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 2av9_1_B DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEXG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.243 176.300 -0.095 0.000 0.893 6 R CA 0.000 55.878 56.100 -0.370 0.000 0.921 6 R CB 0.000 29.919 30.300 -0.636 0.000 0.687 7 P HA 0.137 nan 4.420 nan 0.000 0.267 7 P C -0.820 176.701 177.300 0.368 0.000 1.200 7 P CA -0.089 63.141 63.100 0.216 0.000 0.772 7 P CB 0.535 32.444 31.700 0.347 0.000 0.855 8 L N 2.125 123.603 121.223 0.425 0.000 2.322 8 L HA 0.424 4.764 4.340 0.000 0.000 0.269 8 L C 1.850 178.986 176.870 0.443 0.000 1.012 8 L CA -0.881 54.210 54.840 0.418 0.000 0.815 8 L CB 1.493 43.664 42.059 0.187 0.000 1.295 8 L HN 0.319 nan 8.230 nan 0.000 0.438 9 R N 0.778 121.253 120.500 -0.041 0.000 2.103 9 R HA -0.174 4.166 4.340 0.000 0.000 0.242 9 R C 1.694 178.141 176.300 0.246 0.000 1.142 9 R CA 1.854 57.827 56.100 -0.212 0.000 0.960 9 R CB -0.108 29.863 30.300 -0.547 0.000 0.858 9 R HN 0.669 nan 8.270 nan 0.000 0.439 10 E N 0.932 121.207 120.200 0.125 0.000 2.472 10 E HA -0.219 4.131 4.350 0.000 0.000 0.200 10 E C 0.833 177.510 176.600 0.128 0.000 1.046 10 E CA 1.016 57.493 56.400 0.128 0.000 0.871 10 E CB -0.105 29.621 29.700 0.044 0.000 0.806 10 E HN 0.527 nan 8.360 nan 0.000 0.533 11 Q N -0.274 119.604 119.800 0.131 0.000 2.365 11 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 11 Q C -0.499 175.210 176.000 -0.485 0.000 0.929 11 Q CA 0.273 55.988 55.803 -0.146 0.000 0.948 11 Q CB 0.066 28.693 28.738 -0.185 0.000 1.043 11 Q HN 0.282 nan 8.270 nan 0.000 0.505 12 Y N -1.466 118.886 120.300 0.086 0.000 2.602 12 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 12 Y C 0.614 176.443 175.900 -0.118 0.000 1.029 12 Y CA -0.924 57.132 58.100 -0.074 0.000 1.080 12 Y CB 1.279 39.607 38.460 -0.219 0.000 1.284 12 Y HN -0.203 nan 8.280 nan 0.000 0.485 13 L N -0.211 120.961 121.223 -0.084 0.000 2.672 13 L HA 0.232 4.572 4.340 0.000 0.000 0.236 13 L C -0.554 176.260 176.870 -0.094 0.000 1.092 13 L CA 0.254 55.073 54.840 -0.035 0.000 0.887 13 L CB 0.496 42.547 42.059 -0.013 0.000 1.168 13 L HN 0.659 nan 8.230 nan 0.000 0.502 14 H N -0.580 118.173 119.070 -0.527 0.000 2.771 14 H HA 0.547 5.103 4.556 0.000 0.000 0.361 14 H C -1.547 173.372 175.328 -0.683 0.000 1.108 14 H CA -0.600 55.213 56.048 -0.392 0.000 1.201 14 H CB 1.466 31.054 29.762 -0.289 0.000 1.681 14 H HN -0.210 nan 8.280 nan 0.000 0.534 15 F N 2.442 122.111 119.950 -0.468 0.000 2.565 15 F HA 0.429 4.956 4.527 0.000 0.000 0.313 15 F C -0.457 175.157 175.800 -0.309 0.000 1.091 15 F CA -0.699 57.146 58.000 -0.259 0.000 0.915 15 F CB 2.351 41.260 39.000 -0.151 0.000 1.208 15 F HN 0.512 nan 8.300 nan 0.000 0.453 16 Q N 4.048 123.861 119.800 0.022 0.000 2.315 16 Q HA 0.474 4.814 4.340 0.000 0.000 0.273 16 Q C -2.973 173.034 176.000 0.012 0.000 1.053 16 Q CA -2.168 53.642 55.803 0.012 0.000 0.817 16 Q CB 3.153 31.924 28.738 0.054 0.000 1.326 16 Q HN 0.307 nan 8.270 nan 0.000 0.423 17 P HA 0.329 nan 4.420 nan 0.000 0.274 17 P C -0.835 176.402 177.300 -0.106 0.000 1.231 17 P CA -0.014 63.059 63.100 -0.045 0.000 0.790 17 P CB 0.825 32.505 31.700 -0.033 0.000 0.951 18 I N 0.582 121.032 120.570 -0.201 0.000 2.571 18 I HA 0.203 4.373 4.170 0.000 0.000 0.289 18 I C 0.258 176.194 176.117 -0.303 0.000 1.115 18 I CA -0.793 60.301 61.300 -0.343 0.000 1.045 18 I CB 2.157 39.710 38.000 -0.746 0.000 1.238 18 I HN 0.302 nan 8.210 nan 0.000 0.424 19 S N 2.778 118.384 115.700 -0.157 0.000 2.646 19 S HA 0.655 5.125 4.470 0.000 0.000 0.276 19 S C 0.154 174.782 174.600 0.047 0.000 1.222 19 S CA -0.583 57.591 58.200 -0.042 0.000 1.014 19 S CB 1.636 64.844 63.200 0.013 0.000 0.991 19 S HN 0.702 nan 8.310 nan 0.000 0.533 20 T N -0.174 114.471 114.554 0.151 0.000 2.862 20 T HA 0.623 4.973 4.350 0.000 0.000 0.276 20 T C -0.188 174.757 174.700 0.407 0.000 0.974 20 T CA -0.994 61.293 62.100 0.311 0.000 0.966 20 T CB 0.419 69.483 68.868 0.327 0.000 1.072 20 T HN 0.740 nan 8.240 nan 0.000 0.538 21 R N -0.594 120.142 120.500 0.394 0.000 2.803 21 R HA 0.294 4.634 4.340 0.000 0.000 0.276 21 R C 0.934 177.293 176.300 0.098 0.000 0.978 21 R CA -1.035 55.251 56.100 0.311 0.000 0.939 21 R CB 1.343 31.752 30.300 0.180 0.000 1.179 21 R HN 0.882 nan 8.270 nan 0.000 0.472 22 W N 1.941 122.920 121.300 -0.536 0.000 2.318 22 W HA -0.270 4.390 4.660 0.000 0.000 0.313 22 W C 0.994 177.310 176.519 -0.339 0.000 1.221 22 W CA 1.910 58.662 57.345 -0.989 0.000 1.266 22 W CB 0.060 29.090 29.460 -0.717 0.000 1.150 22 W HN 0.663 nan 8.180 nan 0.000 0.496 23 H N 1.231 120.111 119.070 -0.318 0.000 2.533 23 H HA 0.046 4.602 4.556 0.000 0.000 0.271 23 H C 1.408 176.589 