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 3d84_1_X DATA FIRST_RESID 1 DATA SEQUENCE VRPLNCIVAV SQNMGIGKNG DLPWPPLRNE FKYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGRKTWFSI PEKNRPLKDR INIVLSRELK EPPRGAHFLA KSLDDALRLI DATA SEQUENCE EQPELASKVD MVWIVGGSSV YQEAMNQPGH LRLFVTRIMQ EFESDTFFPE DATA SEQUENCE IDLGKYKLLP EYPGVLSEVQ EEKGIKYKFE VYEKKD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.061 176.094 -0.054 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 R N 0.213 120.674 120.500 -0.066 0.000 3.578 2 R HA 0.356 4.816 4.340 0.201 0.000 0.131 2 R C -2.094 174.166 176.300 -0.066 0.000 0.722 2 R CA 0.863 56.933 56.100 -0.050 0.000 1.328 2 R CB -0.821 29.466 30.300 -0.021 0.000 1.650 2 R HN 0.423 nan 8.270 nan 0.000 0.485 3 P HA 0.096 nan 4.420 nan 0.000 0.266 3 P C -0.716 176.460 177.300 -0.206 0.000 1.195 3 P CA 0.056 63.019 63.100 -0.230 0.000 0.768 3 P CB 0.388 31.786 31.700 -0.504 0.000 0.838 4 L N 4.122 125.260 121.223 -0.140 0.000 2.264 4 L HA 0.276 4.737 4.340 0.201 0.000 0.289 4 L C 0.402 177.199 176.870 -0.122 0.000 1.044 4 L CA 0.087 54.864 54.840 -0.104 0.000 0.807 4 L CB 0.024 42.084 42.059 0.002 0.000 1.192 4 L HN 0.296 nan 8.230 nan 0.000 0.425 5 N N 2.903 121.446 118.700 -0.261 0.000 2.501 5 N HA 0.226 5.086 4.740 0.201 0.000 0.245 5 N C -0.824 174.711 175.510 0.042 0.000 0.974 5 N CA -0.354 52.527 53.050 -0.281 0.000 0.941 5 N CB 1.293 39.082 38.487 -1.163 0.000 1.122 5 N HN 0.484 nan 8.380 nan 0.000 0.507 6 C N 2.405 121.867 119.300 0.271 0.000 2.601 6 C HA 0.478 5.058 4.460 0.201 0.000 0.409 6 C C 1.031 176.355 174.990 0.556 0.000 1.293 6 C CA -0.648 58.644 59.018 0.456 0.000 2.101 6 C CB -0.699 27.300 27.740 0.432 0.000 2.639 6 C HN 0.641 nan 8.230 nan 0.000 0.592 7 I N 3.245 124.191 120.570 0.626 0.000 2.533 7 I HA 0.765 5.055 4.170 0.201 0.000 0.290 7 I C -1.011 175.371 176.117 0.442 0.000 1.056 7 I CA -0.111 61.517 61.300 0.547 0.000 1.057 7 I CB 1.293 39.591 38.000 0.496 0.000 1.240 7 I HN 0.510 nan 8.210 nan 0.000 0.423 8 V N 6.473 126.516 119.914 0.214 0.000 3.120 8 V HA 0.884 5.124 4.120 0.201 0.000 0.303 8 V C -1.268 174.869 176.094 0.071 0.000 1.238 8 V CA -0.213 62.126 62.300 0.064 0.000 1.008 8 V CB 2.203 33.715 31.823 -0.519 0.000 1.064 8 V HN 0.865 nan 8.190 nan 0.000 0.434 9 A N 4.488 127.388 122.820 0.133 0.000 2.331 9 A HA 0.891 5.331 4.320 0.201 0.000 0.320 9 A C -0.830 176.822 177.584 0.113 0.000 1.138 9 A CA -0.209 51.868 52.037 0.067 0.000 0.790 9 A CB 1.492 20.539 19.000 0.078 0.000 1.206 9 A HN 1.843 nan 8.150 nan 0.000 0.470 10 V N 1.089 120.981 119.914 -0.037 0.000 2.709 10 V HA 0.813 5.053 4.120 0.201 0.000 0.308 10 V C 0.222 