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 2we6_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIWTPLESNP DSLYLYSCKL GQSKLKFVDI YGFNNDLLDM IPQPVQAVIF DATA SEQUENCE LYPVXXXXXX XXXXXXXXXX KENFDNVWFI KQYIPNSCGT IALLHLYGNL DATA SEQUENCE RNKFELDKDS VLDDFFNKVN EMSAEKRGQE LKNNKSIENL HHEFCGQVEN DATA SEQUENCE RDDILDVDTH FIVFVQIEGK IIELDGRKDH PTVHCFTNGD NFLYDTGKII DATA SEQUENCE QDKFIEKCKD DLRFSALAVI PNDN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.339 176.300 0.064 0.000 2.045 5 D CA 0.000 54.034 54.000 0.057 0.000 0.868 5 D CB 0.000 40.822 40.800 0.036 0.000 0.688 6 I N 1.628 122.286 120.570 0.147 0.000 2.647 6 I HA 0.507 4.678 4.170 0.002 0.000 0.295 6 I C -0.638 175.728 176.117 0.415 0.000 1.078 6 I CA -0.785 60.619 61.300 0.174 0.000 1.048 6 I CB 1.963 40.027 38.000 0.106 0.000 1.239 6 I HN 0.123 nan 8.210 nan 0.000 0.421 7 W N 2.304 123.633 121.300 0.047 0.000 2.655 7 W HA 0.487 5.149 4.660 0.003 0.000 0.358 7 W C 0.018 176.641 176.519 0.173 0.000 1.100 7 W CA -0.849 56.597 57.345 0.168 0.000 1.195 7 W CB 1.291 30.736 29.460 -0.026 0.000 1.403 7 W HN 0.216 nan 8.180 nan 0.000 0.589 8 T N 3.656 118.494 114.554 0.474 0.000 2.856 8 T HA 0.285 4.636 4.350 0.002 0.000 0.292 8 T C -2.332 172.518 174.700 0.249 0.000 0.980 8 T CA -1.149 61.112 62.100 0.270 0.000 1.091 8 T CB 0.780 69.784 68.868 0.227 0.000 0.936 8 T HN -0.161 nan 8.240 nan 0.000 0.503 9 P HA 0.057 nan 4.420 nan 0.000 0.266 9 P C -0.062 177.274 177.300 0.059 0.000 1.193 9 P CA -0.303 62.893 63.100 0.160 0.000 0.770 9 P CB 0.452 32.230 31.700 0.129 0.000 0.836 10 L N 2.465 123.675 121.223 -0.022 0.000 2.416 10 L HA 0.081 4.423 4.340 0.002 0.000 0.272 10 L C 0.962 177.799 176.870 -0.054 0.000 1.161 10 L CA -0.332 54.351 54.840 -0.263 0.000 0.845 10 L CB 0.510 42.296 42.059 -0.455 0.000 1.119 10 L HN 0.398 nan 8.230 nan 0.000 0.464 11 E N 1.846 121.991 120.200 -0.091 0.000 2.366 11 E HA -0.048 4.303 4.350 0.002 0.000 0.266 11 E C 0.693 177.323 176.600 0.049 0.000 1.015 11 E CA 0.253 56.649 56.400 -0.006 0.000 0.906 11 E CB 0.903 30.586 29.700 -0.028 0.000 0.979 11 E HN 0.512 nan 8.360 nan 0.000 0.443 12 S N 3.437 119.200 115.700 0.105 0.000 2.575 12 S HA -0.003 4.468 4.470 0.002 0.000 0.215 12 S C 0.726 175.326 174.600 -0.001 0.000 0.966 12 S CA -0.446 57.822 58.200 0.114 0.000 0.911 12 S CB -0.301 62.931 63.200 0.053 0.000 0.780 12 S HN 0.581 nan 8.310 nan 0.000 0.514 13 N N 3.699 122.397 118.700 -0.004 0.000 2.359 13 N HA 0.024 4.765 4.740 0.002 0.000 0.261 13 N C -1.362 174.136 175.510 -0.019 0.000 1.267 13 N CA -0.814 52.232 53.050 -0.007 0.000 0.864 13 N CB 1.080 39.574 38.487 0.012 0.000 1.063 13 N HN 0.082 nan 8.380 nan 0.000 0.474 14 P HA -0.151 nan 4.420 nan 0.000 0.216 14 P C 0.465 177.820 177.300 0.092 0.000 1.150 14 P CA 1.278 64.403 63.100 0.042 0.000 0.843 14 P CB 0.343 32.105 31.700 0.103 0.000 0.787 15 D N -0.437 120.015 120.400 0.087 0.000 2.117 15 D HA -0.113 4.528 4.640 0.002 0.000 0.198 15 D C 2.223 178.603 176.300 0.134 0.000 0.982 15 D CA 1.279 55.355 54.000 0.126 0.000 0.828 15 D CB -0.829 40.028 40.800 0.096 0.000 0.967 15 D HN 0.157 nan 8.370 nan 0.000 0.464 16 S N -0.105 115.645 115.700 0.084 0.000 2.368 16 S HA -0.070 4.401 4.470 0.002 0.000 0.225 16 S C 2.158 176.733 174.600 -0.043 0.000 1.030 16 S CA 0.513 58.770 58.200 0.094 0.000 0.999 16 S CB -0.263 63.002 63.200 0.107 0.000 0.844 16 S HN 0.156 nan 8.310 nan 0.000 0.459 17 L N -0.183 120.979 121.223 -0.101 0.000 2.017 17 L HA -0.104 4.237 4.340 0.002 0.000 0.208 17 L C 2.429 179.249 176.870 -0.083 0.000 1.073 17 L CA 1.997 56.691 54.840 -0.243 0.000 0.745 17 L CB -0.795 40.807 42.059 -0.761 0.000 0.894 17 L HN 0.407 nan 8.230 nan 0.000 0.432 18 Y N 0.815 121.112 120.300 -0.005 0.000 2.053 18 Y HA -0.297 4.254 4.550 0.002 0.000 0.277 18 Y C 2.419 178.290 175.900 -0.049 0.000 1.159 18 Y CA 1.681 59.850 58.100 0.115 0.000 1.125 18 Y CB -0.436 38.108 38.460 0.140 0.000 0.969 18 Y HN -0.015 nan 8.280 nan 0.000 0.492 19 L N -1.236 119.917 121.223 -0.116 0.000 2.079 19 L HA -0.279 4.062 4.340 0.002 0.000 0.210 19 L C 2.350 178.827 176.870 -0.655 0.000 1.081 19 L CA 1.669 56.340 54.840 -0.282 0.000 0.752 19 L CB -0.892 41.163 42.059 -0.006 0.000 0.896 19 L HN 0.330 nan 8.230 nan 0.000 0.433 20 Y N 0.606 120.219 120.300 -1.146 0.000 2.224 20 Y HA -0.215 4.336 4.550 0.002 0.000 0.289 20 Y C 2.718 178.274 175.900 -0.574 0.000 1.146 20 Y CA 1.268 58.570 58.100 -1.329 0.000 1.182 20 Y CB -0.428 37.432 38.460 -0.999 0.000 0.983 20 Y HN 0.070 nan 8.280 nan 0.000 0.524 21 S N -0.808 114.614 115.700 -0.465 0.000 2.368 21 S HA -0.204 4.267 4.470 0.002 0.000 0.224 21 S C 2.312 176.653 174.600 -0.432 0.000 1.029 21 S CA 1.271 59.237 58.200 -0.390 0.000 0.988 21 S CB -0.943 62.169 63.200 -0.145 0.000 0.838 21 S HN 0.614 nan 8.310 nan 0.000 0.462 22 C N 2.091 121.092 119.300 -0.499 0.000 2.398 22 C HA -0.093 4.368 4.460 0.002 0.000 0.276 22 C C 2.574 177.419 174.990 -0.242 0.000 1.222 22 C CA 0.759 59.539 59.018 -0.396 0.000 1.746 22 C CB -1.001 26.493 27.740 -0.410 0.000 2.039 22 C HN 0.592 nan 8.230 nan 0.000 0.470 23 K N 0.338 120.617 120.400 -0.201 0.000 2.217 23 K HA -0.005 4.317 4.320 0.002 0.000 0.202 23 K C 1.755 178.288 176.600 -0.111 0.000 1.051 23 K CA 0.932 57.172 56.287 -0.079 0.000 0.952 23 K CB -0.247 32.297 32.500 0.073 0.000 0.736 23 K HN 0.517 nan 8.250 nan 0.000 0.453 24 L N -0.366 120.721 121.223 -0.228 0.000 2.240 24 L HA -0.027 4.314 4.340 0.002 0.000 0.211 24 L C 1.264 178.019 176.870 -0.191 0.000 1.106 24 L CA 0.969 55.665 54.840 -0.241 0.000 0.793 24 L CB 0.030 41.850 42.059 -0.398 0.000 0.927 24 L HN 0.496 nan 8.230 nan 0.000 0.446 25 G N -0.485 108.192 108.800 -0.205 0.000 2.173 25 G HA2 -0.163 3.799 3.960 0.002 0.000 0.142 25 G HA3 -0.163 3.799 3.960 0.002 0.000 0.142 25 G C -0.178 174.591 174.900 -0.219 0.000 1.019 25 G CA -0.356 44.644 45.100 -0.166 0.000 0.699 25 G HN 0.223 nan 8.290 nan 0.000 0.495 26 Q N 0.934 120.530 119.800 -0.340 0.000 2.290 26 Q HA 0.680 5.021 4.340 0.002 0.000 0.269 26 Q C 0.572 176.342 176.000 -0.384 0.000 1.016 26 Q CA 0.105 55.647 55.803 -0.435 0.000 0.754 26 Q CB 1.697 29.884 28.738 -0.920 0.000 1.247 26 Q HN 0.554 nan 8.270 nan 0.000 0.451 27 S N 2.509 118.073 115.700 -0.226 0.000 2.666 27 S HA 0.268 4.739 4.470 0.002 0.000 0.239 27 S C 0.496 175.164 174.600 0.114 0.000 1.031 27 S CA -0.323 57.796 58.200 -0.135 0.000 1.015 27 S CB 0.233 63.387 63.200 -0.076 0.000 0.981 27 S HN 0.589 nan 8.310 nan 0.000 0.547 28 K N 0.360 120.776 120.400 0.027 0.000 2.356 28 K HA 0.302 4.623 4.320 0.002 0.000 0.195 28 K C -0.514 176.069 176.600 -0.029 0.000 1.037 28 K CA 0.151 56.480 56.287 0.070 0.000 1.014 28 K CB 0.137 32.730 32.500 0.155 0.000 0.815 28 K HN 0.256 nan 8.250 nan 0.000 0.507 29 L N 1.996 123.171 121.223 -0.079 0.000 2.329 29 L HA 0.327 4.668 4.340 0.002 0.000 0.279 29 L C -0.107 176.709 176.870 -0.089 0.000 1.014 29 L CA -0.492 54.213 54.840 -0.224 0.000 0.814 29 L CB 1.437 43.329 42.059 -0.279 0.000 1.257 29 L HN 0.079 nan 8.230 nan 0.000 0.424 30 K N 1.290 121.538 120.400 -0.252 0.000 2.346 30 K HA 0.764 5.085 4.320 0.002 0.000 0.238 30 K C -1.456 174.889 176.600 -0.425 