175.328 -0.245 0.000 1.000 23 H CA 1.031 56.859 56.048 -0.366 0.000 1.149 23 H CB -0.627 29.040 29.762 -0.157 0.000 1.375 23 H HN 0.032 nan 8.280 nan 0.000 0.582 24 D N -0.281 120.003 120.400 -0.194 0.000 2.182 24 D HA -0.136 4.504 4.640 0.000 0.000 0.201 24 D C 0.189 176.347 176.300 -0.237 0.000 0.986 24 D CA 0.676 54.562 54.000 -0.190 0.000 0.847 24 D CB -0.168 40.605 40.800 -0.045 0.000 0.942 24 D HN 0.322 nan 8.370 nan 0.000 0.467 25 N N 2.036 120.574 118.700 -0.270 0.000 2.492 25 N HA 0.038 4.778 4.740 0.000 0.000 0.262 25 N C 0.122 175.469 175.510 -0.272 0.000 1.202 25 N CA 0.035 52.941 53.050 -0.240 0.000 0.926 25 N CB 0.924 39.229 38.487 -0.303 0.000 1.078 25 N HN 0.196 nan 8.380 nan 0.000 0.454 26 D N 0.113 120.392 120.400 -0.202 0.000 2.539 26 D HA 0.111 4.751 4.640 0.000 0.000 0.280 26 D C 1.419 177.585 176.300 -0.224 0.000 1.208 26 D CA -0.595 53.266 54.000 -0.231 0.000 1.088 26 D CB 0.313 40.966 40.800 -0.246 0.000 1.149 26 D HN 0.393 nan 8.370 nan 0.000 0.596 27 I N -1.079 119.319 120.570 -0.288 0.000 2.399 27 I HA -0.304 3.866 4.170 0.000 0.000 0.254 27 I C 0.740 176.757 176.117 -0.168 0.000 1.146 27 I CA 1.261 62.396 61.300 -0.276 0.000 1.412 27 I CB -0.044 37.742 38.000 -0.358 0.000 1.076 27 I HN 0.275 nan 8.210 nan 0.000 0.432 28 Y N 0.453 120.711 120.300 -0.071 0.000 2.461 28 Y HA 0.312 4.862 4.550 0.000 0.000 0.277 28 Y C 1.755 177.583 175.900 -0.121 0.000 1.182 28 Y CA 0.008 58.075 58.100 -0.054 0.000 1.276 28 Y CB -0.264 38.191 38.460 -0.008 0.000 1.087 28 Y HN 0.283 nan 8.280 nan 0.000 0.519 29 G N -0.754 107.997 108.800 -0.080 0.000 2.175 29 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 29 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 29 G C 0.042 174.679 174.900 -0.437 0.000 0.982 29 G CA 0.066 45.014 45.100 -0.253 0.000 0.641 29 G HN 0.425 nan 8.290 nan 0.000 0.527 30 H N -0.988 118.096 119.070 0.023 0.000 2.771 30 H HA 0.539 5.095 4.556 0.000 0.000 0.367 30 H C 0.168 175.504 175.328 0.013 0.000 1.172 30 H CA -0.630 55.441 56.048 0.039 0.000 1.186 30 H CB 1.747 31.548 29.762 0.065 0.000 1.790 30 H HN 0.062 nan 8.280 nan 0.000 0.556 31 V N 2.679 122.712 119.914 0.198 0.000 2.540 31 V HA -0.120 4.000 4.120 0.000 0.000 0.297 31 V C 1.148 177.308 176.094 0.111 0.000 1.024 31 V CA 0.238 62.589 62.300 0.086 0.000 1.105 31 V CB -0.191 31.649 31.823 0.028 0.000 0.938 31 V HN 0.662 nan 8.190 nan 0.000 0.482 32 N N 4.253 122.942 118.700 -0.019 0.000 2.381 32 N HA 0.003 4.743 4.740 0.000 0.000 0.241 32 N C 0.889 176.414 175.510 0.025 0.000 1.279 32 N CA 0.134 53.155 53.050 -0.049 0.000 0.896 32 N CB 0.634 39.037 38.487 -0.140 0.000 1.118 32 N HN 0.776 nan 8.380 nan 0.000 0.438 33 N N 1.058 119.699 118.700 -0.097 0.000 2.446 33 N HA -0.032 4.708 4.740 0.000 0.000 0.179 33 N C 1.372 176.945 175.510 0.105 0.000 1.054 33 N CA 0.126 53.067 53.050 -0.181 0.000 0.905 33 N CB 0.206 38.278 38.487 -0.691 0.000 0.973 33 N HN 0.191 nan 8.380 nan 0.000 0.448 34 V N 0.599 120.544 119.914 0.052 0.000 2.453 34 V HA -0.165 3.955 4.120 0.000 0.000 0.247 34 V C 2.040 178.151 176.094 0.028 0.000 1.048 34 V CA 1.757 64.114 62.300 0.095 0.000 1.049 34 V CB -0.855 30.961 31.823 -0.012 0.000 0.672 34 V HN 0.389 nan 8.190 nan 0.000 0.457 35 T N -0.440 114.056 114.554 -0.096 0.000 2.849 35 T HA -0.229 4.121 4.350 0.000 0.000 0.270 35 T C 1.713 176.031 174.700 -0.637 0.000 1.066 35 T CA 1.737 63.622 62.100 -0.358 0.000 1.130 35 T CB -0.408 68.167 68.868 -0.488 0.000 0.864 35 T HN 0.484 nan 8.240 nan 0.000 0.481 36 Y N 0.170 120.095 120.300 -0.625 0.000 2.207 36 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 36 Y C 2.072 177.308 175.900 -1.106 0.000 1.156 36 Y CA 0.531 58.123 58.100 -0.845 0.000 1.182 36 Y CB -0.979 37.025 38.460 -0.760 0.000 0.979 36 Y HN 0.354 nan 8.280 nan 0.000 0.521 37 Y N -1.077 118.916 120.300 -0.512 0.000 2.352 37 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 37 Y C 2.474 178.220 175.900 -0.257 0.000 1.136 37 Y CA 0.695 58.533 58.100 -0.436 0.000 1.227 37 Y CB -0.624 37.720 38.460 -0.194 0.000 0.991 37 Y HN 0.095 nan 8.280 nan 0.000 0.545 38 A N -0.017 122.745 122.820 -0.097 0.000 1.930 38 A HA -0.130 4.190 4.320 0.000 0.000 0.217 38 A C 1.859 179.533 177.584 0.150 0.000 1.175 38 A CA 1.276 53.306 52.037 -0.013 0.000 0.627 38 A CB -0.932 18.029 19.000 -0.064 0.000 0.815 38 A HN 0.365 nan 8.150 nan 0.000 0.443 39 F N -0.583 119.291 119.950 -0.127 0.000 2.102 39 F HA -0.077 4.450 4.527 0.000 0.000 0.298 39 F C 2.163 178.026 175.800 0.104 0.000 1.105 39 F CA 0.250 58.211 58.000 -0.065 0.000 1.239 39 F CB -1.549 37.354 39.000 -0.163 0.000 0.991 39 F HN 0.222 nan 8.300 nan 0.000 0.474 40 F N 0.955 121.025 