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 2e0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNQMM LLRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.022 122.233 120.200 0.018 0.000 2.465 2 E HA 0.028 4.378 4.350 0.000 0.000 0.260 2 E C -0.057 176.557 176.600 0.023 0.000 0.980 2 E CA 0.204 56.617 56.400 0.020 0.000 0.927 2 E CB 0.606 30.318 29.700 0.021 0.000 0.934 2 E HN 0.535 nan 8.360 nan 0.000 0.459 3 S N 4.218 119.932 115.700 0.023 0.000 2.579 3 S HA 0.107 4.577 4.470 0.000 0.000 0.275 3 S C 1.045 175.658 174.600 0.022 0.000 1.345 3 S CA -0.464 57.748 58.200 0.020 0.000 1.031 3 S CB 1.418 64.630 63.200 0.019 0.000 0.892 3 S HN 0.660 nan 8.310 nan 0.000 0.529 4 R N 1.539 122.044 120.500 0.007 0.000 2.083 4 R HA -0.131 4.209 4.340 0.000 0.000 0.237 4 R C 2.645 178.950 176.300 0.009 0.000 1.137 4 R CA 1.524 57.616 56.100 -0.013 0.000 0.951 4 R CB -1.205 29.057 30.300 -0.063 0.000 0.851 4 R HN 0.861 nan 8.270 nan 0.000 0.434 5 A N 1.630 124.451 122.820 0.001 0.000 1.883 5 A HA -0.182 4.138 4.320 0.000 0.000 0.217 5 A C 1.996 179.649 177.584 0.115 0.000 1.186 5 A CA 1.394 53.450 52.037 0.031 0.000 0.624 5 A CB -0.244 18.755 19.000 -0.002 0.000 0.822 5 A HN 0.081 nan 8.150 nan 0.000 0.444 6 K N -0.236 120.211 120.400 0.078 0.000 2.148 6 K HA -0.101 4.219 4.320 0.000 0.000 0.204 6 K C 2.004 178.653 176.600 0.082 0.000 1.050 6 K CA 1.477 57.812 56.287 0.080 0.000 0.942 6 K CB -0.294 32.236 32.500 0.049 0.000 0.724 6 K HN 0.630 nan 8.250 nan 0.000 0.446 7 K N 0.190 120.637 120.400 0.078 0.000 2.057 7 K HA -0.147 4.173 4.320 0.000 0.000 0.207 7 K C 2.083 178.737 176.600 0.090 0.000 1.049 7 K CA 1.056 57.381 56.287 0.064 0.000 0.931 7 K CB -0.231 32.305 32.500 0.059 0.000 0.714 7 K HN 0.007 nan 8.250 nan 0.000 0.440 8 F N 1.986 121.952 119.950 0.027 0.000 2.134 8 F HA -0.220 4.307 4.527 0.000 0.000 0.299 8 F C 2.248 178.111 175.800 0.105 0.000 1.097 8 F CA 1.632 59.692 58.000 0.099 0.000 1.264 8 F CB -0.127 38.898 39.000 0.041 0.000 1.001 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 Q N -0.080 119.816 119.800 0.159 0.000 2.050 9 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 9 Q C 2.460 178.441 176.000 -0.031 0.000 0.980 9 Q CA 1.915 57.755 55.803 0.063 0.000 0.840 9 Q CB -0.336 28.474 28.738 0.120 0.000 0.898 9 Q HN 0.438 nan 8.270 nan 0.000 0.424 10 R N 0.527 121.013 120.500 -0.023 0.000 2.081 10 R HA -0.157 4.183 4.340 0.000 0.000 0.235 10 R C 1.894 178.145 176.300 -0.081 0.000 1.131 10 R CA 1.557 57.638 56.100 -0.032 0.000 0.960 10 R CB 0.087 30.373 30.300 -0.023 0.000 0.856 10 R HN 0.308 nan 8.270 nan 0.000 0.436 11 Q N -1.604 118.045 119.800 -0.253 0.000 2.389 11 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 11 Q C 0.615 175.945 176.000 -1.116 0.000 0.944 11 Q CA 0.706 56.146 55.803 -0.606 0.000 0.908 11 Q CB 0.574 28.892 28.738 -0.699 0.000 1.002 11 Q HN 0.567 nan 8.270 nan 0.000 0.493 12 H N -2.308 116.485 119.070 -0.463 0.000 3.787 12 H HA 0.242 4.798 4.556 0.000 0.000 0.262 12 H C -0.098 175.023 175.328 -0.346 0.000 1.181 12 H CA -0.039 55.605 56.048 -0.673 0.000 1.159 12 H CB 0.981 30.129 29.762 -1.024 0.000 1.563 12 H HN 0.073 nan 8.280 nan 0.000 0.699 13 M N 1.368 120.932 119.600 -0.060 0.000 2.268 13 M HA 0.261 4.742 4.480 0.000 0.000 0.344 13 M C -0.587 175.793 176.300 0.134 0.000 1.106 13 M CA -0.287 55.048 55.300 0.059 0.000 1.010 13 M CB 1.865 34.512 32.600 0.077 0.000 1.649 13 M HN -0.039 nan 8.290 nan 0.000 0.443 14 D N 1.097 121.575 120.400 0.130 0.000 2.429 14 D HA 0.315 4.955 4.640 0.000 0.000 0.255 14 D C -0.012 176.418 176.300 0.217 0.000 1.257 14 D CA -0.010 54.082 54.000 0.153 0.000 0.890 14 D CB 0.831 41.746 40.800 0.192 0.000 1.267 14 D HN 0.436 nan 8.370 nan 0.000 0.521 15 S N 0.981 116.763 115.700 0.137 0.000 2.522 15 S HA -0.023 4.447 4.470 0.000 0.000 0.227 15 S C 1.035 175.685 174.600 0.084 0.000 0.986 15 S CA 0.379 58.653 58.200 0.122 0.000 0.929 15 S CB 0.441 63.698 63.200 0.094 0.000 0.769 15 S HN 0.459 nan 8.310 nan 0.000 0.529 16 D N 0.915 121.357 120.400 0.069 0.000 2.394 16 D HA 0.177 4.817 4.640 0.000 0.000 0.226 16 D C 0.665 176.965 176.300 0.001 0.000 0.990 16 D CA 0.311 54.327 54.000 0.027 0.000 0.902 16 D CB -0.048 40.763 40.800 0.018 0.000 1.038 16 D HN 0.164 nan 8.370 nan 0.000 0.499 17 S N 0.450 116.157 115.700 0.012 0.000 2.600 17 S HA 0.105 