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 3bp9_1_I DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.733 177.300 -0.944 0.000 1.155 1 P CA 0.000 62.331 63.100 -1.282 0.000 0.800 1 P CB 0.000 30.395 31.700 -2.175 0.000 0.726 2 L N 2.263 123.191 121.223 -0.492 0.000 2.346 2 L HA 0.872 5.212 4.340 -0.000 0.000 0.276 2 L C 0.250 177.103 176.870 -0.028 0.000 1.006 2 L CA -0.559 54.143 54.840 -0.230 0.000 0.817 2 L CB 2.001 43.919 42.059 -0.234 0.000 1.272 2 L HN 0.526 nan 8.230 nan 0.000 0.421 3 R N 1.976 122.543 120.500 0.111 0.000 2.716 3 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 3 R C -1.953 174.397 176.300 0.083 0.000 1.028 3 R CA -1.078 55.107 56.100 0.142 0.000 0.883 3 R CB 0.991 31.462 30.300 0.286 0.000 1.250 3 R HN 0.224 nan 8.270 nan 0.000 0.465 4 L N 2.146 123.400 121.223 0.053 0.000 2.477 4 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 4 L C 0.950 177.836 176.870 0.026 0.000 1.157 4 L CA 1.046 55.908 54.840 0.037 0.000 0.889 4 L CB 0.767 42.842 42.059 0.026 0.000 1.158 4 L HN 0.838 nan 8.230 nan 0.000 0.473 5 G N 2.245 111.064 108.800 0.031 0.000 2.599 5 G HA2 0.350 4.309 3.960 -0.000 0.000 0.264 5 G HA3 0.350 4.309 3.960 -0.000 0.000 0.264 5 G C 1.076 175.978 174.900 0.002 0.000 1.200 5 G CA -0.160 44.947 45.100 0.013 0.000 0.896 5 G HN 0.895 nan 8.290 nan 0.000 0.536 6 G N 0.212 109.005 108.800 -0.012 0.000 2.743 6 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.222 6 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.222 6 G C 1.055 175.954 174.900 -0.002 0.000 1.085 6 G CA 1.391 46.483 45.100 -0.013 0.000 0.716 6 G HN 0.830 nan 8.290 nan 0.000 0.604 7 N N -1.510 117.195 118.700 0.008 0.000 2.377 7 N HA 0.246 4.986 4.740 -0.000 0.000 0.259 7 N C 1.173 176.694 175.510 0.019 0.000 1.332 7 N CA 0.427 53.484 53.050 0.012 0.000 0.877 7 N CB -0.060 38.435 38.487 0.014 0.000 1.299 7 N HN 0.469 nan 8.380 nan 0.000 0.501 8 G N -1.138 107.674 108.800 0.020 0.000 2.168 8 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.263 8 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.263 8 G C 0.230 175.154 174.900 0.039 0.000 0.977 8 G CA 0.737 45.853 45.100 0.026 0.000 0.659 8 G HN 0.954 nan 8.290 nan 0.000 0.533 9 Q N 0.022 119.850 119.800 0.046 0.000 2.288 9 Q HA 0.761 5.101 4.340 -0.000 0.000 0.254 9 Q C 0.659 176.706 176.000 0.079 0.000 0.932 9 Q CA -0.220 55.623 55.803 0.067 0.000 0.902 9 Q CB 0.777 29.556 28.738 0.068 0.000 1.203 9 Q HN 0.887 nan 8.270 nan 0.000 0.415 10 L N 1.967 123.252 121.223 0.103 0.000 2.453 10 L HA 0.272 4.611 4.340 -0.000 0.000 0.272 10 L C 0.495 177.430 176.870 0.108 0.000 1.182 10 L CA 0.299 55.190 54.840 0.085 0.000 0.858 10 L CB 1.157 43.269 42.059 0.089 0.000 1.120 10 L HN 0.962 nan 8.230 nan 0.000 0.474 11 Q N 3.608 123.439 119.800 0.052 0.000 2.289 11 Q HA 0.244 4.584 4.340 -0.000 0.000 0.270 11 Q C -1.891 174.185 176.000 0.128 0.000 1.038 11 Q CA -0.724 55.152 55.803 0.122 0.000 0.812 11 Q CB 2.133 30.941 28.738 0.117 0.000 1.300 11 Q HN 0.544 nan 8.270 nan 0.000 0.427 12 Y N 4.003 124.336 120.300 0.055 0.000 2.376 12 Y HA 0.662 5.212 4.550 -0.000 0.000 0.325 12 Y C -1.422 174.601 175.900 0.205 0.000 1.199 12 Y CA -0.202 57.913 58.100 0.024 0.000 1.206 12 Y CB 1.060 39.535 38.460 0.024 0.000 1.229 12 Y HN 0.745 nan 8.280 nan 0.000 0.480 13 W N 6.912 127.629 121.300 -0.971 0.000 3.707 13 W HA 0.654 5.314 4.660 -0.000 0.000 0.294 13 W C -3.564 172.427 176.519 -0.881 0.000 1.248 13 W CA -2.406 54.572 57.345 -0.611 0.000 1.217 13 W CB 0.468 29.753 29.460 -0.291 0.000 1.306 13 W HN 0.384 nan 8.180 nan 0.000 0.532 14 P HA 0.298 nan 4.420 nan 0.000 0.277 14 P C -0.486 176.615 177.300 -0.332 0.000 1.240 14 P CA -0.088 62.769 63.100 -0.405 0.000 0.798 14 P CB 0.599 32.297 31.700 -0.003 0.000 0.979 15 F N 0.170 119.963 119.950 -0.262 0.000 2.623 15 F HA -0.064 4.463 4.527 -0.000 0.000 0.386 15 F C 1.710 177.466 175.800 -0.073 0.000 1.068 15 F CA 0.412 58.316 58.000 -0.160 0.000 1.265 15 F CB 0.128 39.032 39.000 -0.160 0.000 1.026 15 F HN 0.212 nan 8.300 nan 0.000 0.568 16 S N 2.184 117.989 115.700 0.176 0.000 2.549 16 S HA 0.049 4.519 4.470 -0.000 0.000 0.279 16 S C 1.234 175.798 174.600 -0.060 0.000 1.321 16 S CA -0.354 57.887 58.200 0.067 0.000 1.054 16 S CB 0.951 64.187 63.200 0.060 0.000 0.899 16 S HN 0.756 nan 8.310 nan 0.000 0.497 17 S N 4.086 119.752 115.700 -0.057 0.000 2.419 17 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 17 S C 1.992 176.491 174.600 -0.169 0.000 1.016 17 S CA 1.310 59.412 58.200 -0.163 0.000 0.974 17 S CB -0.804 62.414 63.200 