119.950 0.200 0.000 2.065 40 F HA -0.227 4.300 4.527 0.000 0.000 0.298 40 F C 2.344 178.230 175.800 0.144 0.000 1.112 40 F CA 1.273 59.376 58.000 0.172 0.000 1.212 40 F CB -1.528 37.583 39.000 0.186 0.000 0.975 40 F HN 0.008 nan 8.300 nan 0.000 0.476 41 D N -0.700 119.815 120.400 0.193 0.000 2.144 41 D HA -0.112 4.528 4.640 0.000 0.000 0.200 41 D C 2.299 178.687 176.300 0.147 0.000 0.978 41 D CA 1.733 55.772 54.000 0.064 0.000 0.833 41 D CB -0.744 40.038 40.800 -0.028 0.000 0.961 41 D HN 0.198 nan 8.370 nan 0.000 0.470 42 T N 0.435 115.087 114.554 0.164 0.000 2.777 42 T HA -0.081 4.269 4.350 0.000 0.000 0.266 42 T C 1.990 176.775 174.700 0.142 0.000 1.040 42 T CA 1.374 63.560 62.100 0.144 0.000 1.141 42 T CB -0.233 68.719 68.868 0.141 0.000 0.868 42 T HN 0.183 nan 8.240 nan 0.000 0.444 43 A N 0.815 123.732 122.820 0.162 0.000 1.877 43 A HA -0.026 4.294 4.320 0.000 0.000 0.216 43 A C 2.567 180.232 177.584 0.135 0.000 1.186 43 A CA 1.284 53.410 52.037 0.148 0.000 0.620 43 A CB -0.930 18.161 19.000 0.152 0.000 0.822 43 A HN 0.349 nan 8.150 nan 0.000 0.443 44 V N 0.832 120.809 119.914 0.105 0.000 2.379 44 V HA -0.182 3.938 4.120 0.000 0.000 0.245 44 V C 2.166 178.345 176.094 0.143 0.000 1.044 44 V CA 1.943 64.237 62.300 -0.010 0.000 1.036 44 V CB -0.842 30.800 31.823 -0.300 0.000 0.664 44 V HN 0.540 nan 8.190 nan 0.000 0.453 45 N N -0.080 118.729 118.700 0.182 0.000 2.270 45 N HA -0.111 4.629 4.740 0.000 0.000 0.181 45 N C 1.880 177.479 175.510 0.148 0.000 1.016 45 N CA 1.668 54.832 53.050 0.191 0.000 0.870 45 N CB -0.471 38.122 38.487 0.177 0.000 0.979 45 N HN 0.417 nan 8.380 nan 0.000 0.431 46 T N 0.622 115.261 114.554 0.142 0.000 2.652 46 T HA -0.175 4.175 4.350 0.000 0.000 0.267 46 T C 1.707 176.485 174.700 0.131 0.000 1.039 46 T CA 1.077 63.253 62.100 0.127 0.000 1.153 46 T CB -0.517 68.436 68.868 0.141 0.000 0.863 46 T HN 0.269 nan 8.240 nan 0.000 0.428 47 Y N 1.924 122.238 120.300 0.024 0.000 2.081 47 Y HA -0.166 4.384 4.550 -0.000 0.000 0.280 47 Y C 2.104 177.993 175.900 -0.018 0.000 1.163 47 Y CA 1.285 59.346 58.100 -0.065 0.000 1.135 47 Y CB -0.643 37.679 38.460 -0.230 0.000 0.970 47 Y HN 0.120 nan 8.280 nan 0.000 0.498 48 L N -0.365 120.923 121.223 0.108 0.000 2.043 48 L HA -0.293 4.047 4.340 0.000 0.000 0.212 48 L C 2.490 179.342 176.870 -0.030 0.000 1.075 48 L CA 1.774 56.644 54.840 0.050 0.000 0.752 48 L CB -0.699 41.483 42.059 0.205 0.000 0.891 48 L HN 0.313 nan 8.230 nan 0.000 0.432 49 I N -0.381 120.193 120.570 0.006 0.000 2.226 49 I HA -0.260 3.911 4.170 0.000 0.000 0.245 49 I C 2.304 178.390 176.117 -0.051 0.000 1.100 49 I CA 1.393 62.690 61.300 -0.004 0.000 1.374 49 I CB -0.166 37.850 38.000 0.026 0.000 1.057 49 I HN 0.295 nan 8.210 nan 0.000 0.413 50 E N -0.452 119.695 120.200 -0.089 0.000 2.299 50 E HA -0.053 4.297 4.350 0.000 0.000 0.193 50 E C 1.800 178.291 176.600 -0.181 0.000 0.998 50 E CA 0.340 56.678 56.400 -0.104 0.000 0.851 50 E CB 0.309 29.970 29.700 -0.064 0.000 0.795 50 E HN 0.145 nan 8.360 nan 0.000 0.492 51 R N -1.396 118.918 120.500 -0.311 0.000 2.582 51 R HA 0.133 4.473 4.340 0.000 0.000 0.285 51 R C 1.687 177.824 176.300 -0.272 0.000 0.940 51 R CA 0.480 56.353 56.100 -0.378 0.000 1.072 51 R CB 0.637 30.444 30.300 -0.823 0.000 1.527 51 R HN 0.292 nan 8.270 nan 0.000 0.538 52 G N -0.012 108.666 108.800 -0.204 0.000 2.572 52 G HA2 0.387 4.347 3.960 0.000 0.000 0.216 52 G HA3 0.387 4.347 3.960 0.000 0.000 0.216 52 G C 0.754 175.602 174.900 -0.088 0.000 1.133 52 G CA 0.810 45.841 45.100 -0.115 0.000 0.791 52 G HN 0.907 nan 8.290 nan 0.000 0.538 53 G N -3.156 105.597 108.800 -0.077 0.000 2.570 53 G HA2 0.293 4.253 3.960 0.000 0.000 0.686 53 G HA3 0.293 4.253 3.960 0.000 0.000 0.686 53 G C 0.733 175.608 174.900 -0.041 0.000 1.257 53 G CA -0.410 44.654 45.100 -0.059 0.000 0.846 53 G HN 1.160 nan 8.290 nan 0.000 0.627 54 L N -1.117 120.087 121.223 -0.032 0.000 2.093 54 L HA 0.359 4.699 4.340 0.000 0.000 0.208 54 L C 3.083 179.944 176.870 -0.014 0.000 1.085 54 L CA 3.338 58.166 54.840 -0.020 0.000 0.755 54 L CB -2.009 40.041 42.059 -0.016 0.000 0.904 54 L HN 1.914 nan 8.230 nan 0.000 0.435 55 D N -0.145 120.243 120.400 -0.020 0.000 2.149 55 D HA -0.180 4.460 4.640 0.000 0.000 0.198 55 D C 1.979 178.278 176.300 -0.002 0.000 0.990 55 D CA 1.563 55.556 54.000 -0.013 0.000 0.839 55 D CB -0.261 40.525 40.800 -0.025 0.000 0.948 55 D HN 0.503 nan 8.370 nan 0.000 0.460 56 I N 0.789 121.353 120.570 -0.009 0.000 2.202 56 I HA -0.123 4.047 4.170 0.000 0.000 0.242 56 I C 3.387 179.516 176.117 0.020 0.000 1.091 56 I CA 1.867 63.178 61.300 0.018 0.000 1.368 56 I CB -1.335 36.675 38.000 0.015 0.000 1.058 56 I HN 0.527 nan 8.210 