4.575 4.470 0.000 0.000 0.265 17 S C 0.413 174.918 174.600 -0.158 0.000 1.325 17 S CA -0.410 57.768 58.200 -0.037 0.000 1.002 17 S CB 1.275 64.509 63.200 0.057 0.000 0.921 17 S HN 0.068 nan 8.310 nan 0.000 0.554 18 S N 2.517 118.105 115.700 -0.187 0.000 2.563 18 S HA 0.061 4.531 4.470 0.000 0.000 0.294 18 S C -1.151 173.157 174.600 -0.487 0.000 1.279 18 S CA -1.191 56.854 58.200 -0.258 0.000 1.069 18 S CB 0.302 63.384 63.200 -0.197 0.000 0.828 18 S HN 0.485 nan 8.310 nan 0.000 0.497 19 P HA -0.030 nan 4.420 nan 0.000 0.220 19 P C 0.347 177.378 177.300 -0.447 0.000 1.148 19 P CA 0.486 63.224 63.100 -0.604 0.000 0.803 19 P CB -0.001 31.423 31.700 -0.461 0.000 0.782 20 S N 0.655 116.163 115.700 -0.320 0.000 3.036 20 S HA 0.229 4.699 4.470 0.000 0.000 0.301 20 S C 0.126 174.575 174.600 -0.251 0.000 1.205 20 S CA -0.422 57.649 58.200 -0.214 0.000 0.999 20 S CB -1.116 62.003 63.200 -0.135 0.000 1.337 20 S HN 0.004 nan 8.310 nan 0.000 0.515 21 S N 3.609 119.109 115.700 -0.332 0.000 2.533 21 S HA 0.164 4.634 4.470 0.000 0.000 0.282 21 S C 0.732 175.250 174.600 -0.137 0.000 1.304 21 S CA -0.607 57.356 58.200 -0.395 0.000 1.063 21 S CB 0.726 63.560 63.200 -0.611 0.000 0.881 21 S HN 0.883 nan 8.310 nan 0.000 0.493 22 S N 2.465 118.134 115.700 -0.052 0.000 2.608 22 S HA 0.129 4.599 4.470 0.000 0.000 0.261 22 S C 1.557 176.199 174.600 0.069 0.000 1.314 22 S CA -0.182 58.027 58.200 0.015 0.000 0.992 22 S CB 0.572 63.790 63.200 0.031 0.000 0.935 22 S HN 0.791 nan 8.310 nan 0.000 0.564 23 S N -0.042 115.692 115.700 0.058 0.000 2.442 23 S HA -0.131 4.339 4.470 0.000 0.000 0.236 23 S C 1.649 176.307 174.600 0.097 0.000 1.007 23 S CA 1.214 59.458 58.200 0.074 0.000 0.965 23 S CB -1.539 61.691 63.200 0.051 0.000 0.773 23 S HN 1.046 nan 8.310 nan 0.000 0.504 24 T N -2.641 111.967 114.554 0.090 0.000 3.081 24 T HA 0.134 4.484 4.350 0.000 0.000 0.250 24 T C 1.349 176.103 174.700 0.089 0.000 1.100 24 T CA 0.176 62.323 62.100 0.078 0.000 1.038 24 T CB -0.717 68.177 68.868 0.044 0.000 0.962 24 T HN 0.423 nan 8.240 nan 0.000 0.516 25 Y N 1.703 121.998 120.300 -0.008 0.000 2.069 25 Y HA -0.265 4.285 4.550 0.000 0.000 0.278 25 Y C 2.495 178.368 175.900 -0.045 0.000 1.175 25 Y CA 1.456 59.533 58.100 -0.039 0.000 1.134 25 Y CB -0.941 37.496 38.460 -0.038 0.000 0.965 25 Y HN 0.321 nan 8.280 nan 0.000 0.498 26 c N 0.857 119.494 118.600 0.062 0.000 2.425 26 c HA -0.181 4.389 4.570 0.000 0.000 0.277 26 c C 2.490 176.520 174.090 -0.100 0.000 1.280 26 c CA 1.237 57.537 56.329 -0.048 0.000 1.744 26 c CB -1.459 41.142 42.510 0.152 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.836 119.555 118.700 0.030 0.000 2.104 27 N HA -0.151 4.589 4.740 0.000 0.000 0.190 27 N C 1.830 177.309 175.510 -0.053 0.000 1.024 27 N CA 1.372 54.458 53.050 0.060 0.000 0.853 27 N CB -0.536 37.998 38.487 0.078 0.000 1.008 27 N HN 0.656 nan 8.380 nan 0.000 0.424 28 Q N -0.472 119.250 119.800 -0.130 0.000 2.079 28 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 28 Q C 1.888 177.727 176.000 -0.269 0.000 0.974 28 Q CA 0.829 56.527 55.803 -0.175 0.000 0.840 28 Q CB -0.046 28.582 28.738 -0.182 0.000 0.898 28 Q HN 0.361 nan 8.270 nan 0.000 0.430 29 M N -0.143 119.184 119.600 -0.456 0.000 2.132 29 M HA -0.071 4.409 4.480 0.000 0.000 0.263 29 M C 2.078 178.201 176.300 -0.295 0.000 1.065 29 M CA 1.156 56.110 55.300 -0.577 0.000 1.122 29 M CB -0.573 31.334 32.600 -1.154 0.000 1.365 29 M HN 0.266 nan 8.290 nan 0.000 0.411 30 M N -0.278 119.187 119.600 -0.225 0.000 2.213 30 M HA -0.131 4.349 4.480 0.000 0.000 0.263 30 M C 2.224 178.472 176.300 -0.087 0.000 1.062 30 M CA 1.199 56.397 55.300 -0.169 0.000 1.105 30 M CB -1.437 30.905 32.600 -0.430 0.000 1.385 30 M HN 0.231 nan 8.290 nan 0.000 0.417 31 L N 0.584 121.757 121.223 -0.082 0.000 2.007 31 L HA -0.067 4.273 4.340 0.000 0.000 0.205 31 L C 2.187 179.020 176.870 -0.063 0.000 1.073 31 L CA 1.645 56.457 54.840 -0.047 0.000 0.744 31 L CB -0.941 41.094 42.059 -0.041 0.000 0.898 31 L HN 0.173 nan 8.230 nan 0.000 0.435 32 L N -0.384 120.777 121.223 -0.103 0.000 2.127 32 L HA -0.174 4.166 4.340 0.000 0.000 0.211 32 L C 1.943 178.764 176.870 -0.081 0.000 1.089 32 L CA 0.875 55.655 54.840 -0.101 0.000 0.757 32 L CB -0.422 41.549 42.059 -0.147 0.000 0.899 32 L HN 0.267 nan 8.230 nan 0.000 0.434 33 R N 0.406 120.859 120.500 -0.079 0.000 2.356 33 R HA 