0.031 0.000 0.786 17 S HN 0.659 nan 8.310 nan 0.000 0.492 18 S N 2.127 117.783 115.700 -0.073 0.000 2.372 18 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 18 S C 1.610 176.045 174.600 -0.274 0.000 1.044 18 S CA 1.760 59.907 58.200 -0.088 0.000 1.050 18 S CB -0.729 62.431 63.200 -0.066 0.000 0.901 18 S HN 0.594 nan 8.310 nan 0.000 0.447 19 D N 0.916 121.039 120.400 -0.462 0.000 2.117 19 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 19 D C 1.948 177.477 176.300 -1.284 0.000 0.987 19 D CA 0.742 54.143 54.000 -0.999 0.000 0.829 19 D CB -0.328 39.862 40.800 -1.017 0.000 0.961 19 D HN 0.310 nan 8.370 nan 0.000 0.460 20 L N -0.504 120.212 121.223 -0.845 0.000 2.056 20 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 20 L C 2.367 178.993 176.870 -0.408 0.000 1.078 20 L CA 1.029 55.495 54.840 -0.622 0.000 0.749 20 L CB -0.402 41.257 42.059 -0.666 0.000 0.901 20 L HN 0.135 nan 8.230 nan 0.000 0.433 21 Y N -0.504 119.683 120.300 -0.188 0.000 2.263 21 Y HA -0.151 4.399 4.550 -0.000 0.000 0.292 21 Y C 2.536 178.385 175.900 -0.086 0.000 1.130 21 Y CA 0.459 58.500 58.100 -0.099 0.000 1.179 21 Y CB -0.250 38.163 38.460 -0.080 0.000 0.998 21 Y HN 0.245 nan 8.280 nan 0.000 0.532 22 N N -0.385 118.282 118.700 -0.055 0.000 2.069 22 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 22 N C 1.429 176.982 175.510 0.070 0.000 1.031 22 N CA 1.427 54.447 53.050 -0.050 0.000 0.852 22 N CB -0.674 37.711 38.487 -0.170 0.000 1.018 22 N HN 0.387 nan 8.380 nan 0.000 0.423 23 W N 1.868 123.146 121.300 -0.036 0.000 2.350 23 W HA -0.023 4.636 4.660 -0.001 0.000 0.289 23 W C 2.269 178.771 176.519 -0.028 0.000 1.215 23 W CA 0.488 57.801 57.345 -0.053 0.000 1.236 23 W CB -0.838 28.548 29.460 -0.124 0.000 1.130 23 W HN 0.220 nan 8.180 nan 0.000 0.541 24 K N 0.262 120.783 120.400 0.201 0.000 2.025 24 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 24 K C 1.606 178.276 176.600 0.116 0.000 1.049 24 K CA 1.613 57.985 56.287 0.142 0.000 0.933 24 K CB -0.137 32.456 32.500 0.156 0.000 0.714 24 K HN -0.060 nan 8.250 nan 0.000 0.438 25 N N 0.718 119.483 118.700 0.109 0.000 2.376 25 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 25 N C 0.657 176.209 175.510 0.070 0.000 1.024 25 N CA 0.749 53.845 53.050 0.076 0.000 0.893 25 N CB -0.043 38.481 38.487 0.060 0.000 0.980 25 N HN 0.255 nan 8.380 nan 0.000 0.439 26 N N 0.803 119.556 118.700 0.088 0.000 2.314 26 N HA 0.090 4.830 4.740 -0.000 0.000 0.200 26 N C -0.601 174.953 175.510 0.074 0.000 1.135 26 N CA 0.177 53.274 53.050 0.079 0.000 0.835 26 N CB 0.430 38.972 38.487 0.093 0.000 0.989 26 N HN 0.282 nan 8.380 nan 0.000 0.478 27 N N 1.040 119.785 118.700 0.074 0.000 2.284 27 N HA 0.361 5.100 4.740 -0.000 0.000 0.289 27 N C -2.837 172.705 175.510 0.052 0.000 1.179 27 N CA -0.974 52.110 53.050 0.058 0.000 0.774 27 N CB 2.698 41.219 38.487 0.058 0.000 1.548 27 N HN -0.073 nan 8.380 nan 0.000 0.473 28 P HA 0.053 nan 4.420 nan 0.000 0.276 28 P C 0.113 177.444 177.300 0.052 0.000 1.244 28 P CA -0.192 62.930 63.100 0.036 0.000 0.801 28 P CB 0.518 32.228 31.700 0.017 0.000 1.006 29 S N 1.395 117.129 115.700 0.056 0.000 2.549 29 S HA -0.112 4.358 4.470 -0.000 0.000 0.278 29 S C 1.108 175.775 174.600 0.112 0.000 1.344 29 S CA -0.250 58.004 58.200 0.089 0.000 1.025 29 S CB -0.364 62.881 63.200 0.075 0.000 0.851 29 S HN 0.399 nan 8.310 nan 0.000 0.530 30 F N 2.761 122.708 119.950 -0.005 0.000 2.091 30 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 30 F C 2.628 178.423 175.800 -0.009 0.000 1.103 30 F CA 2.302 60.295 58.000 -0.011 0.000 1.228 30 F CB -1.021 37.972 39.000 -0.013 0.000 0.984 30 F HN 0.692 nan 8.300 nan 0.000 0.477 31 S N -0.227 115.487 115.700 0.023 0.000 2.356 31 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 31 S C 1.881 176.419 174.600 -0.105 0.000 1.032 31 S CA 1.590 59.754 58.200 -0.060 0.000 1.005 31 S CB -0.387 62.829 63.200 0.027 0.000 0.867 31 S HN 0.488 nan 8.310 nan 0.000 0.449 32 E N 0.060 120.225 120.200 -0.058 0.000 2.153 32 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 32 E C 0.015 176.565 176.600 -0.084 0.000 0.988 32 E CA 0.897 57.264 56.400 -0.055 0.000 0.811 32 E CB 0.238 29.925 29.700 -0.022 0.000 0.746 32 E HN 0.179 nan 8.360 nan 0.000 0.466 33 D N -1.933 118.393 120.400 -0.123 0.000 2.668 33 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 33 D C -2.427 173.766 176.300 -0.177 0.000 1.349 33 D CA -1.177 52.751 54.000 -0.119 0.000 0.889 33 D CB 0.720 41.485 40.800 -0.058 0.000 1.520 33 D HN -0.191 nan 8.370 nan 0.000 0.521 34 P HA 0.139 nan 4.420 nan 0.000 