0.000 1.039 30 K CA -0.657 55.511 56.287 -0.198 0.000 0.861 30 K CB 1.816 34.181 32.500 -0.225 0.000 1.278 30 K HN 0.137 nan 8.250 nan 0.000 0.460 31 F N 0.192 120.152 119.950 0.016 0.000 2.520 31 F HA 0.505 5.033 4.527 0.002 0.000 0.322 31 F C -0.770 175.023 175.800 -0.012 0.000 1.103 31 F CA -1.021 56.992 58.000 0.023 0.000 0.926 31 F CB 2.525 41.561 39.000 0.059 0.000 1.154 31 F HN 0.082 nan 8.300 nan 0.000 0.453 32 V N 2.380 122.369 119.914 0.126 0.000 2.577 32 V HA 0.243 4.364 4.120 0.002 0.000 0.303 32 V C -0.655 175.420 176.094 -0.032 0.000 1.042 32 V CA -1.045 61.276 62.300 0.034 0.000 0.872 32 V CB 1.911 33.736 31.823 0.004 0.000 0.998 32 V HN 0.623 nan 8.190 nan 0.000 0.423 33 D N 3.864 124.184 120.400 -0.134 0.000 2.455 33 D HA 0.228 4.869 4.640 0.002 0.000 0.241 33 D C -0.131 175.886 176.300 -0.470 0.000 1.138 33 D CA 0.550 54.344 54.000 -0.342 0.000 0.877 33 D CB 1.385 41.843 40.800 -0.570 0.000 1.187 33 D HN 0.328 nan 8.370 nan 0.000 0.451 34 I N 2.899 123.229 120.570 -0.400 0.000 2.304 34 I HA 0.018 4.189 4.170 0.002 0.000 0.291 34 I C 0.483 176.332 176.117 -0.448 0.000 1.018 34 I CA -0.525 60.541 61.300 -0.390 0.000 1.260 34 I CB 0.747 38.526 38.000 -0.370 0.000 1.390 34 I HN 0.368 nan 8.210 nan 0.000 0.475 35 Y N 4.649 124.865 120.300 -0.140 0.000 2.511 35 Y HA 0.348 4.899 4.550 0.002 0.000 0.279 35 Y C 1.341 177.184 175.900 -0.096 0.000 1.157 35 Y CA -0.017 58.021 58.100 -0.103 0.000 1.300 35 Y CB 0.266 38.683 38.460 -0.070 0.000 1.052 35 Y HN 0.640 nan 8.280 nan 0.000 0.529 36 G N -2.270 106.485 108.800 -0.075 0.000 2.325 36 G HA2 0.206 4.167 3.960 0.002 0.000 0.297 36 G HA3 0.206 4.167 3.960 0.002 0.000 0.297 36 G C -0.853 173.887 174.900 -0.267 0.000 1.448 36 G CA -0.838 44.240 45.100 -0.036 0.000 0.838 36 G HN -0.025 nan 8.290 nan 0.000 0.579 37 F N 0.565 120.565 119.950 0.083 0.000 2.678 37 F HA 0.218 4.747 4.527 0.003 0.000 0.305 37 F C 1.679 177.472 175.800 -0.013 0.000 1.090 37 F CA -0.166 57.815 58.000 -0.032 0.000 1.272 37 F CB 0.381 39.299 39.000 -0.137 0.000 1.060 37 F HN 0.576 nan 8.300 nan 0.000 0.576 38 N N -0.395 118.396 118.700 0.152 0.000 2.415 38 N HA -0.040 4.701 4.740 0.002 0.000 0.248 38 N C 0.689 176.270 175.510 0.119 0.000 1.271 38 N CA -0.321 52.800 53.050 0.119 0.000 0.913 38 N CB 0.491 39.035 38.487 0.096 0.000 1.129 38 N HN -0.095 nan 8.380 nan 0.000 0.444 39 N N 1.257 120.041 118.700 0.140 0.000 2.104 39 N HA -0.171 4.571 4.740 0.002 0.000 0.190 39 N C 0.570 176.178 175.510 0.163 0.000 1.024 39 N CA 1.468 54.639 53.050 0.201 0.000 0.853 39 N CB -0.586 37.985 38.487 0.139 0.000 1.008 39 N HN 0.612 nan 8.380 nan 0.000 0.424 40 D N 0.324 120.784 120.400 0.100 0.000 2.133 40 D HA -0.159 4.482 4.640 0.002 0.000 0.192 40 D C 1.981 178.323 176.300 0.071 0.000 1.001 40 D CA 0.959 55.003 54.000 0.074 0.000 0.844 40 D CB -0.423 40.407 40.800 0.051 0.000 0.944 40 D HN 0.295 nan 8.370 nan 0.000 0.447 41 L N -0.337 120.924 121.223 0.064 0.000 2.162 41 L HA 0.029 4.370 4.340 0.002 0.000 0.205 41 L C 2.375 179.259 176.870 0.024 0.000 1.086 41 L CA 0.342 55.212 54.840 0.050 0.000 0.778 41 L CB -0.241 41.848 42.059 0.050 0.000 0.928 41 L HN 0.044 nan 8.230 nan 0.000 0.446 42 L N -0.354 120.868 121.223 -0.002 0.000 2.093 42 L HA -0.185 4.156 4.340 0.002 0.000 0.208 42 L C 2.014 178.873 176.870 -0.018 0.000 1.085 42 L CA 0.822 55.592 54.840 -0.117 0.000 0.755 42 L CB -0.629 41.241 42.059 -0.315 0.000 0.904 42 L HN 0.237 nan 8.230 nan 0.000 0.435 43 D N 0.131 120.621 120.400 0.150 0.000 2.271 43 D HA -0.208 4.433 4.640 0.002 0.000 0.207 43 D C 2.164 178.524 176.300 0.099 0.000 0.983 43 D CA 1.305 55.414 54.000 0.183 0.000 0.878 43 D CB -0.099 40.793 40.800 0.152 0.000 0.920 43 D HN 0.374 nan 8.370 nan 0.000 0.479 44 M N -0.133 119.507 119.600 0.066 0.000 2.562 44 M HA 0.003 4.484 4.480 0.002 0.000 0.257 44 M C 0.307 176.638 176.300 0.051 0.000 1.099 44 M CA 0.405 55.741 55.300 0.060 0.000 1.099 44 M CB 0.463 33.106 32.600 0.072 0.000 1.427 44 M HN -0.140 nan 8.290 nan 0.000 0.489 45 I N 2.493 123.079 120.570 0.028 0.000 2.441 45 I HA 0.208 4.380 4.170 0.002 0.000 0.287 45 I C -2.066 174.068 176.117 0.028 0.000 1.049 45 I CA -2.301 59.004 61.300 0.009 0.000 1.381 45 I CB -0.068 37.906 38.000 -0.043 0.000 1.409 45 I HN -0.110 nan 8.210 nan 0.000 0.523 46 P HA 0.233 nan 4.420 nan 0.000 0.275 46 P C -0.554 176.769 177.300 0.039 0.000 1.227 46 P CA -0.436 62.683 63.100 0.032 0.000 0.781 46 P CB 0.826 32.538 31.700 0.020 0.000 0.906 47 Q N 1.932 121.766 119.800 0.055 0.000 2.241 47 Q HA 0.473 4.814 4.340 0.002 0.000 0.262 47 Q C -2.070 173.968 176.000 0.063 0.000 1.014 47 Q CA -1.731 54.115 55.803 0.073 0.000 0.885 47 Q CB 0.432 29.227 28.738 0.096 0.000 1.311 47 Q HN 0.430 nan 8.270 nan 0.000 0.461 48 P HA 0.184 nan 4.420 nan 0.000 0.281 48 P C -0.573 176.776 177.300 0.082 0.000 1.252 48 P CA -0.256 62.898 63.100 0.090 0.000 0.778 48 P CB 0.656 32.411 31.700 0.090 0.000 0.895 49 V N 4.469 124.451 119.914 0.114 0.000 2.508 49 V HA 0.004 4.125 4.120 0.002 0.000 0.281 49 V C 1.521 177.671 176.094 0.093 0.000 1.041 49 V CA 0.143 62.520 62.300 0.129 0.000 1.016 49 V CB 1.019 32.971 31.823 0.216 0.000 0.984 49 V HN 0.556 nan 8.190 nan 0.000 0.478 50 Q N 3.115 122.925 119.800 0.015 0.000 2.391 50 Q HA 0.441 4.782 4.340 0.002 0.000 0.211 50 Q C 0.483 176.418 176.000 -0.108 0.000 0.908 50 Q CA 0.808 56.562 55.803 -0.081 0.000 0.920 50 Q CB 1.102 29.785 28.738 -0.091 0.000 1.056 50 Q HN 0.885 nan 8.270 nan 0.000 0.523 51 A N -0.545 122.352 122.820 0.128 0.000 2.515 51 A HA 0.610 4.931 4.320 0.002 0.000 0.292 51 A C -1.571 176.253 177.584 0.401 0.000 1.065 51 A CA -0.528 51.704 52.037 0.326 0.000 0.641 51 A CB 1.083 20.186 19.000 0.172 0.000 1.306 51 A HN -0.094 nan 8.150 nan 0.000 0.441 52 V N 1.169 121.339 119.914 0.427 0.000 2.577 52 V HA 0.464 4.585 4.120 0.002 0.000 0.303 52 V C -0.601 175.724 176.094 0.385 0.000 1.042 52 V CA -0.218 62.268 62.300 0.309 0.000 0.872 52 V CB 1.561 33.472 31.823 0.148 0.000 0.998 52 V HN 0.695 nan 8.190 nan 0.000 0.423 53 I N 4.754 125.532 120.570 0.347 0.000 2.385 53 I HA 0.490 4.661 4.170 0.002 0.000 0.294 53 I C -0.974 175.353 176.117 0.350 0.000 0.988 53 I CA -0.387 61.126 61.300 0.355 0.000 1.265 53 I CB 1.481 39.692 38.000 0.352 0.000 1.388 53 I HN 0.540 nan 8.210 nan 0.000 0.480 54 F N 7.106 127.129 119.950 0.122 0.000 2.539 54 F HA 0.592 5.120 4.527 0.001 0.000 0.318 54 F C -1.599 174.170 175.800 -0.052 0.000 1.135 54 F CA -0.820 57.220 58.000 0.066 0.000 0.915 54 F CB 1.284 40.337 39.000 0.088 0.000 1.176 54 F HN 0.092 nan 8.300 nan 0.000 0.440 55 L N 7.665 128.504 121.223 -0.639 0.000 2.322 55 L HA 0.586 4.927 4.340 0.002 0.000 0.281 55 L C -1.011 175.482 176.870 -0.627 0.000 1.014 55 L CA -0.907 53.541 54.840 -0.653 0.000 0.815 55 L CB 1.272 42.936 42.059 -0.658 0.000 1.247 55 L HN 0.589 nan 8.230 nan 0.000 0.421 56 Y N 1.637 121.628 120.300 -0.514 0.000 2.597 56 Y HA 0.902 5.453 4.550 0.001 0.000 0.340 56 Y C -3.138 172.730 175.900 -0.054 0.000 1.097 56 Y CA -2.891 55.041 58.100 -0.281 0.000 1.037 56 Y CB 1.150 39.466 38.460 -0.240 0.000 1.305 56 Y HN 0.374 nan 8.280 nan 0.000 0.463 57 P HA 0.226 nan 4.420 nan 