0.103 4.443 4.340 0.000 0.000 0.234 33 R C -0.003 176.278 176.300 -0.030 0.000 0.929 33 R CA -0.103 55.972 56.100 -0.041 0.000 1.084 33 R CB -0.707 29.602 30.300 0.015 0.000 1.105 33 R HN 0.369 nan 8.270 nan 0.000 0.515 34 N N 0.579 119.262 118.700 -0.028 0.000 2.725 34 N HA -0.212 4.528 4.740 0.000 0.000 0.251 34 N C 0.175 175.681 175.510 -0.008 0.000 1.031 34 N CA 0.790 53.834 53.050 -0.011 0.000 0.720 34 N CB -1.148 37.335 38.487 -0.007 0.000 0.930 34 N HN 0.336 nan 8.380 nan 0.000 0.543 35 M N -0.458 119.134 119.600 -0.014 0.000 2.404 35 M HA 0.034 4.514 4.480 0.000 0.000 0.271 35 M C 0.983 177.306 176.300 0.038 0.000 1.128 35 M CA 0.502 55.791 55.300 -0.017 0.000 0.982 35 M CB 0.378 32.932 32.600 -0.078 0.000 1.445 35 M HN 0.247 nan 8.290 nan 0.000 0.495 36 T N -3.122 111.477 114.554 0.074 0.000 3.288 36 T HA 0.264 4.614 4.350 0.000 0.000 0.293 36 T C 0.121 174.939 174.700 0.196 0.000 1.008 36 T CA -0.551 61.643 62.100 0.158 0.000 0.929 36 T CB 0.198 69.170 68.868 0.175 0.000 1.152 36 T HN 0.067 nan 8.240 nan 0.000 0.517 37 Q N 1.273 121.152 119.800 0.130 0.000 2.295 37 Q HA 0.483 4.823 4.340 0.000 0.000 0.259 37 Q C 1.391 177.452 176.000 0.102 0.000 0.976 37 Q CA 0.690 56.576 55.803 0.138 0.000 0.923 37 Q CB 1.002 29.782 28.738 0.070 0.000 1.185 37 Q HN 0.612 nan 8.270 nan 0.000 0.410 38 G N 3.083 111.963 108.800 0.132 0.000 2.284 38 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 38 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 38 G C 0.200 174.701 174.900 -0.664 0.000 0.997 38 G CA 0.805 45.760 45.100 -0.242 0.000 0.621 38 G HN 0.699 nan 8.290 nan 0.000 0.534 39 R N -1.594 118.721 120.500 -0.309 0.000 2.664 39 R HA 0.535 4.875 4.340 0.000 0.000 0.266 39 R C -1.105 175.266 176.300 0.118 0.000 1.046 39 R CA -0.441 55.529 56.100 -0.216 0.000 0.885 39 R CB 0.250 30.461 30.300 -0.148 0.000 1.254 39 R HN 0.304 nan 8.270 nan 0.000 0.465 40 c N 2.486 121.192 118.600 0.176 0.000 2.322 40 c HA 0.258 4.828 4.570 0.000 0.000 0.343 40 c C 0.563 174.752 174.090 0.166 0.000 1.190 40 c CA -0.366 56.089 56.329 0.209 0.000 1.704 40 c CB -0.460 42.133 42.510 0.138 0.000 2.293 40 c HN 0.744 nan 8.230 nan 0.000 0.523 41 K N 6.127 126.651 120.400 0.207 0.000 2.436 41 K HA 0.066 4.386 4.320 0.000 0.000 0.282 41 K C -1.053 175.685 176.600 0.229 0.000 1.044 41 K CA -0.727 55.654 56.287 0.157 0.000 1.028 41 K CB 0.831 33.388 32.500 0.095 0.000 0.919 41 K HN 0.379 nan 8.250 nan 0.000 0.474 42 P HA -0.157 nan 4.420 nan 0.000 0.215 42 P C 0.038 177.444 177.300 0.178 0.000 1.153 42 P CA 0.973 64.147 63.100 0.123 0.000 0.853 42 P CB -0.081 31.660 31.700 0.068 0.000 0.788 43 V N -3.742 116.259 119.914 0.145 0.000 2.808 43 V HA 0.758 4.878 4.120 0.000 0.000 0.308 43 V C -1.378 174.737 176.094 0.036 0.000 1.099 43 V CA -1.171 61.197 62.300 0.114 0.000 0.920 43 V CB 1.761 33.633 31.823 0.082 0.000 1.014 43 V HN -0.056 nan 8.190 nan 0.000 0.425 44 N N 1.275 119.945 118.700 -0.049 0.000 2.324 44 N HA 0.719 5.459 4.740 0.000 0.000 0.285 44 N C -1.098 174.205 175.510 -0.346 0.000 1.076 44 N CA -0.157 52.761 53.050 -0.219 0.000 0.864 44 N CB 2.749 41.006 38.487 -0.384 0.000 1.632 44 N HN 0.930 nan 8.380 nan 0.000 0.478 45 T N 2.505 116.760 114.554 -0.498 0.000 2.823 45 T HA 0.530 4.880 4.350 0.000 0.000 0.279 45 T C -1.014 173.207 174.700 -0.799 0.000 0.998 45 T CA -0.156 61.569 62.100 -0.625 0.000 0.994 45 T CB 0.232 68.541 68.868 -0.932 0.000 0.960 45 T HN 0.243 nan 8.240 nan 0.000 0.448 46 F N 1.521 121.286 119.950 -0.309 0.000 2.469 46 F HA 0.560 5.087 4.527 0.000 0.000 0.332 46 F C 0.020 175.542 175.800 -0.463 0.000 1.103 46 F CA -1.074 56.733 58.000 -0.322 0.000 0.979 46 F CB 1.469 40.371 39.000 -0.164 0.000 1.137 46 F HN 0.172 nan 8.300 nan 0.000 0.463 47 V N 3.406 123.214 119.914 -0.177 0.000 2.370 47 V HA 0.229 4.349 4.120 0.000 0.000 0.279 47 V C -0.231 175.764 176.094 -0.164 0.000 1.029 47 V CA -0.786 61.430 62.300 -0.140 0.000 0.870 47 V CB 0.774 32.646 31.823 0.081 0.000 0.984 47 V HN 0.623 nan 8.190 nan 0.000 0.451 48 H N 4.193 123.342 119.070 0.131 0.000 2.508 48 H HA 0.533 5.089 4.556 0.000 0.000 0.224 48 H C -0.267 175.131 175.328 0.116 0.000 1.723 48 H CA -0.260 55.843 56.048 0.092 0.000 1.251 48 H CB 0.316 30.095 29.762 0.028 0.000 1.627 48 H HN 0.627 nan 8.280 nan 0.000 0.543 49 E N 1.067 121.378 120.200 0.186 0.000 2.429 49 E HA 