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 1f47_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKPKRKEAV IIMNVAAHHG SELNGELLLN SIQQAGFIFG DMNIYHRHLS DATA SEQUENCE PDGSGPALFS LANMVKPGTF DPEMKDFTTP GVTIFMQVPS YGDELQLFKL DATA SEQUENCE MLQSAQHIAD EVGGVVLDDQ RRMMTPQKLR EYQDIIREVK DANA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 3.266 123.665 120.400 -0.002 0.000 2.478 2 D HA 0.310 4.956 4.640 0.010 0.000 0.263 2 D C -0.657 175.642 176.300 -0.003 0.000 1.153 2 D CA -0.586 53.413 54.000 -0.002 0.000 1.038 2 D CB 0.770 41.568 40.800 -0.003 0.000 1.120 2 D HN 0.616 nan 8.370 nan 0.000 0.564 3 K N 0.225 120.623 120.400 -0.003 0.000 2.436 3 K HA 0.151 4.477 4.320 0.010 0.000 0.282 3 K C -2.133 174.465 176.600 -0.003 0.000 1.044 3 K CA -0.985 55.300 56.287 -0.003 0.000 1.028 3 K CB -0.225 32.273 32.500 -0.003 0.000 0.919 3 K HN 0.211 nan 8.250 nan 0.000 0.474 4 P HA -0.005 nan 4.420 nan 0.000 0.269 4 P C -1.070 176.228 177.300 -0.004 0.000 1.209 4 P CA -0.049 63.049 63.100 -0.003 0.000 0.776 4 P CB 0.481 32.179 31.700 -0.003 0.000 0.876 5 K N 3.031 123.428 120.400 -0.005 0.000 2.412 5 K HA 0.123 4.449 4.320 0.010 0.000 0.281 5 K C 0.248 176.844 176.600 -0.006 0.000 1.027 5 K CA -0.037 56.247 56.287 -0.006 0.000 0.989 5 K CB 0.323 32.819 32.500 -0.006 0.000 0.935 5 K HN 0.349 nan 8.250 nan 0.000 0.475 6 R N 2.020 122.515 120.500 -0.007 0.000 2.590 6 R HA -0.009 4.337 4.340 0.010 0.000 0.274 6 R C 0.809 177.103 176.300 -0.010 0.000 1.061 6 R CA 0.232 56.327 56.100 -0.008 0.000 1.081 6 R CB 0.297 30.592 30.300 -0.009 0.000 0.984 6 R HN 0.493 nan 8.270 nan 0.000 0.448 7 K N 1.706 122.100 120.400 -0.010 0.000 2.404 7 K HA -0.008 4.318 4.320 0.010 0.000 0.194 7 K C -0.177 176.413 176.600 -0.015 0.000 1.023 7 K CA 0.436 56.717 56.287 -0.011 0.000 1.094 7 K CB 0.236 32.731 32.500 -0.009 0.000 0.841 7 K HN 0.691 nan 8.250 nan 0.000 0.523 8 E N -0.778 119.413 120.200 -0.015 0.000 2.401 8 E HA 0.675 5.031 4.350 0.010 0.000 0.280 8 E C -1.602 174.990 176.600 -0.014 0.000 1.039 8 E CA -1.278 55.112 56.400 -0.016 0.000 0.814 8 E CB 1.704 31.396 29.700 -0.014 0.000 1.275 8 E HN -0.047 nan 8.360 nan 0.000 0.448 9 A N 0.634 123.446 122.820 -0.014 0.000 2.540 9 A HA 0.624 4.950 4.320 0.010 0.000 0.291 9 A C -1.732 175.847 177.584 -0.008 0.000 1.083 9 A CA -0.637 51.391 52.037 -0.015 0.000 0.650 9 A CB 1.704 20.691 19.000 -0.023 0.000 1.292 9 A HN 0.463 nan 8.150 nan 0.000 0.435 10 V N 1.837 121.744 119.914 -0.013 0.000 2.443 10 V HA 0.392 4.519 4.120 0.010 0.000 0.293 10 V C -0.784 175.285 176.094 -0.041 0.000 1.021 10 V CA -0.506 61.798 62.300 0.007 0.000 0.848 10 V CB 1.455 33.287 31.823 0.015 0.000 0.998 10 V HN 0.656 nan 8.190 nan 0.000 0.424 11 I N 6.128 126.662 120.570 -0.060 0.000 2.352 11 I HA 0.440 4.617 4.170 0.010 0.000 0.290 11 I C -0.036 175.998 176.117 -0.138 0.000 1.036 11 I CA -0.035 61.122 61.300 -0.237 0.000 1.336 11 I CB 0.881 38.740 38.000 -0.235 0.000 1.407 11 I HN 0.452 nan 8.210 nan 0.000 0.497 12 I N 7.721 128.164 120.570 -0.212 0.000 2.498 12 I HA 0.503 4.679 4.170 0.010 0.000 0.290 12 I C -0.026 176.118 176.117 0.044 0.000 1.032 12 I CA -0.557 60.740 61.300 -0.005 0.000 1.073 12 I CB 1.941 39.965 38.000 0.040 0.000 1.251 12 I HN 0.567 nan 8.210 nan 0.000 0.426 13 M N 4.052 123.723 119.600 0.119 0.000 2.716 13 M HA 0.651 5.137 4.480 0.010 0.000 0.278 13 M C -1.894 174.484 176.300 0.131 0.000 1.281 13 M CA -0.813 54.590 55.300 0.171 0.000 0.814 13 M CB 2.728 35.453 32.600 0.208 0.000 1.719 13 M HN 0.303 nan 8.290 nan 0.000 0.457 14 N N 0.150 118.918 118.700 0.113 0.000 2.284 14 N HA 0.661 5.407 4.740 0.010 0.000 0.289 14 N C -1.871 173.679 175.510 0.067 0.000 1.179 14 N CA -0.534 52.570 53.050 0.089 0.000 0.774 14 N CB 3.232 41.770 38.487 0.084 0.000 1.548 14 N HN 0.510 nan 8.380 nan 0.000 0.473 15 V N 1.079 121.025 119.914 0.054 0.000 2.376 15 V HA 0.699 4.825 4.120 0.010 0.000 0.287 15 V C -0.273 175.848 176.094 0.044 0.000 1.015 15 V CA -0.473 61.851 62.300 0.039 0.000 0.834 15 V CB 0.867 32.701 31.823 0.018 0.000 1.001 15 V HN 0.847 nan 8.190 nan 0.000 0.428 16 A N 3.995 126.843 122.820 0.046 0.000 2.430 16 A HA 0.990 5.316 4.320 0.010 0.000 0.300 16 A C 0.034 177.650 177.584 0.054 0.000 1.124 16 A CA -0.349 51.719 52.037 0.051 0.000 0.766 16 A CB 1.609 20.642 19.000 0.054 0.000 1.328 16 A HN 1.210 nan 8.150 nan 0.000 0.424 17 A N 0.085 122.940 122.820 0.059 0.000 2.407 17 A HA 0.485 4.812 4.320 0.010 0.000 0.248 17 A C 0.294 177.948 177.584 0.116 0.000 1.082 17 A CA 0.027 52.108 52.037 0.074 0.000 0.785 17 A CB -0.476 18.557 19.000 0.055 0.000 1.020 17 A HN 1.234 nan 8.150 nan 0.000 0.489 18 H N 1.375 120.463 119.070 0.031 0.000 3.038 18 H HA -0.037 4.525 4.556 0.011 0.000 0.338 18 H C 0.807 176.177 175.328 0.071 0.000 1.041 18 H CA 0.641 56.721 56.048 0.053 0.000 1.394 18 H CB 0.226 30.009 29.762 0.036 0.000 1.357 18 H HN 0.769 nan 8.280 nan 0.000 0.600 19 H N 