0.000 0.278 57 P C 0.238 177.547 177.300 0.015 0.000 1.258 57 P CA 0.147 63.242 63.100 -0.008 0.000 0.811 57 P CB 2.096 33.834 31.700 0.062 0.000 1.063 76 E N 1.946 121.900 120.200 -0.410 0.000 2.267 76 E HA 0.183 4.534 4.350 0.002 0.000 0.241 76 E C -1.153 174.916 176.600 -0.885 0.000 0.950 76 E CA -0.471 55.440 56.400 -0.815 0.000 0.776 76 E CB 0.776 30.158 29.700 -0.531 0.000 1.207 76 E HN 0.242 nan 8.360 nan 0.000 0.436 77 N N 2.725 120.864 118.700 -0.935 0.000 2.410 77 N HA 0.192 4.933 4.740 0.002 0.000 0.287 77 N C -1.293 173.789 175.510 -0.714 0.000 1.044 77 N CA -0.508 52.135 53.050 -0.677 0.000 0.881 77 N CB 0.742 39.041 38.487 -0.314 0.000 1.405 77 N HN 0.195 nan 8.380 nan 0.000 0.490 78 F N 1.758 121.658 119.950 -0.083 0.000 2.942 78 F HA 0.337 4.865 4.527 0.001 0.000 0.324 78 F C 1.099 176.887 175.800 -0.020 0.000 1.265 78 F CA -0.736 57.226 58.000 -0.064 0.000 1.255 78 F CB 0.678 39.616 39.000 -0.104 0.000 1.048 78 F HN 0.297 nan 8.300 nan 0.000 0.512 79 D N 0.092 120.534 120.400 0.069 0.000 2.178 79 D HA -0.151 4.490 4.640 0.002 0.000 0.202 79 D C 1.622 177.976 176.300 0.090 0.000 0.974 79 D CA 1.228 55.268 54.000 0.068 0.000 0.841 79 D CB 0.048 40.863 40.800 0.024 0.000 0.953 79 D HN 0.313 nan 8.370 nan 0.000 0.478 80 N N 0.343 119.099 118.700 0.094 0.000 2.235 80 N HA 0.017 4.758 4.740 0.002 0.000 0.209 80 N C -0.494 175.101 175.510 0.142 0.000 1.122 80 N CA -0.044 53.067 53.050 0.102 0.000 0.845 80 N CB 1.311 39.843 38.487 0.074 0.000 1.004 80 N HN -0.004 nan 8.380 nan 0.000 0.499 81 V N -0.842 119.180 119.914 0.181 0.000 2.540 81 V HA 0.471 4.592 4.120 0.002 0.000 0.302 81 V C -1.061 175.203 176.094 0.283 0.000 1.035 81 V CA -0.926 61.506 62.300 0.221 0.000 0.873 81 V CB 1.608 33.547 31.823 0.193 0.000 0.992 81 V HN 0.164 nan 8.190 nan 0.000 0.428 82 W N 6.925 128.315 121.300 0.149 0.000 2.345 82 W HA 0.649 5.311 4.660 0.003 0.000 0.308 82 W C -1.240 175.489 176.519 0.351 0.000 1.273 82 W CA -0.589 56.868 57.345 0.187 0.000 1.243 82 W CB 1.200 30.717 29.460 0.095 0.000 1.260 82 W HN 0.685 nan 8.180 nan 0.000 0.509 83 F N 8.479 128.249 119.950 -0.300 0.000 2.556 83 F HA 0.602 5.130 4.527 0.002 0.000 0.314 83 F C -1.465 174.048 175.800 -0.480 0.000 1.106 83 F CA -1.836 56.084 58.000 -0.135 0.000 0.911 83 F CB 1.160 40.078 39.000 -0.137 0.000 1.190 83 F HN 0.207 nan 8.300 nan 0.000 0.448 84 I N 6.005 126.044 120.570 -0.886 0.000 2.533 84 I HA 0.381 4.553 4.170 0.002 0.000 0.290 84 I C -1.129 174.421 176.117 -0.945 0.000 1.056 84 I CA -0.702 60.090 61.300 -0.846 0.000 1.057 84 I CB 1.168 38.846 38.000 -0.537 0.000 1.240 84 I HN 0.394 nan 8.210 nan 0.000 0.423 85 K N 5.962 125.932 120.400 -0.716 0.000 2.270 85 K HA 0.179 4.501 4.320 0.002 0.000 0.276 85 K C -0.640 175.545 176.600 -0.691 0.000 1.023 85 K CA -0.126 55.745 56.287 -0.693 0.000 0.955 85 K CB 1.176 33.264 32.500 -0.687 0.000 0.975 85 K HN 0.637 nan 8.250 nan 0.000 0.471 86 Q N 2.619 122.058 119.800 -0.603 0.000 2.314 86 Q HA 0.160 4.502 4.340 0.002 0.000 0.259 86 Q C -0.489 175.187 176.000 -0.539 0.000 0.951 86 Q CA -0.092 55.442 55.803 -0.448 0.000 0.909 86 Q CB 0.570 29.181 28.738 -0.212 0.000 1.236 86 Q HN 0.606 nan 8.270 nan 0.000 0.444 87 Y N 3.054 123.256 120.300 -0.163 0.000 2.430 87 Y HA 0.309 4.860 4.550 0.001 0.000 0.248 87 Y C 0.095 175.882 175.900 -0.188 0.000 1.108 87 Y CA -0.328 57.684 58.100 -0.146 0.000 1.264 87 Y CB 1.186 39.572 38.460 -0.124 0.000 1.172 87 Y HN 0.448 nan 8.280 nan 0.000 0.520 88 I N 2.688 123.152 120.570 -0.176 0.000 2.339 88 I HA 0.294 4.465 4.170 0.002 0.000 0.290 88 I C -2.566 173.386 176.117 -0.276 0.000 0.994 88 I CA -2.444 58.663 61.300 -0.322 0.000 1.191 88 I CB 1.303 38.856 38.000 -0.746 0.000 1.343 88 I HN -0.260 nan 8.210 nan 0.000 0.458 89 P HA 0.050 nan 4.420 nan 0.000 0.265 89 P C -0.190 177.087 177.300 -0.038 0.000 1.193 89 P CA 0.363 63.420 63.100 -0.070 0.000 0.765 89 P CB 0.241 31.927 31.700 -0.022 0.000 0.823 90 N N -0.013 118.700 118.700 0.021 0.000 2.863 90 N HA -0.176 4.565 4.740 0.002 0.000 0.245 90 N C 0.777 176.350 175.510 0.107 0.000 1.001 90 N CA 1.597 54.710 53.050 0.106 0.000 0.901 90 N CB -2.096 36.493 38.487 0.171 0.000 1.124 90 N HN 0.563 nan 8.380 nan 0.000 0.582 91 S N -0.971 114.661 115.700 -0.115 0.000 2.607 91 S HA -0.031 4.440 4.470 0.002 0.000 0.224 91 S C 2.286 176.853 174.600 -0.054 0.000 0.969 91 S CA 0.583 58.652 58.200 -0.219 0.000 0.927 91 S CB -0.848 61.841 63.200 -0.851 0.000 0.772 91 S HN 0.567 nan 8.310 nan 0.000 0.533 92 C N 0.854 120.149 119.300 -0.008 0.000 2.413 92 C HA 0.157 4.618 4.460 0.002 0.000 0.277 92 C C 2.847 177.713 174.990 -0.207 0.000 1.265 92 C CA 0.173 59.186 59.018 -0.007 0.000 1.752 92 C CB -1.945 25.897 27.740 0.170 0.000 1.998 92 C HN 0.540 nan 8.230 nan 0.000 0.489 93 G N 0.870 109.365 108.800 -0.509 0.000 2.476 93 G HA2 -0.198 3.764 3.960 0.002 0.000 0.218 93 G HA3 -0.198 3.764 3.960 0.002 0.000 0.218 93 G C 1.709 176.374 174.900 -0.392 0.000 1.164 93 G CA 1.874 46.302 45.100 -1.119 0.000 0.768 93 G HN 0.543 nan 8.290 nan 0.000 0.560 94 T N 1.381 115.920 114.554 -0.025 0.000 2.770 94 T HA -0.015 4.337 4.350 0.002 0.000 0.263 94 T C 2.405 177.092 174.700 -0.021 0.000 1.039 94 T CA 0.728 62.898 62.100 0.117 0.000 1.142 94 T CB -0.127 68.986 68.868 0.407 0.000 0.868 94 T HN 0.084 nan 8.240 nan 0.000 0.435 95 I N 1.964 122.496 120.570 -0.062 0.000 2.181 95 I HA -0.257 3.915 4.170 0.002 0.000 0.247 95 I C 2.785 178.867 176.117 -0.058 0.000 1.081 95 I CA 1.583 62.813 61.300 -0.115 0.000 1.340 95 I CB -1.500 36.436 38.000 -0.106 0.000 1.036 95 I HN 0.204 nan 8.210 nan 0.000 0.417 96 A N 0.084 122.903 122.820 -0.002 0.000 1.929 96 A HA -0.121 4.200 4.320 0.002 0.000 0.216 96 A C 2.202 179.806 177.584 0.033 0.000 1.176 96 A CA 0.969 53.070 52.037 0.107 0.000 0.628 96 A CB -0.543 18.546 19.000 0.147 0.000 0.816 96 A HN 0.294 nan 8.150 nan 0.000 0.444 97 L N -0.262 120.916 121.223 -0.075 0.000 2.093 97 L HA -0.041 4.300 4.340 0.002 0.000 0.208 97 L C 2.425 179.182 176.870 -0.189 0.000 1.085 97 L CA 1.234 55.940 54.840 -0.223 0.000 0.755 97 L CB -0.952 41.008 42.059 -0.165 0.000 0.904 97 L HN 0.363 nan 8.230 nan 0.000 0.435 98 L N -1.599 119.590 121.223 -0.057 0.000 1.994 98 L HA -0.276 4.065 4.340 0.002 0.000 0.208 98 L C 2.499 179.418 176.870 0.081 0.000 1.071 98 L CA 1.445 56.304 54.840 0.031 0.000 0.745 98 L CB -0.702 41.392 42.059 0.059 0.000 0.892 98 L HN 0.341 nan 8.230 nan 0.000 0.431 99 H N -1.059 118.161 119.070 0.250 0.000 2.422 99 H HA -0.218 4.339 4.556 0.002 0.000 0.298 99 H C 1.996 177.389 175.328 0.108 0.000 1.098 99 H CA 1.320 57.552 56.048 0.307 0.000 1.315 99 H CB 0.151 30.074 29.762 0.269 0.000 1.382 99 H HN 0.155 nan 8.280 nan 0.000 0.523 100 L N -0.168 121.102 121.223 0.077 0.000 1.973 100 L HA -0.186 4.155 4.340 0.002 0.000 0.208 100 L C 1.578 178.402 176.870 -0.078 0.000 1.073 100 L CA 1.585 56.376 54.840 -0.081 0.000 0.746 100 L CB -0.582 41.280 42.059 -0.330 0.000 0.891 100 L HN 0.166 nan 8.230 nan 0.000 0.433 101 Y N 0.091 120.421 120.300 0.051 0.000 2.373 101 Y HA 0.108 4.659 4.550 0.002 0.000 0.293 101 Y C 2.510 178.265 175.900 -0.242 0.000 1.129 101 Y CA 0.573 58.675 58.100 