0.341 4.691 4.350 0.000 0.000 0.276 49 E C -2.767 173.909 176.600 0.128 0.000 0.953 49 E CA -2.284 54.211 56.400 0.158 0.000 0.787 49 E CB 2.104 31.891 29.700 0.146 0.000 1.307 49 E HN 0.110 nan 8.360 nan 0.000 0.458 50 P HA -0.014 nan 4.420 nan 0.000 0.265 50 P C 1.046 178.406 177.300 0.100 0.000 1.193 50 P CA -0.168 62.986 63.100 0.090 0.000 0.765 50 P CB 0.496 32.239 31.700 0.072 0.000 0.823 51 L N 5.739 127.022 121.223 0.100 0.000 2.021 51 L HA -0.203 4.137 4.340 0.000 0.000 0.215 51 L C 2.123 179.048 176.870 0.093 0.000 1.074 51 L CA 1.958 56.865 54.840 0.111 0.000 0.760 51 L CB -1.175 40.943 42.059 0.099 0.000 0.889 51 L HN 0.229 nan 8.230 nan 0.000 0.433 52 V N -0.311 119.648 119.914 0.075 0.000 2.407 52 V HA -0.287 3.833 4.120 0.000 0.000 0.248 52 V C 2.135 178.270 176.094 0.069 0.000 1.055 52 V CA 2.302 64.641 62.300 0.066 0.000 1.049 52 V CB -0.547 31.308 31.823 0.054 0.000 0.662 52 V HN 0.575 nan 8.190 nan 0.000 0.455 53 D N -0.429 120.015 120.400 0.073 0.000 2.144 53 D HA -0.114 4.526 4.640 0.000 0.000 0.200 53 D C 2.133 178.477 176.300 0.074 0.000 0.978 53 D CA 1.579 55.622 54.000 0.072 0.000 0.833 53 D CB -0.207 40.637 40.800 0.073 0.000 0.961 53 D HN 0.438 nan 8.370 nan 0.000 0.470 54 V N 0.864 120.833 119.914 0.091 0.000 2.379 54 V HA -0.207 3.913 4.120 0.000 0.000 0.245 54 V C 2.454 178.561 176.094 0.021 0.000 1.044 54 V CA 1.364 63.722 62.300 0.096 0.000 1.036 54 V CB -0.516 31.421 31.823 0.189 0.000 0.664 54 V HN 0.143 nan 8.190 nan 0.000 0.453 55 Q N 0.168 119.981 119.800 0.021 0.000 2.135 55 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 55 Q C 2.063 178.061 176.000 -0.004 0.000 0.981 55 Q CA 1.612 57.399 55.803 -0.027 0.000 0.856 55 Q CB -0.267 28.486 28.738 0.025 0.000 0.902 55 Q HN 0.591 nan 8.270 nan 0.000 0.425 56 N N -0.147 118.590 118.700 0.062 0.000 2.453 56 N HA -0.087 4.653 4.740 0.000 0.000 0.183 56 N C 1.546 177.098 175.510 0.069 0.000 1.041 56 N CA 0.573 53.701 53.050 0.130 0.000 0.900 56 N CB 0.012 38.564 38.487 0.109 0.000 0.961 56 N HN 0.069 nan 8.380 nan 0.000 0.443 57 V N 0.258 120.163 119.914 -0.015 0.000 2.594 57 V HA -0.225 3.895 4.120 0.000 0.000 0.253 57 V C 2.172 178.143 176.094 -0.205 0.000 1.069 57 V CA 0.963 63.239 62.300 -0.040 0.000 1.082 57 V CB -0.707 31.107 31.823 -0.015 0.000 0.680 57 V HN 0.369 nan 8.190 nan 0.000 0.469 58 c N -0.447 117.880 118.600 -0.456 0.000 2.422 58 c HA -0.064 4.506 4.570 0.000 0.000 0.286 58 c C 1.681 174.990 174.090 -1.300 0.000 1.412 58 c CA 0.608 56.298 56.329 -1.064 0.000 1.786 58 c CB -1.573 40.263 42.510 -1.123 0.000 1.835 58 c HN 0.596 nan 8.230 nan 0.000 0.533 59 F N -0.183 119.617 119.950 -0.250 0.000 2.791 59 F HA 0.240 4.767 4.527 0.000 0.000 0.308 59 F C 1.256 177.044 175.800 -0.019 0.000 1.138 59 F CA -0.339 57.589 58.000 -0.120 0.000 1.294 59 F CB -0.289 38.675 39.000 -0.061 0.000 0.975 59 F HN 0.262 nan 8.300 nan 0.000 0.512 60 Q N 0.030 119.893 119.800 0.105 0.000 3.071 60 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 60 Q C -0.085 176.061 176.000 0.245 0.000 1.165 60 Q CA -0.840 55.060 55.803 0.162 0.000 0.372 60 Q CB 0.429 29.242 28.738 0.125 0.000 5.650 60 Q HN 0.162 nan 8.270 nan 0.000 0.309 61 E N 1.758 122.081 120.200 0.205 0.000 2.152 61 E HA 0.085 4.435 4.350 0.000 0.000 0.285 61 E C -1.061 175.597 176.600 0.097 0.000 1.043 61 E CA -0.125 56.360 56.400 0.142 0.000 0.839 61 E CB 0.686 30.426 29.700 0.066 0.000 1.069 61 E HN 0.149 nan 8.360 nan 0.000 0.399 62 K N 4.052 124.461 120.400 0.015 0.000 2.379 62 K HA 0.133 4.453 4.320 0.000 0.000 0.284 62 K C -0.477 175.981 176.600 -0.238 0.000 1.044 62 K CA -0.353 55.722 56.287 -0.353 0.000 0.974 62 K CB 0.546 32.863 32.500 -0.305 0.000 0.962 62 K HN 0.393 nan 8.250 nan 0.000 0.474 63 V N 0.358 120.097 119.914 -0.291 0.000 3.102 63 V HA 0.425 4.546 4.120 0.000 0.000 0.312 63 V C -0.257 175.725 176.094 -0.186 0.000 1.135 63 V CA -1.034 61.158 62.300 -0.180 0.000 1.022 63 V CB 1.652 33.396 31.823 -0.131 0.000 1.056 63 V HN 0.707 nan 8.190 nan 0.000 0.436 64 T N 1.721 116.197 114.554 -0.129 0.000 2.902 64 T HA 0.149 4.499 4.350 0.000 0.000 0.301 64 T C 0.336 174.967 174.700 -0.115 0.000 1.012 64 T CA 0.141 62.173 62.100 -0.112 0.000 1.151 64 T CB -0.107 68.714 68.868 -0.080 0.000 0.946 64 T HN 0.959 nan 8.240 nan 0.000 0.542 65 c N 4.505 123.037 118.600 -0.114 0.000 2.634 65 