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 1yly_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.022 176.000 0.036 0.000 1.003 25 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 25 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 26 T N 1.002 115.580 114.554 0.040 0.000 2.847 26 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 26 T C -0.038 174.690 174.700 0.046 0.000 0.998 26 T CA -0.429 61.705 62.100 0.055 0.000 0.967 26 T CB 1.348 70.253 68.868 0.062 0.000 0.954 26 T HN 0.442 nan 8.240 nan 0.000 0.441 27 S N 2.223 117.953 115.700 0.050 0.000 2.645 27 S HA 0.627 5.097 4.470 -0.000 0.000 0.266 27 S C 1.858 176.476 174.600 0.030 0.000 1.258 27 S CA -0.293 57.929 58.200 0.037 0.000 0.990 27 S CB 0.888 64.110 63.200 0.037 0.000 0.967 27 S HN 0.754 nan 8.310 nan 0.000 0.556 28 A N 1.026 123.858 122.820 0.020 0.000 1.908 28 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 28 A C 2.187 179.772 177.584 0.002 0.000 1.181 28 A CA 1.851 53.894 52.037 0.010 0.000 0.627 28 A CB -1.444 17.561 19.000 0.007 0.000 0.818 28 A HN 0.802 nan 8.150 nan 0.000 0.445 29 V N -0.168 119.750 119.914 0.006 0.000 2.343 29 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 29 V C 2.656 178.738 176.094 -0.019 0.000 1.051 29 V CA 2.356 64.653 62.300 -0.006 0.000 1.036 29 V CB -0.839 30.989 31.823 0.007 0.000 0.654 29 V HN 0.669 nan 8.190 nan 0.000 0.451 30 Q N -0.835 118.978 119.800 0.022 0.000 2.119 30 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 30 Q C 2.359 178.358 176.000 -0.002 0.000 0.972 30 Q CA 1.446 57.282 55.803 0.056 0.000 0.847 30 Q CB -0.163 28.672 28.738 0.161 0.000 0.903 30 Q HN 0.685 nan 8.270 nan 0.000 0.433 31 Q N 0.614 120.420 119.800 0.010 0.000 2.084 31 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 31 Q C 1.869 177.839 176.000 -0.050 0.000 0.978 31 Q CA 1.180 56.983 55.803 -0.000 0.000 0.844 31 Q CB 0.011 28.756 28.738 0.012 0.000 0.898 31 Q HN 0.238 nan 8.270 nan 0.000 0.426 32 K N 0.446 120.807 120.400 -0.065 0.000 2.097 32 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 32 K C 2.025 178.535 176.600 -0.151 0.000 1.050 32 K CA 0.863 57.099 56.287 -0.084 0.000 0.938 32 K CB -0.018 32.443 32.500 -0.065 0.000 0.718 32 K HN 0.126 nan 8.250 nan 0.000 0.442 33 L N 0.254 121.331 121.223 -0.244 0.000 2.093 33 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 33 L C 2.494 179.035 176.870 -0.547 0.000 1.085 33 L CA 1.048 55.628 54.840 -0.433 0.000 0.755 33 L CB -0.511 41.178 42.059 -0.616 0.000 0.904 33 L HN 0.215 nan 8.230 nan 0.000 0.435 34 A N -0.021 122.512 122.820 -0.478 0.000 1.930 34 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 34 A C 2.531 180.083 177.584 -0.054 0.000 1.175 34 A CA 1.549 53.481 52.037 -0.175 0.000 0.627 34 A CB -0.567 18.473 19.000 0.067 0.000 0.815 34 A HN 0.389 nan 8.150 nan 0.000 0.443 35 A N -0.259 122.521 122.820 -0.067 0.000 1.902 35 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 35 A C 2.127 179.689 177.584 -0.037 0.000 1.181 35 A CA 1.689 53.706 52.037 -0.033 0.000 0.623 35 A CB -0.634 18.345 19.000 -0.035 0.000 0.818 35 A HN 0.773 nan 8.150 nan 0.000 0.443 36 L N 0.234 121.412 121.223 -0.076 0.000 2.017 36 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 36 L C 2.266 179.118 176.870 -0.030 0.000 1.073 36 L CA 2.838 57.634 54.840 -0.073 0.000 0.745 36 L CB -0.721 41.269 42.059 -0.115 0.000 0.894 36 L HN 0.604 nan 8.230 nan 0.000 0.432 37 E N -0.429 119.765 120.200 -0.010 0.000 2.085 37 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 37 E C 2.277 178.955 176.600 0.129 0.000 0.994 37 E CA 1.481 57.952 56.400 0.118 0.000 0.801 37 E CB -0.148 29.669 29.700 0.194 0.000 0.743 37 E HN 0.556 nan 8.360 nan 0.000 0.453 38 K N 0.252 120.702 120.400 0.083 0.000 2.063 38 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 38 K C 1.861 178.502 176.600 0.067 0.000 1.048 38 K CA 1.601 57.934 56.287 0.077 0.000 0.928 38 K CB -0.113 32.420 32.500 0.055 0.000 0.713 38 K HN 0.133 nan 8.250 nan 0.000 0.442 39 S N -0.467 115.259 115.700 0.044 0.000 2.660 39 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 39 S C 1.146 175.773 174.600 0.044 0.000 0.948 39 S CA 0.299 58.520 58.200 0.035 0.000 0.948 39 S CB 0.412 63.619 63.200 0.011 0.000 0.779 39 S HN 0.300 nan 8.310 nan 0.000 0.487 40 S N 0.124 115.875 115.700 0.086 0.000 2.511 40 S HA 0.419 4.889 4.470 -0.000 0.000 0.214 40 S C 1.551 176.299 174.600 0.246 0.000 0.997 40 S CA 0.411 58.692 58.200 0.136 0.000 0.908 40 S CB -0.618 62.665 63.200 0.138 0.000 0.803 40 S HN 1.463 nan 8.310 nan 0.000 0.504 41 G N 0.443 109.357 108.800 0.189 0.000 2.305 41 G HA2 0.095 4.055 3.960 -0.000 0.000 0.287 41 G HA3 0.095 4.055 3.960 -0.000 0.000 0.287 41 G C 0.413 175.423 174.900 0.183 0.000 1.036 41 G CA 0.268 45.465 45.100 0.162 0.000 0.887 41 G HN 1.305 nan 8.290 nan 0.000 0.505 42 G N -1.449 107.496 108.800 0.242 0.000 2.815 42 G HA2 0.742 4.702 3.960 -0.000 0.000 0.305 42 G HA3 0.742 4.702 3.960 -0.000 0.000 0.305 42 G C -0.840 174.110 174.900 0.082 0.000 1.277 42 G CA -0.250 44.845 45.100 -0.009 0.000 0.795 42 G HN 0.681 nan 8.290 nan 0.000 0.528 43 R N -0.373 120.088 120.500 -0.065 0.000 2.439 43 R HA 0.637 4.977 4.340 -0.000 0.000 0.310 43 R C -1.704 174.861 176.300 0.441 0.000 0.955 43 R CA -0.611 55.597 56.100 0.179 0.000 0.853 43 R CB 1.482 31.816 30.300 0.057 0.000 1.171 43 R HN 0.438 nan 8.270 nan 0.000 0.449 44 L N 3.354 124.929 121.223 0.587 0.000 2.329 44 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 44 L C -0.767 176.395 176.870 0.488 0.000 1.014 44 L CA -0.071 55.112 54.840 0.572 0.000 0.814 44 L CB 2.090 44.424 42.059 0.459 0.000 1.257 44 L HN 0.735 nan 8.230 nan 0.000 0.424 45 G N 4.216 113.043 108.800 0.045 0.000 2.590 45 G HA2 0.647 4.607 3.960 -0.000 0.000 0.310 45 G HA3 0.647 4.607 3.960 -0.000 0.000 0.310 45 G C -1.897 172.993 174.900 -0.017 0.000 1.347 45 G CA -0.451 44.583 45.100 -0.110 0.000 0.963 45 G HN 0.543 nan 8.290 nan 0.000 0.494 46 V N 0.548 120.535 119.914 0.123 0.000 2.709 46 V HA 0.872 4.992 4.120 -0.000 0.000 0.308 46 V C -0.097 176.058 176.094 0.103 0.000 1.062 46 V CA -0.793 61.573 62.300 0.109 0.000 0.901 46 V CB 1.765 33.662 31.823 0.122 0.000 1.003 46 V HN 1.293 nan 8.190 nan 0.000 0.425 47 A N 4.199 127.068 122.820 0.082 0.000 2.402 47 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 47 A C -1.510 176.104 177.584 0.049 0.000 1.051 47 A CA -0.424 51.654 52.037 0.068 0.000 0.716 47 A CB 1.452 20.492 19.000 0.065 0.000 1.223 47 A HN 0.944 nan 8.150 nan 0.000 0.425 48 L N 3.359 124.606 121.223 0.039 0.000 2.317 48 L HA 0.808 5.147 4.340 -0.000 0.000 0.281 48 L C -1.066 175.811 176.870 0.010 0.000 1.024 48 L CA -0.331 54.521 54.840 0.021 0.000 0.810 48 L CB 1.062 43.135 42.059 0.023 0.000 1.240 48 L HN 0.579 nan 8.230 nan 0.000 0.427 49 I N 4.179 124.744 120.570 -0.008 0.000 2.389 49 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 49 I C -0.918 175.175 176.117 -0.040 0.000 0.999 49 I CA -0.617 60.672 61.300 -0.019 0.000 1.129 49 I CB 1.685 39.672 38.000 -0.022 0.000 1.288 49 I HN 0.536 nan 8.210 nan 0.000 0.444 50 D N 4.594 124.973 120.400 -0.035 0.000 2.347 50 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 50 D C 1.217 177.484 176.300 -0.054 0.000 1.149 50 D CA -0.262 53.708 54.000 -0.051 0.000 0.850 50 D CB 1.390 42.169 40.800 -0.034 0.000 1.061 50 D HN 0.675 nan 8.370 nan 0.000 0.487 51 T N 0.974 115.482 114.554 -0.077 0.000 3.118 51 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 51 T C 1.724 176.396 174.700 -0.047 0.000 1.139 51 T CA 0.594 62.657 62.100 -0.061 0.000 1.085 51 T CB 0.096 68.919 68.868 -0.074 0.000 0.934 51 T HN 0.267 nan 8.240 nan 0.000 0.518 52 A N 3.094 125.883 122.820 -0.051 0.000 1.858 52 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 52 A C 2.026 179.596 177.584 -0.024 0.000 1.190 52 A CA 1.784 53.799 52.037 -0.037 0.000 0.617 52 A CB -0.568 18.407 19.000 -0.040 0.000 0.827 52 A HN 0.740 nan 8.150 nan 0.000 0.443 53 D N -3.391 116.995 120.400 -0.023 0.000 2.469 53 D HA 0.075 4.714 4.640 -0.000 0.000 0.213 53 D C 0.123 176.415 176.300 -0.013 0.000 1.135 53 D CA 0.235 54.226 54.000 -0.015 0.000 0.834 53 D CB -0.421 40.372 40.800 -0.011 0.000 1.009 53 D HN 0.302 nan 8.370 nan 0.000 0.507 54 N N 0.211 118.901 118.700 -0.017 0.000 2.828 54 N HA -0.161 4.578 4.740 -0.000 0.000 0.248 54 N C -0.212 175.293 175.510 -0.009 0.000 1.044 54 N CA 1.457 54.499 53.050 -0.014 0.000 0.851 54 N CB -2.360 36.122 38.487 -0.010 0.000 1.136 54 N HN 0.651 nan 8.380 nan 0.000 0.572 55 T N -1.612 112.938 114.554 -0.008 0.000 2.868 55 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 55 T C 0.293 174.994 174.700 0.001 0.000 1.028 55 T CA -0.276 61.823 62.100 -0.001 0.000 1.059 55 T CB 1.899 70.768 68.868 0.001 0.000 0.991 55 T HN 0.132 nan 8.240 nan 0.000 0.531 56 Q N 0.532 120.337 119.800 0.009 0.000 2.394 56 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 56 Q C -1.049 174.966 176.000 0.025 0.000 1.089 56 Q CA -1.074 54.738 55.803 0.015 0.000 0.812 56 Q CB 2.674 31.422 28.738 0.017 0.000 1.353 56 Q HN 0.562 nan 8.270 nan 0.000 0.438 60 Y N 2.121 122.450 120.300 0.048 0.000 