176.338 176.094 0.036 0.000 1.062 10 V CA -0.258 62.089 62.300 0.079 0.000 0.901 10 V CB 0.894 32.715 31.823 -0.004 0.000 1.003 10 V HN 1.205 nan 8.190 nan 0.000 0.425 11 S N 2.880 118.728 115.700 0.246 0.000 2.634 11 S HA 0.230 4.820 4.470 0.201 0.000 0.261 11 S C 0.890 175.599 174.600 0.182 0.000 1.271 11 S CA -0.017 58.335 58.200 0.253 0.000 0.985 11 S CB 0.763 64.291 63.200 0.546 0.000 0.968 11 S HN 0.825 nan 8.310 nan 0.000 0.568 12 Q N 1.185 121.072 119.800 0.145 0.000 2.181 12 Q HA -0.160 4.300 4.340 0.201 0.000 0.205 12 Q C 1.317 177.394 176.000 0.127 0.000 0.980 12 Q CA 1.540 57.403 55.803 0.100 0.000 0.862 12 Q CB -0.477 28.296 28.738 0.059 0.000 0.905 12 Q HN 0.874 nan 8.270 nan 0.000 0.429 13 N N -0.106 118.704 118.700 0.183 0.000 2.434 13 N HA -0.052 4.808 4.740 0.201 0.000 0.196 13 N C 0.154 175.858 175.510 0.323 0.000 1.183 13 N CA 0.316 53.497 53.050 0.218 0.000 0.849 13 N CB 0.265 38.895 38.487 0.237 0.000 0.992 13 N HN 0.121 nan 8.380 nan 0.000 0.460 14 M N -1.742 118.042 119.600 0.306 0.000 2.899 14 M HA -0.121 4.479 4.480 0.201 0.000 0.195 14 M C 0.480 177.098 176.300 0.531 0.000 0.603 14 M CA 0.686 56.212 55.300 0.377 0.000 0.712 14 M CB -2.460 30.337 32.600 0.328 0.000 2.569 14 M HN 0.345 nan 8.290 nan 0.000 0.406 15 G N 1.232 110.294 108.800 0.435 0.000 2.406 15 G HA2 0.467 4.547 3.960 0.201 0.000 0.251 15 G HA3 0.467 4.547 3.960 0.201 0.000 0.251 15 G C 1.053 176.065 174.900 0.187 0.000 1.271 15 G CA 0.023 45.193 45.100 0.116 0.000 0.859 15 G HN 0.752 nan 8.290 nan 0.000 0.540 16 I N -0.091 120.481 120.570 0.003 0.000 4.456 16 I HA 0.528 4.818 4.170 0.201 0.000 0.329 16 I C 0.698 176.692 176.117 -0.206 0.000 1.313 16 I CA -0.148 61.192 61.300 0.066 0.000 1.205 16 I CB 0.951 39.093 38.000 0.236 0.000 1.179 16 I HN 0.540 nan 8.210 nan 0.000 0.419 17 G N 1.265 109.891 108.800 -0.290 0.000 2.696 17 G HA2 0.639 4.720 3.960 0.201 0.000 0.295 17 G HA3 0.639 4.720 3.960 0.201 0.000 0.295 17 G C -2.027 172.690 174.900 -0.306 0.000 1.398 17 G CA -0.585 44.333 45.100 -0.303 0.000 0.920 17 G HN 0.063 nan 8.290 nan 0.000 0.492 18 K N 0.831 121.071 120.400 -0.268 0.000 2.589 18 K HA 0.387 4.827 4.320 0.201 0.000 0.253 18 K C 0.198 176.704 176.600 -0.156 0.000 0.974 18 K CA -0.632 55.536 56.287 -0.198 0.000 0.835 18 K CB 0.564 32.947 32.500 -0.195 0.000 1.272 18 K HN 0.397 nan 8.250 nan 0.000 0.444 19 N N 3.179 121.815 118.700 -0.106 0.000 2.716 19 N HA -0.232 4.629 4.740 0.201 0.000 0.250 19 N C 0.488 175.947 175.510 -0.084 0.000 1.033 19 N CA 1.884 54.886 53.050 -0.080 0.000 0.727 19 N CB -1.118 37.328 38.487 -0.068 0.000 0.950 19 N HN 1.170 nan 8.380 nan 0.000 0.541 20 G N -1.540 107.206 