c HA 0.081 4.651 4.570 0.000 0.000 0.418 65 c C 1.927 175.967 174.090 -0.084 0.000 1.373 65 c CA -0.412 55.852 56.329 -0.107 0.000 1.756 65 c CB -0.482 41.970 42.510 -0.098 0.000 2.589 65 c HN 0.918 nan 8.230 nan 0.000 0.602 66 K N 1.466 121.817 120.400 -0.082 0.000 2.356 66 K HA 0.015 4.335 4.320 0.000 0.000 0.195 66 K C 0.677 177.248 176.600 -0.048 0.000 1.037 66 K CA 0.652 56.903 56.287 -0.060 0.000 1.014 66 K CB 0.082 32.550 32.500 -0.054 0.000 0.815 66 K HN 0.550 nan 8.250 nan 0.000 0.507 67 N N 0.143 118.809 118.700 -0.056 0.000 2.628 67 N HA 0.158 4.899 4.740 0.000 0.000 0.299 67 N C -0.825 174.651 175.510 -0.057 0.000 1.834 67 N CA 0.235 53.261 53.050 -0.041 0.000 0.871 67 N CB 1.042 39.516 38.487 -0.022 0.000 1.377 67 N HN 0.238 nan 8.380 nan 0.000 0.493 68 G N -0.042 108.719 108.800 -0.064 0.000 2.260 68 G HA2 0.090 4.050 3.960 0.000 0.000 0.250 68 G HA3 0.090 4.050 3.960 0.000 0.000 0.250 68 G C -1.838 173.015 174.900 -0.079 0.000 1.340 68 G CA -0.626 44.426 45.100 -0.079 0.000 1.056 68 G HN 0.334 nan 8.290 nan 0.000 0.471 69 Q N -0.626 119.119 119.800 -0.091 0.000 2.668 69 Q HA 0.810 5.150 4.340 0.000 0.000 0.298 69 Q C 0.376 176.340 176.000 -0.061 0.000 1.071 69 Q CA 1.044 56.805 55.803 -0.070 0.000 0.789 69 Q CB 1.450 30.157 28.738 -0.051 0.000 1.497 69 Q HN 2.649 nan 8.270 nan 0.000 0.460 70 G N 1.000 109.780 108.800 -0.033 0.000 2.318 70 G HA2 -0.044 3.916 3.960 0.000 0.000 0.367 70 G HA3 -0.044 3.916 3.960 0.000 0.000 0.367 70 G C -1.483 173.405 174.900 -0.020 0.000 1.260 70 G CA -0.802 44.297 45.100 -0.002 0.000 1.055 70 G HN 0.521 nan 8.290 nan 0.000 0.484 71 N N 0.121 118.824 118.700 0.005 0.000 2.476 71 N HA 0.543 5.283 4.740 0.000 0.000 0.257 71 N C -0.576 174.861 175.510 -0.122 0.000 0.970 71 N CA -0.040 52.993 53.050 -0.028 0.000 0.938 71 N CB 1.140 39.731 38.487 0.174 0.000 1.144 71 N HN 0.715 nan 8.380 nan 0.000 0.500 72 c N 2.098 120.505 118.600 -0.322 0.000 2.397 72 c HA 0.594 5.164 4.570 0.000 0.000 0.343 72 c C -0.477 173.218 174.090 -0.659 0.000 1.188 72 c CA -0.527 55.618 56.329 -0.307 0.000 1.992 72 c CB -0.098 42.287 42.510 -0.209 0.000 2.358 72 c HN 0.593 nan 8.230 nan 0.000 0.518 73 Y N 0.460 120.685 120.300 -0.125 0.000 2.421 73 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 73 Y C -0.008 175.837 175.900 -0.091 0.000 0.996 73 Y CA -0.605 57.437 58.100 -0.097 0.000 1.046 73 Y CB 1.256 39.647 38.460 -0.116 0.000 1.226 73 Y HN 0.526 nan 8.280 nan 0.000 0.445 74 K N 2.171 122.606 120.400 0.058 0.000 2.183 74 K HA 0.454 4.774 4.320 0.000 0.000 0.274 74 K C -0.212 176.449 176.600 0.102 0.000 1.009 74 K CA -0.568 55.747 56.287 0.045 0.000 0.888 74 K CB 0.852 33.357 32.500 0.008 0.000 1.078 74 K HN 0.764 nan 8.250 nan 0.000 0.459 75 S N 3.451 119.219 115.700 0.114 0.000 2.537 75 S HA 0.033 4.503 4.470 0.000 0.000 0.286 75 S C 0.607 175.339 174.600 0.220 0.000 1.299 75 S CA -0.487 57.789 58.200 0.127 0.000 1.067 75 S CB 0.709 63.955 63.200 0.077 0.000 0.864 75 S HN 0.657 nan 8.310 nan 0.000 0.494 76 N N 2.270 121.066 118.700 0.160 0.000 2.309 76 N HA -0.010 4.730 4.740 0.000 0.000 0.182 76 N C 0.031 175.666 175.510 0.207 0.000 1.018 76 N CA 0.664 53.821 53.050 0.178 0.000 0.876 76 N CB -0.269 38.284 38.487 0.109 0.000 0.972 76 N HN 0.584 nan 8.380 nan 0.000 0.434 77 S N -0.686 115.049 115.700 0.059 0.000 2.593 77 S HA 0.289 4.759 4.470 0.000 0.000 0.297 77 S C -0.011 174.290 174.600 -0.498 0.000 1.112 77 S CA -0.789 57.341 58.200 -0.116 0.000 1.043 77 S CB 2.462 65.628 63.200 -0.057 0.000 1.054 77 S HN 0.106 nan 8.310 nan 0.000 0.516 78 S N 1.808 117.110 115.700 -0.663 0.000 2.560 78 S HA 0.357 4.827 4.470 0.000 0.000 0.284 78 S C -0.454 173.947 174.600 -0.331 0.000 1.327 78 S CA 0.040 57.864 58.200 -0.627 0.000 1.055 78 S CB -0.228 62.760 63.200 -0.353 0.000 0.868 78 S HN 0.555 nan 8.310 nan 0.000 0.506 79 M N 2.814 122.267 119.600 -0.245 0.000 2.572 79 M HA 0.319 4.799 4.480 0.000 0.000 0.299 79 M C -1.119 175.091 176.300 -0.150 0.000 1.205 79 M CA -0.679 54.531 55.300 -0.151 0.000 0.876 79 M CB 2.001 34.593 32.600 -0.013 0.000 1.728 79 M HN 0.707 nan 8.290 nan 0.000 0.458 80 H N 2.648 121.749 119.070 0.052 0.000 2.899 80 H HA 0.423 4.979 4.556 0.000 0.000 0.303 80 H C -0.455 174.931 175.328 0.098 0.000 1.042 80 H CA 0.150 56.253 56.048 0.092 0.000 1.479 80 H CB 0.072 29.907 29.762 0.121 0.000 