2.331 60 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 60 Y C 0.337 176.295 175.900 0.097 0.000 1.020 60 Y CA -0.775 57.363 58.100 0.063 0.000 1.136 60 Y CB 1.480 39.975 38.460 0.058 0.000 1.157 60 Y HN 0.590 nan 8.280 nan 0.000 0.444 61 R N 2.988 123.223 120.500 -0.440 0.000 3.502 61 R HA -0.234 4.106 4.340 -0.000 0.000 0.266 61 R C 1.150 177.476 176.300 0.042 0.000 1.077 61 R CA 0.783 56.781 56.100 -0.170 0.000 0.718 61 R CB -1.575 28.698 30.300 -0.045 0.000 1.120 61 R HN 1.002 nan 8.270 nan 0.000 0.457 62 G N 0.138 108.948 108.800 0.018 0.000 2.471 62 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 62 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 62 G C 0.768 175.695 174.900 0.045 0.000 1.125 62 G CA 0.774 45.903 45.100 0.048 0.000 0.775 62 G HN 0.358 nan 8.290 nan 0.000 0.548 63 D N 0.137 120.552 120.400 0.026 0.000 2.440 63 D HA 0.117 4.757 4.640 -0.000 0.000 0.216 63 D C 0.363 176.663 176.300 0.000 0.000 1.150 63 D CA -0.020 53.986 54.000 0.011 0.000 0.832 63 D CB 0.620 41.415 40.800 -0.007 0.000 0.992 63 D HN 0.410 nan 8.370 nan 0.000 0.502 64 E N 1.146 121.364 120.200 0.030 0.000 2.313 64 E HA 0.290 4.640 4.350 -0.000 0.000 0.272 64 E C 0.292 176.867 176.600 -0.042 0.000 1.038 64 E CA -0.433 55.937 56.400 -0.049 0.000 0.863 64 E CB 1.686 31.319 29.700 -0.112 0.000 1.060 64 E HN -0.077 nan 8.360 nan 0.000 0.402 65 R N 1.909 122.298 120.500 -0.184 0.000 2.441 65 R HA 0.408 4.747 4.340 -0.000 0.000 0.284 65 R C -0.638 175.434 176.300 -0.380 0.000 1.070 65 R CA -0.050 55.951 56.100 -0.165 0.000 1.047 65 R CB 0.487 30.693 30.300 -0.156 0.000 1.016 65 R HN 0.332 nan 8.270 nan 0.000 0.477 66 F N 1.694 121.527 119.950 -0.196 0.000 2.576 66 F HA 0.360 4.887 4.527 -0.000 0.000 0.313 66 F C -2.053 173.666 175.800 -0.135 0.000 1.078 66 F CA -2.945 54.958 58.000 -0.161 0.000 0.921 66 F CB 1.919 40.802 39.000 -0.194 0.000 1.232 66 F HN 0.333 nan 8.300 nan 0.000 0.459 67 P HA 0.200 nan 4.420 nan 0.000 0.271 67 P C 0.266 177.687 177.300 0.203 0.000 1.226 67 P CA -0.002 63.154 63.100 0.093 0.000 0.765 67 P CB 0.743 32.489 31.700 0.076 0.000 0.835 68 M N 1.239 120.932 119.600 0.155 0.000 2.254 68 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 68 M C 1.079 177.520 176.300 0.235 0.000 1.066 68 M CA 0.924 56.392 55.300 0.281 0.000 1.123 68 M CB -0.642 32.059 32.600 0.167 0.000 1.388 68 M HN 0.417 nan 8.290 nan 0.000 0.425 69 C N -0.805 118.583 119.300 0.148 0.000 0.168 69 C HA -0.284 4.176 4.460 -0.000 0.000 0.017 69 C C 2.164 177.225 174.990 0.118 0.000 0.171 69 C CA 0.778 59.865 59.018 0.116 0.000 0.499 69 C CB -1.781 26.025 27.740 0.110 0.000 3.212 69 C HN 0.561 nan 8.230 nan 0.000 1.118 70 S N 0.923 116.683 115.700 0.101 0.000 2.555 70 S HA -0.087 4.382 4.470 -0.000 0.000 0.230 70 S C 1.666 176.331 174.600 0.108 0.000 0.978 70 S CA 1.548 59.807 58.200 0.099 0.000 0.934 70 S CB -0.477 62.774 63.200 0.085 0.000 0.766 70 S HN 0.981 nan 8.310 nan 0.000 0.533 71 T N 0.747 115.373 114.554 0.120 0.000 2.929 71 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 71 T C 1.880 176.707 174.700 0.211 0.000 1.085 71 T CA 1.324 63.508 62.100 0.139 0.000 1.125 71 T CB -0.618 68.326 68.868 0.128 0.000 0.874 71 T HN 0.480 nan 8.240 nan 0.000 0.494 72 S N 1.590 117.433 115.700 0.239 0.000 2.469 72 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 72 S C 1.870 176.620 174.600 0.251 0.000 0.998 72 S CA 0.557 58.955 58.200 0.331 0.000 0.957 72 S CB -0.509 62.855 63.200 0.273 0.000 0.764 72 S HN 0.643 nan 8.310 nan 0.000 0.514 73 K N 0.839 121.335 120.400 0.161 0.000 2.211 73 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 73 K C 1.902 178.555 176.600 0.089 0.000 1.050 73 K CA 1.062 57.411 56.287 0.103 0.000 0.945 73 K CB -0.423 32.116 32.500 0.066 0.000 0.732 73 K HN 0.284 nan 8.250 nan 0.000 0.451 74 V N 1.320 121.302 119.914 0.113 0.000 2.343 74 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 74 V C 2.278 178.428 176.094 0.094 0.000 1.051 74 V CA 1.678 64.043 62.300 0.108 0.000 1.036 74 V CB -0.340 31.556 31.823 0.122 0.000 0.654 74 V HN 0.332 nan 8.190 nan 0.000 0.451 75 M N 0.711 120.362 119.600 0.085 0.000 2.117 75 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 75 M C 2.037 178.341 176.300 0.006 0.000 1.065 75 M CA 2.100 57.409 55.300 0.015 0.000 1.114 75 M CB -0.740 31.682 32.600 -0.296 0.000 1.361 75 M HN 0.264 nan 8.290 nan 0.000 0.408 76 A N -0.406 122.436 122.820 0.037 0.000 1.873 76 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 76 A C 2.360 179.903 177.584 -0.069 0.000 1.186 76 A CA 1.973 54.007 52.037 -0.005 0.000 0.616 76 A CB -1.429 17.596 19.000 0.042 0.000 0.823 76 A HN 0.609 nan 8.150 nan 0.000 0.442 77 A N -0.127 122.674 122.820 -0.032 0.000 1.902 77 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 77 A C 2.493 180.066 177.584 -0.017 0.000 1.181 77 A CA 2.096 54.121 52.037 -0.022 0.000 0.623 77 A CB -0.997 18.005 19.000 0.003 0.000 0.818 77 A HN 1.065 nan 8.150 nan 0.000 0.443 78 A N -0.207 122.586 122.820 -0.045 0.000 1.933 78 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 78 A C 2.467 179.702 177.584 -0.581 0.000 1.175 78 A CA 1.969 53.937 52.037 -0.116 0.000 0.628 78 A CB -0.908 18.142 19.000 0.082 0.000 0.814 78 A HN 1.036 nan 8.150 nan 0.000 0.444 79 A N -0.595 121.684 122.820 -0.901 0.000 1.933 79 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 79 A C 2.189 179.453 177.584 -0.533 0.000 1.175 79 A CA 1.736 53.014 52.037 -1.265 0.000 0.628 79 A CB -0.780 17.766 19.000 -0.757 0.000 0.814 79 A HN 0.379 nan 8.150 nan 0.000 0.444 80 V N 0.015 119.761 119.914 -0.281 0.000 2.453 80 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 80 V C 2.511 178.556 176.094 -0.082 0.000 1.048 80 V CA 1.654 63.876 62.300 -0.129 0.000 1.049 80 V CB -0.723 31.062 31.823 -0.063 0.000 0.672 80 V HN 0.557 nan 8.190 nan 0.000 0.457 81 L N 0.043 121.228 121.223 -0.064 0.000 2.042 81 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 81 L C 2.622 179.462 176.870 -0.050 0.000 1.076 81 L CA 1.753 56.584 54.840 -0.015 0.000 0.749 81 L CB -0.551 41.521 42.059 0.022 0.000 0.893 81 L HN 0.301 nan 8.230 nan 0.000 0.432 82 K N 0.411 120.738 120.400 -0.121 0.000 2.057 82 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 82 K C 2.058 178.643 176.600 -0.025 0.000 1.049 82 K CA 1.566 57.827 56.287 -0.042 0.000 0.931 82 K CB -0.219 32.276 32.500 -0.008 0.000 0.714 82 K HN 0.277 nan 8.250 nan 0.000 0.440 83 Q N -0.084 119.681 119.800 -0.059 0.000 2.135 83 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 83 Q C 1.943 177.937 176.000 -0.010 0.000 0.981 83 Q CA 1.909 57.697 55.803 -0.025 0.000 0.856 83 Q CB -0.240 28.477 28.738 -0.035 0.000 0.902 83 Q HN 0.557 nan 8.270 nan 0.000 0.425 84 S N 0.132 115.825 115.700 -0.011 0.000 2.515 84 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 84 S C 1.396 175.996 174.600 0.001 0.000 0.987 84 S CA 0.664 58.864 58.200 0.000 0.000 0.936 84 S CB -0.052 63.153 63.200 0.008 0.000 0.766 84 S HN 0.322 nan 8.310 nan 0.000 0.528 85 E N 1.220 121.422 120.200 0.003 0.000 2.265 85 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 85 E C 1.525 178.131 176.600 0.010 0.000 0.996 85 E CA 1.503 57.908 56.400 0.008 0.000 0.832 85 E CB -0.182 29.529 29.700 0.018 0.000 0.756 85 E HN 0.918 nan 8.360 nan 0.000 0.491 86 T N -2.626 111.934 114.554 0.010 0.000 3.044 86 T HA 0.162 4.512 4.350 -0.000 0.000 0.260 86 T C 0.474 175.178 174.700 0.008 0.000 1.019 86 T CA -0.349 61.757 62.100 0.011 0.000 0.921 86 T CB 0.380 69.256 68.868 0.015 0.000 1.053 86 T HN -0.103 nan 8.240 nan 0.000 0.533 87 Q N 0.952 120.755 119.800 0.006 0.000 2.695 87 Q HA 0.350 4.690 4.340 -0.000 0.000 0.246 87 Q C 0.568 176.571 176.000 0.004 0.000 0.961 87 Q CA -0.513 55.293 55.803 0.005 0.000 0.708 87 Q CB 1.809 30.550 28.738 0.005 0.000 1.282 87 Q HN 0.034 nan 8.270 nan 0.000 0.482 88 K N 1.134 121.536 120.400 0.003 0.000 2.281 88 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 88 K C 0.673 177.275 176.600 0.004 0.000 1.046 88 K CA 1.430 57.718 56.287 0.002 0.000 0.938 88 K CB 0.554 33.054 32.500 0.000 0.000 0.737 88 K HN 0.529 nan 8.250 nan 0.000 0.458 89 Q N 0.136 119.939 119.800 0.005 0.000 2.282 89 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 89 Q C 1.640 177.646 176.000 0.010 0.000 0.878 89 Q CA -0.050 55.758 55.803 0.007 0.000 0.944 89 Q CB 0.285 29.026 28.738 0.005 0.000 1.100 89 Q HN 0.168 nan 8.270 nan 0.000 0.509 90 L N 0.572 121.801 121.223 0.010 0.000 2.083 90 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 90 L C 1.827 178.709 176.870 0.019 0.000 1.083 90 L CA 1.588 56.435 54.840 0.011 0.000 0.752 90 L CB -0.407 41.657 42.059 0.008 0.000 0.899 90 L HN 0.170 nan 8.230 nan 0.000 0.433 91 L N -0.405 120.837 121.223 0.033 0.000 2.362 91 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 91 L C 1.390 178.286 176.870 0.042 0.000 1.134 91 L CA 0.472 55.346 54.840 0.057 0.000 0.807 91 L CB -0.575 41.538 42.059 0.090 0.000 0.927 91 L HN 0.370 nan 8.230 nan 0.000 0.447 92 N N -0.229 118.487 118.700 0.026 0.000 2.336 92 N HA -0.037 4.703 4.740 -0.000 0.000 0.189 92 N C 0.552 176.066 175.510 0.006 0.000 1.113 92 N CA 0.165 