3.705 122.673 119.070 -0.171 0.000 3.125 19 H HA -0.050 4.512 4.556 0.010 0.000 0.310 19 H C 1.141 176.582 175.328 0.188 0.000 0.980 19 H CA 1.625 57.651 56.048 -0.036 0.000 1.422 19 H CB -0.034 29.634 29.762 -0.158 0.000 1.432 19 H HN 1.080 nan 8.280 nan 0.000 0.577 20 G N 3.503 112.105 108.800 -0.329 0.000 2.179 20 G HA2 -0.249 3.717 3.960 0.010 0.000 0.220 20 G HA3 -0.249 3.717 3.960 0.010 0.000 0.220 20 G C -0.044 174.821 174.900 -0.060 0.000 0.990 20 G CA 0.381 45.351 45.100 -0.216 0.000 0.646 20 G HN 1.081 nan 8.290 nan 0.000 0.517 21 S N -1.200 114.497 115.700 -0.004 0.000 2.671 21 S HA 0.828 5.304 4.470 0.010 0.000 0.277 21 S C -1.093 173.513 174.600 0.010 0.000 1.165 21 S CA -0.547 57.654 58.200 0.001 0.000 0.822 21 S CB 2.820 66.026 63.200 0.010 0.000 1.150 21 S HN 0.355 nan 8.310 nan 0.000 0.479 22 E N 0.068 120.268 120.200 0.001 0.000 2.369 22 E HA 0.487 4.844 4.350 0.010 0.000 0.270 22 E C -1.018 175.572 176.600 -0.016 0.000 0.909 22 E CA -0.901 55.501 56.400 0.003 0.000 0.775 22 E CB 1.961 31.664 29.700 0.004 0.000 1.270 22 E HN 0.534 nan 8.360 nan 0.000 0.445 23 L N 1.763 122.973 121.223 -0.021 0.000 2.417 23 L HA 0.162 4.508 4.340 0.010 0.000 0.268 23 L C 0.808 177.602 176.870 -0.125 0.000 1.158 23 L CA -0.313 54.495 54.840 -0.053 0.000 0.819 23 L CB 0.124 42.161 42.059 -0.037 0.000 1.112 23 L HN 0.455 nan 8.230 nan 0.000 0.458 24 N N 1.553 120.168 118.700 -0.141 0.000 2.452 24 N HA -0.009 4.737 4.740 0.010 0.000 0.266 24 N C 0.963 176.258 175.510 -0.357 0.000 1.175 24 N CA 0.315 53.239 53.050 -0.210 0.000 0.945 24 N CB 1.644 40.047 38.487 -0.140 0.000 1.063 24 N HN 0.809 nan 8.380 nan 0.000 0.472 25 G N 3.775 112.144 108.800 -0.718 0.000 2.440 25 G HA2 -0.288 3.678 3.960 0.010 0.000 0.218 25 G HA3 -0.288 3.678 3.960 0.010 0.000 0.218 25 G C 1.097 175.648 174.900 -0.580 0.000 1.154 25 G CA 0.878 45.154 45.100 -1.373 0.000 0.767 25 G HN 0.673 nan 8.290 nan 0.000 0.552 26 E N 0.267 120.268 120.200 -0.332 0.000 2.047 26 E HA -0.058 4.298 4.350 0.010 0.000 0.191 26 E C 2.262 178.812 176.600 -0.085 0.000 0.987 26 E CA 0.473 56.825 56.400 -0.080 0.000 0.799 26 E CB -0.706 28.972 29.700 -0.037 0.000 0.752 26 E HN 0.356 nan 8.360 nan 0.000 0.449 27 L N 0.401 121.554 121.223 -0.116 0.000 2.131 27 L HA -0.055 4.291 4.340 0.010 0.000 0.210 27 L C 1.994 178.807 176.870 -0.096 0.000 1.092 27 L CA 1.250 56.038 54.840 -0.085 0.000 0.759 27 L CB -0.486 41.526 42.059 -0.079 0.000 0.903 27 L HN 0.216 nan 8.230 nan 0.000 0.435 28 L N -0.941 120.203 121.223 -0.132 0.000 2.005 28 L HA -0.167 4.179 4.340 0.010 0.000 0.207 28 L C 2.317 179.078 176.870 -0.181 0.000 1.072 28 L CA 1.805 56.561 54.840 -0.140 0.000 0.744 28 L CB -0.662 41.321 42.059 -0.128 0.000 0.895 28 L HN 0.265 nan 8.230 nan 0.000 0.433 29 L N -0.163 120.979 121.223 -0.135 0.000 2.012 29 L HA -0.262 4.085 4.340 0.010 0.000 0.210 29 L C 2.402 179.174 176.870 -0.163 0.000 1.073 29 L CA 1.519 56.259 54.840 -0.166 0.000 0.748 29 L CB -0.992 41.070 42.059 0.006 0.000 0.891 29 L HN 0.408 nan 8.230 nan 0.000 0.431 30 N N -0.328 118.319 118.700 -0.088 0.000 2.120 30 N HA -0.144 4.602 4.740 0.010 0.000 0.188 30 N C 2.023 177.486 175.510 -0.078 0.000 1.024 30 N CA 1.613 54.626 53.050 -0.061 0.000 0.852 30 N CB -0.302 38.166 38.487 -0.031 0.000 1.003 30 N HN 0.234 nan 8.380 nan 0.000 0.424 31 S N 1.200 116.843 115.700 -0.095 0.000 2.368 31 S HA 0.052 4.528 4.470 0.010 0.000 0.224 31 S C 2.144 176.650 174.600 -0.155 0.000 1.029 31 S CA 0.445 58.596 58.200 -0.082 0.000 0.988 31 S CB -0.120 63.045 63.200 -0.059 0.000 0.838 31 S HN 0.247 nan 8.310 nan 0.000 0.462 32 I N 1.748 122.157 120.570 -0.268 0.000 2.163 32 I HA -0.283 3.893 4.170 0.010 0.000 0.243 32 I C 2.681 178.676 176.117 -0.203 0.000 1.085 32 I CA 1.372 62.438 61.300 -0.391 0.000 1.347 32 I CB -0.379 37.096 38.000 -0.875 0.000 1.044 32 I HN 0.351 nan 8.210 nan 0.000 0.408 33 Q N -0.059 119.624 119.800 -0.194 0.000 2.119 33 Q HA -0.283 4.064 4.340 0.010 0.000 0.201 33 Q C 2.205 178.188 176.000 -0.027 0.000 0.972 33 Q CA 1.452 57.231 55.803 -0.040 0.000 0.847 33 Q CB -0.219 28.518 28.738 -0.002 0.000 0.903 33 Q HN 0.535 nan 8.270 nan 0.000 0.433 34 Q N 0.414 120.177 119.800 -0.063 0.000 2.170 34 Q HA -0.120 4.226 4.340 0.010 0.000 0.203 34 Q C 1.563 177.442 176.000 -0.202 0.000 0.976 34 Q CA 1.261 57.028 55.803 -0.060 0.000 0.858 34 Q CB -0.062 28.681 28.738 0.009 0.000 0.907 34 Q HN 0.355 nan 8.270 nan 0.000 0.433 35 A N -0.573 122.045 122.820 -0.336 0.000 2.235 35 A HA 0.290 4.616 4.320 0.010 0.000 0.208 35 A C 1.397 178.880 177.584 -0.167 0.000 1.172 35 A CA 0.785 52.531 52.037 -0.485 0.000 0.786 35 A CB -0.410 18.403 19.000 -0.312 0.000 0.804 35 A HN 0.654 nan 8.150 nan 0.000 0.479 36 G N -2.222 106.527 108.800 -0.085 0.000 2.159 36 G HA2 -0.223 3.743 3.960 0.010 0.000 0.227 36 G HA3 -0.223 3.743 3.960 0.010 0.000 0.227 36 G C -0.031 174.799 174.900 -0.117 0.000 0.986 36 G CA -0.050 