108.800 -0.090 0.000 2.162 20 G HA2 -0.310 3.770 3.960 0.201 0.000 0.260 20 G HA3 -0.310 3.770 3.960 0.201 0.000 0.260 20 G C -0.175 174.656 174.900 -0.115 0.000 0.976 20 G CA 0.731 45.783 45.100 -0.079 0.000 0.655 20 G HN 0.620 nan 8.290 nan 0.000 0.533 21 D N -1.094 119.208 120.400 -0.163 0.000 2.727 21 D HA 0.618 5.379 4.640 0.201 0.000 0.264 21 D C 0.573 176.674 176.300 -0.331 0.000 1.101 21 D CA -0.670 53.198 54.000 -0.219 0.000 1.122 21 D CB 1.220 41.898 40.800 -0.203 0.000 1.390 21 D HN 0.090 nan 8.370 nan 0.000 0.606 22 L N 1.358 122.311 121.223 -0.451 0.000 2.395 22 L HA 0.209 4.669 4.340 0.201 0.000 0.269 22 L C -1.368 174.975 176.870 -0.878 0.000 1.133 22 L CA -1.382 52.977 54.840 -0.801 0.000 0.812 22 L CB 0.824 42.323 42.059 -0.933 0.000 1.125 22 L HN 0.282 nan 8.230 nan 0.000 0.452 23 P HA -0.108 nan 4.420 nan 0.000 0.218 23 P C -0.788 176.106 177.300 -0.676 0.000 1.149 23 P CA 0.924 63.599 63.100 -0.708 0.000 0.817 23 P CB 0.093 31.481 31.700 -0.520 0.000 0.785 24 W N -0.934 119.962 121.300 -0.674 0.000 2.497 24 W HA 0.626 5.404 4.660 0.196 0.000 0.359 24 W C -2.509 173.765 176.519 -0.408 0.000 1.131 24 W CA -3.146 53.629 57.345 -0.951 0.000 1.280 24 W CB -1.483 27.200 29.460 -1.294 0.000 1.319 24 W HN -0.313 nan 8.180 nan 0.000 0.626 25 P HA 0.109 nan 4.420 nan 0.000 0.269 25 P C -2.250 175.081 177.300 0.052 0.000 1.217 25 P CA -0.958 62.140 63.100 -0.003 0.000 0.783 25 P CB -0.363 31.368 31.700 0.050 0.000 0.898 26 P HA 0.053 nan 4.420 nan 0.000 0.261 26 P C -0.518 176.810 177.300 0.045 0.000 1.183 26 P CA 0.780 63.881 63.100 0.002 0.000 0.761 26 P CB 0.080 31.747 31.700 -0.054 0.000 0.785 27 L N 4.827 126.087 121.223 0.062 0.000 2.360 27 L HA 0.328 4.789 4.340 0.201 0.000 0.265 27 L C 1.614 178.522 176.870 0.063 0.000 1.066 27 L CA -0.372 54.472 54.840 0.007 0.000 0.929 27 L CB 0.510 42.466 42.059 -0.172 0.000 1.306 27 L HN 0.343 nan 8.230 nan 0.000 0.434 28 R N 0.486 121.038 120.500 0.086 0.000 2.127 28 R HA -0.141 4.320 4.340 0.201 0.000 0.238 28 R C 1.530 177.951 176.300 0.203 0.000 1.134 28 R CA 1.235 57.423 56.100 0.146 0.000 0.975 28 R CB 0.020 30.383 30.300 0.104 0.000 0.865 28 R HN 0.600 nan 8.270 nan 0.000 0.447 29 N N 0.511 119.315 118.700 0.174 0.000 2.188 29 N HA -0.160 4.701 4.740 0.201 0.000 0.184 29 N C 1.612 177.289 175.510 0.279 0.000 1.018 29 N CA 0.872 54.059 53.050 0.229 0.000 0.858 29 N CB -0.162 38.486 38.487 0.268 0.000 0.989 29 N HN 0.220 nan 8.380 nan 0.000 0.426 30 E N 0.280 120.575 120.200 0.158 0.000 2.106 30 E HA -0.110 4.361 4.350 0.201 0.000 0.192 30 E C 1.626 178.404 176.600 0.296 0.000 0.984 30 E CA 0.429 56.919 56.400 0.150 0.000 0.806 30 E CB -0.213 29.315 29.700 -0.287 0.000 0.750 30 E HN 0.257 nan 8.360 nan 0.000 0.458 31 F N 1.947 121.963 119.950 0.111 0.000 2.216 31 F HA -0.130 4.524 4.527 0.212 0.000 0.300 31 F C 2.090 177.996 175.800 0.178 0.000 1.085 31 F CA 1.348 59.427 58.000 0.133 0.000 1.326 31 F CB 0.036 39.065 39.000 0.048 0.000 1.027 31 F HN -0.076 nan 8.300 nan 0.000 0.497 32 K N -1.053 119.416 120.400 0.115 0.000 2.063 32 K HA -0.268 4.173 4.320 0.201 0.000 0.208 32 K C 2.043 178.604 176.600 -0.065 0.000 1.048 32 K CA 2.006 58.290 56.287 -0.006 0.000 0.928 32 K CB -0.708 31.846 32.500 0.089 0.000 0.713 32 K HN 0.450 nan 8.250 nan 0.000 0.442 33 Y N 0.556 120.806 120.300 -0.082 0.000 2.163 33 Y HA -0.263 4.420 4.550 0.222 0.000 0.288 33 Y C 2.085 177.815 175.900 -0.284 0.000 1.136 33 Y CA 1.398 59.361 58.100 -0.228 0.000 1.147 33 Y CB -0.337 37.916 38.460 -0.345 0.000 0.987 33 Y HN 0.035 nan 8.280 nan 0.000 0.509 34 F N 1.255 121.035 119.950 -0.284 0.000 2.091 34 F HA -0.320 4.353 4.527 0.244 0.000 0.299 34 F C 2.305 177.717 175.800 -0.647 0.000 1.103 34 F CA 2.248 59.979 58.000 -0.448 0.000 1.228 34 F CB -0.572 38.276 39.000 -0.252 0.000 0.984 34 F HN 0.118 nan 8.300 nan 0.000 0.477 35 Q N 0.336 119.755 119.800 -0.636 0.000 2.050 35 Q HA -0.248 4.213 4.340 0.201 0.000 0.202 35 Q C 2.451 178.078 176.000 -0.622 0.000 0.980 35 Q CA 1.981 57.384 55.803 -0.667 0.000 0.840 35 Q CB -0.714 27.714 28.738 -0.517 0.000 0.898 35 Q HN 0.514 nan 8.270 nan 0.000 0.424 36 R N -0.126 120.061 120.500 -0.522 0.000 2.073 36 R HA -0.130 4.331 4.340 0.201 0.000 0.234 36 R C 2.273 178.202 176.300 -0.619 0.000 1.134 36 R CA 1.454 57.279 56.100 -0.459 0.000 0.952 36 R CB -0.012 30.081 30.300 -0.344 0.000 0.850 36 R HN 0.126 nan 8.270 nan 0.000 0.433 37 M N 0.454 119.513 119.600 -0.902 0.000 2.067 37 M HA -0.123 4.478 4.480 0.201 0.000 0.260 37 M C 2.508 177.978 176.300 -1.383 0.000 1.069 37 M CA 2.420 57.070 55.300 -1.083 0.000 1.117 37 M CB -1.439 30.315 32.600 -1.411 0.000 1.334 37 M HN 0.367 nan 8.290 nan 0.000 0.407 38 T N -2.962 110.571 114.554 -1.702 0.000 2.867 38 T HA -0.072 4.398 4.350 0.201 0.000 0.268 38 T C 1.683 175.859 174.700 -0.875 0.000 1.057 38 T CA 1.866 62.882 62.100 -1.806 0.000 1.136 38 T CB -0.660 67.249 68.868 -1.598 0.000 0.874 38 T HN 0.315 nan 8.240 nan 0.000 0.466 39 T N 1.598 115.770 114.554 -0.636 0.000 3.009 39 T HA 0.090 4.560 4.350 0.201 0.000 0.258 39 T C 0.806 175.367 174.700 -0.232 0.000 1.063 39 T CA 0.625 62.515 62.100 -0.350 0.000 1.139 39 T CB -0.258 68.435 68.868 -0.292 0.000 0.890 39 T HN 0.433 nan 8.240 nan 0.000 0.471 40 T N 4.181 118.584 114.554 -0.251 0.000 2.775 40 T HA 0.310 4.781 4.350 0.201 