nan 0.000 0.410 57 Q N 0.387 120.190 119.800 0.005 0.000 2.230 57 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 57 Q C 2.239 178.245 176.000 0.010 0.000 0.963 57 Q CA 1.534 57.340 55.803 0.006 0.000 0.866 57 Q CB -1.230 27.504 28.738 -0.005 0.000 0.931 57 Q HN 0.612 nan 8.270 nan 0.000 0.452 58 G N -2.009 106.796 108.800 0.009 0.000 2.986 58 G HA2 0.397 4.357 3.960 0.000 0.000 0.213 58 G HA3 0.397 4.357 3.960 0.000 0.000 0.213 58 G C 1.241 176.150 174.900 0.015 0.000 1.156 58 G CA 0.542 45.648 45.100 0.010 0.000 0.763 58 G HN 1.604 nan 8.290 nan 0.000 0.547 59 G N 0.186 108.998 108.800 0.020 0.000 2.132 59 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 59 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 59 G C 0.736 175.652 174.900 0.026 0.000 0.989 59 G CA 0.596 45.712 45.100 0.026 0.000 0.676 59 G HN 0.486 nan 8.290 nan 0.000 0.522 60 E N -1.053 119.161 120.200 0.023 0.000 2.216 60 E HA 0.195 4.545 4.350 0.000 0.000 0.192 60 E C 0.786 177.406 176.600 0.034 0.000 0.988 60 E CA 0.962 57.376 56.400 0.023 0.000 0.834 60 E CB 0.322 30.031 29.700 0.016 0.000 0.772 60 E HN 0.376 nan 8.360 nan 0.000 0.479 61 V N 2.181 122.122 119.914 0.044 0.000 2.495 61 V HA 0.373 4.493 4.120 0.000 0.000 0.298 61 V C -0.197 175.961 176.094 0.108 0.000 1.031 61 V CA -0.726 61.620 62.300 0.076 0.000 0.871 61 V CB 1.528 33.392 31.823 0.068 0.000 0.988 61 V HN 0.108 nan 8.190 nan 0.000 0.432 62 I N 1.388 122.033 120.570 0.125 0.000 2.828 62 I HA 0.988 5.158 4.170 0.000 0.000 0.302 62 I C 0.172 176.320 176.117 0.051 0.000 1.101 62 I CA -0.752 60.605 61.300 0.094 0.000 1.031 62 I CB 2.443 40.461 38.000 0.029 0.000 1.231 62 I HN 0.628 nan 8.210 nan 0.000 0.427 63 G N 4.999 113.706 108.800 -0.155 0.000 2.348 63 G HA2 0.655 4.615 3.960 0.000 0.000 0.312 63 G HA3 0.655 4.615 3.960 0.000 0.000 0.312 63 G C -0.978 173.627 174.900 -0.492 0.000 1.126 63 G CA -0.724 43.937 45.100 -0.731 0.000 0.865 63 G HN 0.594 nan 8.290 nan 0.000 0.474 64 L N 1.998 123.047 121.223 -0.291 0.000 2.346 64 L HA 0.370 4.710 4.340 0.000 0.000 0.276 64 L C -0.064 176.895 176.870 0.148 0.000 1.006 64 L CA -1.177 53.639 54.840 -0.039 0.000 0.817 64 L CB 2.328 44.369 42.059 -0.030 0.000 1.272 64 L HN 0.167 nan 8.230 nan 0.000 0.421 65 V N 3.675 123.714 119.914 0.208 0.000 2.470 65 V HA 0.017 4.137 4.120 0.000 0.000 0.276 65 V C 0.908 177.070 176.094 0.114 0.000 1.040 65 V CA -0.041 62.393 62.300 0.223 0.000 1.008 65 V CB 1.321 33.193 31.823 0.082 0.000 0.990 65 V HN 0.701 nan 8.190 nan 0.000 0.477 66 V N 1.693 121.679 119.914 0.120 0.000 3.645 66 V HA 0.430 4.550 4.120 0.000 0.000 0.275 66 V C 0.515 176.646 176.094 0.061 0.000 1.356 66 V CA 0.692 63.032 62.300 0.065 0.000 1.051 66 V CB 0.162 32.013 31.823 0.047 0.000 0.828 66 V HN 0.856 nan 8.190 nan 0.000 0.441 67 S N 0.128 115.887 115.700 0.098 0.000 2.567 67 S HA 0.826 5.296 4.470 0.000 0.000 0.270 67 S C -0.670 174.030 174.600 0.166 0.000 1.152 67 S CA 0.146 58.401 58.200 0.091 0.000 0.835 67 S CB 1.836 65.080 63.200 0.075 0.000 1.115 67 S HN 1.623 nan 8.310 nan 0.000 0.459 68 S N -0.166 115.626 115.700 0.154 0.000 2.567 68 S HA 0.913 5.383 4.470 0.000 0.000 0.270 68 S C -0.866 173.904 174.600 0.283 0.000 1.152 68 S CA -0.246 58.123 58.200 0.280 0.000 0.835 68 S CB 1.046 64.410 63.200 0.274 0.000 1.115 68 S HN 2.259 nan 8.310 nan 0.000 0.459 69 S N -0.556 115.388 115.700 0.407 0.000 2.615 69 S HA 0.860 5.330 4.470 0.000 0.000 0.269 69 S C -1.231 173.540 174.600 0.285 0.000 1.161 69 S CA -0.847 57.563 58.200 0.350 0.000 0.817 69 S CB 1.277 64.578 63.200 0.168 0.000 1.131 69 S HN 1.869 nan 8.310 nan 0.000 0.467 70 C N 1.342 120.700 119.300 0.096 0.000 3.006 70 C HA 0.650 5.110 4.460 0.000 0.000 0.359 70 C C -2.006 172.731 174.990 -0.422 0.000 1.103 70 C CA -0.333 58.528 59.018 -0.261 0.000 1.286 70 C CB 0.740 28.046 27.740 -0.723 0.000 1.694 70 C HN 0.956 nan 8.230 nan 0.000 0.511 71 D N 3.359 123.423 120.400 -0.561 0.000 2.192 71 D HA 0.426 5.066 4.640 0.000 0.000 0.246 71 D C -1.381 174.220 176.300 -1.164 0.000 1.042 71 D CA 0.023 53.619 54.000 -0.674 0.000 0.847 71 D CB 1.512 41.969 40.800 -0.572 0.000 1.186 71 D HN 0.543 nan 8.370 nan 0.000 0.461 72 Y N 1.150 120.980 120.300 -0.783 0.000 2.328 72 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 72 Y C 0.295 175.888 175.900 -0.512 0.000 0.960 72 Y CA -0.851 56.840 58.100 -0.683 0.000 1.134 72 Y CB 0.934 39.083 38.460 -0.519 0.000 1.166 72 Y HN 0.282 nan 8.280 nan 0.000 0.464 73 F N 0.522 120.496 119.950 0.040 0.000 2.557 73 F HA 0.595 5.122 4.527 0.000 0.000 0.278 73 F C 0.862 176.669 175.800 0.012 0.000 1.051 73 F CA -0.171 57.839 58.000 0.016 0.000 1.357 73 F CB 0.097 