0.227 34 P C 1.424 178.606 177.300 -0.197 0.000 1.161 34 P CA 0.524 63.296 63.100 -0.547 0.000 0.788 34 P CB 0.424 31.645 31.700 -0.800 0.000 0.822 35 G N -0.152 108.576 108.800 -0.121 0.000 2.484 35 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.218 35 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.218 35 G C 1.601 176.490 174.900 -0.018 0.000 1.130 35 G CA 0.405 45.476 45.100 -0.048 0.000 0.784 35 G HN 0.118 nan 8.290 nan 0.000 0.543 36 K N 0.440 120.827 120.400 -0.021 0.000 1.967 36 K HA 0.108 4.428 4.320 -0.000 0.000 0.212 36 K C 2.513 179.119 176.600 0.010 0.000 1.044 36 K CA 0.627 56.911 56.287 -0.005 0.000 0.942 36 K CB -0.937 31.561 32.500 -0.002 0.000 0.726 36 K HN 0.286 nan 8.250 nan 0.000 0.440 37 L N 1.131 122.388 121.223 0.056 0.000 2.079 37 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 37 L C 2.400 179.294 176.870 0.040 0.000 1.081 37 L CA 1.372 56.249 54.840 0.063 0.000 0.752 37 L CB -0.698 41.458 42.059 0.163 0.000 0.896 37 L HN 0.274 nan 8.230 nan 0.000 0.433 38 T N -0.205 114.413 114.554 0.107 0.000 2.720 38 T HA -0.190 4.159 4.350 -0.000 0.000 0.268 38 T C 1.967 176.668 174.700 0.002 0.000 1.037 38 T CA 1.354 63.499 62.100 0.075 0.000 1.144 38 T CB -0.209 68.730 68.868 0.118 0.000 0.864 38 T HN 0.477 nan 8.240 nan 0.000 0.444 39 A N 0.790 123.604 122.820 -0.011 0.000 1.930 39 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 39 A C 2.256 179.797 177.584 -0.072 0.000 1.175 39 A CA 1.101 53.119 52.037 -0.032 0.000 0.627 39 A CB -0.709 18.276 19.000 -0.026 0.000 0.815 39 A HN 0.487 nan 8.150 nan 0.000 0.443 40 L N -0.452 120.706 121.223 -0.108 0.000 1.993 40 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 40 L C 2.386 179.090 176.870 -0.277 0.000 1.074 40 L CA 1.572 56.280 54.840 -0.221 0.000 0.746 40 L CB -0.305 41.587 42.059 -0.278 0.000 0.896 40 L HN 0.396 nan 8.230 nan 0.000 0.435 41 I N 0.156 120.587 120.570 -0.231 0.000 2.185 41 I HA -0.380 3.789 4.170 -0.000 0.000 0.246 41 I C 2.594 178.629 176.117 -0.136 0.000 1.088 41 I CA 1.993 63.163 61.300 -0.215 0.000 1.347 41 I CB -0.456 37.458 38.000 -0.142 0.000 1.041 41 I HN 0.494 nan 8.210 nan 0.000 0.415 42 E N 0.443 120.590 120.200 -0.087 0.000 2.051 42 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 42 E C 2.288 178.865 176.600 -0.039 0.000 0.991 42 E CA 1.749 58.122 56.400 -0.045 0.000 0.799 42 E CB -0.080 29.604 29.700 -0.028 0.000 0.748 42 E HN 0.349 nan 8.360 nan 0.000 0.449 43 S N -0.372 115.292 115.700 -0.060 0.000 2.359 43 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 43 S C 2.056 176.650 174.600 -0.010 0.000 1.039 43 S CA 1.546 59.723 58.200 -0.037 0.000 1.042 43 S CB -0.362 62.805 63.200 -0.056 0.000 0.915 43 S HN 0.278 nan 8.310 nan 0.000 0.439 44 V N 2.506 122.373 119.914 -0.078 0.000 2.469 44 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 44 V C 2.306 178.463 176.094 0.105 0.000 1.064 44 V CA 1.712 64.019 62.300 0.011 0.000 1.066 44 V CB -0.827 30.804 31.823 -0.319 0.000 0.667 44 V HN 0.495 nan 8.190 nan 0.000 0.461 45 L N -0.395 120.854 121.223 0.043 0.000 2.127 45 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 45 L C 2.509 179.426 176.870 0.078 0.000 1.089 45 L CA 1.851 56.736 54.840 0.075 0.000 0.757 45 L CB -1.032 41.061 42.059 0.057 0.000 0.899 45 L HN 0.358 nan 8.230 nan 0.000 0.434 46 T N -1.295 113.296 114.554 0.062 0.000 2.814 46 T HA -0.122 4.228 4.350 -0.000 0.000 0.254 46 T C 2.004 176.740 174.700 0.060 0.000 1.037 46 T CA 1.742 63.874 62.100 0.053 0.000 1.143 46 T CB -0.286 68.603 68.868 0.035 0.000 0.866 46 T HN 0.528 nan 8.240 nan 0.000 0.431 47 T N 0.341 114.947 114.554 0.085 0.000 2.788 47 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 47 T C 1.591 176.259 174.700 -0.052 0.000 1.044 47 T CA 1.425 63.547 62.100 0.038 0.000 1.139 47 T CB -0.537 68.368 68.868 0.061 0.000 0.867 47 T HN 0.469 nan 8.240 nan 0.000 0.454 48 H N 0.835 119.944 119.070 0.064 0.000 2.575 48 H HA 0.360 4.915 4.556 -0.001 0.000 0.267 48 H C 0.526 175.753 175.328 -0.168 0.000 0.966 48 H CA 0.056 56.084 56.048 -0.034 0.000 1.165 48 H CB 0.092 29.898 29.762 0.074 0.000 1.433 48 H HN 0.185 nan 8.280 nan 0.000 0.544 49 Q N 0.316 120.132 119.800 0.027 0.000 2.439 49 Q HA -0.134 4.206 4.340 -0.000 0.000 0.325 49 Q C -2.380 173.597 176.000 -0.039 0.000 1.372 49 Q CA 0.368 56.166 55.803 -0.007 0.000 0.909 49 Q CB -1.571 27.144 28.738 -0.038 0.000 1.167 49 Q HN 0.481 nan 8.270 nan 0.000 0.418 50 P HA 0.011 nan 4.420 nan 0.000 0.269 50 P C 0.582 177.920 177.300 0.062 0.000 1.209 50 P CA 0.374 63.455 63.100 -0.033 