0.000 0.287 40 T C 0.597 175.263 174.700 -0.057 0.000 0.909 40 T CA -0.481 61.535 62.100 -0.140 0.000 1.081 40 T CB 0.114 68.897 68.868 -0.143 0.000 0.891 40 T HN 0.410 nan 8.240 nan 0.000 0.544 41 S N 2.316 117.997 115.700 -0.033 0.000 2.614 41 S HA 0.213 4.803 4.470 0.201 0.000 0.265 41 S C 1.449 176.050 174.600 0.002 0.000 1.303 41 S CA -0.415 57.787 58.200 0.004 0.000 1.000 41 S CB 0.962 64.162 63.200 -0.001 0.000 0.935 41 S HN 0.653 nan 8.310 nan 0.000 0.551 42 S N -0.388 115.320 115.700 0.012 0.000 2.575 42 S HA 0.295 4.885 4.470 0.201 0.000 0.215 42 S C 0.070 174.670 174.600 0.000 0.000 0.966 42 S CA -0.364 57.841 58.200 0.008 0.000 0.911 42 S CB -0.411 62.798 63.200 0.016 0.000 0.780 42 S HN 0.653 nan 8.310 nan 0.000 0.514 43 V N 1.479 121.392 119.914 -0.002 0.000 2.612 43 V HA 0.431 4.672 4.120 0.201 0.000 0.301 43 V C -0.541 175.549 176.094 -0.006 0.000 1.059 43 V CA -0.885 61.413 62.300 -0.004 0.000 0.886 43 V CB 1.653 33.475 31.823 -0.002 0.000 1.007 43 V HN 0.263 nan 8.190 nan 0.000 0.426 44 E N 2.526 122.721 120.200 -0.007 0.000 2.414 44 E HA 0.432 4.902 4.350 0.201 0.000 0.263 44 E C 1.254 177.850 176.600 -0.006 0.000 1.000 44 E CA 1.718 58.113 56.400 -0.008 0.000 0.914 44 E CB 0.756 30.452 29.700 -0.008 0.000 0.948 44 E HN 1.099 nan 8.360 nan 0.000 0.444 45 G N 3.610 112.406 108.800 -0.007 0.000 2.217 45 G HA2 -0.285 3.795 3.960 0.201 0.000 0.246 45 G HA3 -0.285 3.795 3.960 0.201 0.000 0.246 45 G C -0.080 174.817 174.900 -0.004 0.000 0.990 45 G CA 0.351 45.449 45.100 -0.004 0.000 0.627 45 G HN 0.471 nan 8.290 nan 0.000 0.522 46 K N 0.482 120.879 120.400 -0.006 0.000 2.203 46 K HA 0.602 5.042 4.320 0.201 0.000 0.251 46 K C -0.020 176.574 176.600 -0.009 0.000 0.944 46 K CA -0.576 55.708 56.287 -0.006 0.000 0.829 46 K CB 1.644 34.142 32.500 -0.003 0.000 1.125 46 K HN 0.287 nan 8.250 nan 0.000 0.430 47 Q N 1.248 121.041 119.800 -0.012 0.000 2.226 47 Q HA 0.258 4.719 4.340 0.201 0.000 0.256 47 Q C -0.520 175.481 176.000 0.001 0.000 0.962 47 Q CA -0.992 54.801 55.803 -0.017 0.000 0.887 47 Q CB 1.266 29.982 28.738 -0.036 0.000 1.282 47 Q HN 0.400 nan 8.270 nan 0.000 0.449 48 N N 1.015 119.723 118.700 0.013 0.000 2.424 48 N HA 0.341 5.201 4.740 0.201 0.000 0.257 48 N C -1.053 174.495 175.510 0.064 0.000 1.250 48 N CA -0.157 52.938 53.050 0.076 0.000 0.946 48 N CB 0.554 39.127 38.487 0.143 0.000 1.175 48 N HN 0.435 nan 8.380 nan 0.000 0.477 49 L N 0.504 121.797 121.223 0.117 0.000 2.365 49 L HA 0.564 5.024 4.340 0.201 0.000 0.273 49 L C -0.939 176.031 176.870 0.167 0.000 1.000 49 L CA -0.915 53.983 54.840 0.097 0.000 0.819 49 L CB 1.514 43.606 42.059 0.056 0.000 1.284 49 L HN 0.337 nan 8.230 