44.990 45.100 -0.100 0.000 0.651 36 G HN 0.296 nan 8.290 nan 0.000 0.523 37 F N 0.444 120.374 119.950 -0.033 0.000 2.389 37 F HA 0.697 5.229 4.527 0.008 0.000 0.337 37 F C 1.085 177.002 175.800 0.196 0.000 1.112 37 F CA -0.300 57.728 58.000 0.046 0.000 1.192 37 F CB 0.903 39.892 39.000 -0.018 0.000 1.185 37 F HN -0.048 nan 8.300 nan 0.000 0.552 38 I N 3.141 124.005 120.570 0.490 0.000 2.466 38 I HA 0.188 4.365 4.170 0.010 0.000 0.289 38 I C -0.710 175.680 176.117 0.456 0.000 1.026 38 I CA -0.823 60.739 61.300 0.437 0.000 1.078 38 I CB 1.662 39.814 38.000 0.253 0.000 1.249 38 I HN 0.406 nan 8.210 nan 0.000 0.429 39 F N 5.429 125.462 119.950 0.138 0.000 2.538 39 F HA 0.504 5.040 4.527 0.015 0.000 0.371 39 F C 0.774 176.570 175.800 -0.007 0.000 1.087 39 F CA 1.157 58.988 58.000 -0.281 0.000 1.250 39 F CB 0.630 39.356 39.000 -0.458 0.000 1.110 39 F HN 0.556 nan 8.300 nan 0.000 0.570 40 G N 3.828 112.277 108.800 -0.585 0.000 3.078 40 G HA2 0.049 4.015 3.960 0.010 0.000 0.131 40 G HA3 0.049 4.015 3.960 0.010 0.000 0.131 40 G C -1.239 173.493 174.900 -0.280 0.000 1.219 40 G CA -0.557 44.380 45.100 -0.273 0.000 1.319 40 G HN 0.530 nan 8.290 nan 0.000 0.653 41 D N 0.574 120.903 120.400 -0.118 0.000 2.571 41 D HA 0.184 4.830 4.640 0.010 0.000 0.231 41 D C 1.417 177.735 176.300 0.030 0.000 1.133 41 D CA 0.962 54.916 54.000 -0.078 0.000 0.862 41 D CB 0.063 40.755 40.800 -0.180 0.000 1.179 41 D HN 0.516 nan 8.370 nan 0.000 0.474 42 M N 1.941 121.535 119.600 -0.010 0.000 2.762 42 M HA -0.366 4.120 4.480 0.010 0.000 0.190 42 M C 0.074 176.348 176.300 -0.042 0.000 0.586 42 M CA 0.505 55.812 55.300 0.011 0.000 0.620 42 M CB -1.363 31.287 32.600 0.083 0.000 2.269 42 M HN 0.560 nan 8.290 nan 0.000 0.563 43 N N 0.678 119.268 118.700 -0.182 0.000 2.721 43 N HA -0.176 4.571 4.740 0.010 0.000 0.249 43 N C -0.446 174.918 175.510 -0.243 0.000 1.072 43 N CA 1.808 54.685 53.050 -0.289 0.000 0.710 43 N CB -1.223 37.328 38.487 0.107 0.000 0.993 43 N HN 0.913 nan 8.380 nan 0.000 0.547 44 I N -4.982 115.365 120.570 -0.372 0.000 3.322 44 I HA 0.592 4.768 4.170 0.010 0.000 0.313 44 I C -0.360 175.486 176.117 -0.452 0.000 1.129 44 I CA -1.147 60.091 61.300 -0.104 0.000 0.963 44 I CB 1.237 39.267 38.000 0.050 0.000 1.273 44 I HN -0.211 nan 8.210 nan 0.000 0.473 45 Y N -0.036 120.148 120.300 -0.194 0.000 2.354 45 Y HA 0.606 5.162 4.550 0.010 0.000 0.322 45 Y C -0.450 175.187 175.900 -0.438 0.000 1.253 45 Y CA 0.219 58.216 58.100 -0.172 0.000 1.272 45 Y CB 1.219 39.637 38.460 -0.070 0.000 1.255 45 Y HN 0.529 nan 8.280 nan 0.000 0.500 46 H N -0.559 118.732 119.070 0.368 0.000 3.016 46 H HA 0.578 5.141 4.556 0.011 0.000 0.362 46 H C -1.317 173.930 175.328 -0.135 0.000 1.233 46 H CA -1.186 54.900 56.048 0.064 0.000 1.124 46 H CB 1.502 31.101 29.762 -0.272 0.000 1.850 46 H HN 0.332 nan 8.280 nan 0.000 0.549 47 R N 0.901 121.079 120.500 -0.536 0.000 2.514 47 R HA 0.483 4.829 4.340 0.010 0.000 0.301 47 R C -1.462 174.432 176.300 -0.676 0.000 0.962 47 R CA -0.670 54.952 56.100 -0.796 0.000 0.882 47 R CB 0.315 29.606 30.300 -1.682 0.000 1.143 47 R HN 0.759 nan 8.270 nan 0.000 0.452 48 H N 2.526 121.405 119.070 -0.318 0.000 2.771 48 H HA 0.343 4.905 4.556 0.010 0.000 0.367 48 H C 0.596 175.827 175.328 -0.162 0.000 1.172 48 H CA -0.775 55.154 56.048 -0.199 0.000 1.186 48 H CB 1.370 31.056 29.762 -0.125 0.000 1.790 48 H HN 0.433 nan 8.280 nan 0.000 0.556 49 L N 0.231 121.474 121.223 0.034 0.000 2.353 49 L HA -0.034 4.312 4.340 0.010 0.000 0.220 49 L C 0.289 177.156 176.870 -0.004 0.000 1.133 49 L CA 0.886 55.729 54.840 0.005 0.000 0.798 49 L CB -0.194 41.870 42.059 0.009 0.000 0.922 49 L HN 0.517 nan 8.230 nan 0.000 0.445 50 S N -2.016 113.687 115.700 0.003 0.000 2.500 50 S HA 0.401 4.877 4.470 0.010 0.000 0.301 50 S C -1.892 172.683 174.600 -0.041 0.000 1.092 50 S CA -1.426 56.757 58.200 -0.028 0.000 1.030 50 S CB 1.811 64.982 63.200 -0.048 0.000 1.031 50 S HN -0.149 nan 8.310 nan 0.000 0.483 51 P HA -0.067 nan 4.420 nan 0.000 0.236 51 P C 0.435 177.702 177.300 -0.055 0.000 1.172 51 P CA 0.858 63.934 63.100 -0.040 0.000 0.759 51 P CB -0.101 31.581 31.700 -0.028 0.000 0.843 52 D N -1.534 118.815 120.400 -0.084 0.000 2.350 52 D HA 0.019 4.665 4.640 0.010 0.000 0.213 52 D C 1.381 177.567 176.300 -0.190 0.000 1.031 52 D CA 0.657 54.596 54.000 -0.102 0.000 0.861 52 D CB -0.476 40.271 40.800 -0.089 0.000 0.926 52 D HN 0.173 nan 8.370 nan 0.000 0.520 53 G N 1.481 110.081 108.800 -0.333 0.000 2.162 53 G HA2 -0.317 3.649 3.960 0.010 0.000 0.260 53 G HA3 -0.317 3.649 3.960 0.010 0.000 0.260 53 G C 0.347 174.770 174.900 -0.794 0.000 0.976 53 G CA 0.583 45.184 45.100 -0.832 0.000 0.655 53 G HN 0.725 nan 8.290 nan 0.000 0.533 54 S N -0.121 115.348 115.700 -0.385 0.000 2.489 54 S HA 0.809 5.285 4.470 0.010 0.000 0.277 54 S C 0.711 175.220 174.600 -0.152 0.000 1.230 54 S CA 0.643 58.708 58.200 -0.224 0.000 1.053 54 S CB 1.978 65.100 63.200 -0.131 