0.000 0.776 50 P CB 0.537 32.295 31.700 0.097 0.000 0.876 51 T N -1.134 113.467 114.554 0.078 0.000 2.732 51 T HA 0.040 4.390 4.350 -0.000 0.000 0.287 51 T C 0.946 175.740 174.700 0.157 0.000 0.993 51 T CA -0.457 61.745 62.100 0.170 0.000 0.966 51 T CB 0.087 69.064 68.868 0.182 0.000 1.047 51 T HN 0.481 nan 8.240 nan 0.000 0.527 52 W N 0.934 122.218 121.300 -0.027 0.000 2.321 52 W HA -0.147 4.514 4.660 0.001 0.000 0.306 52 W C 1.824 178.261 176.519 -0.136 0.000 1.217 52 W CA 2.054 59.255 57.345 -0.240 0.000 1.257 52 W CB -0.451 28.721 29.460 -0.480 0.000 1.145 52 W HN 0.794 nan 8.180 nan 0.000 0.509 53 D N -0.004 120.431 120.400 0.057 0.000 2.084 53 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 53 D C 1.589 177.833 176.300 -0.093 0.000 0.985 53 D CA 1.904 55.859 54.000 -0.075 0.000 0.826 53 D CB -0.754 40.092 40.800 0.076 0.000 0.978 53 D HN 0.161 nan 8.370 nan 0.000 0.456 54 D N 0.830 121.250 120.400 0.033 0.000 2.157 54 D HA -0.170 4.469 4.640 -0.000 0.000 0.191 54 D C 2.308 178.723 176.300 0.191 0.000 1.004 54 D CA 0.818 54.895 54.000 0.129 0.000 0.854 54 D CB -0.715 40.055 40.800 -0.050 0.000 0.936 54 D HN 0.259 nan 8.370 nan 0.000 0.446 55 C N 0.896 120.215 119.300 0.032 0.000 2.425 55 C HA -0.107 4.352 4.460 -0.000 0.000 0.277 55 C C 2.630 177.535 174.990 -0.142 0.000 1.280 55 C CA 0.303 59.321 59.018 -0.001 0.000 1.744 55 C CB -0.718 27.064 27.740 0.070 0.000 1.989 55 C HN 0.362 nan 8.230 nan 0.000 0.491 56 Q N 0.816 120.407 119.800 -0.347 0.000 2.084 56 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 56 Q C 2.039 177.937 176.000 -0.169 0.000 0.978 56 Q CA 1.539 57.133 55.803 -0.349 0.000 0.844 56 Q CB -0.651 27.765 28.738 -0.537 0.000 0.898 56 Q HN 0.735 nan 8.270 nan 0.000 0.426 57 Q N 0.115 119.861 119.800 -0.091 0.000 2.119 57 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 57 Q C 2.293 178.225 176.000 -0.113 0.000 0.972 57 Q CA 0.616 56.386 55.803 -0.055 0.000 0.847 57 Q CB -0.063 28.702 28.738 0.045 0.000 0.903 57 Q HN 0.295 nan 8.270 nan 0.000 0.433 58 L N 0.017 121.178 121.223 -0.103 0.000 1.970 58 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 58 L C 2.122 178.909 176.870 -0.138 0.000 1.071 58 L CA 1.012 55.744 54.840 -0.180 0.000 0.751 58 L CB -0.325 41.658 42.059 -0.127 0.000 0.889 58 L HN 0.301 nan 8.230 nan 0.000 0.432 59 L N -0.126 121.027 121.223 -0.116 0.000 2.012 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 59 L C 2.607 179.416 176.870 -0.100 0.000 1.073 59 L CA 2.161 56.930 54.840 -0.118 0.000 0.748 59 L CB -1.842 40.154 42.059 -0.106 0.000 0.891 59 L HN 0.270 nan 8.230 nan 0.000 0.431 60 G N -2.491 106.255 108.800 -0.090 0.000 2.498 60 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 60 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 60 G C 1.434 176.309 174.900 -0.041 0.000 1.119 60 G CA 1.362 46.426 45.100 -0.061 0.000 0.766 60 G HN 0.435 nan 8.290 nan 0.000 0.552 61 T N 0.233 114.749 114.554 -0.063 0.000 3.042 61 T HA 0.175 4.525 4.350 -0.000 0.000 0.245 61 T C 2.167 176.862 174.700 -0.010 0.000 1.029 61 T CA 0.057 62.132 62.100 -0.041 0.000 1.120 61 T CB 0.063 68.843 68.868 -0.147 0.000 0.917 61 T HN 0.142 nan 8.240 nan 0.000 0.467 62 L N 0.478 121.677 121.223 -0.040 0.000 2.529 62 L HA 0.371 4.710 4.340 -0.000 0.000 0.223 62 L C 0.047 176.905 176.870 -0.020 0.000 1.113 62 L CA 0.396 55.225 54.840 -0.018 0.000 0.861 62 L CB 0.031 42.061 42.059 -0.049 0.000 1.012 62 L HN 0.107 nan 8.230 nan 0.000 0.461 63 L N -0.944 120.251 121.223 -0.047 0.000 2.354 63 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 63 L C 0.419 177.282 176.870 -0.011 0.000 1.005 63 L CA -0.783 54.028 54.840 -0.049 0.000 0.819 63 L CB 1.900 43.873 42.059 -0.143 0.000 1.311 63 L HN -0.008 nan 8.230 nan 0.000 0.423 64 T N -1.674 112.889 114.554 0.016 0.000 2.748 64 T HA 0.110 4.460 4.350 -0.000 0.000 0.304 64 T C 1.355 176.060 174.700 0.008 0.000 1.041 64 T CA 0.058 62.171 62.100 0.022 0.000 1.033 64 T CB 1.113 70.004 68.868 0.038 0.000 0.995 64 T HN 0.750 nan 8.240 nan 0.000 0.536 65 G N -0.220 108.587 108.800 0.012 0.000 2.422 65 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 65 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 65 G C 1.329 176.236 174.900 0.013 0.000 1.146 65 G CA 0.620 45.725 45.100 0.009 0.000 0.769 65 G HN 0.852 nan 8.290 nan 0.000 0.547 66 E N -0.081 120.132 120.200 0.022 0.000 2.250 66 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 66 E C 2.347 178.970 176.600 0.038 0.000 0.986 66 E CA 0.196 56.614 56.400 0.029 0.000 0.849 66 E CB 0.120 29.840 29.700 