0.002 0.000 1.226 101 Y CB -1.533 36.991 38.460 0.106 0.000 1.000 101 Y HN 0.258 nan 8.280 nan 0.000 0.549 102 G N 0.060 108.629 108.800 -0.386 0.000 2.432 102 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 102 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 102 G C 1.527 176.111 174.900 -0.527 0.000 1.135 102 G CA 1.023 45.397 45.100 -1.211 0.000 0.767 102 G HN 0.343 nan 8.290 nan 0.000 0.550 103 N N -0.197 118.427 118.700 -0.127 0.000 2.299 103 N HA 0.150 4.891 4.740 0.002 0.000 0.187 103 N C 1.358 176.888 175.510 0.032 0.000 1.099 103 N CA 0.116 53.182 53.050 0.026 0.000 0.867 103 N CB 0.616 39.182 38.487 0.132 0.000 0.974 103 N HN 0.281 nan 8.380 nan 0.000 0.477 104 L N -0.005 121.246 121.223 0.045 0.000 2.808 104 L HA 0.265 4.606 4.340 0.002 0.000 0.246 104 L C 2.047 178.987 176.870 0.118 0.000 1.153 104 L CA -0.078 54.849 54.840 0.145 0.000 0.956 104 L CB 0.268 42.490 42.059 0.272 0.000 1.270 104 L HN -0.084 nan 8.230 nan 0.000 0.528 105 R N 0.707 121.198 120.500 -0.015 0.000 2.133 105 R HA -0.181 4.160 4.340 0.002 0.000 0.247 105 R C 1.785 178.065 176.300 -0.034 0.000 1.151 105 R CA 1.535 57.599 56.100 -0.061 0.000 0.971 105 R CB -0.048 30.136 30.300 -0.194 0.000 0.866 105 R HN 0.495 nan 8.270 nan 0.000 0.447 106 N N 0.010 118.689 118.700 -0.035 0.000 2.270 106 N HA -0.148 4.593 4.740 0.002 0.000 0.181 106 N C 1.511 176.960 175.510 -0.102 0.000 1.016 106 N CA 1.058 54.077 53.050 -0.052 0.000 0.870 106 N CB 0.071 38.534 38.487 -0.040 0.000 0.979 106 N HN 0.239 nan 8.380 nan 0.000 0.431 107 K N -0.547 119.776 120.400 -0.129 0.000 2.244 107 K HA 0.133 4.455 4.320 0.002 0.000 0.200 107 K C -0.489 175.673 176.600 -0.729 0.000 1.052 107 K CA 0.426 56.477 56.287 -0.394 0.000 0.980 107 K CB 0.448 32.744 32.500 -0.340 0.000 0.838 107 K HN -0.089 nan 8.250 nan 0.000 0.481 108 F N 1.952 121.890 119.950 -0.020 0.000 2.646 108 F HA 0.324 4.852 4.527 0.002 0.000 0.364 108 F C -0.589 175.186 175.800 -0.042 0.000 1.137 108 F CA -0.998 56.986 58.000 -0.027 0.000 1.085 108 F CB 1.413 40.402 39.000 -0.019 0.000 1.331 108 F HN -0.181 nan 8.300 nan 0.000 0.472 109 E N 2.609 122.843 120.200 0.057 0.000 2.390 109 E HA 0.364 4.715 4.350 0.002 0.000 0.261 109 E C -0.617 175.994 176.600 0.018 0.000 1.076 109 E CA -0.658 55.755 56.400 0.023 0.000 0.905 109 E CB 1.258 30.956 29.700 -0.003 0.000 0.984 109 E HN 0.400 nan 8.360 nan 0.000 0.427 110 L N 2.106 123.339 121.223 0.017 0.000 2.399 110 L HA 0.102 4.443 4.340 0.002 0.000 0.266 110 L C 0.052 176.917 176.870 -0.008 0.000 1.114 110 L CA -0.343 54.495 54.840 -0.003 0.000 0.804 110 L CB 0.454 42.544 42.059 0.052 0.000 1.146 110 L HN 0.367 nan 8.230 nan 0.000 0.451 111 D N 1.623 122.003 120.400 -0.033 0.000 2.531 111 D HA -0.015 4.627 4.640 0.002 0.000 0.239 111 D C 0.084 176.380 176.300 -0.006 0.000 1.144 111 D CA 0.065 54.050 54.000 -0.024 0.000 0.869 111 D CB 0.400 41.175 40.800 -0.042 0.000 1.160 111 D HN 0.170 nan 8.370 nan 0.000 0.484 112 K N 2.376 122.777 120.400 0.001 0.000 2.451 112 K HA -0.018 4.303 4.320 0.002 0.000 0.280 112 K C -0.164 176.441 176.600 0.008 0.000 1.020 112 K CA 0.064 56.357 56.287 0.010 0.000 1.008 112 K CB 0.163 32.668 32.500 0.009 0.000 0.917 112 K HN 0.328 nan 8.250 nan 0.000 0.478 113 D N 1.548 121.957 120.400 0.016 0.000 2.907 113 D HA -0.175 4.466 4.640 0.002 0.000 0.226 113 D C -0.663 175.641 176.300 0.007 0.000 1.141 113 D CA 1.350 55.359 54.000 0.015 0.000 0.779 113 D CB -1.743 39.065 40.800 0.012 0.000 1.095 113 D HN 0.628 nan 8.370 nan 0.000 0.430 114 S N -1.925 113.775 115.700 -0.000 0.000 2.707 114 S HA 0.551 5.022 4.470 0.002 0.000 0.276 114 S C 1.582 176.171 174.600 -0.017 0.000 1.179 114 S CA -0.534 57.655 58.200 -0.018 0.000 0.992 114 S CB 2.230 65.406 63.200 -0.041 0.000 1.030 114 S HN -0.108 nan 8.310 nan 0.000 0.554 115 V N 0.938 120.830 119.914 -0.036 0.000 2.287 115 V HA -0.159 3.962 4.120 0.002 0.000 0.248 115 V C 2.381 178.438 176.094 -0.061 0.000 1.053 115 V CA 1.911 64.189 62.300 -0.036 0.000 1.027 115 V CB -1.092 30.700 31.823 -0.051 0.000 0.646 115 V HN 0.768 nan 8.190 nan 0.000 0.447 116 L N -0.281 120.863 121.223 -0.130 0.000 2.027 116 L HA -0.172 4.169 4.340 0.002 0.000 0.206 116 L C 2.428 179.219 176.870 -0.132 0.000 1.074 116 L CA 1.957 56.646 54.840 -0.252 0.000 0.745 116 L CB -0.651 41.256 42.059 -0.253 0.000 0.898 116 L HN 0.400 nan 8.230 nan 0.000 0.433 117 D N 0.217 120.630 120.400 0.021 0.000 2.116 117 D HA -0.242 4.399 4.640 0.002 0.000 0.193 117 D C 1.688 178.050 176.300 0.102 0.000 0.998 117 D CA 1.565 55.632 54.000 0.113 0.000 0.836 117 D CB 0.067 40.908 40.800 0.068 0.000 0.951 117 D HN 0.190 nan 8.370 nan 0.000 0.449 118 D N -1.034 119.403 120.400 0.063 0.000 2.117 118 D HA -0.149 4.492 4.640 0.002 0.000 0.197 118 D C 1.762 178.117 176.300 0.092 0.000 0.987 118 D CA 0.547 54.589 54.000 0.070 0.000 0.829 118 D CB -0.544 40.292 40.800 0.060 0.000 0.961 118 D HN 0.287 nan 8.370 nan 0.000 0.460 119 F N 0.571 120.472 119.950 -0.081 0.000 2.075 119 F HA -0.184 4.344 4.527 0.002 0.000 0.297 119 F C 1.980 177.795 175.800 0.025 0.000 1.113 119 F CA 1.191 59.138 58.000 -0.089 0.000 1.218 119 F CB -0.380 38.474 39.000 -0.243 0.000 0.984 119 F HN -0.175 nan 8.300 nan 0.000 0.472 120 F N 1.076 121.071 119.950 0.076 0.000 2.161 120 F HA -0.213 4.315 4.527 0.002 0.000 0.300 120 F C 2.337 178.128 175.800 -0.015 0.000 1.089 120 F CA 1.333 59.330 58.000 -0.005 0.000 1.282 120 F CB -1.464 37.519 39.000 -0.029 0.000 1.010 120 F HN 0.050 nan 8.300 nan 0.000 0.485 121 N N 0.255 119.060 118.700 0.175 0.000 2.142 121 N HA -0.163 4.578 4.740 0.002 0.000 0.186 121 N C 1.969 177.505 175.510 0.044 0.000 1.023 121 N CA 0.978 54.088 53.050 0.100 0.000 0.852 121 N CB -0.445 38.090 38.487 0.080 0.000 0.998 121 N HN 0.293 nan 8.380 nan 0.000 0.424 122 K N 1.050 121.445 120.400 -0.008 0.000 2.057 122 K HA -0.070 4.251 4.320 0.002 0.000 0.207 122 K C 1.504 178.056 176.600 -0.080 0.000 1.049 122 K CA 1.170 57.429 56.287 -0.045 0.000 0.931 122 K CB 0.186 32.649 32.500 -0.062 0.000 0.714 122 K HN 0.157 nan 8.250 nan 0.000 0.440 123 V N -1.493 118.327 119.914 -0.155 0.000 3.621 123 V HA 0.080 4.201 4.120 0.002 0.000 0.285 123 V C 1.347 177.462 176.094 0.035 0.000 1.346 123 V CA 0.508 62.733 62.300 -0.124 0.000 1.104 123 V CB -0.262 31.368 31.823 -0.321 0.000 0.913 123 V HN 0.177 nan 8.190 nan 0.000 0.432 124 N N 2.470 121.227 118.700 0.096 0.000 2.060 124 N HA -0.226 4.515 4.740 0.002 0.000 0.195 124 N C 1.590 177.156 175.510 0.093 0.000 1.028 124 N CA 2.303 55.444 53.050 0.151 0.000 0.861 124 N CB -0.127 38.433 38.487 0.122 0.000 1.029 124 N HN 0.600 nan 8.380 nan 0.000 0.428 125 E N -0.557 119.673 120.200 0.051 0.000 2.476 125 E HA 0.064 4.415 4.350 0.002 0.000 0.191 125 E C 0.122 176.732 176.600 0.016 0.000 1.064 125 E CA 0.107 56.527 56.400 0.034 0.000 0.866 125 E CB -0.047 29.670 29.700 0.027 0.000 0.952 125 E HN 0.538 nan 8.360 nan 0.000 0.492 126 M N 0.556 120.157 119.600 0.002 0.000 2.444 126 M HA 0.148 4.629 4.480 0.002 0.000 0.319 126 M C 0.746 177.025 176.300 -0.035 0.000 1.183 126 M CA -0.498 54.793 55.300 -0.016 0.000 1.032 126 M CB 1.454 34.036 32.600 -0.030 0.000 1.569 126 