1.493 80 H HN 0.472 nan 8.280 nan 0.000 0.534 81 I N -0.569 120.108 120.570 0.177 0.000 3.042 81 I HA 0.653 4.823 4.170 0.000 0.000 0.310 81 I C -0.837 175.344 176.117 0.108 0.000 1.117 81 I CA -0.884 60.445 61.300 0.049 0.000 1.003 81 I CB 2.800 40.818 38.000 0.031 0.000 1.228 81 I HN 0.285 nan 8.210 nan 0.000 0.443 82 T N 1.892 116.469 114.554 0.040 0.000 2.809 82 T HA 0.351 4.701 4.350 0.000 0.000 0.284 82 T C -1.060 173.711 174.700 0.117 0.000 0.992 82 T CA -0.336 61.858 62.100 0.155 0.000 0.957 82 T CB 1.066 70.114 68.868 0.300 0.000 0.942 82 T HN 0.501 nan 8.240 nan 0.000 0.439 83 D N 1.845 122.303 120.400 0.097 0.000 2.264 83 D HA 0.346 4.986 4.640 0.000 0.000 0.250 83 D C -0.402 175.977 176.300 0.132 0.000 1.113 83 D CA -0.312 53.731 54.000 0.071 0.000 0.871 83 D CB 0.913 41.754 40.800 0.067 0.000 1.167 83 D HN 0.482 nan 8.370 nan 0.000 0.447 84 c N 3.176 121.845 118.600 0.114 0.000 2.281 84 c HA 0.520 5.090 4.570 0.000 0.000 0.325 84 c C 0.288 174.532 174.090 0.257 0.000 1.282 84 c CA -0.912 55.522 56.329 0.175 0.000 1.640 84 c CB -0.220 42.311 42.510 0.035 0.000 2.288 84 c HN 0.513 nan 8.230 nan 0.000 0.507 85 R N 2.655 123.348 120.500 0.321 0.000 2.480 85 R HA 0.672 5.012 4.340 0.000 0.000 0.306 85 R C -0.940 175.465 176.300 0.175 0.000 0.958 85 R CA -0.799 55.448 56.100 0.245 0.000 0.861 85 R CB 0.827 31.203 30.300 0.127 0.000 1.171 85 R HN 0.507 nan 8.270 nan 0.000 0.445 86 L N 3.344 124.575 121.223 0.014 0.000 2.540 86 L HA 0.031 4.371 4.340 0.000 0.000 0.276 86 L C 0.287 177.045 176.870 -0.186 0.000 1.212 86 L CA 0.957 55.572 54.840 -0.376 0.000 0.893 86 L CB 0.794 42.689 42.059 -0.273 0.000 1.138 86 L HN 0.941 nan 8.230 nan 0.000 0.491 87 T N 1.201 115.628 114.554 -0.213 0.000 2.856 87 T HA 0.091 4.441 4.350 0.000 0.000 0.306 87 T C 1.173 175.825 174.700 -0.079 0.000 1.062 87 T CA -0.335 61.706 62.100 -0.099 0.000 1.083 87 T CB 0.334 69.155 68.868 -0.078 0.000 0.984 87 T HN 0.638 nan 8.240 nan 0.000 0.542 88 N N 1.366 120.040 118.700 -0.043 0.000 2.381 88 N HA 0.016 4.756 4.740 0.000 0.000 0.182 88 N C 1.866 177.357 175.510 -0.031 0.000 1.025 88 N CA 1.196 54.228 53.050 -0.030 0.000 0.888 88 N CB -0.529 37.949 38.487 -0.015 0.000 0.965 88 N HN 0.909 nan 8.380 nan 0.000 0.438 89 G N -1.067 107.711 108.800 -0.037 0.000 3.189 89 G HA2 0.031 3.991 3.960 0.000 0.000 0.225 89 G HA3 0.031 3.991 3.960 0.000 0.000 0.225 89 G C 0.186 175.060 174.900 -0.042 0.000 1.159 89 G CA -0.176 44.904 45.100 -0.032 0.000 0.763 89 G HN 0.195 nan 8.290 nan 0.000 0.549 90 S N 0.377 116.039 115.700 -0.063 0.000 2.508 90 S HA 0.708 5.178 4.470 0.000 0.000 0.284 90 S C 0.080 174.648 174.600 -0.052 0.000 1.192 90 S CA -0.771 57.382 58.200 -0.080 0.000 1.070 90 S CB 0.720 63.829 63.200 -0.152 0.000 1.004 90 S HN 0.635 nan 8.310 nan 0.000 0.493 91 R N 2.668 123.151 120.500 -0.028 0.000 2.710 91 R HA 0.400 4.740 4.340 0.000 0.000 0.270 91 R C -1.534 174.796 176.300 0.049 0.000 1.021 91 R CA -1.006 55.106 56.100 0.020 0.000 0.889 91 R CB 0.246 30.563 30.300 0.028 0.000 1.243 91 R HN 0.526 nan 8.270 nan 0.000 0.464 92 Y N 3.367 123.657 120.300 -0.016 0.000 2.811 92 Y HA 0.072 4.622 4.550 0.000 0.000 0.334 92 Y C -1.295 174.603 175.900 -0.003 0.000 1.247 92 Y CA -0.715 57.383 58.100 -0.003 0.000 1.526 92 Y CB 0.819 39.281 38.460 0.005 0.000 1.284 92 Y HN 0.615 nan 8.280 nan 0.000 0.586 93 P HA 0.035 nan 4.420 nan 0.000 0.257 93 P C -0.788 176.300 177.300 -0.354 0.000 1.325 93 P CA 0.347 62.844 63.100 -1.005 0.000 0.850 93 P CB -0.089 31.022 31.700 -0.982 0.000 1.324 94 N N 0.452 119.041 118.700 -0.185 0.000 3.034 94 N HA 0.149 4.889 4.740 0.000 0.000 0.265 94 N C -0.786 174.684 175.510 -0.066 0.000 1.166 94 N CA -0.421 52.569 53.050 -0.100 0.000 1.081 94 N CB -0.225 38.215 38.487 -0.078 0.000 1.378 94 N HN 0.012 nan 8.380 nan 0.000 0.520 95 c N 2.787 121.369 118.600 -0.031 0.000 2.227 95 c HA 0.656 5.226 4.570 0.000 0.000 0.333 95 c C 0.761 174.808 174.090 -0.070 0.000 1.145 95 c CA -0.929 55.376 56.329 -0.040 0.000 1.643 95 c CB -1.462 41.140 42.510 0.153 0.000 2.185 95 c HN 0.613 nan 8.230 nan 0.000 0.497 96 A N 3.394 126.078 122.820 -0.226 0.000 2.340 96 A HA 0.877 5.197 4.320 0.000 0.000 0.331 96 A C -1.288 176.077 177.584 -0.365 0.000 1.140 96 A CA -0.343 51.614 52.037 -0.133 0.000 0.801 96 A CB 0.752 19.712 19.000 -0.068 0.000 1.234 96 A HN 