53.225 53.050 0.017 0.000 0.858 92 N CB 0.166 38.662 38.487 0.015 0.000 0.970 92 N HN 0.387 nan 8.380 nan 0.000 0.471 93 Q N 2.091 121.893 119.800 0.004 0.000 2.286 93 Q HA 0.155 4.495 4.340 -0.000 0.000 0.267 93 Q C -2.478 173.515 176.000 -0.012 0.000 1.028 93 Q CA -1.506 54.295 55.803 -0.003 0.000 0.901 93 Q CB 0.815 29.551 28.738 -0.002 0.000 1.183 93 Q HN -0.006 nan 8.270 nan 0.000 0.392 94 P HA 0.044 nan 4.420 nan 0.000 0.271 94 P C -1.354 175.933 177.300 -0.022 0.000 1.216 94 P CA -0.173 62.914 63.100 -0.021 0.000 0.776 94 P CB 0.936 32.629 31.700 -0.012 0.000 0.881 95 V N 3.185 123.078 119.914 -0.034 0.000 2.487 95 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 95 V C 0.302 176.378 176.094 -0.030 0.000 1.028 95 V CA -0.694 61.587 62.300 -0.032 0.000 0.860 95 V CB 1.460 33.259 31.823 -0.041 0.000 0.991 95 V HN 0.496 nan 8.190 nan 0.000 0.427 96 E N 4.539 124.729 120.200 -0.017 0.000 2.384 96 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 96 E C -0.871 175.723 176.600 -0.010 0.000 1.012 96 E CA -0.199 56.196 56.400 -0.009 0.000 0.901 96 E CB 0.938 30.636 29.700 -0.003 0.000 0.967 96 E HN 0.359 nan 8.360 nan 0.000 0.435 97 I N 3.662 124.232 120.570 -0.001 0.000 2.355 97 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 97 I C 0.195 176.316 176.117 0.008 0.000 0.999 97 I CA -0.476 60.825 61.300 0.003 0.000 1.163 97 I CB 0.917 38.927 38.000 0.017 0.000 1.316 97 I HN 0.325 nan 8.210 nan 0.000 0.454 98 K N 6.732 127.133 120.400 0.003 0.000 2.166 98 K HA 0.458 4.778 4.320 -0.000 0.000 0.245 98 K C -1.808 174.792 176.600 0.001 0.000 0.967 98 K CA -1.541 54.747 56.287 0.002 0.000 0.863 98 K CB 1.488 33.989 32.500 0.001 0.000 1.107 98 K HN 0.087 nan 8.250 nan 0.000 0.436 99 P HA -0.236 nan 4.420 nan 0.000 0.216 99 P C 0.833 178.134 177.300 0.000 0.000 1.153 99 P CA 1.453 64.552 63.100 -0.001 0.000 0.858 99 P CB 0.120 31.819 31.700 -0.001 0.000 0.789 100 A N -0.759 122.062 122.820 0.001 0.000 2.172 100 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 100 A C 1.649 179.235 177.584 0.003 0.000 1.154 100 A CA 1.416 53.455 52.037 0.003 0.000 0.701 100 A CB -0.993 18.009 19.000 0.003 0.000 0.789 100 A HN 0.092 nan 8.150 nan 0.000 0.465 101 D N -0.249 120.151 120.400 0.001 0.000 2.323 101 D HA 0.085 4.725 4.640 -0.000 0.000 0.209 101 D C 0.602 176.902 176.300 -0.000 0.000 0.973 101 D CA 0.227 54.227 54.000 0.000 0.000 0.874 101 D CB -0.093 40.705 40.800 -0.003 0.000 0.930 101 D HN 0.392 nan 8.370 nan 0.000 0.521 102 L N 1.348 122.571 121.223 -0.001 0.000 2.456 102 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 102 L C 1.044 177.919 176.870 0.008 0.000 1.189 102 L CA -0.299 54.540 54.840 -0.002 0.000 0.846 102 L CB 0.862 42.918 42.059 -0.005 0.000 1.111 102 L HN -0.133 nan 8.230 nan 0.000 0.475 103 V N 0.048 119.970 119.914 0.014 0.000 6.149 103 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 103 V C 0.961 177.084 176.094 0.049 0.000 1.601 103 V CA -0.083 62.235 62.300 0.031 0.000 0.658 103 V CB 0.782 32.627 31.823 0.035 0.000 1.462 103 V HN 0.807 nan 8.190 nan 0.000 0.397 104 N N -0.643 118.102 118.700 0.076 0.000 2.376 104 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 104 N C 0.037 175.658 175.510 0.185 0.000 1.024 104 N CA 1.057 54.169 53.050 0.103 0.000 0.893 104 N CB 0.207 38.750 38.487 0.094 0.000 0.980 104 N HN 0.869 nan 8.380 nan 0.000 0.439 105 Y N 1.073 121.384 120.300 0.018 0.000 2.287 105 Y HA 0.303 4.853 4.550 -0.000 0.000 0.325 105 Y C -1.536 174.376 175.900 0.020 0.000 1.139 105 Y CA -1.031 57.082 58.100 0.021 0.000 1.167 105 Y CB 0.753 39.229 38.460 0.028 0.000 1.158 105 Y HN 0.078 nan 8.280 nan 0.000 0.434 106 N N 7.051 125.515 118.700 -0.393 0.000 2.697 106 N HA 0.138 4.878 4.740 -0.000 0.000 0.253 106 N C -2.837 172.461 175.510 -0.353 0.000 1.604 106 N CA -1.272 51.581 53.050 -0.328 0.000 0.772 106 N CB 1.393 39.799 38.487 -0.136 0.000 1.267 106 N HN 0.425 nan 8.380 nan 0.000 0.510 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 1.176 178.324 177.300 -0.254 0.000 1.146 107 P CA 0.746 63.632 63.100 -0.357 0.000 0.808 107 P CB 0.574 32.053 31.700 -0.367 0.000 0.779 108 I N -0.327 120.096 120.570 -0.246 0.000 2.729 108 I HA 0.081 4.251 4.170 -0.000 0.000 0.256 108 I C 2.556 178.665 176.117 -0.013 0.000 1.115 108 I CA 0.659 61.860 61.300 -0.165 0.000 1.446 108 I CB -2.013 35.861 38.000 -0.210 0.000 1.176 108 I HN -0.123 nan 8.210 nan 0.000 0.446 109 A N 1.699 124.492 122.820 -0.045 0.000 2.019 109 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 109 A C 2.122 179.723 177.584 0.028 0.000 1.164 109 A CA 1.675 53.724 52.037 0.019 0.000 0.644 109 A CB -0.805 18.172 19.000 -0.038 0.000 0.805 109 A HN 0.663 nan 8.150 nan 0.000 0.449 110 E N 0.251 120.429 120.200 -0.037 0.000 2.265 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 110 E C 1.492 178.054 176.600 -0.063 0.000 0.996 110 E CA 1.177 57.550 56.400 -0.045 0.000 0.832 110 E CB -0.295 29.368 29.700 -0.062 0.000 0.756 110 E HN 0.573 nan 8.360 nan 0.000 0.491 111 K N 0.070 120.409 120.400 -0.101 0.000 2.362 111 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 111 K C 1.082 177.459 176.600 -0.371 0.000 1.046 111 K CA 0.850 56.986 56.287 -0.251 0.000 0.952 111 K CB 0.014 32.295 32.500 -0.365 0.000 0.753 111 K HN 0.432 nan 8.250 nan 0.000 0.466 112 H N -0.268 118.767 119.070 -0.058 0.000 2.674 112 H HA 0.142 4.698 4.556 -0.000 0.000 0.274 112 H C -0.044 175.261 175.328 -0.038 0.000 1.121 112 H CA -0.264 55.756 56.048 -0.047 0.000 1.132 112 H CB 0.541 30.273 29.762 -0.051 0.000 1.606 112 H HN -0.161 nan 8.280 nan 0.000 0.558 113 V N 2.949 122.885 119.914 0.036 0.000 2.694 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.306 113 V C 0.931 177.032 176.094 0.010 0.000 1.054 113 V CA 0.494 62.805 62.300 0.017 0.000 1.161 113 V CB 0.243 32.064 31.823 -0.003 0.000 0.916 113 V HN 0.671 nan 8.190 nan 0.000 0.490 114 N N 2.454 121.162 118.700 0.012 0.000 2.800 114 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 114 N C 0.256 175.775 175.510 0.015 0.000 1.078 114 N CA 1.315 54.370 53.050 0.008 0.000 0.804 114 N CB -1.051 37.437 38.487 0.000 0.000 1.135 114 N HN 0.941 nan 8.380 nan 0.000 0.565 115 G N -1.273 107.547 108.800 0.033 0.000 3.247 115 G HA2 0.758 4.718 3.960 -0.000 0.000 0.226 115 G HA3 0.758 4.718 3.960 -0.000 0.000 0.226 115 G C -0.442 174.487 174.900 0.048 0.000 1.220 115 G CA 0.469 45.599 45.100 0.049 0.000 0.875 115 G HN 0.342 nan 8.290 nan 0.000 0.606 116 T N -2.589 112.000 114.554 0.057 0.000 2.896 116 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 116 T C -0.617 174.039 174.700 -0.075 0.000 1.108 116 T CA -0.680 61.420 62.100 0.000 0.000 1.004 116 T CB 1.985 70.849 68.868 -0.007 0.000 1.159 116 T HN 0.414 nan 8.240 nan 0.000 0.499 117 M N 2.166 121.673 119.600 -0.154 0.000 2.464 117 M HA 0.458 4.938 4.480 -0.000 0.000 0.308 117 M C 0.285 176.499 176.300 -0.142 0.000 1.127 117 M CA -0.844 54.296 55.300 -0.267 0.000 0.913 117 M CB 2.766 35.146 32.600 -0.366 0.000 1.689 117 M HN 1.004 nan 8.290 nan 0.000 0.445 118 T N -0.892 113.592 114.554 -0.116 0.000 2.828 118 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 118 T C 1.054 175.718 174.700 -0.060 0.000 1.019 118 T CA -0.722 61.342 62.100 -0.059 0.000 1.031 118 T CB 0.768 69.622 68.868 -0.024 0.000 1.001 118 T HN 0.657 nan 8.240 nan 0.000 0.531 119 L N 0.975 122.180 121.223 -0.030 0.000 2.131 119 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 119 L C 3.110 179.972 176.870 -0.015 0.000 1.092 119 L CA 1.445 56.268 54.840 -0.029 0.000 0.759 119 L CB -0.938 41.117 42.059 -0.007 0.000 0.903 119 L HN 0.963 nan 8.230 nan 0.000 0.435 120 A N -0.042 122.808 122.820 0.051 0.000 1.902 120 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 120 A C 2.162 179.742 177.584 -0.008 0.000 1.181 120 A CA 1.614 53.738 52.037 0.145 0.000 0.623 120 A CB -0.388 18.755 19.000 0.239 0.000 0.818 120 A HN 0.436 nan 8.150 nan 0.000 0.443 121 E N -0.236 119.939 120.200 -0.043 0.000 2.110 121 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 121 E C 1.927 178.420 176.600 -0.179 0.000 0.988 121 E CA 1.126 57.462 56.400 -0.107 0.000 0.804 121 E CB -0.288 29.326 29.700 -0.144 0.000 0.745 121 E HN 0.628 nan 8.360 nan 0.000 0.458 122 L N 0.569 121.685 121.223 -0.177 0.000 2.056 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 122 L C 2.533 179.255 176.870 -0.247 0.000 1.078 122 L CA 0.882 55.614 54.840 -0.180 0.000 0.749 122 L CB -0.273 41.705 42.059 -0.135 0.000 0.901 122 L HN 0.042 nan 8.230 nan 0.000 0.433 123 S N -0.049 115.438 115.700 -0.354 0.000 2.356 123 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 123 S C 2.202 176.294 174.600 -0.848 0.000 1.032 123 S CA 1.296 59.121 58.200 -0.626 0.000 1.005 123 S CB -0.380 62.273 63.200 -0.912 0.000 0.867 123 S HN 0.501 nan 8.310 nan 0.000 0.449 124 A N 1.517 123.802 122.820 -0.893 0.000 1.902 124 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 124 A C 2.350 179.791 177.584 -0.238 0.000 1.181 124 A CA 1.716 53.332 52.037 -0.703 0.000 0.623 124 A CB -1.072 17.727 19.000 -0.337 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -0.136 122.593 122.820 -0.151 