0.032 0.000 0.797 66 E HN 0.519 nan 8.360 nan 0.000 0.482 67 E N 0.981 121.208 120.200 0.045 0.000 2.110 67 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 67 E C 1.909 178.483 176.600 -0.043 0.000 0.988 67 E CA 0.902 57.336 56.400 0.056 0.000 0.804 67 E CB 0.039 29.794 29.700 0.091 0.000 0.745 67 E HN 0.037 nan 8.360 nan 0.000 0.458 68 K N 0.655 121.022 120.400 -0.054 0.000 2.155 68 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 68 K C 2.040 178.628 176.600 -0.019 0.000 1.052 68 K CA 0.819 57.064 56.287 -0.070 0.000 0.948 68 K CB 0.181 32.650 32.500 -0.051 0.000 0.728 68 K HN -0.087 nan 8.250 nan 0.000 0.448 69 Q N 1.067 120.871 119.800 0.006 0.000 1.978 69 Q HA -0.202 4.137 4.340 -0.000 0.000 0.211 69 Q C 2.016 178.029 176.000 0.022 0.000 1.013 69 Q CA 2.360 58.178 55.803 0.025 0.000 0.869 69 Q CB -0.208 28.546 28.738 0.028 0.000 0.953 69 Q HN 0.259 nan 8.270 nan 0.000 0.415 70 R N -0.871 119.642 120.500 0.022 0.000 2.091 70 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 70 R C 2.308 178.609 176.300 0.002 0.000 1.136 70 R CA 1.373 57.489 56.100 0.027 0.000 0.959 70 R CB -0.608 29.729 30.300 0.061 0.000 0.856 70 R HN 0.122 nan 8.270 nan 0.000 0.437 71 V N 1.350 121.245 119.914 -0.031 0.000 2.295 71 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 71 V C 2.280 178.327 176.094 -0.079 0.000 1.049 71 V CA 1.758 64.009 62.300 -0.082 0.000 1.024 71 V CB -0.429 31.284 31.823 -0.183 0.000 0.648 71 V HN 0.303 nan 8.190 nan 0.000 0.447 72 L N -0.750 120.470 121.223 -0.006 0.000 2.056 72 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 72 L C 2.487 179.362 176.870 0.007 0.000 1.078 72 L CA 1.015 55.903 54.840 0.080 0.000 0.749 72 L CB -0.573 41.609 42.059 0.205 0.000 0.901 72 L HN 0.336 nan 8.230 nan 0.000 0.433 73 L N 0.153 121.382 121.223 0.010 0.000 2.046 73 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 73 L C 2.551 179.393 176.870 -0.047 0.000 1.077 73 L CA 1.898 56.741 54.840 0.005 0.000 0.747 73 L CB -0.847 41.221 42.059 0.016 0.000 0.896 73 L HN 0.319 nan 8.230 nan 0.000 0.432 74 E N -0.109 120.049 120.200 -0.070 0.000 2.107 74 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 74 E C 2.148 178.637 176.600 -0.186 0.000 0.982 74 E CA 1.134 57.478 56.400 -0.093 0.000 0.809 74 E CB -0.071 29.593 29.700 -0.060 0.000 0.756 74 E HN 0.543 nan 8.360 nan 0.000 0.459 75 A N 1.533 124.153 122.820 -0.333 0.000 1.902 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 75 A C 2.195 179.452 177.584 -0.546 0.000 1.181 75 A CA 1.453 53.118 52.037 -0.620 0.000 0.623 75 A CB -0.413 17.810 19.000 -1.295 0.000 0.818 75 A HN 0.082 nan 8.150 nan 0.000 0.443 76 R N -0.438 119.837 120.500 -0.374 0.000 2.092 76 R HA -0.037 4.302 4.340 -0.000 0.000 0.231 76 R C 2.042 178.308 176.300 -0.057 0.000 1.119 76 R CA 1.438 57.469 56.100 -0.115 0.000 0.970 76 R CB -0.199 30.119 30.300 0.031 0.000 0.864 76 R HN 0.468 nan 8.270 nan 0.000 0.440 77 K N -0.180 120.180 120.400 -0.066 0.000 2.360 77 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 77 K C 1.357 177.932 176.600 -0.042 0.000 1.046 77 K CA 1.165 57.429 56.287 -0.038 0.000 0.940 77 K CB 0.138 32.617 32.500 -0.035 0.000 0.748 77 K HN 0.150 nan 8.250 nan 0.000 0.465 78 A N 0.733 123.510 122.820 -0.073 0.000 2.387 78 A HA 0.138 4.458 4.320 -0.000 0.000 0.234 78 A C 0.369 177.931 177.584 -0.037 0.000 1.253 78 A CA -0.294 51.706 52.037 -0.060 0.000 0.894 78 A CB 0.388 19.334 19.000 -0.089 0.000 0.963 78 A HN -0.041 nan 8.150 nan 0.000 0.508 79 V N 1.086 120.991 119.914 -0.015 0.000 2.686 79 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 79 V C 0.516 176.625 176.094 0.025 0.000 1.055 79 V CA 0.047 62.362 62.300 0.024 0.000 1.050 79 V CB 0.842 32.706 31.823 0.069 0.000 0.984 79 V HN 0.530 nan 8.190 nan 0.000 0.482 80 R N 1.988 122.506 120.500 0.030 0.000 2.740 80 R HA 0.595 4.935 4.340 -0.000 0.000 0.282 80 R C 0.267 176.583 176.300 0.027 0.000 0.969 80 R CA -0.515 55.597 56.100 0.021 0.000 0.918 80 R CB 1.998 32.304 30.300 0.010 0.000 1.175 80 R HN 0.890 nan 8.270 nan 0.000 0.464 81 G N 0.544 109.356 108.800 0.021 0.000 2.616 81 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.268 81 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.268 81 G C 0.856 175.763 174.900 0.012 0.000 1.213 81 G CA -0.571 44.542 45.100 0.021 0.000 0.926 81 G HN 0.806 nan 8.290 nan 0.000 0.523 82 N N 0.345 119.052 118.700 0.011 0.000 2.364 82 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 82 N C 1.091 176.601 175.510 -0.000 0.000 1.022 82 N CA 1.589 54.641 53.050 0.002 0.000 0.883 