39.096 39.000 -0.003 0.000 1.104 73 F HN 0.458 nan 8.300 nan 0.000 0.654 74 A N 0.913 123.855 122.820 0.203 0.000 2.486 74 A HA 0.690 5.010 4.320 0.000 0.000 0.300 74 A C -2.795 174.829 177.584 0.067 0.000 1.048 74 A CA -1.460 50.639 52.037 0.104 0.000 0.696 74 A CB 1.046 20.112 19.000 0.109 0.000 1.278 74 A HN -0.130 nan 8.150 nan 0.000 0.405 75 P HA 0.530 nan 4.420 nan 0.000 0.278 75 P C -0.682 176.636 177.300 0.031 0.000 1.258 75 P CA -0.233 62.812 63.100 -0.092 0.000 0.811 75 P CB 1.368 32.718 31.700 -0.583 0.000 1.063 76 V N 0.322 120.330 119.914 0.156 0.000 2.864 76 V HA 0.798 4.918 4.120 0.000 0.000 0.314 76 V C 0.038 176.289 176.094 0.263 0.000 1.073 76 V CA -0.732 61.676 62.300 0.181 0.000 0.956 76 V CB 1.683 33.585 31.823 0.131 0.000 1.023 76 V HN 0.901 nan 8.190 nan 0.000 0.435 77 A N 2.173 125.127 122.820 0.224 0.000 2.515 77 A HA 0.784 5.104 4.320 0.000 0.000 0.298 77 A C -1.047 176.645 177.584 0.181 0.000 1.059 77 A CA -0.602 51.563 52.037 0.215 0.000 0.698 77 A CB 1.226 20.351 19.000 0.209 0.000 1.289 77 A HN 0.884 nan 8.150 nan 0.000 0.404 78 F N 3.601 123.582 119.950 0.052 0.000 2.607 78 F HA 0.417 4.944 4.527 0.000 0.000 0.374 78 F C -1.341 174.525 175.800 0.110 0.000 1.104 78 F CA -0.695 57.357 58.000 0.086 0.000 1.296 78 F CB 1.009 40.066 39.000 0.094 0.000 1.085 78 F HN 0.336 nan 8.300 nan 0.000 0.584 79 P HA 0.084 nan 4.420 nan 0.000 0.262 79 P C -0.961 176.154 177.300 -0.309 0.000 1.651 79 P CA -0.040 62.476 63.100 -0.974 0.000 1.119 79 P CB 0.188 31.145 31.700 -1.238 0.000 1.552 80 Q N 0.922 120.650 119.800 -0.119 0.000 2.386 80 Q HA 0.086 4.426 4.340 0.000 0.000 0.282 80 Q C 0.338 176.328 176.000 -0.016 0.000 1.050 80 Q CA 0.546 56.327 55.803 -0.037 0.000 0.918 80 Q CB 0.904 29.659 28.738 0.028 0.000 1.266 80 Q HN 0.155 nan 8.270 nan 0.000 0.423 81 R N 2.306 122.795 120.500 -0.018 0.000 2.532 81 R HA 0.457 4.798 4.340 0.000 0.000 0.295 81 R C -0.977 175.318 176.300 -0.009 0.000 0.968 81 R CA -0.540 55.546 56.100 -0.023 0.000 0.916 81 R CB 0.840 31.121 30.300 -0.032 0.000 1.124 81 R HN 0.527 nan 8.270 nan 0.000 0.463 82 I N 2.654 123.200 120.570 -0.039 0.000 2.603 82 I HA 0.298 4.468 4.170 0.000 0.000 0.300 82 I C 0.178 176.288 176.117 -0.011 0.000 1.017 82 I CA -0.506 60.787 61.300 -0.013 0.000 1.098 82 I CB 1.901 39.864 38.000 -0.063 0.000 1.279 82 I HN 0.788 nan 8.210 nan 0.000 0.437 86 L N 1.038 122.109 121.223 -0.252 0.000 2.422 86 L HA 1.019 5.359 4.340 0.000 0.000 0.264 86 L C -0.245 176.654 176.870 0.050 0.000 0.984 86 L CA -0.745 54.061 54.840 -0.056 0.000 0.819 86 L CB 2.030 44.028 42.059 -0.102 0.000 1.330 86 L HN 1.021 nan 8.230 nan 0.000 0.410 87 R N 2.774 123.333 120.500 0.098 0.000 2.781 87 R HA 0.852 5.192 4.340 0.000 0.000 0.269 87 R C -1.930 174.356 176.300 -0.025 0.000 1.025 87 R CA -1.009 55.083 56.100 -0.014 0.000 0.914 87 R CB 1.638 31.898 30.300 -0.068 0.000 1.236 87 R HN 0.346 nan 8.270 nan 0.000 0.465 88 V N 1.526 121.405 119.914 -0.057 0.000 2.398 88 V HA 0.482 4.602 4.120 0.000 0.000 0.286 88 V C 0.630 176.666 176.094 -0.097 0.000 1.026 88 V CA 0.118 62.370 62.300 -0.079 0.000 0.868 88 V CB 1.047 32.826 31.823 -0.074 0.000 0.982 88 V HN 1.025 nan 8.190 nan 0.000 0.443 89 A N 5.220 127.969 122.820 -0.119 0.000 1.972 89 A HA 0.535 4.855 4.320 0.000 0.000 0.219 89 A C 1.410 178.938 177.584 -0.092 0.000 1.467 89 A CA 0.957 52.934 52.037 -0.099 0.000 0.631 89 A CB -0.185 18.759 19.000 -0.093 0.000 1.143 89 A HN 0.869 nan 8.150 nan 0.000 0.502 90 R N -0.555 119.882 120.500 -0.105 0.000 2.460 90 R HA 0.708 5.048 4.340 0.000 0.000 0.303 90 R C -1.181 175.061 176.300 -0.097 0.000 0.968 90 R CA -0.361 55.688 56.100 -0.084 0.000 0.889 90 R CB 0.383 30.641 30.300 -0.070 0.000 1.123 90 R HN 0.792 nan 8.270 nan 0.000 0.455 91 L N 2.339 123.523 121.223 -0.065 0.000 2.388 91 L HA 0.718 5.058 4.340 0.000 0.000 0.267 91 L C 0.537 177.392 176.870 -0.024 0.000 0.995 91 L CA -0.280 54.530 54.840 -0.050 0.000 0.864 91 L CB 1.698 43.732 42.059 -0.042 0.000 1.216 91 L HN 0.901 nan 8.230 nan 0.000 0.430 92 G N 2.575 111.370 108.800 -0.009 0.000 2.543 92 G HA2 0.150 4.110 3.960 0.000 0.000 0.267 92 G HA3 0.150 4.110 3.960 0.000 0.000 0.267 92 G C 0.503 175.414 174.900 0.020 0.000 1.406 92 G CA -0.368 44.735 45.100 0.005 0.000 1.048 92 G HN 0.562 nan 8.290 nan 0.000 0.548 93 N N -0.419 118.295 118.700 0.023 0.000 2.084 93 N HA -0.073 4.667 4.740 0.000 0.000 0.190 93 N C 1.979 177.521 175.510 0.055 0.000 1.030 93 N CA 1.525 54.592 53.050 0.028 0.000 0.849 93 N CB 0.014 38.516 38.487 0.025 0.000 1.012 93 N HN 0.275 nan 8.380 nan 0.000 0.423 94 S N -1.102 114.649 115.700 0.084 0.000 2.603 94 S HA 0.197 4.667 4.470 0.000 