M HN -0.150 nan 8.290 nan 0.000 0.468 127 S N 1.005 116.692 115.700 -0.022 0.000 2.624 127 S HA 0.396 4.867 4.470 0.002 0.000 0.263 127 S C 1.033 175.596 174.600 -0.062 0.000 1.287 127 S CA -0.267 57.922 58.200 -0.020 0.000 0.990 127 S CB 1.069 64.279 63.200 0.017 0.000 0.950 127 S HN 0.760 nan 8.310 nan 0.000 0.561 128 A N 0.677 123.463 122.820 -0.056 0.000 1.978 128 A HA -0.083 4.238 4.320 0.002 0.000 0.220 128 A C 1.977 179.501 177.584 -0.101 0.000 1.170 128 A CA 1.865 53.818 52.037 -0.140 0.000 0.636 128 A CB -1.102 17.903 19.000 0.008 0.000 0.810 128 A HN 0.888 nan 8.150 nan 0.000 0.448 129 E N -0.270 119.941 120.200 0.019 0.000 2.028 129 E HA -0.122 4.229 4.350 0.002 0.000 0.191 129 E C 2.044 178.735 176.600 0.151 0.000 0.988 129 E CA 1.543 58.027 56.400 0.139 0.000 0.799 129 E CB -0.207 29.577 29.700 0.139 0.000 0.755 129 E HN 0.657 nan 8.360 nan 0.000 0.447 130 K N 0.465 120.904 120.400 0.065 0.000 2.148 130 K HA -0.068 4.253 4.320 0.002 0.000 0.204 130 K C 2.114 178.745 176.600 0.051 0.000 1.050 130 K CA 0.772 57.089 56.287 0.049 0.000 0.942 130 K CB 0.080 32.592 32.500 0.020 0.000 0.724 130 K HN -0.071 nan 8.250 nan 0.000 0.446 131 R N -0.417 120.089 120.500 0.009 0.000 2.096 131 R HA -0.133 4.208 4.340 0.002 0.000 0.240 131 R C 2.397 178.777 176.300 0.133 0.000 1.139 131 R CA 1.697 57.810 56.100 0.021 0.000 0.952 131 R CB -0.610 29.617 30.300 -0.120 0.000 0.854 131 R HN 0.367 nan 8.270 nan 0.000 0.436 132 G N 0.242 109.094 108.800 0.086 0.000 2.422 132 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 132 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 132 G C 1.271 176.331 174.900 0.267 0.000 1.146 132 G CA 0.357 45.537 45.100 0.132 0.000 0.769 132 G HN 0.231 nan 8.290 nan 0.000 0.547 133 Q N 0.135 120.075 119.800 0.234 0.000 2.079 133 Q HA -0.046 4.295 4.340 0.002 0.000 0.200 133 Q C 2.475 178.543 176.000 0.113 0.000 0.974 133 Q CA 0.779 56.644 55.803 0.103 0.000 0.840 133 Q CB -0.349 28.395 28.738 0.009 0.000 0.898 133 Q HN 0.379 nan 8.270 nan 0.000 0.430 134 E N 0.819 121.107 120.200 0.147 0.000 2.118 134 E HA -0.161 4.190 4.350 0.002 0.000 0.195 134 E C 2.035 178.804 176.600 0.283 0.000 0.992 134 E CA 0.490 57.011 56.400 0.202 0.000 0.804 134 E CB -0.209 29.614 29.700 0.205 0.000 0.741 134 E HN 0.167 nan 8.360 nan 0.000 0.458 135 L N 1.682 123.075 121.223 0.283 0.000 1.989 135 L HA -0.205 4.136 4.340 0.002 0.000 0.211 135 L C 2.054 178.995 176.870 0.119 0.000 1.071 135 L CA 1.903 56.833 54.840 0.149 0.000 0.749 135 L CB -0.473 41.602 42.059 0.027 0.000 0.890 135 L HN -0.020 nan 8.230 nan 0.000 0.431 136 K N -0.353 120.098 120.400 0.085 0.000 2.097 136 K HA -0.233 4.089 4.320 0.002 0.000 0.214 136 K C 1.282 177.956 176.600 0.123 0.000 1.052 136 K CA 1.853 58.189 56.287 0.082 0.000 0.932 136 K CB -0.489 32.036 32.500 0.042 0.000 0.716 136 K HN 0.460 nan 8.250 nan 0.000 0.455 137 N N 0.979 119.748 118.700 0.116 0.000 2.370 137 N HA -0.055 4.686 4.740 0.002 0.000 0.198 137 N C -0.128 175.453 175.510 0.119 0.000 1.156 137 N CA 0.209 53.322 53.050 0.105 0.000 0.839 137 N CB 0.001 38.540 38.487 0.087 0.000 0.989 137 N HN 0.150 nan 8.380 nan 0.000 0.468 138 N N 1.241 120.026 118.700 0.141 0.000 2.589 138 N HA 0.091 4.833 4.740 0.002 0.000 0.232 138 N C 0.838 176.407 175.510 0.098 0.000 1.015 138 N CA -0.064 53.058 53.050 0.121 0.000 0.931 138 N CB 1.138 39.688 38.487 0.105 0.000 1.150 138 N HN -0.104 nan 8.380 nan 0.000 0.512 139 K N 1.186 121.628 120.400 0.071 0.000 2.032 139 K HA -0.043 4.278 4.320 0.002 0.000 0.209 139 K C 1.705 178.320 176.600 0.024 0.000 1.048 139 K CA 1.442 57.753 56.287 0.041 0.000 0.927 139 K CB 0.077 32.594 32.500 0.027 0.000 0.712 139 K HN 0.341 nan 8.250 nan 0.000 0.441 140 S N 0.492 116.210 115.700 0.030 0.000 2.368 140 S HA -0.192 4.280 4.470 0.002 0.000 0.226 140 S C 1.895 176.517 174.600 0.035 0.000 1.044 140 S CA 1.788 60.004 58.200 0.027 0.000 1.062 140 S CB -0.394 62.821 63.200 0.024 0.000 0.931 140 S HN 0.249 nan 8.310 nan 0.000 0.440 141 I N 1.160 121.749 120.570 0.031 0.000 2.163 141 I HA -0.155 4.017 4.170 0.002 0.000 0.240 141 I C 2.705 178.848 176.117 0.044 0.000 1.081 141 I CA 1.214 62.552 61.300 0.063 0.000 1.353 141 I CB -0.417 37.581 38.000 -0.003 0.000 1.054 141 I HN 0.336 nan 8.210 nan 0.000 0.407 142 E N 1.253 121.432 120.200 -0.035 0.000 2.086 142 E HA -0.292 4.060 4.350 0.002 0.000 0.200 142 E C 1.899 178.386 176.600 -0.188 0.000 1.012 142 E CA 1.835 58.008 56.400 -0.378 0.000 0.812 142 E CB 0.000 29.587 29.700 -0.189 0.000 0.743 142 E HN 0.432 nan 8.360 nan 0.000 0.453 143 N N 0.430 119.085 118.700 -0.075 0.000 2.058 143 N HA -0.135 4.606 4.740 0.002 0.000 0.191 143 N C 1.997 177.504 175.510 -0.006 0.000 1.037 143 N CA 0.914 53.939 53.050 -0.042 0.000 0.848 143 N CB -0.413 38.056 38.487 -0.030 0.000 1.021 143 N HN 0.184 nan 8.380 nan 0.000 0.422 144 L N -0.294 120.968 121.223 0.065 0.000 2.046 144 L HA -0.189 4.152 4.340 0.002 0.000 0.208 144 L C 2.253 179.139 176.870 0.027 0.000 1.077 144 L CA 1.193 56.142 54.840 0.182 0.000 0.747 144 L CB -0.544 41.741 42.059 0.377 0.000 0.896 144 L HN 0.319 nan 8.230 nan 0.000 0.432 145 H N -0.153 118.786 119.070 -0.218 0.000 2.292 145 H HA -0.281 4.276 4.556 0.002 0.000 0.292 145 H C 1.865 176.783 175.328 -0.684 0.000 1.100 145 H CA 2.404 58.056 56.048 -0.660 0.000 1.238 145 H CB -0.037 29.305 29.762 -0.700 0.000 1.355 145 H HN 0.384 nan 8.280 nan 0.000 0.484 146 H N -0.524 118.409 119.070 -0.229 0.000 2.543 146 H HA 0.081 4.638 4.556 0.002 0.000 0.269 146 H C 1.551 176.700 175.328 -0.299 0.000 1.005 146 H CA 0.641 56.547 56.048 -0.235 0.000 1.146 146 H CB 0.276 29.895 29.762 -0.238 0.000 1.353 146 H HN 0.577 nan 8.280 nan 0.000 0.595 147 E N -0.355 119.651 120.200 -0.324 0.000 2.385 147 E HA 0.007 4.359 4.350 0.002 0.000 0.194 147 E C -0.125 175.862 176.600 -1.023 0.000 1.013 147 E CA 0.437 56.467 56.400 -0.616 0.000 0.866 147 E CB 0.369 29.652 29.700 -0.695 0.000 0.832 147 E HN 0.436 nan 8.360 nan 0.000 0.500 148 F N 0.032 119.720 119.950 -0.435 0.000 2.805 148 F HA 0.183 4.711 4.527 0.002 0.000 0.317 148 F C 0.615 176.127 175.800 -0.481 0.000 1.146 148 F CA -0.985 56.748 58.000 -0.445 0.000 1.265 148 F CB 0.091 38.763 39.000 -0.547 0.000 0.992 148 F HN 0.032 nan 8.300 nan 0.000 0.511 149 C N -0.990 118.104 119.300 -0.342 0.000 2.345 149 C HA 0.918 5.379 4.460 0.002 0.000 0.369 149 C C 1.258 176.168 174.990 -0.133 0.000 1.273 149 C CA -0.655 58.197 59.018 -0.278 0.000 2.310 149 C CB 0.414 28.011 27.740 -0.239 0.000 2.219 149 C HN 0.498 nan 8.230 nan 0.000 0.587 150 G N -0.282 108.476 108.800 -0.069 0.000 2.616 150 G HA2 0.445 4.407 3.960 0.002 0.000 0.268 150 G HA3 0.445 4.407 3.960 0.002 0.000 0.268 150 G C -0.664 174.220 174.900 -0.026 0.000 1.213 150 G CA -0.333 44.748 45.100 -0.032 0.000 0.926 150 G HN 1.088 nan 8.290 nan 0.000 0.523 151 Q N -1.670 118.118 119.800 -0.020 0.000 2.368 151 Q HA 0.438 4.780 4.340 0.002 0.000 0.237 151 Q C -0.466 175.532 176.000 -0.004 0.000 0.987 151 Q CA -0.548 55.244 55.803 -0.018 0.000 0.896 151 Q CB 1.504 30.230 28.738 -0.020 0.000 1.241 151 Q HN 0.612 nan 8.270 nan 0.000 0.485 152 V N 1.844 121.756 119.914 -0.004 0.000 2.419 