82 N CB -0.253 38.236 38.487 0.002 0.000 0.965 82 N HN 0.593 nan 8.380 nan 0.000 0.438 83 D N -0.741 119.661 120.400 0.003 0.000 2.363 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 83 D C 1.283 177.583 176.300 0.001 0.000 1.020 83 D CA 0.690 54.691 54.000 0.002 0.000 0.892 83 D CB -0.638 40.164 40.800 0.004 0.000 0.900 83 D HN 0.413 nan 8.370 nan 0.000 0.531 84 G N 0.254 109.055 108.800 0.000 0.000 2.179 84 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 84 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 84 G C 0.249 175.150 174.900 0.001 0.000 0.977 84 G CA 0.169 45.268 45.100 -0.001 0.000 0.641 84 G HN 0.509 nan 8.290 nan 0.000 0.533 85 R N 0.248 120.750 120.500 0.003 0.000 2.787 85 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 85 R C -2.704 173.600 176.300 0.006 0.000 0.993 85 R CA -2.080 54.022 56.100 0.004 0.000 0.993 85 R CB 1.133 31.436 30.300 0.004 0.000 1.155 85 R HN 0.045 nan 8.270 nan 0.000 0.486 86 P HA 0.021 nan 4.420 nan 0.000 0.270 86 P C -0.521 176.786 177.300 0.012 0.000 1.223 86 P CA 0.039 63.143 63.100 0.007 0.000 0.785 86 P CB 0.659 32.360 31.700 0.003 0.000 0.923 87 T N 1.260 115.824 114.554 0.017 0.000 3.237 87 T HA 0.163 4.513 4.350 -0.000 0.000 0.319 87 T C -0.429 174.288 174.700 0.028 0.000 1.037 87 T CA -0.492 61.622 62.100 0.023 0.000 1.048 87 T CB 0.340 69.225 68.868 0.029 0.000 1.081 87 T HN 0.078 nan 8.240 nan 0.000 0.455 88 Q N 3.879 123.694 119.800 0.025 0.000 2.217 88 Q HA 0.325 4.665 4.340 -0.000 0.000 0.226 88 Q C 0.244 176.264 176.000 0.033 0.000 0.875 88 Q CA -0.064 55.757 55.803 0.030 0.000 0.974 88 Q CB -0.003 28.749 28.738 0.023 0.000 1.079 88 Q HN 0.675 nan 8.270 nan 0.000 0.463 89 L N 2.030 123.274 121.223 0.035 0.000 2.500 89 L HA 0.023 4.362 4.340 -0.000 0.000 0.272 89 L C -1.165 175.733 176.870 0.045 0.000 1.149 89 L CA -1.141 53.720 54.840 0.036 0.000 0.897 89 L CB 0.325 42.404 42.059 0.034 0.000 1.178 89 L HN -0.019 nan 8.230 nan 0.000 0.473 90 P HA -0.251 nan 4.420 nan 0.000 0.217 90 P C 1.139 178.472 177.300 0.054 0.000 1.162 90 P CA 1.659 64.786 63.100 0.046 0.000 0.901 90 P CB -0.069 31.652 31.700 0.034 0.000 0.793 91 N N 0.008 118.736 118.700 0.047 0.000 2.120 91 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 91 N C 1.561 177.115 175.510 0.072 0.000 1.024 91 N CA 1.642 54.722 53.050 0.050 0.000 0.852 91 N CB -1.085 37.426 38.487 0.040 0.000 1.003 91 N HN 0.271 nan 8.380 nan 0.000 0.424 92 E N 0.230 120.475 120.200 0.074 0.000 2.208 92 E HA -0.009 4.340 4.350 -0.000 0.000 0.193 92 E C 2.049 178.722 176.600 0.122 0.000 0.988 92 E CA 0.525 56.980 56.400 0.093 0.000 0.828 92 E CB 0.183 29.926 29.700 0.072 0.000 0.763 92 E HN 0.151 nan 8.360 nan 0.000 0.478 93 V N 1.532 121.515 119.914 0.114 0.000 2.323 93 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 93 V C 1.563 177.773 176.094 0.193 0.000 1.041 93 V CA 1.778 64.163 62.300 0.142 0.000 1.025 93 V CB -0.345 31.544 31.823 0.111 0.000 0.656 93 V HN 0.196 nan 8.190 nan 0.000 0.451 94 D N 0.633 121.122 120.400 0.148 0.000 2.182 94 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 94 D C 2.137 178.526 176.300 0.149 0.000 0.986 94 D CA 1.604 55.683 54.000 0.132 0.000 0.847 94 D CB -0.229 40.609 40.800 0.063 0.000 0.942 94 D HN 0.453 nan 8.370 nan 0.000 0.467 95 A N 0.507 123.432 122.820 0.174 0.000 1.968 95 A HA 0.113 4.432 4.320 -0.000 0.000 0.217 95 A C 2.224 180.047 177.584 0.399 0.000 1.169 95 A CA 1.695 53.870 52.037 0.229 0.000 0.638 95 A CB -0.275 18.858 19.000 0.221 0.000 0.812 95 A HN 0.231 nan 8.150 nan 0.000 0.446 96 A N -2.274 120.777 122.820 0.385 0.000 1.903 96 A HA 0.378 4.697 4.320 -0.000 0.000 0.213 96 A C 0.769 178.744 177.584 0.652 0.000 1.185 96 A CA 0.900 53.212 52.037 0.457 0.000 0.628 96 A CB -0.100 19.090 19.000 0.315 0.000 0.830 96 A HN 0.626 nan 8.150 nan 0.000 0.446 97 F N 1.131 121.327 119.950 0.410 0.000 2.646 97 F HA 0.361 4.887 4.527 -0.001 0.000 0.336 97 F C -2.762 173.269 175.800 0.385 0.000 1.437 97 F CA -2.745 55.544 58.000 0.482 0.000 1.142 97 F CB 1.560 40.714 39.000 0.256 0.000 1.530 97 F HN -0.020 nan 8.300 nan 0.000 0.591 98 P HA 0.143 nan 4.420 nan 0.000 0.275 98 P C 0.713 178.022 177.300 0.014 0.000 1.227 98 P CA -0.012 63.062 63.100 -0.042 0.000 0.781 98 P CB 1.645 33.118 31.700 -0.377 0.000 0.906 99 L N 0.338 121.604 121.223 0.072 0.000 2.270 99 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 99 L C 1.185 178.160 176.870 0.174 0.000 1.104 99 L CA 0.999 55.942 54.840 0.172 0.000 0.804 99 L CB -0.340 41.802 42.059 0.138 0.000 0.937 99 L HN 0.340 nan 