0.000 1.898 125 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 125 A C 2.517 180.104 177.584 0.004 0.000 1.181 125 A CA 2.040 54.071 52.037 -0.011 0.000 0.620 125 A CB -1.044 17.900 19.000 -0.093 0.000 0.819 125 A HN 1.035 nan 8.150 nan 0.000 0.442 126 A N -0.310 122.456 122.820 -0.091 0.000 1.877 126 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 126 A C 2.199 179.763 177.584 -0.034 0.000 1.186 126 A CA 1.624 53.628 52.037 -0.055 0.000 0.620 126 A CB -0.568 18.379 19.000 -0.088 0.000 0.822 126 A HN 0.469 nan 8.150 nan 0.000 0.443 127 L N -1.468 119.690 121.223 -0.108 0.000 2.095 127 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 127 L C 2.746 179.593 176.870 -0.038 0.000 1.080 127 L CA 1.245 56.047 54.840 -0.064 0.000 0.759 127 L CB -0.437 41.564 42.059 -0.097 0.000 0.914 127 L HN 0.451 nan 8.230 nan 0.000 0.439 128 Q N -1.625 118.139 119.800 -0.061 0.000 2.376 128 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 128 Q C 1.014 176.779 176.000 -0.392 0.000 0.921 128 Q CA 0.838 56.534 55.803 -0.178 0.000 0.911 128 Q CB 0.450 29.078 28.738 -0.184 0.000 1.032 128 Q HN 0.506 nan 8.270 nan 0.000 0.510 129 Y N -1.326 118.982 120.300 0.013 0.000 2.471 129 Y HA 0.236 4.786 4.550 -0.000 0.000 0.249 129 Y C 0.746 176.725 175.900 0.131 0.000 1.116 129 Y CA -0.238 57.897 58.100 0.058 0.000 1.240 129 Y CB 1.190 39.655 38.460 0.007 0.000 1.251 129 Y HN -0.190 nan 8.280 nan 0.000 0.527 130 S N 1.703 117.519 115.700 0.194 0.000 3.682 130 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 130 S C -0.190 174.547 174.600 0.228 0.000 1.034 130 S CA 0.549 58.866 58.200 0.195 0.000 1.084 130 S CB -1.292 62.028 63.200 0.201 0.000 0.903 130 S HN 0.564 nan 8.310 nan 0.000 0.470 131 D N 0.668 121.126 120.400 0.097 0.000 2.417 131 D HA 0.113 4.752 4.640 -0.000 0.000 0.250 131 D C 1.179 177.489 176.300 0.016 0.000 1.166 131 D CA -0.073 53.906 54.000 -0.036 0.000 0.881 131 D CB 0.422 41.166 40.800 -0.094 0.000 1.164 131 D HN 0.363 nan 8.370 nan 0.000 0.467 132 N N 1.975 120.696 118.700 0.034 0.000 2.376 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 132 N C 1.482 177.002 175.510 0.016 0.000 1.024 132 N CA 0.584 53.667 53.050 0.056 0.000 0.893 132 N CB 0.085 38.632 38.487 0.100 0.000 0.980 132 N HN 0.417 nan 8.380 nan 0.000 0.439 133 T N 0.824 115.370 114.554 -0.013 0.000 2.777 133 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 133 T C 1.952 176.634 174.700 -0.030 0.000 1.040 133 T CA 1.260 63.348 62.100 -0.020 0.000 1.141 133 T CB -0.241 68.607 68.868 -0.033 0.000 0.868 133 T HN 0.285 nan 8.240 nan 0.000 0.444 134 A N 1.620 124.412 122.820 -0.047 0.000 1.883 134 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 134 A C 2.255 179.811 177.584 -0.046 0.000 1.186 134 A CA 2.121 54.120 52.037 -0.063 0.000 0.624 134 A CB -0.729 18.220 19.000 -0.084 0.000 0.822 134 A HN 0.447 nan 8.150 nan 0.000 0.444 135 M N 0.531 120.118 119.600 -0.021 0.000 2.108 135 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 135 M C 1.377 177.680 176.300 0.004 0.000 1.066 135 M CA 2.085 57.384 55.300 -0.001 0.000 1.107 135 M CB -0.831 31.786 32.600 0.029 0.000 1.356 135 M HN 0.382 nan 8.290 nan 0.000 0.406 136 N N 0.213 118.916 118.700 0.006 0.000 2.223 136 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 136 N C 1.486 176.995 175.510 -0.002 0.000 1.016 136 N CA 1.055 54.110 53.050 0.009 0.000 0.863 136 N CB -0.308 38.185 38.487 0.010 0.000 0.983 136 N HN 0.349 nan 8.380 nan 0.000 0.429 137 K N 0.857 121.247 120.400 -0.017 0.000 2.103 137 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 137 K C 2.118 178.703 176.600 -0.024 0.000 1.052 137 K CA 0.348 56.621 56.287 -0.024 0.000 0.945 137 K CB -0.518 31.959 32.500 -0.039 0.000 0.722 137 K HN 0.264 nan 8.250 nan 0.000 0.443 138 L N 0.464 121.669 121.223 -0.029 0.000 2.017 138 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 138 L C 2.409 179.273 176.870 -0.010 0.000 1.073 138 L CA 1.128 55.950 54.840 -0.030 0.000 0.745 138 L CB -0.542 41.494 42.059 -0.039 0.000 0.894 138 L HN 0.049 nan 8.230 nan 0.000 0.432 139 I N 0.130 120.705 120.570 0.008 0.000 2.226 139 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 139 I C 2.837 178.965 176.117 0.018 0.000 1.100 139 I CA 1.222 62.537 61.300 0.026 0.000 1.374 139 I CB -0.498 37.526 38.000 0.039 0.000 1.057 139 I HN 0.212 nan 8.210 nan 0.000 0.413 140 A N 0.285 123.111 122.820 0.010 0.000 1.902 140 A HA -0.284 4.035 4.320 -0.000 0.000 0.217 140 A C 2.243 179.829 177.584 0.003 0.000 1.181 140 A CA 1.882 53.924 52.037 0.007 0.000 0.623 140 A CB -0.628 18.374 19.000 0.003 0.000 0.818 140 A HN 0.436 nan 8.150 nan 0.000 0.443 141 Q N 0.048 119.846 119.800 -0.005 0.000 2.234 141 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 141 Q C 1.372 177.369 176.000 -0.005 0.000 0.980 141 Q CA 1.584 57.382 55.803 -0.009 0.000 0.869 141 Q CB -0.541 28.186 28.738 -0.019 0.000 0.912 141 Q HN 0.645 nan 8.270 nan 0.000 0.436 142 L N -1.511 119.712 121.223 -0.000 0.000 2.607 142 L HA 0.343 4.683 4.340 -0.000 0.000 0.228 142 L C 1.083 177.968 176.870 0.025 0.000 1.123 142 L CA 0.312 55.158 54.840 0.009 0.000 0.890 142 L CB 0.074 42.139 42.059 0.010 0.000 1.103 142 L HN 0.425 nan 8.230 nan 0.000 0.468 143 G N -0.270 108.543 108.800 0.022 0.000 2.141 143 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.242 143 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.242 143 G C 0.525 175.444 174.900 0.031 0.000 0.982 143 G CA -0.074 45.041 45.100 0.025 0.000 0.662 143 G HN 0.857 nan 8.290 nan 0.000 0.527 144 G N -1.734 107.087 108.800 0.035 0.000 2.479 144 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 144 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 144 G C -1.158 173.776 174.900 0.057 0.000 1.295 144 G CA 0.153 45.277 45.100 0.040 0.000 0.922 144 G HN 0.446 nan 8.290 nan 0.000 0.582 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 2.066 179.431 177.300 0.109 0.000 1.150 145 P CA 2.409 65.560 63.100 0.084 0.000 0.843 145 P CB -0.104 31.632 31.700 0.059 0.000 0.787 146 G N -0.676 108.174 108.800 0.084 0.000 2.470 146 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 146 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 146 G C 1.719 176.683 174.900 0.107 0.000 1.121 146 G CA 0.813 45.969 45.100 0.092 0.000 0.766 146 G HN 0.375 nan 8.290 nan 0.000 0.553 147 G N 0.374 109.232 108.800 0.096 0.000 2.422 147 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 147 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 147 G C 1.688 176.669 174.900 0.135 0.000 1.140 147 G CA 1.115 46.274 45.100 0.097 0.000 0.775 147 G HN 0.326 nan 8.290 nan 0.000 0.545 148 V N 0.951 120.961 119.914 0.161 0.000 2.323 148 V HA -0.142 3.977 4.120 -0.000 0.000 0.244 148 V C 3.091 179.343 176.094 0.265 0.000 1.041 148 V CA 2.232 64.658 62.300 0.210 0.000 1.025 148 V CB -1.021 30.962 31.823 0.266 0.000 0.656 148 V HN 0.346 nan 8.190 nan 0.000 0.451 149 T N 0.825 115.576 114.554 0.329 0.000 2.720 149 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 149 T C 2.102 176.909 174.700 0.179 0.000 1.037 149 T CA 1.703 64.003 62.100 0.334 0.000 1.144 149 T CB -0.479 68.541 68.868 0.252 0.000 0.864 149 T HN 0.563 nan 8.240 nan 0.000 0.444 150 A N 1.115 124.024 122.820 0.147 0.000 1.940 150 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 150 A C 2.015 179.660 177.584 0.102 0.000 1.176 150 A CA 1.464 53.565 52.037 0.106 0.000 0.631 150 A CB -0.957 18.104 19.000 0.101 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.446 151 F N 1.079 121.026 119.950 -0.004 0.000 2.134 151 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 151 F C 2.471 178.229 175.800 -0.069 0.000 1.097 151 F CA 1.052 59.031 58.000 -0.035 0.000 1.264 151 F CB -0.578 38.393 39.000 -0.049 0.000 1.001 151 F HN 0.246 nan 8.300 nan 0.000 0.479 152 A N 1.132 123.816 122.820 -0.227 0.000 1.917 152 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 152 A C 2.333 179.768 177.584 -0.249 0.000 1.182 152 A CA 1.718 53.541 52.037 -0.356 0.000 0.633 152 A CB -0.669 18.160 19.000 -0.285 0.000 0.819 152 A HN 0.359 nan 8.150 nan 0.000 0.448 153 R N -0.462 119.970 120.500 -0.113 0.000 2.096 153 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 153 R C 2.333 178.562 176.300 -0.119 0.000 1.127 153 R CA 1.369 57.424 56.100 -0.074 0.000 0.968 153 R CB -1.225 29.067 30.300 -0.012 0.000 0.861 153 R HN 0.542 nan 8.270 nan 0.000 0.440 154 A N 1.551 124.274 122.820 -0.162 0.000 2.067 154 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 154 A C 1.936 179.391 177.584 -0.216 0.000 1.158 154 A CA 1.093 53.040 52.037 -0.149 0.000 0.661 154 A CB -0.474 18.468 19.000 -0.096 0.000 0.801 154 A HN 0.449 nan 8.150 nan 0.000 0.452 155 I N -5.470 114.883 120.570 -0.361 0.000 3.891 155 I HA 0.563 4.732 4.170 -0.000 0.000 0.331 155 I C 0.953 176.959 176.117 -0.185 0.000 1.406 155 I CA 0.442 61.561 61.300 -0.301 0.000 1.139 155 I CB 0.043 37.756 38.000 -0.479 0.000 1.056 155 I HN 0.256 nan 8.210 nan 0.000 0.399 156 G N 1.269 109.985 108.800 -0.141 0.000 2.159 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 156 G C -0.238 174.625 174.900 -0.062 0.000 0.986 156 G