0.000 0.955 54 S HN 2.374 nan 8.310 nan 0.000 0.488 55 G N 2.951 111.702 108.800 -0.082 0.000 2.434 55 G HA2 0.095 4.061 3.960 0.010 0.000 0.671 55 G HA3 0.095 4.061 3.960 0.010 0.000 0.671 55 G C -3.345 171.623 174.900 0.113 0.000 1.280 55 G CA -0.944 44.154 45.100 -0.004 0.000 0.975 55 G HN 0.752 nan 8.290 nan 0.000 0.510 56 P HA 0.515 nan 4.420 nan 0.000 0.270 56 P C 0.146 177.469 177.300 0.038 0.000 1.223 56 P CA 0.550 63.698 63.100 0.080 0.000 0.785 56 P CB 0.683 32.459 31.700 0.127 0.000 0.923 57 A N 1.681 124.405 122.820 -0.160 0.000 2.304 57 A HA 0.320 4.647 4.320 0.010 0.000 0.301 57 A C 0.988 178.455 177.584 -0.194 0.000 1.132 57 A CA -0.456 51.322 52.037 -0.431 0.000 0.819 57 A CB -0.086 18.675 19.000 -0.397 0.000 1.094 57 A HN 0.638 nan 8.150 nan 0.000 0.492 58 L N 0.224 121.275 121.223 -0.285 0.000 2.145 58 L HA 0.239 4.585 4.340 0.010 0.000 0.201 58 L C 0.004 176.880 176.870 0.010 0.000 1.075 58 L CA 0.978 55.744 54.840 -0.123 0.000 0.773 58 L CB -0.109 41.834 42.059 -0.193 0.000 0.936 58 L HN 0.852 nan 8.230 nan 0.000 0.451 59 F N -3.417 116.475 119.950 -0.097 0.000 2.645 59 F HA 0.647 5.179 4.527 0.008 0.000 0.310 59 F C -0.645 175.073 175.800 -0.136 0.000 1.102 59 F CA -1.032 56.898 58.000 -0.116 0.000 0.952 59 F CB 1.050 40.010 39.000 -0.067 0.000 1.326 59 F HN -0.392 nan 8.300 nan 0.000 0.456 60 S N 1.450 117.046 115.700 -0.174 0.000 2.671 60 S HA 0.810 5.286 4.470 0.010 0.000 0.299 60 S C -1.653 172.710 174.600 -0.394 0.000 1.116 60 S CA -0.859 57.111 58.200 -0.384 0.000 0.912 60 S CB 2.132 64.910 63.200 -0.703 0.000 1.130 60 S HN 0.891 nan 8.310 nan 0.000 0.501 61 L N 1.492 122.567 121.223 -0.246 0.000 2.439 61 L HA 0.840 5.187 4.340 0.010 0.000 0.270 61 L C -0.904 176.071 176.870 0.174 0.000 0.972 61 L CA -0.281 54.475 54.840 -0.139 0.000 0.836 61 L CB 1.187 42.891 42.059 -0.592 0.000 1.255 61 L HN 0.871 nan 8.230 nan 0.000 0.404 62 A N 4.034 127.067 122.820 0.354 0.000 2.479 62 A HA 0.435 4.761 4.320 0.010 0.000 0.296 62 A C -0.963 176.835 177.584 0.356 0.000 1.121 62 A CA -0.844 51.458 52.037 0.441 0.000 0.743 62 A CB 1.425 20.623 19.000 0.329 0.000 1.323 62 A HN 0.778 nan 8.150 nan 0.000 0.415 63 N N 0.921 119.604 118.700 -0.029 0.000 2.458 63 N HA 0.046 4.792 4.740 0.010 0.000 0.258 63 N C 1.409 176.940 175.510 0.035 0.000 1.219 63 N CA 0.340 53.355 53.050 -0.060 0.000 0.902 63 N CB 0.520 38.719 38.487 -0.481 0.000 1.076 63 N HN 0.753 nan 8.380 nan 0.000 0.455 64 M N 2.528 122.180 119.600 0.087 0.000 2.460 64 M HA -0.009 4.478 4.480 0.010 0.000 0.263 64 M C 0.110 176.426 176.300 0.027 0.000 1.071 64 M CA 0.785 56.124 55.300 0.066 0.000 1.096 64 M CB -0.119 32.528 32.600 0.078 0.000 1.408 64 M HN 0.131 nan 8.290 nan 0.000 0.463 65 V N -0.748 119.172 119.914 0.009 0.000 2.667 65 V HA 0.523 4.649 4.120 0.010 0.000 0.308 65 V C -0.255 175.817 176.094 -0.037 0.000 1.048 65 V CA -1.425 60.872 62.300 -0.006 0.000 0.928 65 V CB 1.425 33.253 31.823 0.008 0.000 1.004 65 V HN 0.222 nan 8.190 nan 0.000 0.444 66 K N 3.591 123.970 120.400 -0.035 0.000 2.440 66 K HA 0.216 4.542 4.320 0.010 0.000 0.270 66 K C -1.290 175.275 176.600 -0.058 0.000 0.980 66 K CA -0.414 55.845 56.287 -0.048 0.000 0.953 66 K CB 0.421 32.900 32.500 -0.035 0.000 0.925 66 K HN 0.721 nan 8.250 nan 0.000 0.497 67 P HA -0.041 nan 4.420 nan 0.000 0.233 67 P C 0.675 177.920 177.300 -0.091 0.000 1.167 67 P CA 1.060 64.118 63.100 -0.070 0.000 0.770 67 P CB 0.367 32.030 31.700 -0.061 0.000 0.837 68 G N -0.074 108.636 108.800 -0.149 0.000 2.234 68 G HA2 -0.225 3.741 3.960 0.010 0.000 0.235 68 G HA3 -0.225 3.741 3.960 0.010 0.000 0.235 68 G C 0.454 175.156 174.900 -0.330 0.000 0.997 68 G CA 0.348 45.336 45.100 -0.187 0.000 0.623 68 G HN 0.688 nan 8.290 nan 0.000 0.514 69 T N -0.908 113.484 114.554 -0.270 0.000 2.816 69 T HA 0.726 5.082 4.350 0.010 0.000 0.282 69 T C 0.002 174.466 174.700 -0.392 0.000 0.993 69 T CA -0.232 61.750 62.100 -0.197 0.000 0.994 69 T CB 1.729 70.579 68.868 -0.030 0.000 1.025 69 T HN 0.461 nan 8.240 nan 0.000 0.529 70 F N -0.672 119.395 119.950 0.195 0.000 2.640 70 F HA 0.558 5.091 4.527 0.009 0.000 0.324 70 F C -0.127 175.681 175.800 0.014 0.000 1.077 70 F CA -1.154 56.924 58.000 0.130 0.000 0.965 70 F CB 2.023 41.187 39.000 0.274 0.000 1.351 70 F HN 0.558 nan 8.300 nan 0.000 0.487 71 D N 1.260 121.689 120.400 0.048 0.000 2.473 71 D HA 0.344 4.990 4.640 0.010 0.000 0.253 71 D C -2.248 173.921 176.300 -0.218 0.000 1.233 71 D CA -2.128 51.767 54.000 -0.175 0.000 0.908 71 D CB 2.124 42.851 40.800 -0.121 0.000 1.170 71 D HN 0.048 nan 8.370 nan 0.000 0.558 72 P HA -0.118 nan 4.420 nan 0.000 0.218 72 P C 0.675 177.922 177.300 -0.090 0.000 1.146 72 P CA 0.908 63.868 63.100 -0.233 0.000 0.820 72 P CB 0.447 31.925 31.700 -0.369 0.000 0.778 73 E N -1.666 118.472 120.200 -0.104 0.000 2.476 73 E HA 0.083 4.439 4.350 0.010 0.000 0.191 73 E C 0.733 177.325 176.600 -0.012 0.000 1.064 73 E CA -0.023 