nan 0.000 0.418 50 V N 2.778 122.785 119.914 0.156 0.000 2.435 50 V HA 0.600 4.840 4.120 0.201 0.000 0.290 50 V C -0.286 175.911 176.094 0.171 0.000 1.030 50 V CA -0.478 61.939 62.300 0.196 0.000 0.881 50 V CB 1.478 33.418 31.823 0.194 0.000 0.983 50 V HN 0.641 nan 8.190 nan 0.000 0.445 51 I N 6.742 127.408 120.570 0.160 0.000 2.404 51 I HA 0.660 4.950 4.170 0.201 0.000 0.293 51 I C 0.105 176.290 176.117 0.113 0.000 0.992 51 I CA -0.479 60.890 61.300 0.115 0.000 1.149 51 I CB 1.725 39.773 38.000 0.080 0.000 1.315 51 I HN 0.869 nan 8.210 nan 0.000 0.446 52 M N 4.014 123.671 119.600 0.094 0.000 2.575 52 M HA 0.734 5.334 4.480 0.201 0.000 0.284 52 M C -0.352 175.974 176.300 0.044 0.000 1.253 52 M CA -0.738 54.607 55.300 0.075 0.000 0.861 52 M CB 1.886 34.572 32.600 0.143 0.000 1.733 52 M HN 0.481 nan 8.290 nan 0.000 0.462 53 G N 0.994 109.806 108.800 0.021 0.000 2.594 53 G HA2 0.223 4.303 3.960 0.201 0.000 0.243 53 G HA3 0.223 4.303 3.960 0.201 0.000 0.243 53 G C 0.543 175.493 174.900 0.083 0.000 1.229 53 G CA -0.398 44.722 45.100 0.033 0.000 0.843 53 G HN 0.902 nan 8.290 nan 0.000 0.578 54 R N 0.827 121.384 120.500 0.094 0.000 2.105 54 R HA -0.088 4.372 4.340 0.201 0.000 0.239 54 R C 2.137 178.605 176.300 0.280 0.000 1.135 54 R CA 1.745 57.949 56.100 0.173 0.000 0.967 54 R CB -0.602 29.808 30.300 0.183 0.000 0.861 54 R HN 0.676 nan 8.270 nan 0.000 0.442 55 K N -0.738 119.779 120.400 0.195 0.000 2.025 55 K HA -0.040 4.400 4.320 0.201 0.000 0.207 55 K C 2.123 178.808 176.600 0.143 0.000 1.049 55 K CA 1.865 58.261 56.287 0.181 0.000 0.933 55 K CB -0.248 32.310 32.500 0.097 0.000 0.714 55 K HN 0.187 nan 8.250 nan 0.000 0.438 56 T N 1.134 115.746 114.554 0.095 0.000 2.699 56 T HA -0.222 4.249 4.350 0.201 0.000 0.268 56 T C 1.222 175.962 174.700 0.067 0.000 1.036 56 T CA 1.365 63.500 62.100 0.058 0.000 1.147 56 T CB -0.311 68.583 68.868 0.044 0.000 0.862 56 T HN 0.460 nan 8.240 nan 0.000 0.446 57 W N 1.164 122.405 121.300 -0.098 0.000 2.333 57 W HA -0.173 4.598 4.660 0.186 0.000 0.316 57 W C 1.549 177.900 176.519 -0.279 0.000 1.215 57 W CA 1.071 58.276 57.345 -0.232 0.000 1.278 57 W CB -0.728 28.489 29.460 -0.405 0.000 1.154 57 W HN 0.309 nan 8.180 nan 0.000 0.486 58 F N 1.257 121.265 119.950 0.097 0.000 2.502 58 F HA -0.109 4.543 4.527 0.209 0.000 0.298 58 F C 2.624 178.355 175.800 -0.115 0.000 1.111 58 F CA 1.332 59.306 58.000 -0.043 0.000 1.445 58 F CB -0.573 38.483 39.000 0.093 0.000 1.081 58 F HN -0.250 nan 8.300 nan 0.000 0.558 59 S N 0.075 115.788 115.700 0.021 0.000 2.453 59 S HA 0.056 4.647 4.470 0.201 0.000 0.231 59 S C 0.893 175.408 174.600 -0.142 0.000 1.005 59 S CA 0.256 58.423 58.200 -0.054 