152 V HA 0.321 4.442 4.120 0.002 0.000 0.287 152 V C -0.614 175.479 176.094 -0.003 0.000 1.017 152 V CA -0.157 62.145 62.300 0.003 0.000 0.844 152 V CB 1.434 33.264 31.823 0.013 0.000 1.011 152 V HN 1.035 nan 8.190 nan 0.000 0.429 153 E N 4.405 124.604 120.200 -0.001 0.000 2.364 153 E HA 0.206 4.557 4.350 0.002 0.000 0.196 153 E C 0.088 176.687 176.600 -0.002 0.000 0.990 153 E CA 0.645 57.043 56.400 -0.004 0.000 0.886 153 E CB 0.340 30.038 29.700 -0.004 0.000 0.866 153 E HN 0.935 nan 8.360 nan 0.000 0.493 154 N N -0.815 117.886 118.700 0.002 0.000 2.825 154 N HA 0.075 4.817 4.740 0.002 0.000 0.253 154 N C 0.309 175.824 175.510 0.009 0.000 1.426 154 N CA -0.923 52.130 53.050 0.004 0.000 0.851 154 N CB 0.610 39.099 38.487 0.004 0.000 1.470 154 N HN -0.147 nan 8.380 nan 0.000 0.517 155 R N -0.573 119.932 120.500 0.009 0.000 2.152 155 R HA -0.063 4.278 4.340 0.002 0.000 0.232 155 R C -0.402 175.909 176.300 0.018 0.000 1.117 155 R CA 1.788 57.896 56.100 0.014 0.000 0.981 155 R CB -0.767 29.539 30.300 0.011 0.000 0.870 155 R HN 0.575 nan 8.270 nan 0.000 0.451 156 D N 1.110 121.519 120.400 0.015 0.000 2.351 156 D HA -0.100 4.541 4.640 0.002 0.000 0.216 156 D C 0.769 177.082 176.300 0.022 0.000 0.968 156 D CA 1.059 55.070 54.000 0.018 0.000 0.899 156 D CB -0.025 40.782 40.800 0.013 0.000 0.907 156 D HN 0.318 nan 8.370 nan 0.000 0.514 157 D N -0.309 120.105 120.400 0.023 0.000 2.289 157 D HA 0.016 4.657 4.640 0.002 0.000 0.207 157 D C 2.054 178.382 176.300 0.046 0.000 0.966 157 D CA 0.473 54.491 54.000 0.030 0.000 0.868 157 D CB 0.276 41.090 40.800 0.023 0.000 0.943 157 D HN 0.462 nan 8.370 nan 0.000 0.514 158 I N -3.387 117.213 120.570 0.049 0.000 4.032 158 I HA 0.127 4.298 4.170 0.002 0.000 0.313 158 I C 1.639 177.795 176.117 0.065 0.000 1.272 158 I CA 0.073 61.416 61.300 0.071 0.000 1.307 158 I CB 0.107 38.153 38.000 0.075 0.000 1.155 158 I HN -0.224 nan 8.210 nan 0.000 0.431 159 L N 0.953 122.203 121.223 0.045 0.000 2.477 159 L HA 0.156 4.497 4.340 0.002 0.000 0.220 159 L C 0.285 177.174 176.870 0.031 0.000 1.106 159 L CA 0.340 55.202 54.840 0.036 0.000 0.851 159 L CB -0.241 41.834 42.059 0.026 0.000 0.994 159 L HN 0.260 nan 8.230 nan 0.000 0.462 160 D N 1.244 121.663 120.400 0.032 0.000 2.453 160 D HA 0.020 4.662 4.640 0.002 0.000 0.223 160 D C -0.165 176.154 176.300 0.032 0.000 1.183 160 D CA 0.147 54.163 54.000 0.026 0.000 0.933 160 D CB 1.044 41.858 40.800 0.022 0.000 1.038 160 D HN -0.195 nan 8.370 nan 0.000 0.513 161 V N 4.543 124.474 119.914 0.027 0.000 2.096 161 V HA 0.157 4.278 4.120 0.002 0.000 0.259 161 V C 0.629 176.728 176.094 0.008 0.000 1.420 161 V CA -0.132 62.184 62.300 0.027 0.000 1.336 161 V CB 0.110 31.944 31.823 0.018 0.000 1.394 161 V HN 0.502 nan 8.190 nan 0.000 0.494 162 D N 2.736 123.142 120.400 0.010 0.000 2.369 162 D HA 0.037 4.678 4.640 0.002 0.000 0.231 162 D C 0.987 177.267 176.300 -0.033 0.000 0.967 162 D CA 0.973 54.968 54.000 -0.008 0.000 0.905 162 D CB -0.226 40.575 40.800 0.001 0.000 1.044 162 D HN 0.554 nan 8.370 nan 0.000 0.487 163 T N -2.307 112.235 114.554 -0.021 0.000 2.909 163 T HA 0.450 4.801 4.350 0.002 0.000 0.289 163 T C -0.690 174.007 174.700 -0.006 0.000 1.005 163 T CA -0.632 61.428 62.100 -0.066 0.000 1.084 163 T CB 1.478 70.304 68.868 -0.070 0.000 0.975 163 T HN 0.309 nan 8.240 nan 0.000 0.509 164 H N 0.457 119.361 119.070 -0.276 0.000 2.771 164 H HA 0.517 5.075 4.556 0.003 0.000 0.361 164 H C -1.783 173.469 175.328 -0.126 0.000 1.108 164 H CA -1.532 54.403 56.048 -0.188 0.000 1.201 164 H CB 1.037 30.562 29.762 -0.395 0.000 1.681 164 H HN 0.654 nan 8.280 nan 0.000 0.534 165 F N 5.696 125.338 119.950 -0.513 0.000 2.408 165 F HA 0.378 4.906 4.527 0.002 0.000 0.344 165 F C 0.483 176.004 175.800 -0.465 0.000 1.112 165 F CA -0.560 57.236 58.000 -0.340 0.000 1.096 165 F CB 0.866 39.768 39.000 -0.163 0.000 1.129 165 F HN 0.461 nan 8.300 nan 0.000 0.486 166 I N 1.333 121.918 120.570 0.025 0.000 3.145 166 I HA 0.876 5.047 4.170 0.002 0.000 0.313 166 I C -1.848 174.366 176.117 0.162 0.000 1.122 166 I CA -1.139 60.204 61.300 0.073 0.000 0.987 166 I CB 2.272 40.330 38.000 0.096 0.000 1.236 166 I HN 0.382 nan 8.210 nan 0.000 0.453 167 V N 3.128 123.066 119.914 0.040 0.000 2.925 167 V HA 0.617 4.738 4.120 0.002 0.000 0.311 167 V C -1.762 174.283 176.094 -0.082 0.000 1.104 167 V CA -0.454 61.924 62.300 0.131 0.000 0.954 167 V CB 2.308 34.248 31.823 0.195 0.000 1.022 167 V HN 0.674 nan 8.190 nan 0.000 0.427 168 F N 5.573 125.638 119.950 0.192 0.000 2.467 168 F HA 0.780 5.308 4.527 0.002 0.000 0.336 168 F C 0.109 176.125 175.800 0.360 0.000 1.123 168 F CA -0.746 57.397 58.000 0.239 0.000 0.964 168 F CB 2.136 41.225 39.000 0.149 0.000 1.136 168 F HN 0.548 nan 8.300 nan 0.000 0.447 169 V N 0.441 120.606 119.914 0.418 0.000 3.001 169 V HA 0.569 4.691 4.120 0.002 0.000 0.314 169 V C -0.973 175.197 176.094 0.128 0.000 1.099 169 V CA -1.032 61.391 62.300 0.204 0.000 0.989 169 V CB 1.817 33.714 31.823 0.123 0.000 1.040 169 V HN 0.802 nan 8.190 nan 0.000 0.434 170 Q N 1.736 121.407 119.800 -0.216 0.000 2.331 170 Q HA 0.677 5.018 4.340 0.002 0.000 0.257 170 Q C -1.415 174.573 176.000 -0.020 0.000 0.957 170 Q CA -0.456 55.265 55.803 -0.136 0.000 0.923 170 Q CB 1.211 29.715 28.738 -0.389 0.000 1.212 170 Q HN 0.824 nan 8.270 nan 0.000 0.443 171 I N 4.374 124.980 120.570 0.060 0.000 2.439 171 I HA 0.147 4.318 4.170 0.002 0.000 0.283 171 I C -0.284 175.883 176.117 0.083 0.000 1.023 171 I CA -0.414 60.926 61.300 0.068 0.000 1.100 171 I CB 1.615 39.667 38.000 0.087 0.000 1.238 171 I HN 0.814 nan 8.210 nan 0.000 0.445 172 E N 4.448 124.696 120.200 0.080 0.000 2.297 172 E HA -0.273 4.078 4.350 0.002 0.000 0.228 172 E C 1.001 177.703 176.600 0.171 0.000 1.213 172 E CA 0.611 57.074 56.400 0.104 0.000 0.712 172 E CB -1.285 28.474 29.700 0.098 0.000 1.202 172 E HN 1.219 nan 8.360 nan 0.000 0.376 173 G N 0.047 108.947 108.800 0.166 0.000 2.148 173 G HA2 -0.357 3.604 3.960 0.002 0.000 0.254 173 G HA3 -0.357 3.604 3.960 0.002 0.000 0.254 173 G C 0.095 175.191 174.900 0.326 0.000 0.981 173 G CA 0.815 46.067 45.100 0.253 0.000 0.670 173 G HN 0.248 nan 8.290 nan 0.000 0.528 174 K N 0.091 120.597 120.400 0.176 0.000 2.345 174 K HA 0.679 5.000 4.320 0.002 0.000 0.255 174 K C 0.466 177.155 176.600 0.147 0.000 0.934 174 K CA -0.855 55.460 56.287 0.046 0.000 0.801 174 K CB 0.927 33.382 32.500 -0.075 0.000 1.137 174 K HN 0.156 nan 8.250 nan 0.000 0.424 175 I N 5.706 126.400 120.570 0.206 0.000 2.421 175 I HA 0.117 4.288 4.170 0.002 0.000 0.291 175 I C -0.243 176.066 176.117 0.321 0.000 1.089 175 I CA -0.234 61.276 61.300 0.350 0.000 1.354 175 I CB 0.240 38.440 38.000 0.333 0.000 1.413 175 I HN 0.334 nan 8.210 nan 0.000 0.513 176 I N 6.778 127.524 120.570 0.294 0.000 2.330 176 I HA 0.212 4.383 4.170 0.002 0.000 0.289 176 I C 0.437 176.643 176.117 0.149 0.000 1.001 176 I CA -0.427 60.991 61.300 0.196 0.000 1.193 176 I CB 1.227 39.298 38.000 0.118 0.000 1.345 176 I HN 0.633 nan 8.210 nan 0.000 0.461 177 E N 7.460 127.714 120.200 0.089 0.000 2.259 177 E HA 0.387 4.738 4.350 0.002 0.000 0.281 177 E C -1.428 175.021 176.600 -0.250 0.000 1.037 177 E CA -0.433 55.782 56.400 -0.309 