CA 0.170 45.221 45.100 -0.081 0.000 0.651 156 G HN 0.553 nan 8.290 nan 0.000 0.523 157 D N 0.979 121.331 120.400 -0.081 0.000 2.396 157 D HA 0.398 5.038 4.640 -0.000 0.000 0.225 157 D C 1.187 177.493 176.300 0.009 0.000 1.121 157 D CA -0.336 53.646 54.000 -0.030 0.000 0.853 157 D CB 0.489 41.263 40.800 -0.043 0.000 1.043 157 D HN 0.482 nan 8.370 nan 0.000 0.500 158 E N 1.677 121.889 120.200 0.020 0.000 2.479 158 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 158 E C 0.655 177.284 176.600 0.047 0.000 1.049 158 E CA 0.214 56.630 56.400 0.028 0.000 0.870 158 E CB 0.716 30.423 29.700 0.012 0.000 0.944 158 E HN 0.394 nan 8.360 nan 0.000 0.492 159 T N 0.463 115.061 114.554 0.073 0.000 3.071 159 T HA 0.034 4.384 4.350 -0.000 0.000 0.239 159 T C 0.351 175.109 174.700 0.097 0.000 0.997 159 T CA -0.405 61.733 62.100 0.064 0.000 1.134 159 T CB -0.102 68.796 68.868 0.050 0.000 0.928 159 T HN 0.106 nan 8.240 nan 0.000 0.453 160 F N 5.185 125.134 119.950 -0.002 0.000 2.635 160 F HA 0.123 4.650 4.527 -0.000 0.000 0.379 160 F C 0.604 176.413 175.800 0.015 0.000 1.094 160 F CA -0.227 57.780 58.000 0.013 0.000 1.300 160 F CB 0.397 39.414 39.000 0.029 0.000 1.035 160 F HN 0.079 nan 8.300 nan 0.000 0.581 161 R N 6.043 126.254 120.500 -0.482 0.000 2.548 161 R HA 0.660 5.000 4.340 -0.000 0.000 0.280 161 R C -2.409 173.564 176.300 -0.544 0.000 1.061 161 R CA -1.212 54.702 56.100 -0.311 0.000 0.915 161 R CB 1.355 31.578 30.300 -0.129 0.000 1.210 161 R HN 0.645 nan 8.270 nan 0.000 0.442 162 L N 2.564 123.640 121.223 -0.245 0.000 2.313 162 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 162 L C -0.275 176.585 176.870 -0.016 0.000 1.013 162 L CA 0.120 54.889 54.840 -0.118 0.000 0.816 162 L CB 1.700 43.814 42.059 0.092 0.000 1.236 162 L HN 0.821 nan 8.230 nan 0.000 0.419 163 D N 3.391 123.773 120.400 -0.030 0.000 2.473 163 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 163 D C 0.235 176.538 176.300 0.005 0.000 1.097 163 D CA 0.200 54.194 54.000 -0.010 0.000 0.861 163 D CB 1.114 41.897 40.800 -0.028 0.000 1.114 163 D HN 0.428 nan 8.370 nan 0.000 0.500 164 R N 0.367 120.872 120.500 0.008 0.000 2.855 164 R HA 0.405 4.745 4.340 -0.000 0.000 0.266 164 R C -0.044 176.273 176.300 0.028 0.000 1.034 164 R CA -0.547 55.563 56.100 0.017 0.000 0.944 164 R CB 1.871 32.178 30.300 0.012 0.000 1.219 164 R HN -0.067 nan 8.270 nan 0.000 0.474 165 T N -1.697 112.875 114.554 0.029 0.000 2.852 165 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 165 T C 0.080 174.803 174.700 0.037 0.000 0.993 165 T CA -0.947 61.174 62.100 0.034 0.000 0.933 165 T CB 0.760 69.645 68.868 0.029 0.000 1.187 165 T HN 0.239 nan 8.240 nan 0.000 0.559 166 E N 2.099 122.323 120.200 0.040 0.000 2.331 166 E HA 0.217 4.567 4.350 -0.000 0.000 0.272 166 E C -1.588 175.036 176.600 0.040 0.000 1.036 166 E CA -2.167 54.261 56.400 0.046 0.000 0.864 166 E CB 1.186 30.917 29.700 0.051 0.000 1.035 166 E HN 0.523 nan 8.360 nan 0.000 0.408 167 P HA 0.003 nan 4.420 nan 0.000 0.261 167 P C 0.935 178.262 177.300 0.045 0.000 1.268 167 P CA 0.463 63.594 63.100 0.050 0.000 0.833 167 P CB 0.196 31.927 31.700 0.052 0.000 1.231 168 T N -1.232 113.345 114.554 0.037 0.000 3.007 168 T HA -0.108 4.241 4.350 -0.000 0.000 0.270 168 T C 1.698 176.419 174.700 0.034 0.000 1.107 168 T CA 0.726 62.846 62.100 0.034 0.000 1.118 168 T CB -1.248 67.636 68.868 0.027 0.000 0.889 168 T HN 0.090 nan 8.240 nan 0.000 0.506 169 L N -0.200 121.044 121.223 0.035 0.000 2.549 169 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 169 L C 1.322 178.217 176.870 0.040 0.000 1.158 169 L CA 1.127 55.985 54.840 0.030 0.000 0.842 169 L CB -0.958 41.120 42.059 0.031 0.000 0.952 169 L HN 0.078 nan 8.230 nan 0.000 0.452 170 N N -0.009 118.723 118.700 0.052 0.000 2.268 170 N HA 0.002 4.742 4.740 -0.000 0.000 0.204 170 N C 1.380 176.936 175.510 0.077 0.000 1.124 170 N CA 0.908 53.997 53.050 0.066 0.000 0.838 170 N CB 0.063 38.589 38.487 0.066 0.000 0.994 170 N HN 0.645 nan 8.380 nan 0.000 0.489 171 T N -1.391 113.205 114.554 0.071 0.000 2.833 171 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 171 T C 1.305 176.094 174.700 0.149 0.000 1.054 171 T CA 0.929 63.089 62.100 0.101 0.000 1.135 171 T CB -0.210 68.704 68.868 0.077 0.000 0.869 171 T HN 0.234 nan 8.240 nan 0.000 0.466 172 A N 0.748 123.614 122.820 0.078 0.000 2.822 172 A HA -0.131 4.189 4.320 -0.000 0.000 0.287 172 A C 0.350 177.853 177.584 -0.134 0.000 1.479 172 A CA 0.638 52.699 52.037 0.040 0.000 0.779 172 A CB -2.761 16.317 19.000 0.131 0.000 1.022 172 A HN 0.745 nan 8.150 nan 0.000 0.532 173 I N 0.579 121.039 120.570 -0.183 0.000 2.556 173 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 173 I C -1.662 174.180 176.117 -0.459 0.000 1.114 173 I CA -1.738 59.299 61.300 -0.438 0.000 1.418 173 I CB 0.449 38.347 38.000 -0.170 0.000 1.394 173 I HN 0.121 nan 8.210 nan 0.000 0.552 174 P HA 0.025 nan 4.420 nan 0.000 0.264 174 P C 0.837 177.983 177.300 -0.257 0.000 1.183 174 P CA 0.644 63.509 63.100 -0.392 0.000 0.763 174 P CB 0.596 32.076 31.700 -0.367 0.000 0.807 175 G N 1.861 110.531 108.800 -0.216 0.000 2.234 175 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 175 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 175 G C 0.173 174.990 174.900 -0.139 0.000 0.987 175 G CA 0.073 45.075 45.100 -0.164 0.000 0.625 175 G HN 0.646 nan 8.290 nan 0.000 0.532 176 D N 1.292 121.604 120.400 -0.145 0.000 2.317 176 D HA 0.430 5.070 4.640 -0.000 0.000 0.252 176 D C -0.186 176.049 176.300 -0.108 0.000 1.174 176 D CA -1.640 52.294 54.000 -0.111 0.000 0.866 176 D CB 1.469 42.207 40.800 -0.104 0.000 1.127 176 D HN 0.190 nan 8.370 nan 0.000 0.467 177 P HA 0.007 nan 4.420 nan 0.000 0.236 177 P C 0.119 177.364 177.300 -0.091 0.000 1.177 177 P CA 0.080 63.124 63.100 -0.092 0.000 0.773 177 P CB 0.429 32.083 31.700 -0.077 0.000 0.878 178 R N 1.831 122.285 120.500 -0.078 0.000 2.570 178 R HA 0.014 4.353 4.340 -0.000 0.000 0.277 178 R C 0.233 176.478 176.300 -0.091 0.000 1.039 178 R CA 0.274 56.329 56.100 -0.074 0.000 1.065 178 R CB -0.398 29.872 30.300 -0.050 0.000 0.964 178 R HN 0.139 nan 8.270 nan 0.000 0.428 179 D N 0.430 120.755 120.400 -0.125 0.000 2.723 179 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 179 D C -0.192 176.013 176.300 -0.158 0.000 1.138 179 D CA 1.701 55.608 54.000 -0.155 0.000 0.676 179 D CB -1.070 39.686 40.800 -0.074 0.000 1.069 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -3.822 110.615 114.554 -0.195 0.000 2.930 180 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 180 T C 0.054 174.633 174.700 -0.201 0.000 1.052 180 T CA -0.463 61.543 62.100 -0.156 0.000 1.017 180 T CB 3.536 72.331 68.868 -0.121 0.000 1.137 180 T HN 0.048 nan 8.240 nan 0.000 0.511 181 T N -0.051 114.415 114.554 -0.146 0.000 2.671 181 T HA 0.715 5.065 4.350 -0.000 0.000 0.300 181 T C -0.950 173.689 174.700 -0.101 0.000 1.238 181 T CA -0.236 61.807 62.100 -0.096 0.000 1.020 181 T CB 1.348 70.213 68.868 -0.005 0.000 1.503 181 T HN 1.214 nan 8.240 nan 0.000 0.497 182 T N 0.211 114.732 114.554 -0.055 0.000 2.945 182 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 182 T C -2.134 172.518 174.700 -0.079 0.000 1.025 182 T CA -1.749 60.333 62.100 -0.030 0.000 1.039 182 T CB 1.316 70.191 68.868 0.013 0.000 1.068 182 T HN 0.265 nan 8.240 nan 0.000 0.497 183 P HA -0.101 nan 4.420 nan 0.000 0.215 183 P C 1.699 179.025 177.300 0.044 0.000 1.153 183 P CA 0.888 63.981 63.100 -0.011 0.000 0.853 183 P CB 0.065 31.771 31.700 0.010 0.000 0.788 184 R N -0.096 120.426 120.500 0.036 0.000 2.083 184 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 184 R C 2.080 178.403 176.300 0.038 0.000 1.137 184 R CA 2.015 58.137 56.100 0.036 0.000 0.951 184 R CB -0.948 29.368 30.300 0.027 0.000 0.851 184 R HN 0.080 nan 8.270 nan 0.000 0.434 185 A N 0.571 123.414 122.820 0.038 0.000 1.898 185 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 185 A C 2.070 179.696 177.584 0.070 0.000 1.181 185 A CA 1.530 53.596 52.037 0.048 0.000 0.620 185 A CB -0.430 18.604 19.000 0.056 0.000 0.819 185 A HN 0.423 nan 8.150 nan 0.000 0.442 186 M N -0.063 119.593 119.600 0.093 0.000 2.254 186 M HA 0.096 4.576 4.480 -0.000 0.000 0.265 186 M C 2.098 178.464 176.300 0.110 0.000 1.066 186 M CA 1.378 56.762 55.300 0.140 0.000 1.123 186 M CB -0.533 32.202 32.600 0.225 0.000 1.388 186 M HN 0.374 nan 8.290 nan 0.000 0.425 187 A N -0.392 122.482 122.820 0.090 0.000 1.902 187 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 187 A C 2.058 179.662 177.584 0.034 0.000 1.181 187 A CA 1.507 53.579 52.037 0.058 0.000 0.623 187 A CB -0.681 18.348 19.000 0.048 0.000 0.818 187 A HN 0.581 nan 8.150 nan 0.000 0.443 188 Q N -0.566 119.252 119.800 0.030 0.000 2.050 188 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 188 Q C 2.218 178.225 176.000 0.011 0.000 0.980 188 Q CA 2.067 57.879 55.803 0.015 0.000 0.840 188 Q CB -1.022 27.723 28.738 0.012 0.000 0.898 188 Q HN 0.644 nan 8.270 nan 0.000 0.424 189 T N 1.998 116.563 114.554 0.018 0.000 2.746 189 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 189 T C 1.893 176.605 174.700 0.020 0.000 1.039 189 T CA 0.942 63.044 62.100 0.003 0.000 