8.230 nan 0.000 0.450 100 E N 0.519 120.667 120.200 -0.087 0.000 2.212 100 E HA 0.231 4.580 4.350 -0.000 0.000 0.270 100 E C -0.546 175.564 176.600 -0.817 0.000 0.956 100 E CA -0.923 55.345 56.400 -0.220 0.000 0.825 100 E CB 1.294 30.889 29.700 -0.175 0.000 1.167 100 E HN -0.007 nan 8.360 nan 0.000 0.400 101 R N 2.824 122.754 120.500 -0.950 0.000 2.486 101 R HA -0.010 4.330 4.340 -0.000 0.000 0.304 101 R C -1.881 173.683 176.300 -1.226 0.000 0.913 101 R CA -0.441 54.748 56.100 -1.518 0.000 1.124 101 R CB -0.001 29.927 30.300 -0.620 0.000 0.891 101 R HN 0.261 nan 8.270 nan 0.000 0.410 102 P HA 0.105 nan 4.420 nan 0.000 0.282 102 P C -0.922 175.806 177.300 -0.954 0.000 1.287 102 P CA -0.251 62.022 63.100 -1.379 0.000 0.792 102 P CB 0.634 30.873 31.700 -2.436 0.000 1.163 103 D N -0.499 119.468 120.400 -0.723 0.000 3.068 103 D HA 0.172 4.812 4.640 -0.000 0.000 0.327 103 D C -0.988 175.225 176.300 -0.145 0.000 1.361 103 D CA -0.442 53.343 54.000 -0.359 0.000 0.877 103 D CB -0.348 40.309 40.800 -0.239 0.000 1.088 103 D HN 0.124 nan 8.370 nan 0.000 0.489 104 W N 1.223 122.391 121.300 -0.220 0.000 2.338 104 W HA 0.322 4.981 4.660 -0.001 0.000 0.307 104 W C 0.449 176.904 176.519 -0.108 0.000 1.167 104 W CA -1.095 56.163 57.345 -0.145 0.000 1.208 104 W CB 0.561 29.948 29.460 -0.121 0.000 1.228 104 W HN 0.141 nan 8.180 nan 0.000 0.499 105 D N 3.642 124.117 120.400 0.125 0.000 2.359 105 D HA -0.011 4.629 4.640 -0.000 0.000 0.230 105 D C 0.778 177.082 176.300 0.007 0.000 1.118 105 D CA -0.407 53.571 54.000 -0.036 0.000 0.844 105 D CB 1.019 41.771 40.800 -0.080 0.000 1.059 105 D HN 0.406 nan 8.370 nan 0.000 0.493 106 Y N 1.877 122.223 120.300 0.076 0.000 2.639 106 Y HA -0.040 4.510 4.550 0.000 0.000 0.297 106 Y C 1.810 177.741 175.900 0.052 0.000 1.151 106 Y CA 0.921 59.064 58.100 0.071 0.000 1.335 106 Y CB -1.004 37.505 38.460 0.081 0.000 0.994 106 Y HN 0.246 nan 8.280 nan 0.000 0.548 107 T N -2.093 112.515 114.554 0.091 0.000 3.144 107 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 107 T C 0.558 175.297 174.700 0.064 0.000 1.089 107 T CA 0.220 62.388 62.100 0.113 0.000 0.989 107 T CB -0.895 67.991 68.868 0.031 0.000 0.992 107 T HN 0.459 nan 8.240 nan 0.000 0.540 108 T N -2.378 112.209 114.554 0.054 0.000 2.912 108 T HA 0.444 4.793 4.350 -0.000 0.000 0.288 108 T C 1.090 175.811 174.700 0.035 0.000 1.030 108 T CA -0.486 61.636 62.100 0.036 0.000 1.020 108 T CB 1.673 70.555 68.868 0.023 0.000 1.056 108 T HN -0.071 nan 8.240 nan 0.000 0.480 109 T N 1.424 115.989 114.554 0.017 0.000 2.788 109 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 109 T C 1.614 176.298 174.700 -0.027 0.000 1.044 109 T CA 1.812 63.911 62.100 -0.001 0.000 1.139 109 T CB -0.344 68.520 68.868 -0.008 0.000 0.867 109 T HN 0.766 nan 8.240 nan 0.000 0.454 110 E N 0.757 120.945 120.200 -0.020 0.000 2.077 110 E HA 0.001 4.350 4.350 -0.000 0.000 0.193 110 E C 2.454 179.031 176.600 -0.038 0.000 0.989 110 E CA 1.161 57.538 56.400 -0.038 0.000 0.800 110 E CB -0.724 28.988 29.700 0.021 0.000 0.746 110 E HN 0.519 nan 8.360 nan 0.000 0.452 111 G N 0.531 109.339 108.800 0.012 0.000 2.404 111 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 111 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 111 G C 1.488 176.375 174.900 -0.022 0.000 1.174 111 G CA 0.552 45.661 45.100 0.015 0.000 0.780 111 G HN 0.096 nan 8.290 nan 0.000 0.537 112 R N 0.246 120.761 120.500 0.024 0.000 2.096 112 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 112 R C 2.370 178.643 176.300 -0.045 0.000 1.127 112 R CA 1.250 57.367 56.100 0.029 0.000 0.968 112 R CB -0.263 30.067 30.300 0.050 0.000 0.861 112 R HN 0.237 nan 8.270 nan 0.000 0.440 113 N N 0.006 118.645 118.700 -0.102 0.000 2.188 113 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 113 N C 1.636 176.993 175.510 -0.253 0.000 1.018 113 N CA 1.059 54.015 53.050 -0.157 0.000 0.858 113 N CB -0.377 37.996 38.487 -0.190 0.000 0.989 113 N HN 0.307 nan 8.380 nan 0.000 0.426 114 H N 0.702 119.521 119.070 -0.418 0.000 2.352 114 H HA -0.012 4.543 4.556 -0.001 0.000 0.299 114 H C 2.193 177.093 175.328 -0.713 0.000 1.097 114 H CA 0.788 56.350 56.048 -0.809 0.000 1.311 114 H CB -0.233 28.482 29.762 -1.744 0.000 1.377 114 H HN 0.177 nan 8.280 nan 0.000 0.504 115 L N -0.248 120.805 121.223 -0.284 0.000 2.005 115 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 115 L C 2.647 179.599 176.870 0.137 0.000 1.072 115 L CA 0.691 55.559 54.840 0.046 0.000 0.744 115 L CB -0.305 41.838 42.059 0.140 0.000 0.895 115 L HN 0.047 nan 8.230 nan 0.000 0.433 116 V N 0.142 