -0.325 0.000 1.002 133 S CB -0.111 63.013 63.200 -0.127 0.000 0.829 133 S HN 0.350 nan 8.310 nan 0.000 0.467 134 K N 0.746 121.055 120.400 -0.151 0.000 2.057 134 K HA 0.035 4.356 4.320 0.001 0.000 0.206 134 K C 2.427 178.992 176.600 -0.058 0.000 1.050 134 K CA 1.056 57.335 56.287 -0.014 0.000 0.935 134 K CB -0.386 32.109 32.500 -0.009 0.000 0.715 134 K HN 0.397 nan 8.250 nan 0.000 0.439 135 A N 1.167 123.851 122.820 -0.227 0.000 1.873 135 A HA -0.203 4.117 4.320 0.001 0.000 0.218 135 A C 1.964 179.565 177.584 0.027 0.000 1.193 135 A CA 1.615 53.526 52.037 -0.210 0.000 0.629 135 A CB -1.193 17.513 19.000 -0.490 0.000 0.826 135 A HN 0.500 nan 8.150 nan 0.000 0.447 136 W N -1.417 119.854 121.300 -0.048 0.000 2.335 136 W HA -0.199 4.462 4.660 0.001 0.000 0.311 136 W C 2.516 179.033 176.519 -0.003 0.000 1.213 136 W CA 0.576 57.888 57.345 -0.056 0.000 1.274 136 W CB -0.567 28.820 29.460 -0.122 0.000 1.148 136 W HN 0.439 nan 8.180 nan 0.000 0.498 137 H N -0.338 118.882 119.070 0.251 0.000 2.387 137 H HA -0.104 4.453 4.556 0.000 0.000 0.299 137 H C 2.384 177.778 175.328 0.110 0.000 1.099 137 H CA 1.620 57.758 56.048 0.149 0.000 1.315 137 H CB -1.243 28.577 29.762 0.097 0.000 1.380 137 H HN 0.254 nan 8.280 nan 0.000 0.513 138 G N 0.590 109.517 108.800 0.211 0.000 2.408 138 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 138 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 138 G C 1.685 176.664 174.900 0.132 0.000 1.150 138 G CA 0.096 45.277 45.100 0.135 0.000 0.776 138 G HN 0.341 nan 8.290 nan 0.000 0.542 139 R N 0.275 120.878 120.500 0.171 0.000 2.323 139 R HA 0.183 4.524 4.340 0.001 0.000 0.198 139 R C 1.508 177.883 176.300 0.125 0.000 0.988 139 R CA 0.387 56.579 56.100 0.153 0.000 1.041 139 R CB -0.041 30.381 30.300 0.204 0.000 0.926 139 R HN 0.344 nan 8.270 nan 0.000 0.476 140 G N 1.829 110.711 108.800 0.137 0.000 2.246 140 G HA2 -0.268 3.692 3.960 0.001 0.000 0.273 140 G HA3 -0.268 3.692 3.960 0.001 0.000 0.273 140 G C -0.069 174.897 174.900 0.110 0.000 1.055 140 G CA -0.029 45.139 45.100 0.114 0.000 0.851 140 G HN 0.286 nan 8.290 nan 0.000 0.500 141 I N 0.108 120.768 120.570 0.150 0.000 2.498 141 I HA 0.711 4.881 4.170 0.001 0.000 0.290 141 I C 0.418 176.627 176.117 0.153 0.000 1.032 141 I CA -0.523 60.835 61.300 0.096 0.000 1.073 141 I CB 1.981 39.989 38.000 0.013 0.000 1.251 141 I HN 0.333 nan 8.210 nan 0.000 0.426 142 A N 0.000 122.886 122.820 0.109 0.000 2.254 142 A HA 0.000 4.320 4.320 0.001 0.000 0.244 142 A CA 0.000 52.133 52.037 0.159 0.000 0.836 142 A CB 0.000 19.098 19.000 0.163 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486