0.000 0.949 59 S CB -0.341 62.828 63.200 -0.052 0.000 0.774 59 S HN 0.104 nan 8.310 nan 0.000 0.510 60 I N 3.080 123.518 120.570 -0.220 0.000 2.533 60 I HA 0.139 4.429 4.170 0.201 0.000 0.284 60 I C -2.406 173.550 176.117 -0.267 0.000 1.109 60 I CA -2.346 58.793 61.300 -0.268 0.000 1.412 60 I CB 0.411 38.206 38.000 -0.342 0.000 1.396 60 I HN -0.102 nan 8.210 nan 0.000 0.543 61 P HA -0.086 nan 4.420 nan 0.000 0.263 61 P C 0.606 177.789 177.300 -0.195 0.000 1.175 61 P CA 0.231 63.223 63.100 -0.180 0.000 0.761 61 P CB 0.531 32.129 31.700 -0.170 0.000 0.794 62 E N 3.856 123.963 120.200 -0.155 0.000 2.118 62 E HA -0.272 4.199 4.350 0.201 0.000 0.195 62 E C 1.473 177.999 176.600 -0.125 0.000 0.992 62 E CA 1.399 57.710 56.400 -0.149 0.000 0.804 62 E CB 0.017 29.672 29.700 -0.074 0.000 0.741 62 E HN 0.456 nan 8.360 nan 0.000 0.458 63 K N -0.387 119.954 120.400 -0.097 0.000 2.360 63 K HA -0.089 4.352 4.320 0.201 0.000 0.201 63 K C 0.853 177.411 176.600 -0.069 0.000 1.046 63 K CA 1.267 57.512 56.287 -0.070 0.000 0.945 63 K CB 0.045 32.510 32.500 -0.058 0.000 0.750 63 K HN 0.016 nan 8.250 nan 0.000 0.464 64 N N 0.686 119.325 118.700 -0.103 0.000 2.203 64 N HA 0.096 4.957 4.740 0.201 0.000 0.207 64 N C -0.600 174.836 175.510 -0.123 0.000 1.130 64 N CA -0.019 52.983 53.050 -0.079 0.000 0.861 64 N CB 0.648 39.093 38.487 -0.071 0.000 1.005 64 N HN 0.157 nan 8.380 nan 0.000 0.507 65 R N 1.205 121.578 120.500 -0.213 0.000 2.532 65 R HA 0.426 4.887 4.340 0.201 0.000 0.295 65 R C -2.103 174.130 176.300 -0.112 0.000 0.968 65 R CA -1.414 54.488 56.100 -0.330 0.000 0.916 65 R CB 1.123 30.991 30.300 -0.720 0.000 1.124 65 R HN 0.034 nan 8.270 nan 0.000 0.463 66 P HA 0.043 nan 4.420 nan 0.000 0.273 66 P C -0.419 176.936 177.300 0.091 0.000 1.250 66 P CA -0.355 62.825 63.100 0.134 0.000 0.793 66 P CB 0.654 32.535 31.700 0.303 0.000 1.011 67 L N 1.144 122.458 121.223 0.151 0.000 2.597 67 L HA 0.032 4.493 4.340 0.201 0.000 0.271 67 L C 1.563 178.502 176.870 0.115 0.000 1.157 67 L CA -0.189 54.733 54.840 0.136 0.000 0.928 67 L CB -0.419 41.746 42.059 0.177 0.000 1.216 67 L HN 0.386 nan 8.230 nan 0.000 0.481 68 K N 3.313 123.760 120.400 0.078 0.000 2.355 68 K HA 0.024 4.465 4.320 0.201 0.000 0.270 68 K C 0.041 176.658 176.600 0.029 0.000 1.003 68 K CA -0.411 55.914 56.287 0.064 0.000 0.957 68 K CB 0.793 33.319 32.500 0.044 0.000 0.939 68 K HN 0.586 nan 8.250 nan 0.000 0.482 69 D N 0.063 120.483 120.400 0.033 0.000 3.059 69 D HA -0.174 4.586 4.640 0.201 0.000 0.220 69 D C -0.522 175.761 176.300 -0.029 0.000 1.169 69 D CA 1.160 55.157 54.000 -0.005 0.000 0.902 69 D CB -0.602 40.181 40.800 -0.028 0.000 1.116 69 D HN 0.624 nan 