56.352 56.400 -0.042 0.000 0.866 73 E CB -0.340 29.332 29.700 -0.047 0.000 0.952 73 E HN 0.374 nan 8.360 nan 0.000 0.492 74 M N 1.593 121.181 119.600 -0.020 0.000 2.219 74 M HA 0.023 4.509 4.480 0.010 0.000 0.353 74 M C 0.170 176.567 176.300 0.162 0.000 1.304 74 M CA 0.581 55.871 55.300 -0.017 0.000 1.115 74 M CB 0.471 32.916 32.600 -0.258 0.000 1.664 74 M HN -0.342 nan 8.290 nan 0.000 0.459 75 K N 1.997 122.494 120.400 0.162 0.000 2.295 75 K HA 0.220 4.546 4.320 0.010 0.000 0.239 75 K C -0.625 176.133 176.600 0.263 0.000 0.991 75 K CA -0.693 55.717 56.287 0.204 0.000 0.845 75 K CB 0.838 33.399 32.500 0.101 0.000 1.197 75 K HN 0.680 nan 8.250 nan 0.000 0.441 76 D N 1.012 121.523 120.400 0.185 0.000 2.890 76 D HA -0.226 4.420 4.640 0.010 0.000 0.226 76 D C -1.153 175.285 176.300 0.229 0.000 1.207 76 D CA 0.939 55.021 54.000 0.136 0.000 0.764 76 D CB -1.144 39.710 40.800 0.090 0.000 0.948 76 D HN 0.443 nan 8.370 nan 0.000 0.404 77 F N -1.605 118.360 119.950 0.025 0.000 2.711 77 F HA 0.784 5.318 4.527 0.010 0.000 0.313 77 F C -0.614 175.208 175.800 0.037 0.000 1.141 77 F CA -0.188 57.831 58.000 0.032 0.000 0.941 77 F CB 1.288 40.314 39.000 0.043 0.000 1.349 77 F HN 0.038 nan 8.300 nan 0.000 0.464 78 T N -1.137 113.404 114.554 -0.022 0.000 2.864 78 T HA 0.722 5.078 4.350 0.010 0.000 0.299 78 T C -1.201 173.550 174.700 0.086 0.000 1.166 78 T CA -0.557 61.460 62.100 -0.139 0.000 1.007 78 T CB 1.599 70.429 68.868 -0.063 0.000 1.219 78 T HN 1.160 nan 8.240 nan 0.000 0.506 79 T N 1.173 115.755 114.554 0.047 0.000 2.923 79 T HA 0.573 4.929 4.350 0.010 0.000 0.311 79 T C -2.172 172.573 174.700 0.075 0.000 1.183 79 T CA -1.739 60.436 62.100 0.126 0.000 1.020 79 T CB 1.978 70.986 68.868 0.233 0.000 1.165 79 T HN 0.437 nan 8.240 nan 0.000 0.482 80 P HA 0.233 nan 4.420 nan 0.000 0.222 80 P C 0.749 178.089 177.300 0.067 0.000 1.147 80 P CA 0.923 64.058 63.100 0.058 0.000 0.790 80 P CB 0.109 31.842 31.700 0.054 0.000 0.780 81 G N -1.390 107.463 108.800 0.088 0.000 2.315 81 G HA2 0.403 4.369 3.960 0.010 0.000 0.294 81 G HA3 0.403 4.369 3.960 0.010 0.000 0.294 81 G C -1.690 173.290 174.900 0.132 0.000 1.300 81 G CA -0.147 45.008 45.100 0.092 0.000 0.843 81 G HN 0.121 nan 8.290 nan 0.000 0.527 82 V N -3.044 116.943 119.914 0.121 0.000 3.040 82 V HA 0.966 5.092 4.120 0.010 0.000 0.312 82 V C -0.331 175.839 176.094 0.127 0.000 1.115 82 V CA -0.709 61.689 62.300 0.163 0.000 0.998 82 V CB 1.653 33.562 31.823 0.144 0.000 1.042 82 V HN 1.055 nan 8.190 nan 0.000 0.433 83 T N 4.098 118.753 114.554 0.169 0.000 2.807 83 T HA 0.715 5.071 4.350 0.010 0.000 0.279 83 T C -0.368 174.483 174.700 0.250 0.000 0.993 83 T CA -0.082 62.133 62.100 0.191 0.000 0.970 83 T CB 1.054 70.039 68.868 0.195 0.000 0.950 83 T HN 0.652 nan 8.240 nan 0.000 0.441 84 I N 4.760 125.448 120.570 0.196 0.000 2.378 84 I HA 0.589 4.765 4.170 0.010 0.000 0.291 84 I C -0.760 175.491 176.117 0.223 0.000 0.992 84 I CA -0.992 60.389 61.300 0.136 0.000 1.154 84 I CB 0.989 39.023 38.000 0.058 0.000 1.315 84 I HN 0.610 nan 8.210 nan 0.000 0.448 85 F N 4.660 124.678 119.950 0.113 0.000 2.599 85 F HA 0.793 5.323 4.527 0.005 0.000 0.311 85 F C -0.898 174.984 175.800 0.137 0.000 1.076 85 F CA -1.284 56.762 58.000 0.077 0.000 0.937 85 F CB 1.789 40.822 39.000 0.055 0.000 1.282 85 F HN 0.334 nan 8.300 nan 0.000 0.460 86 M N 2.905 122.650 119.600 0.242 0.000 2.213 86 M HA 0.364 4.850 4.480 0.010 0.000 0.286 86 M C -1.590 174.810 176.300 0.166 0.000 1.008 86 M CA -0.364 55.051 55.300 0.193 0.000 0.937 86 M CB 2.137 34.832 32.600 0.159 0.000 1.600 86 M HN 0.946 nan 8.290 nan 0.000 0.450 87 Q N 3.229 123.127 119.800 0.163 0.000 2.286 87 Q HA 0.583 4.929 4.340 0.010 0.000 0.257 87 Q C -1.040 174.981 176.000 0.035 0.000 0.941 87 Q CA -0.476 55.386 55.803 0.099 0.000 0.912 87 Q CB 1.324 30.122 28.738 0.100 0.000 1.192 87 Q HN 0.631 nan 8.270 nan 0.000 0.410 88 V N 1.185 121.103 119.914 0.007 0.000 2.914 88 V HA 0.707 4.833 4.120 0.010 0.000 0.314 88 V C -2.539 173.533 176.094 -0.037 0.000 1.084 88 V CA -2.606 59.680 62.300 -0.023 0.000 0.963 88 V CB 1.466 33.279 31.823 -0.017 0.000 1.025 88 V HN 0.728 nan 8.190 nan 0.000 0.432 89 P HA 0.243 nan 4.420 nan 0.000 0.269 89 P C -0.298 176.907 177.300 -0.159 0.000 1.209 89 P CA 0.406 63.455 63.100 -0.085 0.000 0.776 89 P CB 1.165 32.816 31.700 -0.081 0.000 0.876 90 S N 1.231 116.833 115.700 -0.163 0.000 2.704 90 S HA 0.564 5.040 4.470 0.010 0.000 0.296 90 S C -0.703 173.756 174.600 -0.236 0.000 1.138 90 S CA -0.800 57.247 58.200 -0.255 0.000 0.875 90 S CB 0.547 63.707 63.200 -0.067 0.000 1.151 90 S HN 0.329 nan 8.310 nan 0.000 0.500 91 Y N 0.992 121.312 120.300 0.033 0.000 2.301 91 Y HA 0.542 5.096 4.550 0.005 0.000 0.328 91 Y C 1.681 177.601 175.900 0.032 0.000 1.242 91 Y CA 0.973 59.088 58.100 0.027 0.000 1.323 91 Y CB 0.257 38.727 38.460 0.016 0.000 1.266 91 Y HN 1.384 nan 8.280 nan 0.000 0.527 92 G N 1.514 110.439 108.800 