0.000 0.232 94 S C 0.110 174.859 174.600 0.248 0.000 1.016 94 S CA -0.501 57.790 58.200 0.152 0.000 0.976 94 S CB 0.543 63.808 63.200 0.109 0.000 0.921 94 S HN 0.417 nan 8.310 nan 0.000 0.516 95 S N 0.026 115.836 115.700 0.183 0.000 2.579 95 S HA 0.816 5.286 4.470 0.000 0.000 0.272 95 S C -1.294 173.355 174.600 0.082 0.000 1.141 95 S CA -0.730 57.547 58.200 0.128 0.000 0.843 95 S CB 2.056 65.279 63.200 0.038 0.000 1.122 95 S HN 0.105 nan 8.310 nan 0.000 0.468 96 V N 1.191 121.090 119.914 -0.025 0.000 2.851 96 V HA 0.639 4.759 4.120 0.000 0.000 0.307 96 V C -1.541 174.281 176.094 -0.453 0.000 1.129 96 V CA -0.391 61.781 62.300 -0.213 0.000 0.932 96 V CB 1.971 33.662 31.823 -0.221 0.000 1.024 96 V HN 1.163 nan 8.190 nan 0.000 0.426 97 Q N 4.813 124.369 119.800 -0.406 0.000 2.314 97 Q HA 0.532 4.872 4.340 0.000 0.000 0.259 97 Q C -1.852 173.853 176.000 -0.491 0.000 0.951 97 Q CA -0.460 55.100 55.803 -0.406 0.000 0.909 97 Q CB 1.279 29.898 28.738 -0.198 0.000 1.236 97 Q HN 0.759 nan 8.270 nan 0.000 0.444 98 Y N 1.808 121.866 120.300 -0.404 0.000 2.334 98 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 98 Y C 0.148 175.850 175.900 -0.330 0.000 1.130 98 Y CA -0.769 57.074 58.100 -0.429 0.000 1.163 98 Y CB 1.214 39.223 38.460 -0.751 0.000 1.207 98 Y HN 0.458 nan 8.280 nan 0.000 0.471 99 E N 4.154 124.326 120.200 -0.047 0.000 2.176 99 E HA 0.459 4.809 4.350 0.000 0.000 0.267 99 E C -1.120 175.503 176.600 0.038 0.000 0.893 99 E CA -0.549 55.842 56.400 -0.015 0.000 0.761 99 E CB 2.387 32.126 29.700 0.066 0.000 1.133 99 E HN 0.444 nan 8.360 nan 0.000 0.409 100 L N 0.864 121.983 121.223 -0.174 0.000 2.354 100 L HA 0.824 5.164 4.340 0.000 0.000 0.264 100 L C -0.300 176.374 176.870 -0.325 0.000 1.008 100 L CA -0.985 53.668 54.840 -0.313 0.000 0.819 100 L CB 1.774 43.490 42.059 -0.573 0.000 1.339 100 L HN 0.598 nan 8.230 nan 0.000 0.420 101 A N 2.021 124.540 122.820 -0.502 0.000 2.515 101 A HA 0.807 5.127 4.320 0.000 0.000 0.298 101 A C -1.488 175.878 177.584 -0.363 0.000 1.059 101 A CA -0.424 51.355 52.037 -0.429 0.000 0.698 101 A CB 1.895 20.528 19.000 -0.612 0.000 1.289 101 A HN 0.496 nan 8.150 nan 0.000 0.404 102 L N 1.450 122.482 121.223 -0.320 0.000 2.317 102 L HA 0.739 5.079 4.340 0.000 0.000 0.281 102 L C -1.068 175.549 176.870 -0.422 0.000 1.024 102 L CA 0.183 54.921 54.840 -0.170 0.000 0.810 102 L CB 1.090 43.166 42.059 0.029 0.000 1.240 102 L HN 0.631 nan 8.230 nan 0.000 0.427 103 F N 2.878 122.872 119.950 0.073 0.000 2.563 103 F HA 0.614 5.141 4.527 0.000 0.000 0.316 103 F C -0.235 175.597 175.800 0.053 0.000 1.076 103 F CA -0.715 57.327 58.000 0.070 0.000 0.921 103 F CB 1.447 40.483 39.000 0.059 0.000 1.209 103 F HN 0.120 nan 8.300 nan 0.000 0.462 104 L N 1.245 122.610 121.223 0.238 0.000 2.344 104 L HA 0.420 4.760 4.340 0.000 0.000 0.272 104 L C -0.049 176.894 176.870 0.122 0.000 1.035 104 L CA -0.948 53.979 54.840 0.144 0.000 0.807 104 L CB 1.439 43.564 42.059 0.111 0.000 1.237 104 L HN 0.587 nan 8.230 nan 0.000 0.442 105 E N 0.795 121.037 120.200 0.069 0.000 2.376 105 E HA 0.160 4.510 4.350 0.000 0.000 0.266 105 E C 0.819 177.442 176.600 0.037 0.000 1.009 105 E CA 0.878 57.301 56.400 0.037 0.000 0.902 105 E CB 0.568 30.277 29.700 0.015 0.000 0.972 105 E HN 0.842 nan 8.360 nan 0.000 0.439 106 G N 3.185 112.000 108.800 0.025 0.000 2.184 106 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 106 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 106 G C 0.223 175.152 174.900 0.047 0.000 0.975 106 G CA 0.225 45.342 45.100 0.028 0.000 0.642 106 G HN 0.530 nan 8.290 nan 0.000 0.536 107 Q N -0.528 119.320 119.800 0.080 0.000 2.257 107 Q HA 0.581 4.921 4.340 0.000 0.000 0.255 107 Q C 1.509 177.588 176.000 0.131 0.000 0.920 107 Q CA -0.735 55.128 55.803 0.100 0.000 0.927 107 Q CB 0.871 29.682 28.738 0.123 0.000 1.229 107 Q HN 0.367 nan 8.270 nan 0.000 0.433 108 R N 1.296 121.859 120.500 0.105 0.000 2.090 108 R HA -0.025 4.315 4.340 0.000 0.000 0.228 108 R C -0.098 176.341 176.300 0.232 0.000 1.110 108 R CA 0.911 57.076 56.100 0.108 0.000 0.973 108 R CB 0.339 30.677 30.300 0.063 0.000 0.869 108 R HN 0.625 nan 8.270 nan 0.000 0.440 109 E N 0.516 120.842 120.200 0.209 0.000 2.266 109 E HA 0.324 4.674 4.350 0.000 0.000 0.277 109 E C -0.787 175.937 176.600 0.208 0.000 1.018 109 E CA -0.614 55.908 56.400 0.204 0.000 0.840 109 E CB 1.525 31.247 29.700 0.038 0.000 1.082 109 E HN 0.172 nan 8.360 nan 0.000 0.395 110 A N 1.487 124.324 122.820 0.029 0.000 2.561 110 A HA -0.080 4.240 4.320 0.000 0.000 0.234 110 A C 1.233 178.819 177.584 0.003 0.000 1.055 110 A CA -0.015 51.764 52.037 -0.429 0.000 0.756 110 A CB -0.187 18.530 19.000 -0.472 0.000 0.986 