1.142 189 T CB -0.298 68.568 68.868 -0.003 0.000 0.866 189 T HN 0.088 nan 8.240 nan 0.000 0.444 190 L N 1.357 122.603 121.223 0.039 0.000 2.083 190 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 190 L C 2.479 179.360 176.870 0.018 0.000 1.083 190 L CA 1.678 56.543 54.840 0.041 0.000 0.752 190 L CB -0.525 41.563 42.059 0.047 0.000 0.899 190 L HN 0.091 nan 8.230 nan 0.000 0.433 191 R N -1.254 119.248 120.500 0.003 0.000 2.073 191 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 191 R C 2.198 178.502 176.300 0.007 0.000 1.134 191 R CA 1.564 57.657 56.100 -0.011 0.000 0.952 191 R CB -0.168 30.122 30.300 -0.016 0.000 0.850 191 R HN 0.423 nan 8.270 nan 0.000 0.433 192 Q N 0.505 120.313 119.800 0.013 0.000 2.124 192 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 192 Q C 2.249 178.266 176.000 0.029 0.000 0.977 192 Q CA 1.280 57.096 55.803 0.023 0.000 0.850 192 Q CB -0.152 28.590 28.738 0.005 0.000 0.901 192 Q HN 0.439 nan 8.270 nan 0.000 0.429 193 L N 0.125 121.371 121.223 0.037 0.000 2.072 193 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 193 L C 2.387 179.286 176.870 0.048 0.000 1.079 193 L CA 1.727 56.605 54.840 0.062 0.000 0.752 193 L CB -0.492 41.623 42.059 0.094 0.000 0.906 193 L HN 0.311 nan 8.230 nan 0.000 0.436 194 T N -4.075 110.506 114.554 0.045 0.000 3.023 194 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 194 T C 1.526 176.260 174.700 0.056 0.000 1.050 194 T CA 0.155 62.292 62.100 0.062 0.000 1.088 194 T CB 0.167 69.084 68.868 0.081 0.000 0.946 194 T HN 0.176 nan 8.240 nan 0.000 0.480 195 L N -0.097 121.141 121.223 0.024 0.000 2.717 195 L HA 0.509 4.848 4.340 -0.000 0.000 0.239 195 L C 1.721 178.603 176.870 0.020 0.000 1.086 195 L CA -0.067 54.789 54.840 0.027 0.000 0.897 195 L CB 0.147 42.208 42.059 0.003 0.000 1.214 195 L HN 0.390 nan 8.230 nan 0.000 0.508 196 G N -1.436 107.380 108.800 0.026 0.000 2.782 196 G HA2 0.197 4.157 3.960 -0.000 0.000 0.201 196 G HA3 0.197 4.157 3.960 -0.000 0.000 0.201 196 G C -0.540 174.345 174.900 -0.025 0.000 1.374 196 G CA -0.209 44.965 45.100 0.124 0.000 1.039 196 G HN 0.195 nan 8.290 nan 0.000 0.576 197 H N -0.667 118.411 119.070 0.014 0.000 2.510 197 H HA 0.459 5.015 4.556 -0.000 0.000 0.266 197 H C 1.770 177.111 175.328 0.021 0.000 1.146 197 H CA 0.157 56.216 56.048 0.018 0.000 0.993 197 H CB 0.785 30.554 29.762 0.011 0.000 1.727 197 H HN 0.427 nan 8.280 nan 0.000 0.590 198 A N 0.243 123.111 122.820 0.080 0.000 1.972 198 A HA -0.005 4.314 4.320 -0.000 0.000 0.219 198 A C 0.774 178.418 177.584 0.100 0.000 1.169 198 A CA 0.980 53.055 52.037 0.064 0.000 0.635 198 A CB -0.080 18.941 19.000 0.035 0.000 0.810 198 A HN 0.295 nan 8.150 nan 0.000 0.446 199 L N -1.809 119.458 121.223 0.073 0.000 2.322 199 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 199 L C 0.977 177.856 176.870 0.014 0.000 1.012 199 L CA -0.934 53.944 54.840 0.065 0.000 0.815 199 L CB 1.407 43.497 42.059 0.053 0.000 1.295 199 L HN 0.250 nan 8.230 nan 0.000 0.438 200 G N -0.287 108.523 108.800 0.016 0.000 2.614 200 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.239 200 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.239 200 G C 0.618 175.491 174.900 -0.044 0.000 1.240 200 G CA -0.127 44.971 45.100 -0.004 0.000 0.842 200 G HN 0.898 nan 8.290 nan 0.000 0.584 201 E N 0.083 120.254 120.200 -0.049 0.000 2.070 201 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 201 E C 2.340 178.897 176.600 -0.071 0.000 1.004 201 E CA 1.853 58.211 56.400 -0.071 0.000 0.805 201 E CB -0.114 29.561 29.700 -0.042 0.000 0.744 201 E HN 0.514 nan 8.360 nan 0.000 0.451 202 T N 0.508 115.025 114.554 -0.061 0.000 2.821 202 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 202 T C 1.732 176.368 174.700 -0.107 0.000 1.046 202 T CA 1.390 63.443 62.100 -0.079 0.000 1.139 202 T CB -0.111 68.719 68.868 -0.064 0.000 0.871 202 T HN 0.167 nan 8.240 nan 0.000 0.454 203 Q N 0.693 120.441 119.800 -0.086 0.000 2.083 203 Q HA 0.096 4.435 4.340 -0.000 0.000 0.198 203 Q C 2.320 178.261 176.000 -0.099 0.000 0.969 203 Q CA 1.028 56.773 55.803 -0.096 0.000 0.838 203 Q CB -0.250 28.462 28.738 -0.044 0.000 0.900 203 Q HN 0.388 nan 8.270 nan 0.000 0.436 204 R N 0.234 120.691 120.500 -0.072 0.000 2.083 204 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 204 R C 2.013 178.268 176.300 -0.074 0.000 1.137 204 R CA 1.498 57.564 56.100 -0.057 0.000 0.951 204 R CB -0.361 29.893 30.300 -0.076 0.000 0.851 204 R HN 0.293 nan 8.270 nan 0.000 0.434 205 A N 0.510 123.268 122.820 -0.103 0.000 1.902 205 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 205 A C 2.072 179.536 177.584 -0.200 0.000 1.181 205 A CA 1.667 53.631 52.037 -0.122 0.000 0.623 205 A CB -0.598 18.331 19.000 -0.119 0.000 0.818 205 A HN 0.485 nan 8.150 nan 0.000 0.443 206 Q N -0.558 119.066 119.800 -0.294 0.000 2.084 206 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 206 Q C 1.845 177.473 176.000 -0.621 0.000 0.978 206 Q CA 1.810 57.266 55.803 -0.578 0.000 0.844 206 Q CB -0.528 27.788 28.738 -0.703 0.000 0.898 206 Q HN 0.516 nan 8.270 nan 0.000 0.426 207 L N -0.640 120.418 121.223 -0.274 0.000 2.046 207 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 207 L C 2.095 179.013 176.870 0.079 0.000 1.077 207 L CA 1.490 56.343 54.840 0.022 0.000 0.747 207 L CB -0.697 41.422 42.059 0.099 0.000 0.896 207 L HN 0.156 nan 8.230 nan 0.000 0.432 208 V N -0.660 119.271 119.914 0.028 0.000 2.343 208 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 208 V C 2.491 178.609 176.094 0.040 0.000 1.051 208 V CA 2.227 64.581 62.300 0.090 0.000 1.036 208 V CB -0.995 30.884 31.823 0.094 0.000 0.654 208 V HN 0.550 nan 8.190 nan 0.000 0.451 209 T N -1.207 113.304 114.554 -0.072 0.000 2.684 209 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 209 T C 1.573 176.311 174.700 0.062 0.000 1.036 209 T CA 1.788 63.842 62.100 -0.077 0.000 1.148 209 T CB -0.331 68.418 68.868 -0.199 0.000 0.863 209 T HN 0.506 nan 8.240 nan 0.000 0.436 210 W N 1.319 122.630 121.300 0.019 0.000 2.355 210 W HA 0.076 4.736 4.660 -0.000 0.000 0.309 210 W C 2.160 178.694 176.519 0.026 0.000 1.206 210 W CA 0.298 57.657 57.345 0.023 0.000 1.284 210 W CB -1.368 28.108 29.460 0.026 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.114 121.505 121.223 0.280 0.000 2.083 211 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 211 L C 2.313 179.272 176.870 0.148 0.000 1.083 211 L CA 1.409 56.363 54.840 0.190 0.000 0.752 211 L CB -0.829 41.343 42.059 0.188 0.000 0.899 211 L HN -0.097 nan 8.230 nan 0.000 0.433 212 K N -0.121 120.362 120.400 0.139 0.000 2.283 212 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 212 K C 1.739 178.380 176.600 0.068 0.000 1.048 212 K CA 0.977 57.323 56.287 0.097 0.000 0.948 212 K CB -0.201 32.319 32.500 0.033 0.000 0.742 212 K HN 0.360 nan 8.250 nan 0.000 0.458 213 G N 0.842 109.692 108.800 0.083 0.000 3.233 213 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.227 213 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.227 213 G C 0.055 174.957 174.900 0.004 0.000 1.175 213 G CA -0.437 44.697 45.100 0.057 0.000 0.781 213 G HN 0.155 nan 8.290 nan 0.000 0.542 214 N N 0.997 119.701 118.700 0.006 0.000 2.356 214 N HA 0.023 4.763 4.740 -0.000 0.000 0.252 214 N C 1.726 177.172 175.510 -0.107 0.000 1.241 214 N CA 1.021 54.036 53.050 -0.059 0.000 0.861 214 N CB 1.077 39.557 38.487 -0.010 0.000 1.075 214 N HN 0.058 nan 8.380 nan 0.000 0.461 215 T N -1.925 112.499 114.554 -0.217 0.000 3.044 215 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 215 T C 1.277 175.915 174.700 -0.103 0.000 1.081 215 T CA 0.822 62.806 62.100 -0.192 0.000 1.040 215 T CB -0.448 68.213 68.868 -0.345 0.000 0.962 215 T HN 0.564 nan 8.240 nan 0.000 0.506 216 T N -2.130 112.376 114.554 -0.081 0.000 3.069 216 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 216 T C 1.744 176.429 174.700 -0.025 0.000 1.053 216 T CA 0.279 62.357 62.100 -0.037 0.000 0.964 216 T CB 0.070 68.927 68.868 -0.019 0.000 1.005 216 T HN 0.368 nan 8.240 nan 0.000 0.532 217 G N 0.251 109.038 108.800 -0.022 0.000 3.159 217 G HA2 0.476 4.436 3.960 -0.000 0.000 0.232 217 G HA3 0.476 4.436 3.960 -0.000 0.000 0.232 217 G C 1.410 176.302 174.900 -0.013 0.000 1.116 217 G CA 0.228 45.319 45.100 -0.014 0.000 0.767 217 G HN 0.569 nan 8.290 nan 0.000 0.547 218 A N 0.620 123.433 122.820 -0.013 0.000 2.172 218 A HA 0.453 4.773 4.320 -0.000 0.000 0.216 218 A C 2.311 179.881 177.584 -0.022 0.000 1.154 218 A CA 1.640 53.669 52.037 -0.013 0.000 0.701 218 A CB -0.108 18.886 19.000 -0.011 0.000 0.789 218 A HN 0.598 nan 8.150 nan 0.000 0.465 219 A N -1.286 121.519 122.820 -0.026 0.000 2.308 219 A HA 0.463 4.783 4.320 -0.000 0.000 0.217 219 A C 1.604 179.163 177.584 -0.042 0.000 1.216 219 A CA 0.833 52.849 52.037 -0.033 0.000 0.864 219 A CB -0.016 18.966 19.000 -0.030 0.000 0.902 219 A HN 0.376 nan 8.150 nan 0.000 0.499 220 S N -0.693 114.982 115.700 -0.040 0.000 4.213 220 S HA 0.330 4.800 4.470 -0.000 0.000 0.198 220 S C 1.466 176.034 174.600 -0.052 0.000 0.970 220 S CA -0.036 58.134 58.200 -0.050 0.000 1.707 220 S CB -0.453 62.718 63.200 -0.047 0.000 0.685 220 S HN 0.288 nan 8.310 nan 0.000 0.736 