0.207 0.000 2.562 92 G HA2 -0.298 3.668 3.960 0.010 0.000 0.250 92 G HA3 -0.298 3.668 3.960 0.010 0.000 0.250 92 G C -0.782 174.174 174.900 0.094 0.000 1.269 92 G CA -0.213 44.962 45.100 0.124 0.000 0.919 92 G HN 0.699 nan 8.290 nan 0.000 0.574 93 D N 1.553 122.002 120.400 0.082 0.000 2.416 93 D HA 0.252 4.899 4.640 0.010 0.000 0.240 93 D C 1.738 178.090 176.300 0.088 0.000 1.250 93 D CA 0.231 54.275 54.000 0.073 0.000 0.967 93 D CB 0.158 40.998 40.800 0.066 0.000 1.059 93 D HN 0.495 nan 8.370 nan 0.000 0.512 94 E N 2.428 122.677 120.200 0.081 0.000 2.110 94 E HA -0.156 4.200 4.350 0.010 0.000 0.193 94 E C 1.878 178.552 176.600 0.124 0.000 0.988 94 E CA 0.709 57.164 56.400 0.092 0.000 0.804 94 E CB 0.309 30.044 29.700 0.058 0.000 0.745 94 E HN 0.559 nan 8.360 nan 0.000 0.458 95 L N 0.667 121.955 121.223 0.108 0.000 2.141 95 L HA -0.192 4.155 4.340 0.010 0.000 0.209 95 L C 2.655 179.629 176.870 0.173 0.000 1.094 95 L CA 0.828 55.755 54.840 0.145 0.000 0.763 95 L CB -0.141 41.975 42.059 0.096 0.000 0.908 95 L HN 0.105 nan 8.230 nan 0.000 0.437 96 Q N 0.369 120.241 119.800 0.121 0.000 2.172 96 Q HA -0.128 4.219 4.340 0.010 0.000 0.200 96 Q C 2.113 178.178 176.000 0.108 0.000 0.964 96 Q CA 1.449 57.312 55.803 0.100 0.000 0.855 96 Q CB -0.150 28.635 28.738 0.077 0.000 0.918 96 Q HN 0.454 nan 8.270 nan 0.000 0.444 97 L N -0.683 120.623 121.223 0.137 0.000 2.046 97 L HA -0.127 4.219 4.340 0.010 0.000 0.208 97 L C 2.150 179.092 176.870 0.120 0.000 1.077 97 L CA 1.216 56.156 54.840 0.166 0.000 0.747 97 L CB -0.642 41.532 42.059 0.190 0.000 0.896 97 L HN 0.266 nan 8.230 nan 0.000 0.432 98 F N 1.295 121.252 119.950 0.012 0.000 2.134 98 F HA -0.242 4.290 4.527 0.009 0.000 0.299 98 F C 2.617 178.388 175.800 -0.048 0.000 1.097 98 F CA 1.760 59.737 58.000 -0.038 0.000 1.264 98 F CB -0.238 38.764 39.000 0.003 0.000 1.001 98 F HN -0.098 nan 8.300 nan 0.000 0.479 99 K N 0.024 120.348 120.400 -0.126 0.000 2.063 99 K HA -0.217 4.109 4.320 0.010 0.000 0.208 99 K C 2.141 178.616 176.600 -0.208 0.000 1.048 99 K CA 1.691 57.871 56.287 -0.179 0.000 0.928 99 K CB -0.548 31.947 32.500 -0.008 0.000 0.713 99 K HN 0.350 nan 8.250 nan 0.000 0.442 100 L N 1.486 122.642 121.223 -0.112 0.000 2.083 100 L HA -0.139 4.207 4.340 0.010 0.000 0.209 100 L C 2.313 179.056 176.870 -0.211 0.000 1.083 100 L CA 1.658 56.469 54.840 -0.048 0.000 0.752 100 L CB -0.454 41.674 42.059 0.114 0.000 0.899 100 L HN 0.349 nan 8.230 nan 0.000 0.433 101 M N -1.682 117.585 119.600 -0.556 0.000 2.067 101 M HA -0.222 4.264 4.480 0.010 0.000 0.260 101 M C 2.179 178.124 176.300 -0.592 0.000 1.069 101 M CA 2.066 56.715 55.300 -1.085 0.000 1.117 101 M CB -0.224 31.715 32.600 -1.100 0.000 1.334 101 M HN 0.388 nan 8.290 nan 0.000 0.407 102 L N 0.894 121.757 121.223 -0.600 0.000 2.046 102 L HA -0.226 4.120 4.340 0.010 0.000 0.208 102 L C 2.272 179.024 176.870 -0.197 0.000 1.077 102 L CA 1.943 56.535 54.840 -0.412 0.000 0.747 102 L CB -0.792 40.961 42.059 -0.509 0.000 0.896 102 L HN 0.426 nan 8.230 nan 0.000 0.432 103 Q N -1.119 118.585 119.800 -0.161 0.000 2.096 103 Q HA -0.186 4.160 4.340 0.010 0.000 0.204 103 Q C 2.220 178.244 176.000 0.040 0.000 0.982 103 Q CA 1.881 57.660 55.803 -0.040 0.000 0.850 103 Q CB -0.218 28.511 28.738 -0.015 0.000 0.901 103 Q HN 0.547 nan 8.270 nan 0.000 0.422 104 S N 0.800 116.514 115.700 0.023 0.000 2.368 104 S HA -0.177 4.299 4.470 0.010 0.000 0.225 104 S C 2.068 176.762 174.600 0.156 0.000 1.030 104 S CA 1.044 59.323 58.200 0.131 0.000 0.999 104 S CB -0.297 63.026 63.200 0.205 0.000 0.844 104 S HN 0.507 nan 8.310 nan 0.000 0.459 105 A N 1.216 124.074 122.820 0.063 0.000 1.877 105 A HA -0.184 4.143 4.320 0.010 0.000 0.216 105 A C 2.129 179.748 177.584 0.059 0.000 1.186 105 A CA 1.911 53.976 52.037 0.047 0.000 0.620 105 A CB -0.801 18.195 19.000 -0.006 0.000 0.822 105 A HN 0.418 nan 8.150 nan 0.000 0.443 106 Q N -0.891 118.938 119.800 0.048 0.000 2.167 106 Q HA -0.192 4.154 4.340 0.010 0.000 0.202 106 Q C 1.926 177.984 176.000 0.095 0.000 0.970 106 Q CA 2.001 57.834 55.803 0.050 0.000 0.855 106 Q CB -0.538 28.212 28.738 0.020 0.000 0.911 106 Q HN 0.810 nan 8.270 nan 0.000 0.438 107 H N 0.016 119.094 119.070 0.012 0.000 2.321 107 H HA -0.054 4.509 4.556 0.011 0.000 0.300 107 H C 1.824 177.162 175.328 0.017 0.000 1.087 107 H CA 1.880 57.939 56.048 0.019 0.000 1.319 107 H CB -0.217 29.567 29.762 0.036 0.000 1.379 107 H HN 0.355 nan 8.280 nan 0.000 0.501 108 I N 0.480 121.186 120.570 0.226 0.000 2.226 108 I HA -0.240 3.936 4.170 0.010 0.000 0.245 108 I C 2.914 179.076 176.117 0.075 0.000 1.100 108 I CA 0.997 62.358 61.300 0.101 0.000 1.374 108 I CB -0.533 37.465 38.000 -0.004 0.000 1.057 108 I HN 0.263 nan 8.210 nan 0.000 0.413 109 A N 0.770 123.629 122.820 0.065 0.000 1.917 109 A HA -0.273 4.053 4.320 0.010 0.000 0.219 109 A C 1.941 179.548 177.584 0.038 0.000 1.182 109 A CA 2.270 54.333 52.037 0.042 0.000 0.633 109 A CB -0.659 