0.762 nan 8.150 nan 0.000 0.469 97 Y N 0.333 120.650 120.300 0.029 0.000 2.499 97 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 97 Y C 0.570 176.500 175.900 0.050 0.000 0.987 97 Y CA -0.555 57.572 58.100 0.043 0.000 1.044 97 Y CB 2.006 40.500 38.460 0.056 0.000 1.245 97 Y HN 0.681 nan 8.280 nan 0.000 0.461 98 R N 0.915 121.527 120.500 0.187 0.000 2.404 98 R HA 0.507 4.847 4.340 0.000 0.000 0.291 98 R C -0.868 175.544 176.300 0.187 0.000 1.025 98 R CA -0.548 55.640 56.100 0.147 0.000 0.991 98 R CB 1.052 31.408 30.300 0.094 0.000 1.053 98 R HN 0.556 nan 8.270 nan 0.000 0.479 99 T N 1.425 116.076 114.554 0.161 0.000 2.758 99 T HA 0.270 4.620 4.350 0.000 0.000 0.285 99 T C -0.470 174.304 174.700 0.123 0.000 0.981 99 T CA -0.435 61.771 62.100 0.177 0.000 0.965 99 T CB 1.175 70.160 68.868 0.195 0.000 0.927 99 T HN 0.407 nan 8.240 nan 0.000 0.448 100 S N 5.566 121.338 115.700 0.121 0.000 2.745 100 S HA 0.410 4.880 4.470 0.000 0.000 0.283 100 S C -2.661 171.989 174.600 0.084 0.000 1.170 100 S CA -1.213 57.040 58.200 0.088 0.000 1.119 100 S CB 1.158 64.407 63.200 0.083 0.000 1.035 100 S HN 0.473 nan 8.310 nan 0.000 0.483 101 P HA 0.365 nan 4.420 nan 0.000 0.276 101 P C -0.768 176.578 177.300 0.078 0.000 1.235 101 P CA -0.395 62.747 63.100 0.070 0.000 0.772 101 P CB 0.656 32.371 31.700 0.025 0.000 0.871 102 K N 1.803 122.261 120.400 0.096 0.000 2.509 102 K HA 0.456 4.776 4.320 0.000 0.000 0.266 102 K C -0.599 176.042 176.600 0.069 0.000 0.987 102 K CA -0.800 55.533 56.287 0.077 0.000 0.868 102 K CB 2.328 34.871 32.500 0.071 0.000 1.421 102 K HN 0.360 nan 8.250 nan 0.000 0.444 103 E N 1.958 122.173 120.200 0.026 0.000 2.186 103 E HA 0.337 4.687 4.350 0.000 0.000 0.255 103 E C -1.024 175.561 176.600 -0.025 0.000 0.881 103 E CA -0.474 55.894 56.400 -0.054 0.000 0.752 103 E CB 1.588 31.222 29.700 -0.110 0.000 1.176 103 E HN 0.262 nan 8.360 nan 0.000 0.421 104 R N 0.813 121.303 120.500 -0.017 0.000 2.799 104 R HA 0.374 4.714 4.340 0.000 0.000 0.270 104 R C -0.634 175.676 176.300 0.016 0.000 1.010 104 R CA -0.921 55.213 56.100 0.056 0.000 0.916 104 R CB 1.697 32.060 30.300 0.106 0.000 1.228 104 R HN 0.478 nan 8.270 nan 0.000 0.469 105 H N 2.193 121.280 119.070 0.028 0.000 2.690 105 H HA 0.209 4.765 4.556 0.000 0.000 0.314 105 H C 0.259 175.607 175.328 0.033 0.000 1.069 105 H CA -0.099 55.964 56.048 0.026 0.000 1.436 105 H CB 0.874 30.642 29.762 0.010 0.000 1.462 105 H HN 0.410 nan 8.280 nan 0.000 0.511 106 I N 0.961 121.604 120.570 0.122 0.000 2.612 106 I HA 0.434 4.604 4.170 0.000 0.000 0.295 106 I C -0.384 175.692 176.117 -0.067 0.000 1.011 106 I CA -0.640 60.691 61.300 0.051 0.000 1.326 106 I CB 1.020 39.114 38.000 0.157 0.000 1.427 106 I HN 0.364 nan 8.210 nan 0.000 0.537 107 I N 5.848 126.250 120.570 -0.280 0.000 2.436 107 I HA 0.472 4.642 4.170 0.000 0.000 0.289 107 I C -0.453 175.405 176.117 -0.432 0.000 1.010 107 I CA -0.919 60.222 61.300 -0.265 0.000 1.098 107 I CB 1.908 39.775 38.000 -0.222 0.000 1.266 107 I HN 0.565 nan 8.210 nan 0.000 0.434 108 V N 2.555 122.323 119.914 -0.243 0.000 2.914 108 V HA 0.926 5.046 4.120 0.000 0.000 0.314 108 V C -0.102 175.911 176.094 -0.135 0.000 1.084 108 V CA -0.754 61.409 62.300 -0.228 0.000 0.963 108 V CB 1.715 33.403 31.823 -0.226 0.000 1.025 108 V HN 0.755 nan 8.190 nan 0.000 0.432 109 A N 2.052 124.803 122.820 -0.114 0.000 2.309 109 A HA 0.765 5.085 4.320 0.000 0.000 0.298 109 A C -0.105 177.366 177.584 -0.189 0.000 1.165 109 A CA -0.315 51.685 52.037 -0.062 0.000 0.821 109 A CB 0.441 19.475 19.000 0.055 0.000 1.102 109 A HN 1.152 nan 8.150 nan 0.000 0.500 110 c N 1.540 119.999 118.600 -0.234 0.000 2.493 110 c HA 0.888 5.458 4.570 0.000 0.000 0.326 110 c C -0.070 173.666 174.090 -0.590 0.000 1.200 110 c CA -0.399 55.570 56.329 -0.599 0.000 1.739 110 c CB 0.933 42.788 42.510 -1.091 0.000 2.300 110 c HN 1.015 nan 8.230 nan 0.000 0.500 111 E N 1.022 120.898 120.200 -0.541 0.000 2.416 111 E HA 0.628 4.978 4.350 0.000 0.000 0.280 111 E C -0.338 176.220 176.600 -0.070 0.000 1.055 111 E CA -0.219 56.067 56.400 -0.190 0.000 0.825 111 E CB 1.350 31.021 29.700 -0.048 0.000 1.312 111 E HN 1.593 nan 8.360 nan 0.000 0.452 112 G N 0.346 109.213 108.800 0.112 0.000 2.685 112 G HA2 0.073 4.033 3.960 0.000 0.000 0.387 112 G HA3 0.073 4.033 3.960 0.000 0.000 0.387 112 G C -0.808 174.189 174.900 0.161 0.000 