221 I N 1.678 122.220 120.570 -0.047 0.000 2.194 221 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 221 I C 2.520 178.620 176.117 -0.029 0.000 1.093 221 I CA 1.442 62.719 61.300 -0.038 0.000 1.355 221 I CB -0.278 37.708 38.000 -0.025 0.000 1.046 221 I HN 0.312 nan 8.210 nan 0.000 0.413 222 R N 0.405 120.897 120.500 -0.014 0.000 2.189 222 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 222 R C 2.275 178.548 176.300 -0.044 0.000 1.092 222 R CA 1.028 57.124 56.100 -0.007 0.000 0.989 222 R CB -0.328 29.985 30.300 0.022 0.000 0.876 222 R HN 0.357 nan 8.270 nan 0.000 0.457 223 A N 0.411 123.201 122.820 -0.051 0.000 2.067 223 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 223 A C 2.080 179.610 177.584 -0.090 0.000 1.158 223 A CA 1.431 53.429 52.037 -0.065 0.000 0.661 223 A CB -0.418 18.547 19.000 -0.058 0.000 0.801 223 A HN 0.429 nan 8.150 nan 0.000 0.452 224 G N -1.142 107.602 108.800 -0.094 0.000 2.939 224 G HA2 0.396 4.356 3.960 -0.000 0.000 0.210 224 G HA3 0.396 4.356 3.960 -0.000 0.000 0.210 224 G C 0.425 175.225 174.900 -0.167 0.000 1.160 224 G CA -0.083 44.949 45.100 -0.113 0.000 0.770 224 G HN 0.366 nan 8.290 nan 0.000 0.543 225 L N 0.039 121.140 121.223 -0.204 0.000 2.322 225 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 225 L C -2.411 174.186 176.870 -0.454 0.000 1.012 225 L CA -2.524 52.078 54.840 -0.397 0.000 0.815 225 L CB 2.056 43.953 42.059 -0.270 0.000 1.295 225 L HN -0.238 nan 8.230 nan 0.000 0.438 226 P HA 0.004 nan 4.420 nan 0.000 0.262 226 P C 0.369 177.484 177.300 -0.308 0.000 1.182 226 P CA 0.183 62.964 63.100 -0.531 0.000 0.761 226 P CB 0.463 31.712 31.700 -0.751 0.000 0.795 227 T N 0.334 114.798 114.554 -0.151 0.000 2.977 227 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 227 T C 1.704 176.413 174.700 0.015 0.000 1.105 227 T CA 1.749 63.818 62.100 -0.052 0.000 1.116 227 T CB -0.437 68.409 68.868 -0.036 0.000 0.878 227 T HN 0.556 nan 8.240 nan 0.000 0.509 228 S N -0.563 115.150 115.700 0.022 0.000 2.406 228 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 228 S C 0.506 175.272 174.600 0.277 0.000 1.020 228 S CA -0.236 58.037 58.200 0.121 0.000 0.965 228 S CB -0.514 62.756 63.200 0.117 0.000 0.798 228 S HN 0.419 nan 8.310 nan 0.000 0.488 229 W N 3.133 124.458 121.300 0.042 0.000 2.257 229 W HA 0.353 5.013 4.660 -0.000 0.000 0.337 229 W C 0.535 177.109 176.519 0.091 0.000 1.321 229 W CA -0.939 56.449 57.345 0.071 0.000 1.267 229 W CB -0.891 28.610 29.460 0.068 0.000 1.187 229 W HN -0.017 nan 8.180 nan 0.000 0.565 230 T N 2.730 117.478 114.554 0.324 0.000 2.869 230 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 230 T C 0.029 174.977 174.700 0.414 0.000 0.987 230 T CA 0.032 62.287 62.100 0.259 0.000 1.109 230 T CB 0.894 69.830 68.868 0.113 0.000 0.932 230 T HN 0.514 nan 8.240 nan 0.000 0.518 231 A N 1.870 124.903 122.820 0.354 0.000 2.610 231 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 231 A C -0.390 177.388 177.584 0.323 0.000 1.086 231 A CA -0.652 51.630 52.037 0.407 0.000 0.677 231 A CB 1.528 20.683 19.000 0.258 0.000 1.278 231 A HN 1.024 nan 8.150 nan 0.000 0.414 232 G N 0.063 109.066 108.800 0.338 0.000 2.519 232 G HA2 0.729 4.689 3.960 -0.000 0.000 0.307 232 G HA3 0.729 4.689 3.960 -0.000 0.000 0.307 232 G C -1.516 173.469 174.900 0.141 0.000 1.266 232 G CA 0.082 45.315 45.100 0.221 0.000 0.970 232 G HN 1.121 nan 8.290 nan 0.000 0.481 233 D N -0.627 119.832 120.400 0.099 0.000 2.622 233 D HA 0.501 5.140 4.640 -0.000 0.000 0.255 233 D C -1.482 174.847 176.300 0.048 0.000 1.246 233 D CA -0.808 53.228 54.000 0.060 0.000 0.795 233 D CB 2.543 43.364 40.800 0.035 0.000 1.369 233 D HN 0.341 nan 8.370 nan 0.000 0.425 234 K N 0.681 121.100 120.400 0.032 0.000 2.507 234 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 234 K C -0.671 175.927 176.600 -0.003 0.000 0.943 234 K CA -0.318 55.984 56.287 0.026 0.000 0.808 234 K CB 1.472 34.002 32.500 0.051 0.000 1.142 234 K HN 0.581 nan 8.250 nan 0.000 0.426 235 T N -0.011 114.540 114.554 -0.006 0.000 2.847 235 T HA 0.798 5.148 4.350 -0.000 0.000 0.279 235 T C 0.389 175.084 174.700 -0.007 0.000 0.984 235 T CA -0.641 61.444 62.100 -0.024 0.000 0.988 235 T CB 1.505 70.361 68.868 -0.019 0.000 1.040 235 T HN 0.563 nan 8.240 nan 0.000 0.528 236 G N -0.060 108.730 108.800 -0.016 0.000 2.667 236 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 236 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 236 G C -1.014 173.902 174.900 0.028 0.000 1.377 236 G CA -0.806 44.307 45.100 0.021 0.000 0.964 236 G HN 1.179 nan 8.290 nan 0.000 0.493 237 S N -0.336 115.388 115.700 0.039 0.000 2.546 237 S HA 0.952 5.422 4.470 -0.000 0.000 0.274 237 S C -0.133 174.499 174.600 0.053 0.000 1.121 237 S CA -0.202 58.021 58.200 0.040 0.000 0.887 237 S CB 2.170 65.372 63.200 0.003 0.000 1.094 237 S HN 1.986 nan 8.310 nan 0.000 0.474 241 Y N 0.582 120.879 120.300 -0.004 0.000 4.079 241 Y HA -0.126 4.424 4.550 -0.000 0.000 0.223 241 Y C 1.277 177.165 175.900 -0.021 0.000 1.155 241 Y CA 1.399 59.487 58.100 -0.020 0.000 1.805 241 Y CB -1.684 36.756 38.460 -0.034 0.000 1.571 241 Y HN 0.819 nan 8.280 nan 0.000 0.654 242 G N -0.052 108.782 108.800 0.057 0.000 2.258 242 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.274 242 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.274 242 G C 0.200 175.167 174.900 0.112 0.000 1.021 242 G CA 0.524 45.669 45.100 0.074 0.000 0.798 242 G HN 0.550 nan 8.290 nan 0.000 0.507 243 T N 1.281 115.906 114.554 0.119 0.000 2.834 243 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 243 T C 0.436 175.225 174.700 0.149 0.000 0.966 243 T CA 0.988 63.171 62.100 0.139 0.000 1.141 243 T CB 0.967 69.925 68.868 0.150 0.000 0.905 243 T HN 0.319 nan 8.240 nan 0.000 0.535 244 T N 5.446 120.120 114.554 0.200 0.000 2.965 244 T HA 0.448 4.798 4.350 -0.000 0.000 0.306 244 T C -0.519 174.241 174.700 0.100 0.000 0.991 244 T CA -0.968 61.226 62.100 0.157 0.000 1.001 244 T CB 0.711 69.704 68.868 0.208 0.000 0.984 244 T HN 0.427 nan 8.240 nan 0.000 0.446 245 N N 1.986 120.677 118.700 -0.016 0.000 2.321 245 N HA 0.745 5.485 4.740 -0.000 0.000 0.290 245 N C -1.527 173.853 175.510 -0.217 0.000 1.212 245 N CA -0.676 52.251 53.050 -0.204 0.000 0.767 245 N CB 2.393 40.703 38.487 -0.295 0.000 1.494 245 N HN 0.580 nan 8.380 nan 0.000 0.479 246 D N 0.234 120.433 120.400 -0.336 0.000 2.803 246 D HA 0.466 5.106 4.640 -0.000 0.000 0.218 246 D C -1.259 174.898 176.300 -0.238 0.000 1.245 246 D CA -0.478 53.395 54.000 -0.210 0.000 0.821 246 D CB 1.529 42.256 40.800 -0.121 0.000 1.626 246 D HN 0.490 nan 8.370 nan 0.000 0.487 247 I N -0.280 120.216 120.570 -0.123 0.000 2.498 247 I HA 0.976 5.146 4.170 -0.000 0.000 0.290 247 I C -1.254 174.857 176.117 -0.009 0.000 1.032 247 I CA -0.823 60.445 61.300 -0.053 0.000 1.073 247 I CB 1.989 39.994 38.000 0.009 0.000 1.251 247 I HN 0.412 nan 8.210 nan 0.000 0.426 248 A N 5.266 128.083 122.820 -0.005 0.000 2.515 248 A HA 0.830 5.149 4.320 -0.000 0.000 0.298 248 A C -1.275 176.287 177.584 -0.037 0.000 1.059 248 A CA -0.645 51.394 52.037 0.003 0.000 0.698 248 A CB 2.072 21.079 19.000 0.012 0.000 1.289 248 A HN 0.583 nan 8.150 nan 0.000 0.404 249 V N 2.089 121.967 119.914 -0.060 0.000 2.459 249 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 249 V C -0.535 175.352 176.094 -0.344 0.000 1.029 249 V CA -0.195 61.946 62.300 -0.265 0.000 0.874 249 V CB 1.198 32.822 31.823 -0.332 0.000 0.985 249 V HN 0.694 nan 8.190 nan 0.000 0.438 250 I N 3.507 123.784 120.570 -0.488 0.000 2.498 250 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 250 I C -0.904 174.966 176.117 -0.412 0.000 1.032 250 I CA -0.284 60.891 61.300 -0.208 0.000 1.073 250 I CB 2.235 40.228 38.000 -0.013 0.000 1.251 250 I HN 0.552 nan 8.210 nan 0.000 0.426 251 W N 7.260 128.525 121.300 -0.059 0.000 2.347 251 W HA 0.341 5.001 4.660 0.000 0.000 0.321 251 W C -2.587 173.733 176.519 -0.332 0.000 0.971 251 W CA -1.542 55.711 57.345 -0.153 0.000 1.508 251 W CB 1.194 30.601 29.460 -0.090 0.000 1.299 251 W HN 0.166 nan 8.180 nan 0.000 0.399 255 G N 2.890 111.633 108.800 -0.095 0.000 2.184 255 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 255 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 255 G C -0.207 174.645 174.900 -0.081 0.000 0.975 255 G CA 0.762 45.826 45.100 -0.061 0.000 0.642 255 G HN 0.893 nan 8.290 nan 0.000 0.536 256 R N -1.293 119.128 120.500 -0.132 0.000 2.795 256 R HA 0.837 5.177 4.340 -0.000 0.000 0.268 256 R C 0.235 176.468 176.300 -0.111 0.000 1.041 256 R CA -0.440 55.592 56.100 -0.114 0.000 0.927 256 R CB 0.472 30.691 30.300 -0.134 0.000 1.235 256 R HN 1.081 nan 8.270 nan 0.000 0.463 257 A N 1.420 124.186 122.820 -0.090 0.000 2.448 257 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 257 A C -2.066 175.419 177.584 -0.165 0.000 1.080 257 A CA -1.127 50.861 52.037 -0.082 0.000 0.779 257 A CB -0.494 18.469 19.000 -0.062 0.000 1.026 257 A HN 0.553 nan 8.150 nan 0.000 0.499 258 P HA 0.341 nan 4.420 nan 0.000 0.272 258 P C -0.841 176.262 177.300 -0.329 0.000 1.230 258 P CA 0.140 62.967 63.100 -0.454 0.000 0.788 258 P CB 0.383 31.608 31.700 -0.793 0.000 0.949 259 L N 0.671 121.685 