0.000 0.854 177 E CB 0.907 30.493 29.700 -0.190 0.000 1.051 177 E HN 0.510 nan 8.360 nan 0.000 0.409 178 L N 4.778 125.827 121.223 -0.289 0.000 2.319 178 L HA 0.376 4.717 4.340 0.002 0.000 0.281 178 L C -0.667 176.129 176.870 -0.124 0.000 1.005 178 L CA -0.740 53.946 54.840 -0.257 0.000 0.828 178 L CB 1.515 43.338 42.059 -0.395 0.000 1.227 178 L HN 0.516 nan 8.230 nan 0.000 0.415 179 D N 1.978 122.419 120.400 0.069 0.000 2.575 179 D HA 0.267 4.908 4.640 0.002 0.000 0.250 179 D C 0.951 177.458 176.300 0.344 0.000 1.279 179 D CA -0.423 53.716 54.000 0.232 0.000 0.925 179 D CB 2.237 43.184 40.800 0.245 0.000 1.261 179 D HN 0.528 nan 8.370 nan 0.000 0.567 180 G N 2.955 111.929 108.800 0.290 0.000 2.535 180 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 180 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 180 G C 1.229 176.132 174.900 0.004 0.000 1.122 180 G CA 0.425 45.558 45.100 0.054 0.000 0.769 180 G HN 0.484 nan 8.290 nan 0.000 0.549 181 R N -0.059 120.495 120.500 0.090 0.000 2.161 181 R HA 0.148 4.489 4.340 0.002 0.000 0.213 181 R C 0.789 177.101 176.300 0.021 0.000 1.055 181 R CA 0.256 56.360 56.100 0.007 0.000 0.996 181 R CB 0.063 30.345 30.300 -0.030 0.000 0.901 181 R HN 0.217 nan 8.270 nan 0.000 0.456 182 K N 0.990 121.435 120.400 0.076 0.000 2.138 182 K HA 0.045 4.367 4.320 0.002 0.000 0.251 182 K C 0.302 176.884 176.600 -0.029 0.000 1.015 182 K CA -0.335 55.937 56.287 -0.025 0.000 0.917 182 K CB 0.643 33.097 32.500 -0.077 0.000 1.021 182 K HN -0.080 nan 8.250 nan 0.000 0.485 183 D N 0.400 120.638 120.400 -0.269 0.000 2.317 183 D HA -0.029 4.612 4.640 0.002 0.000 0.211 183 D C -0.005 176.119 176.300 -0.294 0.000 0.966 183 D CA 1.185 55.051 54.000 -0.224 0.000 0.876 183 D CB 0.101 40.739 40.800 -0.269 0.000 0.927 183 D HN 0.524 nan 8.370 nan 0.000 0.519 184 H N -3.311 115.479 119.070 -0.467 0.000 2.981 184 H HA 0.477 5.034 4.556 0.002 0.000 0.327 184 H C -2.970 171.504 175.328 -1.424 0.000 1.342 184 H CA -2.137 53.213 56.048 -1.164 0.000 1.123 184 H CB -0.103 29.091 29.762 -0.946 0.000 1.851 184 H HN -0.349 nan 8.280 nan 0.000 0.531 185 P HA 0.127 nan 4.420 nan 0.000 0.269 185 P C -0.457 176.560 177.300 -0.472 0.000 1.217 185 P CA -0.138 62.402 63.100 -0.933 0.000 0.783 185 P CB 0.404 31.654 31.700 -0.750 0.000 0.898 186 T N 1.030 115.443 114.554 -0.235 0.000 2.770 186 T HA 0.305 4.656 4.350 0.002 0.000 0.297 186 T C -0.037 174.545 174.700 -0.197 0.000 0.997 186 T CA -0.535 61.467 62.100 -0.164 0.000 0.949 186 T CB 0.255 69.001 68.868 -0.202 0.000 0.941 186 T HN 0.022 nan 8.240 nan 0.000 0.457 187 V N 5.266 125.124 119.914 -0.094 0.000 2.488 187 V HA 0.154 4.276 4.120 0.002 0.000 0.277 187 V C 0.897 176.858 176.094 -0.222 0.000 1.046 187 V CA -0.174 62.076 62.300 -0.084 0.000 0.986 187 V CB 0.377 32.169 31.823 -0.051 0.000 0.989 187 V HN 0.893 nan 8.190 nan 0.000 0.475 188 H N 3.254 122.328 119.070 0.008 0.000 2.296 188 H HA 0.298 4.855 4.556 0.002 0.000 0.328 188 H C 0.657 175.956 175.328 -0.049 0.000 1.162 188 H CA 1.314 57.365 56.048 0.006 0.000 1.717 188 H CB 0.914 30.717 29.762 0.069 0.000 1.514 188 H HN 0.788 nan 8.280 nan 0.000 0.621 189 C N -0.673 118.687 119.300 0.102 0.000 3.318 189 C HA 0.610 5.071 4.460 0.002 0.000 0.329 189 C C -0.010 174.948 174.990 -0.052 0.000 1.449 189 C CA -1.338 57.673 59.018 -0.011 0.000 1.397 189 C CB 0.261 28.044 27.740 0.071 0.000 1.810 189 C HN 0.137 nan 8.230 nan 0.000 0.449 190 F N 0.863 120.865 119.950 0.086 0.000 2.440 190 F HA 0.634 5.163 4.527 0.003 0.000 0.323 190 F C 1.195 177.054 175.800 0.099 0.000 1.192 190 F CA 1.155 59.206 58.000 0.085 0.000 1.252 190 F CB 0.958 39.992 39.000 0.057 0.000 1.214 190 F HN 1.046 nan 8.300 nan 0.000 0.578 191 T N 0.316 115.084 114.554 0.356 0.000 2.658 191 T HA 0.445 4.796 4.350 0.002 0.000 0.306 191 T C -1.819 173.013 174.700 0.220 0.000 1.544 191 T CA -0.822 61.431 62.100 0.255 0.000 0.991 191 T CB 0.906 69.939 68.868 0.276 0.000 1.774 191 T HN 0.798 nan 8.240 nan 0.000 0.479 192 N N -0.990 117.830 118.700 0.200 0.000 2.774 192 N HA 0.540 5.281 4.740 0.002 0.000 0.264 192 N C 1.287 176.907 175.510 0.184 0.000 1.415 192 N CA -0.113 53.033 53.050 0.159 0.000 0.815 192 N CB 0.129 38.681 38.487 0.108 0.000 1.514 192 N HN 0.769 nan 8.380 nan 0.000 0.523 193 G N -0.073 108.807 108.800 0.132 0.000 2.631 193 G HA2 -0.353 3.608 3.960 0.002 0.000 0.219 193 G HA3 -0.353 3.608 3.960 0.002 0.000 0.219 193 G C 0.571 175.582 174.900 0.185 0.000 1.214 193 G CA 1.567 46.748 45.100 0.134 0.000 0.785 193 G HN 0.744 nan 8.290 nan 0.000 0.596 194 D N 0.908 121.398 120.400 0.150 0.000 2.149 194 D HA -0.090 4.552 4.640 0.002 0.000 0.198 194 D C 2.015 178.453 176.300 0.230 0.000 0.990 194 D CA 1.026 55.121 54.000 0.157 0.000 0.839 194 D CB -0.258 40.597 40.800 0.091 0.000 0.948 194 D HN 0.261 nan 8.370 nan 0.000 0.460 195 N N -0.433 118.401 118.700 0.223 0.000 2.299 195 N HA -0.006 4.735 4.740 0.002 0.000 0.187 195 N C 1.371 177.048 175.510 0.278 0.000 1.099 195 N CA -0.195 53.000 53.050 0.241 0.000 0.867 195 N CB -0.076 38.499 38.487 0.146 0.000 0.974 195 N HN 0.135 nan 8.380 nan 0.000 0.477 196 F N 2.086 122.123 119.950 0.146 0.000 2.069 196 F HA -0.173 4.355 4.527 0.002 0.000 0.298 196 F C 2.072 177.899 175.800 0.045 0.000 1.113 196 F CA 1.047 59.104 58.000 0.095 0.000 1.214 196 F CB -0.474 38.578 39.000 0.087 0.000 0.978 196 F HN -0.032 nan 8.300 nan 0.000 0.474 197 L N -0.298 120.852 121.223 -0.122 0.000 2.043 197 L HA -0.262 4.079 4.340 0.002 0.000 0.212 197 L C 2.011 178.621 176.870 -0.434 0.000 1.075 197 L CA 1.998 56.613 54.840 -0.376 0.000 0.752 197 L CB -1.134 40.720 42.059 -0.342 0.000 0.891 197 L HN 0.302 nan 8.230 nan 0.000 0.432 198 Y N -0.700 119.525 120.300 -0.125 0.000 2.206 198 Y HA -0.119 4.433 4.550 0.002 0.000 0.292 198 Y C 2.467 178.272 175.900 -0.157 0.000 1.123 198 Y CA 1.157 59.200 58.100 -0.096 0.000 1.142 198 Y CB -0.604 37.834 38.460 -0.037 0.000 1.006 198 Y HN 0.182 nan 8.280 nan 0.000 0.518 199 D N -0.507 119.885 120.400 -0.014 0.000 2.149 199 D HA -0.146 4.495 4.640 0.002 0.000 0.198 199 D C 2.013 178.142 176.300 -0.285 0.000 0.990 199 D CA 1.883 55.822 54.000 -0.102 0.000 0.839 199 D CB -0.532 40.249 40.800 -0.032 0.000 0.948 199 D HN 0.298 nan 8.370 nan 0.000 0.460 200 T N 0.102 114.373 114.554 -0.472 0.000 2.746 200 T HA -0.087 4.264 4.350 0.002 0.000 0.267 200 T C 1.996 176.263 174.700 -0.721 0.000 1.039 200 T CA 1.442 63.114 62.100 -0.712 0.000 1.142 200 T CB -0.598 67.693 68.868 -0.962 0.000 0.866 200 T HN 0.266 nan 8.240 nan 0.000 0.444 201 G N 1.666 110.172 108.800 -0.490 0.000 2.418 201 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 201 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 201 G C 1.608 176.181 174.900 -0.545 0.000 1.158 201 G CA 0.820 45.635 45.100 -0.476 0.000 0.771 201 G HN 0.435 nan 8.290 nan 0.000 0.545 202 K N -0.079 120.120 120.400 -0.335 0.000 2.063 202 K HA 0.016 4.338 4.320 0.002 0.000 0.208 202 K C 2.421 178.810 176.600 -0.353 0.000 1.048 202 K CA 1.041 57.165 56.287 -0.271 0.000 0.928 202 K CB -0.262 32.143 32.500 -0.159 0.000 0.713 202 K HN 0.326 nan 8.250 nan 0.000 0.442 203 I N 0.776 121.087 120.570 -0.431 0.000 