1.324 112 G CA -0.290 44.869 45.100 0.098 0.000 0.878 112 G HN 1.015 nan 8.290 nan 0.000 0.527 113 S N 1.036 116.797 115.700 0.102 0.000 2.756 113 S HA 0.715 5.185 4.470 0.000 0.000 0.303 113 S C -1.428 173.215 174.600 0.071 0.000 1.135 113 S CA -0.160 58.101 58.200 0.102 0.000 1.066 113 S CB 0.935 64.180 63.200 0.074 0.000 1.008 113 S HN 0.939 nan 8.310 nan 0.000 0.482 114 P HA 0.154 nan 4.420 nan 0.000 0.270 114 P C -1.175 176.217 177.300 0.154 0.000 1.223 114 P CA -0.368 62.809 63.100 0.128 0.000 0.785 114 P CB 0.211 31.975 31.700 0.106 0.000 0.923 115 Y N 2.351 122.681 120.300 0.050 0.000 2.624 115 Y HA 0.317 4.867 4.550 0.000 0.000 0.354 115 Y C 0.233 176.017 175.900 -0.194 0.000 1.051 115 Y CA -0.313 57.734 58.100 -0.088 0.000 1.377 115 Y CB -0.314 38.066 38.460 -0.133 0.000 1.168 115 Y HN 0.225 nan 8.280 nan 0.000 0.525 116 V N 4.101 123.818 119.914 -0.329 0.000 3.102 116 V HA 0.752 4.872 4.120 0.000 0.000 0.312 116 V C -2.944 172.856 176.094 -0.491 0.000 1.135 116 V CA -3.373 58.724 62.300 -0.339 0.000 1.022 116 V CB 2.020 33.743 31.823 -0.168 0.000 1.056 116 V HN 0.454 nan 8.190 nan 0.000 0.436 117 P HA 0.300 nan 4.420 nan 0.000 0.271 117 P C 0.471 177.279 177.300 -0.821 0.000 1.220 117 P CA 0.255 62.850 63.100 -0.841 0.000 0.768 117 P CB 1.079 32.001 31.700 -1.298 0.000 0.848 118 V N -0.172 119.372 119.914 -0.618 0.000 3.562 118 V HA 0.338 4.458 4.120 0.000 0.000 0.270 118 V C 0.152 175.949 176.094 -0.496 0.000 1.418 118 V CA 0.594 62.618 62.300 -0.460 0.000 1.033 118 V CB -0.425 31.128 31.823 -0.450 0.000 0.820 118 V HN 0.438 nan 8.190 nan 0.000 0.441 119 H N -0.198 118.894 119.070 0.037 0.000 2.851 119 H HA 0.512 5.068 4.556 0.000 0.000 0.372 119 H C -1.833 173.614 175.328 0.199 0.000 1.158 119 H CA -0.886 55.274 56.048 0.187 0.000 1.159 119 H CB 2.455 32.246 29.762 0.049 0.000 1.757 119 H HN 0.267 nan 8.280 nan 0.000 0.546 120 F N 1.988 121.988 119.950 0.084 0.000 2.391 120 F HA 0.107 4.634 4.527 0.000 0.000 0.359 120 F C 0.938 176.677 175.800 -0.102 0.000 1.122 120 F CA -0.169 57.748 58.000 -0.139 0.000 1.120 120 F CB 0.703 39.208 39.000 -0.825 0.000 1.142 120 F HN 0.603 nan 8.300 nan 0.000 0.483 121 D N 3.836 123.931 120.400 -0.509 0.000 2.320 121 D HA 0.410 5.050 4.640 0.000 0.000 0.228 121 D C -0.188 175.970 176.300 -0.237 0.000 0.978 121 D CA 1.106 54.941 54.000 -0.275 0.000 0.905 121 D CB 0.421 41.071 40.800 -0.250 0.000 1.051 121 D HN 0.612 nan 8.370 nan 0.000 0.471 122 A N -1.125 121.419 122.820 -0.460 0.000 2.511 122 A HA 0.601 4.921 4.320 0.000 0.000 0.293 122 A C -1.341 176.163 177.584 -0.133 0.000 1.098 122 A CA -0.181 51.777 52.037 -0.132 0.000 0.643 122 A CB 0.890 19.847 19.000 -0.072 0.000 1.302 122 A HN 0.310 nan 8.150 nan 0.000 0.446 123 S N -0.867 114.887 115.700 0.090 0.000 2.599 123 S HA 0.843 5.313 4.470 0.000 0.000 0.287 123 S C -0.604 174.046 174.600 0.083 0.000 1.105 123 S CA -0.059 58.212 58.200 0.118 0.000 0.899 123 S CB 1.189 64.533 63.200 0.240 0.000 1.100 123 S HN 2.234 nan 8.310 nan 0.000 0.482 124 V N -0.952 119.019 119.914 0.096 0.000 2.604 124 V HA 0.635 4.755 4.120 0.000 0.000 0.305 124 V C -0.156 176.003 176.094 0.107 0.000 1.043 124 V CA -0.845 61.495 62.300 0.067 0.000 0.888 124 V CB 1.228 33.055 31.823 0.007 0.000 0.995 124 V HN 1.121 nan 8.190 nan 0.000 0.429 125 E N 2.346 122.588 120.200 0.070 0.000 2.452 125 E HA 0.015 4.365 4.350 0.000 0.000 0.261 125 E C -0.432 176.231 176.600 0.106 0.000 0.987 125 E CA -0.007 56.441 56.400 0.079 0.000 0.926 125 E CB 0.662 30.390 29.700 0.046 0.000 0.934 125 E HN 0.939 nan 8.360 nan 0.000 0.452 126 D N 1.976 122.461 120.400 0.143 0.000 2.350 126 D HA 0.181 4.821 4.640 0.000 0.000 0.249 126 D C -1.179 175.172 176.300 0.084 0.000 1.119 126 D CA 0.243 54.347 54.000 0.174 0.000 0.886 126 D CB 1.042 41.925 40.800 0.138 0.000 1.195 126 D HN 0.224 nan 8.370 nan 0.000 0.437 127 S N 1.612 117.352 115.700 0.067 0.000 2.579 127 S HA 0.461 4.931 4.470 0.000 0.000 0.272 127 S C -0.352 174.266 174.600 0.031 0.000 1.141 127 S CA -0.731 57.489 58.200 0.033 0.000 0.843 127 S CB 1.017 64.221 63.200 0.007 0.000 1.122 127 S HN 0.476 nan 8.310 nan 0.000 0.468 128 T N 0.000 114.567 114.554 0.022 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.111 62.100 0.019 0.000 1.349 128 T CB 0.000 68.876 68.868 0.014 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658