121.223 -0.349 0.000 2.330 259 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 259 L C -0.220 176.512 176.870 -0.229 0.000 1.013 259 L CA -1.252 53.458 54.840 -0.217 0.000 0.816 259 L CB 1.867 43.846 42.059 -0.132 0.000 1.287 259 L HN 0.032 nan 8.230 nan 0.000 0.435 260 V N 3.002 122.832 119.914 -0.139 0.000 2.448 260 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 260 V C -0.734 175.334 176.094 -0.043 0.000 1.025 260 V CA -0.496 61.744 62.300 -0.101 0.000 0.859 260 V CB 2.083 33.860 31.823 -0.077 0.000 0.988 260 V HN 0.445 nan 8.190 nan 0.000 0.431 261 L N 6.850 128.057 121.223 -0.026 0.000 2.438 261 L HA 0.843 5.183 4.340 -0.000 0.000 0.270 261 L C -0.727 176.146 176.870 0.005 0.000 0.972 261 L CA -0.397 54.443 54.840 -0.001 0.000 0.831 261 L CB 2.151 44.213 42.059 0.004 0.000 1.273 261 L HN 0.569 nan 8.230 nan 0.000 0.405 262 V N 1.503 121.436 119.914 0.030 0.000 2.531 262 V HA 0.927 5.047 4.120 -0.000 0.000 0.301 262 V C -0.440 175.667 176.094 0.022 0.000 1.034 262 V CA 0.102 62.422 62.300 0.032 0.000 0.865 262 V CB 1.612 33.540 31.823 0.176 0.000 0.995 262 V HN 0.915 nan 8.190 nan 0.000 0.424 263 T N 2.293 116.780 114.554 -0.112 0.000 2.847 263 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 263 T C -1.135 173.409 174.700 -0.261 0.000 0.998 263 T CA -0.359 61.679 62.100 -0.103 0.000 0.967 263 T CB 0.749 69.565 68.868 -0.086 0.000 0.954 263 T HN 0.667 nan 8.240 nan 0.000 0.441 264 Y N 2.378 122.552 120.300 -0.211 0.000 2.429 264 Y HA 0.742 5.292 4.550 -0.000 0.000 0.342 264 Y C -0.647 175.209 175.900 -0.073 0.000 1.004 264 Y CA -1.441 56.506 58.100 -0.255 0.000 1.075 264 Y CB 2.069 40.124 38.460 -0.675 0.000 1.214 264 Y HN 0.805 nan 8.280 nan 0.000 0.455 265 F N 1.734 121.743 119.950 0.100 0.000 2.588 265 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 265 F C -0.925 175.021 175.800 0.242 0.000 1.134 265 F CA -0.415 57.690 58.000 0.176 0.000 0.961 265 F CB 2.015 41.067 39.000 0.087 0.000 1.239 265 F HN 0.402 nan 8.300 nan 0.000 0.448 266 T N 4.691 118.999 114.554 -0.410 0.000 2.894 266 T HA 0.536 4.886 4.350 -0.000 0.000 0.309 266 T C -1.554 172.863 174.700 -0.471 0.000 1.208 266 T CA -0.367 61.564 62.100 -0.282 0.000 1.016 266 T CB 1.749 70.624 68.868 0.011 0.000 1.192 266 T HN 0.750 nan 8.240 nan 0.000 0.491 267 Q N 2.230 121.897 119.800 -0.221 0.000 2.416 267 Q HA 0.417 4.757 4.340 -0.000 0.000 0.279 267 Q C -1.855 174.176 176.000 0.052 0.000 1.101 267 Q CA -2.258 53.462 55.803 -0.138 0.000 0.830 267 Q CB 2.209 30.901 28.738 -0.076 0.000 1.402 267 Q HN 0.339 nan 8.270 nan 0.000 0.445 268 P HA -0.076 nan 4.420 nan 0.000 0.227 268 P C -0.650 176.782 177.300 0.220 0.000 1.161 268 P CA 0.851 64.019 63.100 0.114 0.000 0.788 268 P CB 0.452 32.183 31.700 0.051 0.000 0.822 269 Q N -0.464 119.408 119.800 0.121 0.000 2.257 269 Q HA 0.259 4.599 4.340 -0.000 0.000 0.255 269 Q C 1.214 177.033 176.000 -0.302 0.000 0.920 269 Q CA -0.213 55.582 55.803 -0.014 0.000 0.927 269 Q CB 0.860 29.578 28.738 -0.034 0.000 1.229 269 Q HN 0.038 nan 8.270 nan 0.000 0.433 270 Q N 1.946 121.340 119.800 -0.676 0.000 2.135 270 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 270 Q C 0.066 175.725 176.000 -0.569 0.000 0.981 270 Q CA 1.441 56.488 55.803 -1.260 0.000 0.856 270 Q CB 0.263 28.510 28.738 -0.817 0.000 0.902 270 Q HN 0.555 nan 8.270 nan 0.000 0.425 271 N N -0.205 118.316 118.700 -0.299 0.000 2.279 271 N HA 0.236 4.976 4.740 -0.000 0.000 0.226 271 N C -1.099 174.351 175.510 -0.100 0.000 1.126 271 N CA 0.321 53.272 53.050 -0.164 0.000 0.846 271 N CB 0.660 39.079 38.487 -0.113 0.000 1.050 271 N HN 0.256 nan 8.380 nan 0.000 0.502 272 A N 0.397 123.159 122.820 -0.096 0.000 2.520 272 A HA 0.054 4.374 4.320 -0.000 0.000 0.235 272 A C 0.634 178.218 177.584 0.001 0.000 1.065 272 A CA 0.093 52.115 52.037 -0.024 0.000 0.764 272 A CB 0.369 19.372 19.000 0.005 0.000 1.002 272 A HN 0.164 nan 8.150 nan 0.000 0.502 273 E N 1.199 121.414 120.200 0.026 0.000 2.373 273 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 273 E C 0.573 177.214 176.600 0.068 0.000 1.073 273 E CA 0.180 56.600 56.400 0.033 0.000 0.894 273 E CB 0.887 30.603 29.700 0.027 0.000 1.008 273 E HN 0.742 nan 8.360 nan 0.000 0.420 274 S N 2.213 117.945 115.700 0.053 0.000 2.568 274 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 274 S C 0.356 175.003 174.600 0.079 0.000 1.338 274 S CA -0.490 57.753 58.200 0.072 0.000 1.045 274 S CB 0.806 64.026 63.200 0.034 0.000 0.873 274 S HN 0.325 nan 8.310 nan 0.000 0.516 275 R N 1.745 122.308 120.500 0.105 0.000 2.738 275 R HA 0.270 4.610 4.340 -0.000 0.000 0.280 275 R C 0.722 176.989 176.300 -0.056 0.000 1.456 275 R CA -0.227 55.887 56.100 0.024 0.000 1.612 275 R CB 0.096 30.415 30.300 0.032 0.000 1.286 275 R HN 0.756 nan 8.270 nan 0.000 0.660 276 R N 0.685 121.163 120.500 -0.036 0.000 2.152 276 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 276 R C 1.405 177.650 176.300 -0.093 0.000 1.117 276 R CA 1.831 57.897 56.100 -0.057 0.000 0.981 276 R CB 0.141 30.419 30.300 -0.038 0.000 0.870 276 R HN 0.438 nan 8.270 nan 0.000 0.451 277 D N 0.316 120.659 120.400 -0.096 0.000 2.178 277 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 277 D C 1.688 177.894 176.300 -0.157 0.000 0.980 277 D CA 0.983 54.919 54.000 -0.107 0.000 0.842 277 D CB -0.252 40.496 40.800 -0.087 0.000 0.948 277 D HN 0.080 nan 8.370 nan 0.000 0.472 278 V N 1.251 121.019 119.914 -0.243 0.000 2.427 278 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 278 V C 2.818 178.751 176.094 -0.269 0.000 1.051 278 V CA 1.049 63.137 62.300 -0.353 0.000 1.048 278 V CB -0.489 30.878 31.823 -0.760 0.000 0.666 278 V HN 0.217 nan 8.190 nan 0.000 0.456 279 L N 0.181 121.276 121.223 -0.214 0.000 2.046 279 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 279 L C 2.789 179.593 176.870 -0.111 0.000 1.077 279 L CA 1.611 56.367 54.840 -0.139 0.000 0.747 279 L CB -1.006 40.989 42.059 -0.106 0.000 0.896 279 L HN 0.354 nan 8.230 nan 0.000 0.432 280 A N -0.204 122.552 122.820 -0.106 0.000 1.908 280 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 280 A C 2.537 180.063 177.584 -0.096 0.000 1.181 280 A CA 2.218 54.200 52.037 -0.091 0.000 0.627 280 A CB -0.668 18.281 19.000 -0.085 0.000 0.818 280 A HN 0.379 nan 8.150 nan 0.000 0.445 281 S N -0.254 115.380 115.700 -0.111 0.000 2.382 281 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 281 S C 2.299 176.838 174.600 -0.101 0.000 1.027 281 S CA 1.143 59.279 58.200 -0.106 0.000 0.991 281 S CB -0.463 62.666 63.200 -0.118 0.000 0.823 281 S HN 0.803 nan 8.310 nan 0.000 0.469 282 A N 1.677 124.432 122.820 -0.108 0.000 1.877 282 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 282 A C 2.373 179.919 177.584 -0.063 0.000 1.186 282 A CA 1.765 53.748 52.037 -0.090 0.000 0.620 282 A CB -1.150 17.800 19.000 -0.084 0.000 0.822 282 A HN 0.521 nan 8.150 nan 0.000 0.443 283 A N -0.499 122.285 122.820 -0.060 0.000 1.933 283 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 283 A C 2.251 179.806 177.584 -0.048 0.000 1.175 283 A CA 1.766 53.779 52.037 -0.040 0.000 0.628 283 A CB -0.487 18.489 19.000 -0.040 0.000 0.814 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 R N -0.393 120.064 120.500 -0.071 0.000 2.075 284 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 284 R C 1.901 178.167 176.300 -0.057 0.000 1.126 284 R CA 1.593 57.645 56.100 -0.080 0.000 0.963 284 R CB -0.370 29.877 30.300 -0.088 0.000 0.858 284 R HN 0.544 nan 8.270 nan 0.000 0.435 285 I N 0.717 121.254 120.570 -0.055 0.000 2.226 285 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 285 I C 2.103 178.207 176.117 -0.022 0.000 1.100 285 I CA 0.893 62.166 61.300 -0.045 0.000 1.374 285 I CB -0.164 37.798 38.000 -0.063 0.000 1.057 285 I HN 0.219 nan 8.210 nan 0.000 0.413 286 I N 0.905 121.467 120.570 -0.013 0.000 2.226 286 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 286 I C 2.831 178.973 176.117 0.041 0.000 1.100 286 I CA 1.699 63.009 61.300 0.015 0.000 1.374 286 I CB -1.384 36.630 38.000 0.022 0.000 1.057 286 I HN 0.199 nan 8.210 nan 0.000 0.413 287 A N 0.395 123.240 122.820 0.041 0.000 1.902 287 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 287 A C 2.151 179.775 177.584 0.066 0.000 1.181 287 A CA 1.601 53.688 52.037 0.084 0.000 0.623 287 A CB -0.592 18.400 19.000 -0.013 0.000 0.818 287 A HN 0.378 nan 8.150 nan 0.000 0.443 288 E N -0.681 119.529 120.200 0.017 0.000 2.482 288 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 288 E C 1.715 178.328 176.600 0.022 0.000 1.047 288 E CA 0.556 56.964 56.400 0.014 0.000 0.869 288 E CB -0.135 29.558 29.700 -0.011 0.000 0.836 288 E HN 0.578 nan 8.360 nan 0.000 0.520 289 G N -0.201 108.615 108.800 0.027 0.000 2.683 289 G HA2 0.056 4.016 3.960 -0.000 0.000 0.213 289 G HA3 0.056 4.016 3.960 -0.000 0.000 0.213 289 G C 0.600 175.522 174.900 0.037 0.000 1.142 289 G CA -0.172 44.943 45.100 0.026 0.000 0.793 289 G HN 0.061 nan 8.290 nan 0.000 0.534 290 L N 0.000 121.257 121.223 0.057 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.875 54.840 0.059 0.000 0.813 290 L CB 0.000 42.116 42.059 0.095 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502