120.086 119.914 0.050 0.000 2.250 116 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 116 V C 2.403 178.544 176.094 0.077 0.000 1.060 116 V CA 2.255 64.588 62.300 0.055 0.000 1.030 116 V CB -0.559 31.269 31.823 0.007 0.000 0.643 116 V HN 0.390 nan 8.190 nan 0.000 0.445 117 L N -1.050 120.202 121.223 0.049 0.000 2.046 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 117 L C 2.259 179.249 176.870 0.199 0.000 1.077 117 L CA 1.989 56.878 54.840 0.082 0.000 0.747 117 L CB -0.896 41.185 42.059 0.036 0.000 0.896 117 L HN 0.455 nan 8.230 nan 0.000 0.432 118 Y N 0.564 120.974 120.300 0.183 0.000 2.114 118 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 118 Y C 2.657 178.766 175.900 0.348 0.000 1.165 118 Y CA 2.218 60.541 58.100 0.372 0.000 1.148 118 Y CB -0.153 38.574 38.460 0.445 0.000 0.972 118 Y HN 0.176 nan 8.280 nan 0.000 0.504 119 R N -0.344 120.320 120.500 0.274 0.000 2.075 119 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 119 R C 2.280 178.614 176.300 0.057 0.000 1.126 119 R CA 1.669 57.862 56.100 0.156 0.000 0.963 119 R CB -0.516 29.885 30.300 0.167 0.000 0.858 119 R HN 0.496 nan 8.270 nan 0.000 0.435 120 Q N 0.776 120.611 119.800 0.058 0.000 2.077 120 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 120 Q C 2.272 178.259 176.000 -0.022 0.000 0.989 120 Q CA 1.576 57.389 55.803 0.018 0.000 0.853 120 Q CB -0.260 28.491 28.738 0.022 0.000 0.907 120 Q HN 0.343 nan 8.270 nan 0.000 0.418 121 L N 0.193 121.402 121.223 -0.024 0.000 2.056 121 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 121 L C 2.424 179.134 176.870 -0.267 0.000 1.078 121 L CA 0.688 55.447 54.840 -0.135 0.000 0.749 121 L CB -0.411 41.602 42.059 -0.077 0.000 0.901 121 L HN 0.305 nan 8.230 nan 0.000 0.433 122 L N -0.301 120.818 121.223 -0.174 0.000 1.990 122 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 122 L C 2.639 179.440 176.870 -0.115 0.000 1.072 122 L CA 1.521 56.282 54.840 -0.130 0.000 0.755 122 L CB -0.210 41.823 42.059 -0.043 0.000 0.889 122 L HN 0.239 nan 8.230 nan 0.000 0.432 123 L N 0.063 121.246 121.223 -0.067 0.000 2.012 123 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 123 L C 2.599 179.438 176.870 -0.052 0.000 1.073 123 L CA 2.159 56.972 54.840 -0.044 0.000 0.748 123 L CB -0.818 41.228 42.059 -0.022 0.000 0.891 123 L HN 0.280 nan 8.230 nan 0.000 0.431 124 A N -0.639 122.136 122.820 -0.074 0.000 1.940 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 124 A C 2.341 179.870 177.584 -0.092 0.000 1.176 124 A CA 1.667 53.658 52.037 -0.076 0.000 0.631 124 A CB -1.585 17.360 19.000 -0.091 0.000 0.814 124 A HN 0.561 nan 8.150 nan 0.000 0.446 125 G N -0.369 108.341 108.800 -0.150 0.000 2.408 125 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 125 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 125 G C 1.546 176.413 174.900 -0.054 0.000 1.150 125 G CA 1.040 46.050 45.100 -0.149 0.000 0.776 125 G HN 0.441 nan 8.290 nan 0.000 0.542 126 L N -0.288 120.915 121.223 -0.032 0.000 2.023 126 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 126 L C 3.149 180.128 176.870 0.182 0.000 1.073 126 L CA 1.198 56.080 54.840 0.069 0.000 0.745 126 L CB -0.582 41.500 42.059 0.039 0.000 0.900 126 L HN 0.205 nan 8.230 nan 0.000 0.435 127 Q N -0.038 119.810 119.800 0.080 0.000 2.077 127 Q HA -0.230 4.109 4.340 -0.000 0.000 0.206 127 Q C 2.079 178.104 176.000 0.043 0.000 0.989 127 Q CA 1.896 57.731 55.803 0.053 0.000 0.853 127 Q CB -0.252 28.494 28.738 0.014 0.000 0.907 127 Q HN 0.479 nan 8.270 nan 0.000 0.418 128 N N 0.446 119.161 118.700 0.025 0.000 2.084 128 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 128 N C 1.629 177.165 175.510 0.042 0.000 1.030 128 N CA 1.473 54.532 53.050 0.015 0.000 0.849 128 N CB -0.547 37.934 38.487 -0.010 0.000 1.012 128 N HN 0.272 nan 8.380 nan 0.000 0.423 129 A N 0.663 123.537 122.820 0.091 0.000 1.933 129 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 129 A C 2.390 180.057 177.584 0.138 0.000 1.175 129 A CA 1.859 53.982 52.037 0.144 0.000 0.628 129 A CB -1.295 17.836 19.000 0.218 0.000 0.814 129 A HN 0.349 nan 8.150 nan 0.000 0.444 130 G N 0.095 108.972 108.800 0.127 0.000 2.513 130 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 130 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 130 G C 1.183 176.013 174.900 -0.116 0.000 1.160 130 G CA 0.921 45.937 45.100 -0.140 0.000 0.767 130 G HN 0.628 nan 8.290 nan 0.000 0.571 131 R N 0.000 120.471 120.500 -0.048 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 131 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535