2.163 203 I HA -0.300 3.871 4.170 0.002 0.000 0.243 203 I C 2.185 177.995 176.117 -0.512 0.000 1.085 203 I CA 1.309 62.333 61.300 -0.459 0.000 1.347 203 I CB -0.220 37.424 38.000 -0.594 0.000 1.044 203 I HN 0.111 nan 8.210 nan 0.000 0.408 204 I N 0.113 120.207 120.570 -0.793 0.000 2.179 204 I HA -0.320 3.851 4.170 0.002 0.000 0.242 204 I C 2.640 178.351 176.117 -0.677 0.000 1.088 204 I CA 1.480 62.223 61.300 -0.927 0.000 1.357 204 I CB -0.355 36.572 38.000 -1.789 0.000 1.051 204 I HN 0.249 nan 8.210 nan 0.000 0.409 205 Q N 0.476 119.866 119.800 -0.684 0.000 2.045 205 Q HA -0.285 4.056 4.340 0.002 0.000 0.206 205 Q C 1.764 177.613 176.000 -0.251 0.000 0.991 205 Q CA 2.446 58.009 55.803 -0.400 0.000 0.851 205 Q CB -0.179 28.387 28.738 -0.288 0.000 0.911 205 Q HN 0.560 nan 8.270 nan 0.000 0.418 206 D N -0.407 119.845 120.400 -0.246 0.000 2.162 206 D HA -0.089 4.552 4.640 0.002 0.000 0.203 206 D C 1.610 177.776 176.300 -0.223 0.000 0.967 206 D CA 0.829 54.718 54.000 -0.186 0.000 0.840 206 D CB 0.081 40.788 40.800 -0.155 0.000 0.972 206 D HN 0.042 nan 8.370 nan 0.000 0.482 207 K N -0.886 119.328 120.400 -0.310 0.000 2.186 207 K HA -0.006 4.315 4.320 0.002 0.000 0.202 207 K C 0.709 176.863 176.600 -0.743 0.000 1.052 207 K CA 0.904 56.875 56.287 -0.526 0.000 0.965 207 K CB 0.224 32.335 32.500 -0.648 0.000 0.746 207 K HN 0.135 nan 8.250 nan 0.000 0.457 208 F N -0.829 118.969 119.950 -0.254 0.000 2.495 208 F HA 0.209 4.738 4.527 0.003 0.000 0.272 208 F C 1.778 177.510 175.800 -0.112 0.000 0.919 208 F CA -0.393 57.482 58.000 -0.209 0.000 1.178 208 F CB -0.074 38.752 39.000 -0.290 0.000 1.030 208 F HN -0.184 nan 8.300 nan 0.000 0.777 209 I N 0.617 121.202 120.570 0.025 0.000 2.094 209 I HA -0.200 3.971 4.170 0.002 0.000 0.234 209 I C 2.136 178.282 176.117 0.048 0.000 1.063 209 I CA 1.591 62.919 61.300 0.048 0.000 1.328 209 I CB -0.399 37.566 38.000 -0.057 0.000 1.058 209 I HN 0.147 nan 8.210 nan 0.000 0.400 210 E N 0.663 120.857 120.200 -0.010 0.000 2.274 210 E HA -0.240 4.112 4.350 0.002 0.000 0.194 210 E C 1.993 178.588 176.600 -0.008 0.000 0.996 210 E CA 0.710 57.109 56.400 -0.002 0.000 0.840 210 E CB -0.063 29.622 29.700 -0.025 0.000 0.772 210 E HN 0.357 nan 8.360 nan 0.000 0.491 211 K N 0.909 121.289 120.400 -0.033 0.000 2.288 211 K HA -0.068 4.253 4.320 0.002 0.000 0.201 211 K C 0.684 177.288 176.600 0.006 0.000 1.048 211 K CA 0.252 56.516 56.287 -0.039 0.000 0.956 211 K CB 0.084 32.523 32.500 -0.103 0.000 0.746 211 K HN 0.027 nan 8.250 nan 0.000 0.461 212 C N 2.385 121.712 119.300 0.045 0.000 2.499 212 C HA 0.264 4.726 4.460 0.002 0.000 0.386 212 C C 0.144 175.176 174.990 0.070 0.000 1.293 212 C CA -0.729 58.338 59.018 0.082 0.000 1.884 212 C CB -0.293 27.530 27.740 0.139 0.000 2.509 212 C HN 0.370 nan 8.230 nan 0.000 0.566 213 K N 4.005 124.442 120.400 0.061 0.000 3.277 213 K HA 0.303 4.624 4.320 0.002 0.000 0.280 213 K C -0.566 176.069 176.600 0.058 0.000 1.182 213 K CA 0.323 56.640 56.287 0.051 0.000 1.219 213 K CB -0.220 32.304 32.500 0.040 0.000 1.373 213 K HN 0.768 nan 8.250 nan 0.000 0.392 214 D N -1.231 119.212 120.400 0.072 0.000 2.809 214 D HA -0.034 4.607 4.640 0.002 0.000 0.336 214 D C -1.663 174.691 176.300 0.091 0.000 1.367 214 D CA -0.678 53.365 54.000 0.073 0.000 0.815 214 D CB 0.856 41.699 40.800 0.071 0.000 1.381 214 D HN -0.019 nan 8.370 nan 0.000 0.471 215 D N 0.927 121.377 120.400 0.083 0.000 2.489 215 D HA 0.154 4.795 4.640 0.002 0.000 0.237 215 D C -0.571 175.801 176.300 0.120 0.000 1.212 215 D CA -0.195 53.861 54.000 0.094 0.000 1.058 215 D CB -0.297 40.540 40.800 0.062 0.000 1.098 215 D HN 0.254 nan 8.370 nan 0.000 0.509 216 L N 4.048 125.381 121.223 0.183 0.000 2.704 216 L HA 0.122 4.463 4.340 0.002 0.000 0.279 216 L C 0.118 177.146 176.870 0.264 0.000 1.147 216 L CA 0.286 55.275 54.840 0.249 0.000 0.994 216 L CB -0.201 42.056 42.059 0.330 0.000 1.332 216 L HN 0.204 nan 8.230 nan 0.000 0.471 217 R N 6.000 126.571 120.500 0.118 0.000 2.351 217 R HA 0.253 4.594 4.340 0.002 0.000 0.321 217 R C -0.573 175.723 176.300 -0.007 0.000 1.182 217 R CA -0.096 55.988 56.100 -0.027 0.000 1.011 217 R CB -0.199 30.071 30.300 -0.050 0.000 1.048 217 R HN 0.587 nan 8.270 nan 0.000 0.490 218 F N -0.352 119.609 119.950 0.018 0.000 2.509 218 F HA 0.741 5.269 4.527 0.002 0.000 0.334 218 F C 0.030 175.771 175.800 -0.099 0.000 1.060 218 F CA -1.220 56.723 58.000 -0.094 0.000 0.997 218 F CB 1.130 40.136 39.000 0.012 0.000 1.271 218 F HN 0.222 nan 8.300 nan 0.000 0.488 219 S N 0.440 116.148 115.700 0.014 0.000 2.595 219 S HA 0.948 5.419 4.470 0.002 0.000 0.281 219 S C -1.155 173.550 174.600 0.176 0.000 1.117 219 S CA -0.443 57.773 58.200 0.026 0.000 0.873 219 S CB 1.417 64.536 63.200 -0.135 0.000 1.108 219 S HN 1.540 nan 8.310 nan 0.000 0.477 220 A N 1.013 123.943 122.820 0.183 0.000 2.515 220 A HA 0.845 5.167 4.320 0.002 0.000 0.298 220 A C -1.638 175.984 177.584 0.063 0.000 1.059 220 A CA -0.813 51.367 52.037 0.238 0.000 0.698 220 A CB 1.167 20.391 19.000 0.374 0.000 1.289 220 A HN 0.845 nan 8.150 nan 0.000 0.404 221 L N 1.051 122.349 121.223 0.124 0.000 2.410 221 L HA 0.728 5.070 4.340 0.002 0.000 0.270 221 L C 0.339 177.302 176.870 0.155 0.000 0.983 221 L CA -0.505 54.410 54.840 0.125 0.000 0.822 221 L CB 2.168 44.361 42.059 0.222 0.000 1.285 221 L HN 0.872 nan 8.230 nan 0.000 0.409 222 A N 2.811 125.680 122.820 0.081 0.000 2.331 222 A HA 0.706 5.028 4.320 0.002 0.000 0.283 222 A C -0.338 177.260 177.584 0.023 0.000 1.142 222 A CA -0.441 51.636 52.037 0.066 0.000 0.812 222 A CB 0.702 19.710 19.000 0.012 0.000 1.074 222 A HN 0.423 nan 8.150 nan 0.000 0.497 223 V N 4.345 124.244 119.914 -0.024 0.000 2.383 223 V HA 0.467 4.588 4.120 0.002 0.000 0.275 223 V C 0.194 176.175 176.094 -0.189 0.000 1.036 223 V CA -0.025 62.124 62.300 -0.251 0.000 0.889 223 V CB 0.252 31.892 31.823 -0.305 0.000 0.985 223 V HN 0.781 nan 8.190 nan 0.000 0.459 224 I N 2.924 123.354 120.570 -0.233 0.000 3.002 224 I HA 0.760 4.931 4.170 0.002 0.000 0.310 224 I C -2.904 173.089 176.117 -0.207 0.000 1.087 224 I CA -3.098 58.110 61.300 -0.154 0.000 1.017 224 I CB 2.469 40.424 38.000 -0.076 0.000 1.226 224 I HN 0.299 nan 8.210 nan 0.000 0.443 225 P HA 0.085 nan 4.420 nan 0.000 0.268 225 P C -0.050 177.214 177.300 -0.060 0.000 1.205 225 P CA -0.021 63.032 63.100 -0.079 0.000 0.771 225 P CB 0.460 32.227 31.700 0.111 0.000 0.858 226 N N 1.449 120.118 118.700 -0.051 0.000 2.331 226 N HA -0.139 4.603 4.740 0.002 0.000 0.180 226 N C 0.054 175.554 175.510 -0.017 0.000 1.019 226 N CA 0.833 53.851 53.050 -0.053 0.000 0.881 226 N CB 0.300 38.780 38.487 -0.013 0.000 0.972 226 N HN 0.512 nan 8.380 nan 0.000 0.435 227 D N -1.142 119.274 120.400 0.026 0.000 2.579 227 D HA 0.410 5.051 4.640 0.002 0.000 0.257 227 D C -1.439 174.888 176.300 0.046 0.000 1.176 227 D CA -0.629 53.390 54.000 0.031 0.000 0.914 227 D CB 1.856 42.680 40.800 0.039 0.000 1.431 227 D HN 0.106 nan 8.370 nan 0.000 0.454 228 N N 0.000 118.721 118.700 0.034 0.000 1.763 228 N HA 0.000 4.741 4.740 0.002 0.000 0.220 228 N CA 0.000 53.071 53.050 0.035 0.000 0.885 228 N CB 0.000 38.511 38.487 0.039 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667