110 A HN 0.976 nan 8.150 nan 0.000 0.505 111 C N 0.397 119.711 119.300 0.023 0.000 2.563 111 C HA 0.595 5.055 4.460 0.000 0.000 0.268 111 C C 1.005 176.135 174.990 0.233 0.000 1.365 111 C CA 0.041 59.172 59.018 0.188 0.000 1.754 111 C CB -1.764 26.065 27.740 0.149 0.000 1.932 111 C HN 1.573 nan 8.230 nan 0.000 0.536 112 A N -0.159 122.740 122.820 0.131 0.000 2.604 112 A HA 0.858 5.178 4.320 0.000 0.000 0.295 112 A C -1.073 176.472 177.584 -0.066 0.000 1.067 112 A CA 0.333 52.287 52.037 -0.139 0.000 0.683 112 A CB 0.559 19.530 19.000 -0.048 0.000 1.281 112 A HN 1.639 nan 8.150 nan 0.000 0.407 113 A N -0.048 122.671 122.820 -0.169 0.000 2.547 113 A HA 0.975 5.295 4.320 0.000 0.000 0.297 113 A C -0.042 177.497 177.584 -0.074 0.000 1.056 113 A CA 0.193 52.221 52.037 -0.014 0.000 0.688 113 A CB 1.347 20.448 19.000 0.168 0.000 1.282 113 A HN 2.583 nan 8.150 nan 0.000 0.400 114 G N 0.558 109.281 108.800 -0.129 0.000 2.677 114 G HA2 0.822 4.782 3.960 0.000 0.000 0.283 114 G HA3 0.822 4.782 3.960 0.000 0.000 0.283 114 G C -1.165 173.559 174.900 -0.292 0.000 1.221 114 G CA -0.044 44.970 45.100 -0.143 0.000 0.851 114 G HN 1.486 nan 8.290 nan 0.000 0.504 115 R N -1.535 118.865 120.500 -0.167 0.000 2.687 115 R HA 0.637 4.977 4.340 0.000 0.000 0.265 115 R C -1.825 174.589 176.300 0.191 0.000 1.048 115 R CA -0.844 55.215 56.100 -0.069 0.000 0.884 115 R CB 1.175 31.456 30.300 -0.030 0.000 1.258 115 R HN 1.358 nan 8.270 nan 0.000 0.469 116 F N -1.259 118.709 119.950 0.029 0.000 2.713 116 F HA 0.720 5.247 4.527 0.000 0.000 0.311 116 F C -1.987 173.849 175.800 0.060 0.000 1.141 116 F CA -1.183 56.868 58.000 0.084 0.000 0.939 116 F CB 1.458 40.538 39.000 0.133 0.000 1.325 116 F HN 0.201 nan 8.300 nan 0.000 0.453 117 V N 1.860 121.906 119.914 0.221 0.000 2.417 117 V HA 0.393 4.513 4.120 0.000 0.000 0.291 117 V C -0.738 175.471 176.094 0.192 0.000 1.024 117 V CA -0.457 61.863 62.300 0.034 0.000 0.861 117 V CB 1.396 33.234 31.823 0.024 0.000 0.985 117 V HN 0.898 nan 8.190 nan 0.000 0.436 118 H N 2.211 121.292 119.070 0.019 0.000 2.467 118 H HA 0.596 5.152 4.556 0.000 0.000 0.331 118 H C -0.699 174.458 175.328 -0.286 0.000 1.120 118 H CA -0.783 55.207 56.048 -0.097 0.000 1.270 118 H CB 2.028 31.637 29.762 -0.256 0.000 1.466 118 H HN 0.445 nan 8.280 nan 0.000 0.504 119 V N 5.205 125.031 119.914 -0.147 0.000 2.370 119 V HA 0.112 4.232 4.120 0.000 0.000 0.279 119 V C -0.442 175.424 176.094 -0.380 0.000 1.029 119 V CA -0.561 61.635 62.300 -0.173 0.000 0.870 119 V CB 0.346 32.144 31.823 -0.042 0.000 0.984 119 V HN 0.536 nan 8.190 nan 0.000 0.451 120 F N 4.984 124.956 119.950 0.036 0.000 2.456 120 F HA 0.562 5.089 4.527 0.000 0.000 0.358 120 F C 0.401 176.206 175.800 0.008 0.000 1.095 120 F CA -0.270 57.734 58.000 0.007 0.000 1.216 120 F CB 1.192 40.198 39.000 0.010 0.000 1.125 120 F HN 0.410 nan 8.300 nan 0.000 0.549 121 V N -0.004 119.992 119.914 0.136 0.000 3.049 121 V HA 0.480 4.600 4.120 0.000 0.000 0.309 121 V C -0.615 175.523 176.094 0.073 0.000 1.148 121 V CA -1.202 61.143 62.300 0.076 0.000 0.990 121 V CB 1.778 33.619 31.823 0.030 0.000 1.039 121 V HN 0.766 nan 8.190 nan 0.000 0.430 122 E N 2.397 122.629 120.200 0.052 0.000 2.366 122 E HA 0.112 4.462 4.350 0.000 0.000 0.266 122 E C 1.007 177.626 176.600 0.032 0.000 1.015 122 E CA -0.045 56.380 56.400 0.040 0.000 0.906 122 E CB 0.842 30.560 29.700 0.030 0.000 0.979 122 E HN 0.775 nan 8.360 nan 0.000 0.443 123 R N 3.251 123.770 120.500 0.031 0.000 2.081 123 R HA -0.142 4.198 4.340 0.000 0.000 0.235 123 R C 1.841 178.151 176.300 0.017 0.000 1.131 123 R CA 1.276 57.390 56.100 0.023 0.000 0.960 123 R CB 0.091 30.406 30.300 0.024 0.000 0.856 123 R HN 0.253 nan 8.270 nan 0.000 0.436 124 R N -0.364 120.146 120.500 0.016 0.000 2.328 124 R HA -0.004 4.336 4.340 0.000 0.000 0.207 124 R C 1.750 178.057 176.300 0.012 0.000 1.056 124 R CA 1.154 57.262 56.100 0.013 0.000 1.016 124 R CB -0.337 29.971 30.300 0.012 0.000 0.872 124 R HN 0.736 nan 8.270 nan 0.000 0.471 125 S N -4.002 111.706 115.700 0.013 0.000 2.617 125 S HA 0.149 4.619 4.470 0.000 0.000 0.278 125 S C 0.763 175.370 174.600 0.012 0.000 1.082 125 S CA 0.394 58.601 58.200 0.012 0.000 1.228 125 S CB 0.674 63.882 63.200 0.013 0.000 1.130 125 S HN 0.176 nan 8.310 nan 0.000 0.621 126 S N 0.613 116.321 115.700 0.014 0.000 3.261 126 S HA -0.143 4.327 4.470 0.000 0.000 0.287 126 S C 0.232 174.842 174.600 0.016 0.000 1.281 126 S CA 0.794 59.002 58.200 0.013 0.000 1.053 126 S CB -1.497 61.708 63.200 0.008 0.000 1.251 126 S HN 0.727 nan 8.310 nan 0.000 0.659 127 R N 0.911 121.423 120.500 0.020 0.000 2.389 127 R HA 0.387 4.727 4.340 0.000 0.000 0.295 127 R C -2.505 173.815 