18.364 19.000 0.038 0.000 0.819 109 A HN 0.367 nan 8.150 nan 0.000 0.448 110 D N -0.153 120.273 120.400 0.043 0.000 2.092 110 D HA -0.135 4.512 4.640 0.010 0.000 0.193 110 D C 1.979 178.291 176.300 0.020 0.000 0.994 110 D CA 1.462 55.471 54.000 0.014 0.000 0.828 110 D CB -0.380 40.403 40.800 -0.029 0.000 0.963 110 D HN 0.502 nan 8.370 nan 0.000 0.450 111 E N 0.401 120.633 120.200 0.054 0.000 2.106 111 E HA -0.098 4.259 4.350 0.010 0.000 0.192 111 E C 2.277 178.886 176.600 0.015 0.000 0.984 111 E CA 0.788 57.216 56.400 0.046 0.000 0.806 111 E CB -0.103 29.655 29.700 0.096 0.000 0.750 111 E HN 0.359 nan 8.360 nan 0.000 0.458 112 V N -2.759 117.161 119.914 0.010 0.000 3.647 112 V HA 0.405 4.532 4.120 0.010 0.000 0.279 112 V C 1.269 177.360 176.094 -0.005 0.000 1.314 112 V CA 0.617 62.910 62.300 -0.012 0.000 1.125 112 V CB -0.166 31.642 31.823 -0.026 0.000 0.907 112 V HN 0.225 nan 8.190 nan 0.000 0.434 113 G N -0.190 108.614 108.800 0.007 0.000 2.198 113 G HA2 -0.094 3.872 3.960 0.010 0.000 0.257 113 G HA3 -0.094 3.872 3.960 0.010 0.000 0.257 113 G C 0.461 175.378 174.900 0.028 0.000 1.042 113 G CA 0.340 45.447 45.100 0.012 0.000 0.791 113 G HN 1.320 nan 8.290 nan 0.000 0.502 114 G N -1.728 107.090 108.800 0.030 0.000 2.671 114 G HA2 0.940 4.906 3.960 0.010 0.000 0.275 114 G HA3 0.940 4.906 3.960 0.010 0.000 0.275 114 G C 0.030 174.957 174.900 0.045 0.000 1.368 114 G CA 0.157 45.283 45.100 0.042 0.000 1.044 114 G HN 1.624 nan 8.290 nan 0.000 0.543 115 V N -2.986 116.956 119.914 0.045 0.000 2.962 115 V HA 0.733 4.859 4.120 0.010 0.000 0.313 115 V C -0.413 175.702 176.094 0.035 0.000 1.099 115 V CA -1.084 61.239 62.300 0.038 0.000 0.971 115 V CB 1.580 33.424 31.823 0.034 0.000 1.028 115 V HN 0.526 nan 8.190 nan 0.000 0.430 116 V N 4.797 124.730 119.914 0.033 0.000 2.432 116 V HA 0.451 4.577 4.120 0.010 0.000 0.271 116 V C 0.149 176.269 176.094 0.042 0.000 1.046 116 V CA -0.049 62.275 62.300 0.039 0.000 0.945 116 V CB 0.621 32.466 31.823 0.035 0.000 0.992 116 V HN 0.742 nan 8.190 nan 0.000 0.471 117 L N 3.995 125.251 121.223 0.056 0.000 2.303 117 L HA 0.658 5.004 4.340 0.010 0.000 0.266 117 L C -0.035 176.893 176.870 0.097 0.000 1.011 117 L CA -1.057 53.817 54.840 0.057 0.000 0.818 117 L CB 1.883 43.971 42.059 0.049 0.000 1.326 117 L HN 0.667 nan 8.230 nan 0.000 0.435 118 D N -1.034 119.424 120.400 0.096 0.000 2.478 118 D HA -0.002 4.644 4.640 0.010 0.000 0.274 118 D C 0.588 176.987 176.300 0.165 0.000 1.234 118 D CA -0.403 53.698 54.000 0.168 0.000 1.069 118 D CB 0.263 41.122 40.800 0.098 0.000 1.113 118 D HN 0.649 nan 8.370 nan 0.000 0.571 119 D N -1.319 119.212 120.400 0.217 0.000 2.309 119 D HA -0.205 4.442 4.640 0.010 0.000 0.212 119 D C 0.857 177.209 176.300 0.087 0.000 0.968 119 D CA 0.869 54.955 54.000 0.142 0.000 0.882 119 D CB -0.180 40.707 40.800 0.145 0.000 0.918 119 D HN 0.252 nan 8.370 nan 0.000 0.503 120 Q N -0.039 119.807 119.800 0.076 0.000 2.220 120 Q HA 0.193 4.539 4.340 0.010 0.000 0.205 120 Q C 0.272 176.293 176.000 0.036 0.000 0.865 120 Q CA -0.233 55.597 55.803 0.045 0.000 0.960 120 Q CB 0.370 29.128 28.738 0.032 0.000 1.097 120 Q HN 0.369 nan 8.270 nan 0.000 0.493 121 R N 0.687 121.215 120.500 0.047 0.000 3.770 121 R HA -0.137 4.209 4.340 0.010 0.000 0.305 121 R C -0.381 175.931 176.300 0.019 0.000 1.184 121 R CA 0.559 56.681 56.100 0.038 0.000 0.823 121 R CB -0.925 29.396 30.300 0.034 0.000 1.285 121 R HN 0.079 nan 8.270 nan 0.000 0.499 122 R N 0.640 121.150 120.500 0.017 0.000 2.540 122 R HA 0.336 4.682 4.340 0.010 0.000 0.287 122 R C 0.879 177.178 176.300 -0.001 0.000 0.980 122 R CA -0.961 55.137 56.100 -0.003 0.000 0.966 122 R CB 0.452 30.747 30.300 -0.008 0.000 1.106 122 R HN -0.002 nan 8.270 nan 0.000 0.480 123 M N 2.341 121.932 119.600 -0.015 0.000 2.286 123 M HA -0.080 4.406 4.480 0.010 0.000 0.365 123 M C 0.542 176.836 176.300 -0.010 0.000 1.443 123 M CA 0.139 55.433 55.300 -0.011 0.000 0.951 123 M CB -0.363 32.224 32.600 -0.021 0.000 1.961 123 M HN 0.474 nan 8.290 nan 0.000 0.468 124 M N 4.331 123.932 119.600 0.001 0.000 2.248 124 M HA 0.106 4.592 4.480 0.010 0.000 0.345 124 M C 0.242 176.528 176.300 -0.024 0.000 1.243 124 M CA 0.521 55.815 55.300 -0.009 0.000 1.090 124 M CB 0.464 33.074 32.600 0.017 0.000 1.683 124 M HN 0.792 nan 8.290 nan 0.000 0.450 125 T N 2.211 116.736 114.554 -0.048 0.000 2.916 125 T HA 0.666 5.022 4.350 0.010 0.000 0.292 125 T C -2.425 172.244 174.700 -0.051 0.000 1.064 125 T CA -1.662 60.412 62.100 -0.042 0.000 1.011 125 T CB 1.524 70.365 68.868 -0.046 0.000 1.152 125 T HN 0.469 nan 8.240 nan 0.000 0.510 126 P HA -0.029 nan 4.420 nan 0.000 0.218 126 P C 1.414 178.685 177.300 -0.049 0.000 1.149 126 P CA 0.933 64.017 63.100 -0.026 0.000 0.817 126 P CB 0.082 31.774 31.700 -0.013 0.000 0.785 127 Q N -0.355 119.409 119.800 -0.060 0.000 2.084 127 Q HA -0.170 4.176 4.340 0.010 0.000 0.202 127 Q C 2.160 178.084 176.000 -0.126 0.000 0.978 127 