176.300 0.032 0.000 1.075 127 R CA -1.440 54.673 56.100 0.022 0.000 1.005 127 R CB -0.295 30.017 30.300 0.020 0.000 0.987 127 R HN 0.225 nan 8.270 nan 0.000 0.452 128 P HA -0.009 nan 4.420 nan 0.000 0.264 128 P C -0.494 176.840 177.300 0.057 0.000 1.183 128 P CA 0.146 63.276 63.100 0.051 0.000 0.763 128 P CB 0.407 32.132 31.700 0.042 0.000 0.807 129 V N -0.231 119.732 119.914 0.082 0.000 2.914 129 V HA 0.841 4.961 4.120 0.000 0.000 0.314 129 V C -0.135 176.003 176.094 0.073 0.000 1.084 129 V CA -1.725 60.616 62.300 0.068 0.000 0.963 129 V CB 1.484 33.345 31.823 0.064 0.000 1.025 129 V HN 0.599 nan 8.190 nan 0.000 0.432 130 A N 3.330 126.175 122.820 0.041 0.000 2.565 130 A HA 0.407 4.727 4.320 0.000 0.000 0.237 130 A C 0.314 177.903 177.584 0.007 0.000 1.053 130 A CA -0.098 51.954 52.037 0.025 0.000 0.755 130 A CB -0.539 18.465 19.000 0.007 0.000 0.980 130 A HN 0.903 nan 8.150 nan 0.000 0.506 131 I N 4.366 124.925 120.570 -0.019 0.000 2.741 131 I HA 0.046 4.216 4.170 0.000 0.000 0.288 131 I C -1.512 174.532 176.117 -0.122 0.000 1.192 131 I CA -0.978 60.239 61.300 -0.139 0.000 1.426 131 I CB 0.157 38.032 38.000 -0.208 0.000 1.367 131 I HN 0.507 nan 8.210 nan 0.000 0.563 132 P HA -0.046 nan 4.420 nan 0.000 0.266 132 P C 0.198 177.437 177.300 -0.102 0.000 1.195 132 P CA -0.162 62.879 63.100 -0.099 0.000 0.768 132 P CB 0.775 32.420 31.700 -0.093 0.000 0.838 133 Q N 3.150 122.910 119.800 -0.066 0.000 2.118 133 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 133 Q C 2.491 178.457 176.000 -0.058 0.000 0.998 133 Q CA 3.001 58.772 55.803 -0.054 0.000 0.872 133 Q CB -1.233 27.483 28.738 -0.036 0.000 0.925 133 Q HN 0.696 nan 8.270 nan 0.000 0.414 134 E N -0.641 119.523 120.200 -0.060 0.000 2.106 134 E HA -0.089 4.261 4.350 0.000 0.000 0.192 134 E C 2.117 178.674 176.600 -0.072 0.000 0.984 134 E CA 1.342 57.708 56.400 -0.057 0.000 0.806 134 E CB -1.194 28.474 29.700 -0.053 0.000 0.750 134 E HN 0.259 nan 8.360 nan 0.000 0.458 135 L N 0.478 121.639 121.223 -0.104 0.000 2.027 135 L HA -0.050 4.290 4.340 0.000 0.000 0.206 135 L C 2.919 179.726 176.870 -0.106 0.000 1.074 135 L CA 2.657 57.416 54.840 -0.136 0.000 0.745 135 L CB -0.791 41.107 42.059 -0.268 0.000 0.898 135 L HN 0.738 nan 8.230 nan 0.000 0.433 136 R N -0.489 119.942 120.500 -0.115 0.000 2.091 136 R HA -0.264 4.076 4.340 0.000 0.000 0.238 136 R C 2.124 178.408 176.300 -0.025 0.000 1.136 136 R CA 2.477 58.532 56.100 -0.076 0.000 0.959 136 R CB -0.771 29.485 30.300 -0.072 0.000 0.856 136 R HN 0.706 nan 8.270 nan 0.000 0.437 137 D N -0.262 120.124 120.400 -0.022 0.000 2.123 137 D HA -0.159 4.481 4.640 0.000 0.000 0.196 137 D C 1.757 178.076 176.300 0.032 0.000 0.992 137 D CA 1.745 55.744 54.000 -0.001 0.000 0.833 137 D CB -0.047 40.746 40.800 -0.012 0.000 0.954 137 D HN 0.412 nan 8.370 nan 0.000 0.455 138 A N -0.232 122.609 122.820 0.036 0.000 1.930 138 A HA -0.065 4.255 4.320 0.000 0.000 0.217 138 A C 2.331 180.067 177.584 0.252 0.000 1.175 138 A CA 1.011 53.115 52.037 0.111 0.000 0.627 138 A CB -0.693 18.309 19.000 0.004 0.000 0.815 138 A HN 0.361 nan 8.150 nan 0.000 0.443 139 L N -0.964 120.355 121.223 0.160 0.000 2.072 139 L HA -0.090 4.250 4.340 0.000 0.000 0.205 139 L C 3.067 179.972 176.870 0.059 0.000 1.079 139 L CA 0.882 55.803 54.840 0.135 0.000 0.752 139 L CB -0.528 41.584 42.059 0.089 0.000 0.906 139 L HN 0.395 nan 8.230 nan 0.000 0.436 140 A N 0.288 123.131 122.820 0.039 0.000 1.940 140 A HA -0.204 4.116 4.320 0.000 0.000 0.219 140 A C 2.478 180.077 177.584 0.025 0.000 1.176 140 A CA 1.744 53.791 52.037 0.017 0.000 0.631 140 A CB -0.693 18.313 19.000 0.010 0.000 0.814 140 A HN 0.404 nan 8.150 nan 0.000 0.446 141 A N -0.666 122.188 122.820 0.056 0.000 2.070 141 A HA 0.090 4.410 4.320 0.000 0.000 0.220 141 A C 1.754 179.361 177.584 0.038 0.000 1.159 141 A CA 1.161 53.237 52.037 0.065 0.000 0.656 141 A CB -0.413 18.656 19.000 0.114 0.000 0.800 141 A HN 0.473 nan 8.150 nan 0.000 0.453 142 L N -0.479 120.744 121.223 -0.000 0.000 2.653 142 L HA 0.110 4.450 4.340 0.000 0.000 0.231 142 L C 0.255 177.094 176.870 -0.052 0.000 1.153 142 L CA -0.108 54.694 54.840 -0.063 0.000 0.933 142 L CB -0.158 41.792 42.059 -0.182 0.000 1.175 142 L HN 0.435 nan 8.230 nan 0.000 0.473 143 Q N 0.863 120.644 119.800 -0.032 0.000 2.256 143 Q HA 0.213 4.553 4.340 0.000 0.000 0.254 143 Q C 0.599 176.578 176.000 -0.035 0.000 0.916 143 Q CA -0.329 55.450 55.803 -0.040 0.000 0.932 143 Q CB 1.818 30.536 28.738 -0.033 0.000 1.207 143 Q HN 0.306 nan 8.270 nan 0.000 0.426 144 S N 0.000 115.670 115.700 -0.051 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 144 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517