Q CA 1.549 57.308 55.803 -0.073 0.000 0.844 127 Q CB -0.719 27.983 28.738 -0.060 0.000 0.898 127 Q HN 0.047 nan 8.270 nan 0.000 0.426 128 K N 0.313 120.609 120.400 -0.175 0.000 2.097 128 K HA -0.033 4.293 4.320 0.010 0.000 0.205 128 K C 1.682 177.971 176.600 -0.518 0.000 1.050 128 K CA 1.004 57.085 56.287 -0.343 0.000 0.938 128 K CB -0.288 32.007 32.500 -0.341 0.000 0.718 128 K HN 0.173 nan 8.250 nan 0.000 0.442 129 L N -0.022 121.036 121.223 -0.275 0.000 2.046 129 L HA -0.146 4.200 4.340 0.010 0.000 0.208 129 L C 2.484 179.296 176.870 -0.097 0.000 1.077 129 L CA 1.333 56.119 54.840 -0.090 0.000 0.747 129 L CB -0.387 41.730 42.059 0.096 0.000 0.896 129 L HN 0.137 nan 8.230 nan 0.000 0.432 130 R N 0.559 121.003 120.500 -0.094 0.000 2.115 130 R HA -0.152 4.195 4.340 0.010 0.000 0.226 130 R C 2.064 178.306 176.300 -0.097 0.000 1.100 130 R CA 1.342 57.398 56.100 -0.073 0.000 0.980 130 R CB -0.330 29.942 30.300 -0.047 0.000 0.875 130 R HN 0.353 nan 8.270 nan 0.000 0.445 131 E N -0.777 119.345 120.200 -0.129 0.000 2.077 131 E HA -0.213 4.143 4.350 0.010 0.000 0.193 131 E C 1.557 178.153 176.600 -0.007 0.000 0.989 131 E CA 1.298 57.650 56.400 -0.079 0.000 0.800 131 E CB -0.213 29.425 29.700 -0.102 0.000 0.746 131 E HN 0.567 nan 8.360 nan 0.000 0.452 132 Y N 0.599 120.779 120.300 -0.200 0.000 2.145 132 Y HA -0.245 4.314 4.550 0.014 0.000 0.286 132 Y C 2.685 178.288 175.900 -0.494 0.000 1.145 132 Y CA 0.903 58.786 58.100 -0.361 0.000 1.148 132 Y CB -0.023 38.115 38.460 -0.537 0.000 0.981 132 Y HN 0.163 nan 8.280 nan 0.000 0.507 133 Q N 0.045 119.636 119.800 -0.349 0.000 2.124 133 Q HA -0.190 4.157 4.340 0.010 0.000 0.202 133 Q C 1.563 177.482 176.000 -0.136 0.000 0.977 133 Q CA 1.444 57.073 55.803 -0.290 0.000 0.850 133 Q CB -0.102 28.533 28.738 -0.172 0.000 0.901 133 Q HN 0.467 nan 8.270 nan 0.000 0.429 134 D N 0.650 120.996 120.400 -0.090 0.000 2.144 134 D HA -0.102 4.544 4.640 0.010 0.000 0.200 134 D C 1.866 178.139 176.300 -0.045 0.000 0.978 134 D CA 0.882 54.851 54.000 -0.051 0.000 0.833 134 D CB -0.063 40.716 40.800 -0.036 0.000 0.961 134 D HN 0.256 nan 8.370 nan 0.000 0.470 135 I N 0.836 121.379 120.570 -0.045 0.000 2.179 135 I HA -0.241 3.935 4.170 0.010 0.000 0.242 135 I C 2.434 178.520 176.117 -0.051 0.000 1.088 135 I CA 0.765 62.043 61.300 -0.036 0.000 1.357 135 I CB -0.188 37.797 38.000 -0.024 0.000 1.051 135 I HN -0.048 nan 8.210 nan 0.000 0.409 136 I N 0.468 120.988 120.570 -0.083 0.000 2.208 136 I HA -0.314 3.863 4.170 0.010 0.000 0.245 136 I C 2.743 178.837 176.117 -0.040 0.000 1.097 136 I CA 1.515 62.774 61.300 -0.069 0.000 1.363 136 I CB -0.416 37.526 38.000 -0.098 0.000 1.051 136 I HN 0.192 nan 8.210 nan 0.000 0.413 137 R N 0.323 120.800 120.500 -0.039 0.000 2.075 137 R HA -0.184 4.162 4.340 0.010 0.000 0.232 137 R C 2.241 178.530 176.300 -0.018 0.000 1.126 137 R CA 1.407 57.494 56.100 -0.022 0.000 0.963 137 R CB -0.389 29.899 30.300 -0.021 0.000 0.858 137 R HN 0.469 nan 8.270 nan 0.000 0.435 138 E N 0.994 121.181 120.200 -0.021 0.000 2.058 138 E HA -0.175 4.182 4.350 0.010 0.000 0.194 138 E C 1.893 178.484 176.600 -0.015 0.000 0.997 138 E CA 1.495 57.886 56.400 -0.016 0.000 0.801 138 E CB 0.109 29.799 29.700 -0.016 0.000 0.746 138 E HN 0.091 nan 8.360 nan 0.000 0.450 139 V N 1.565 121.468 119.914 -0.018 0.000 2.343 139 V HA -0.248 3.878 4.120 0.010 0.000 0.247 139 V C 2.613 178.698 176.094 -0.015 0.000 1.051 139 V CA 2.190 64.479 62.300 -0.018 0.000 1.036 139 V CB -0.607 31.203 31.823 -0.023 0.000 0.654 139 V HN 0.307 nan 8.190 nan 0.000 0.451 140 K N -0.051 120.341 120.400 -0.014 0.000 2.057 140 K HA -0.241 4.085 4.320 0.010 0.000 0.207 140 K C 1.858 178.455 176.600 -0.005 0.000 1.049 140 K CA 2.010 58.292 56.287 -0.008 0.000 0.931 140 K CB -0.250 32.248 32.500 -0.003 0.000 0.714 140 K HN 0.426 nan 8.250 nan 0.000 0.440 141 D N 0.326 120.723 120.400 -0.005 0.000 2.144 141 D HA -0.132 4.514 4.640 0.010 0.000 0.199 141 D C 1.765 178.063 176.300 -0.003 0.000 0.984 141 D CA 1.361 55.359 54.000 -0.003 0.000 0.834 141 D CB -0.190 40.607 40.800 -0.004 0.000 0.955 141 D HN 0.386 nan 8.370 nan 0.000 0.465 142 A N 0.542 123.359 122.820 -0.006 0.000 2.015 142 A HA -0.146 4.180 4.320 0.010 0.000 0.219 142 A C 1.696 179.277 177.584 -0.005 0.000 1.163 142 A CA 1.272 53.306 52.037 -0.005 0.000 0.646 142 A CB -0.467 18.529 19.000 -0.008 0.000 0.806 142 A HN 0.183 nan 8.150 nan 0.000 0.448 143 N N -0.473 118.224 118.700 -0.005 0.000 2.270 143 N HA 0.406 5.153 4.740 0.010 0.000 0.198 143 N C 0.561 176.071 175.510 0.001 0.000 1.117 143 N CA 0.413 53.461 53.050 -0.004 0.000 0.845 143 N CB 0.185 38.667 38.487 -0.009 0.000 0.980 143 N HN 0.515 nan 8.380 nan 0.000 0.486 144 A N 0.000 122.821 122.820 0.001 0.000 2.254 144 A HA 0.000 4.326 4.320 0.010 0.000 0.244 144 A CA 0.000 52.040 52.037 0.005 0.000 0.836 144 A CB 0.000 19.002 19.000 0.004 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486