8.370 nan 0.000 0.417 70 R N -0.451 120.044 120.500 -0.008 0.000 2.807 70 R HA 0.668 5.128 4.340 0.201 0.000 0.276 70 R C 0.136 176.400 176.300 -0.061 0.000 0.979 70 R CA -0.816 55.268 56.100 -0.026 0.000 0.928 70 R CB 1.648 31.939 30.300 -0.016 0.000 1.191 70 R HN -0.064 nan 8.270 nan 0.000 0.471 71 I N 2.080 122.574 120.570 -0.126 0.000 2.452 71 I HA 0.069 4.359 4.170 0.201 0.000 0.287 71 I C -0.036 176.100 176.117 0.033 0.000 1.079 71 I CA 0.311 61.446 61.300 -0.275 0.000 1.387 71 I CB 0.398 38.316 38.000 -0.137 0.000 1.404 71 I HN 0.351 nan 8.210 nan 0.000 0.522 72 N N 8.071 126.936 118.700 0.275 0.000 2.444 72 N HA 0.489 5.349 4.740 0.201 0.000 0.262 72 N C -0.830 174.827 175.510 0.244 0.000 0.974 72 N CA -0.516 52.734 53.050 0.333 0.000 0.933 72 N CB 1.908 40.669 38.487 0.456 0.000 1.137 72 N HN 0.396 nan 8.380 nan 0.000 0.498 73 I N 2.357 123.030 120.570 0.173 0.000 2.377 73 I HA 0.344 4.634 4.170 0.201 0.000 0.293 73 I C -0.178 175.942 176.117 0.005 0.000 0.987 73 I CA -0.944 60.422 61.300 0.110 0.000 1.185 73 I CB 1.868 39.937 38.000 0.116 0.000 1.341 73 I HN 0.030 nan 8.210 nan 0.000 0.455 74 V N 6.971 126.819 119.914 -0.110 0.000 2.513 74 V HA 0.429 4.670 4.120 0.201 0.000 0.299 74 V C -0.005 176.039 176.094 -0.084 0.000 1.035 74 V CA -0.665 61.538 62.300 -0.163 0.000 0.889 74 V CB 1.970 33.522 31.823 -0.452 0.000 0.988 74 V HN 0.465 nan 8.190 nan 0.000 0.440 75 L N 3.752 124.954 121.223 -0.036 0.000 2.275 75 L HA 0.741 5.202 4.340 0.201 0.000 0.288 75 L C 0.111 176.979 176.870 -0.004 0.000 1.046 75 L CA 0.118 54.950 54.840 -0.013 0.000 0.805 75 L CB 1.550 43.609 42.059 0.001 0.000 1.193 75 L HN 0.709 nan 8.230 nan 0.000 0.426 76 S N 1.954 117.654 115.700 0.000 0.000 2.543 76 S HA 0.403 4.994 4.470 0.201 0.000 0.273 76 S C 0.139 174.748 174.600 0.015 0.000 1.152 76 S CA -0.747 57.463 58.200 0.018 0.000 0.910 76 S CB 1.611 64.829 63.200 0.030 0.000 1.105 76 S HN 0.716 nan 8.310 nan 0.000 0.465 77 R N 1.868 122.380 120.500 0.019 0.000 2.317 77 R HA 0.250 4.711 4.340 0.201 0.000 0.208 77 R C 0.823 177.132 176.300 0.015 0.000 0.914 77 R CA 0.420 56.529 56.100 0.015 0.000 1.060 77 R CB 0.296 30.605 30.300 0.015 0.000 1.015 77 R HN 0.655 nan 8.270 nan 0.000 0.498 78 E N -0.073 120.139 120.200 0.020 0.000 2.414 78 E HA 0.159 4.629 4.350 0.201 0.000 0.208 78 E C -0.055 176.557 176.600 0.019 0.000 0.820 78 E CA -0.211 56.200 56.400 0.018 0.000 1.143 78 E CB 0.537 30.248 29.700 0.019 0.000 1.150 78 E HN 0.067 nan 8.360 nan 0.000 0.540 79 L N 1.905 123.144 121.223 0.028 0.000 2.485 79 L HA 0.010 4.471 4.340 0.201 0.000 0.275 79 L C 1.083 177.960 176.870 0.013 0.000 1.207 79 L CA 0.179 55.035 54.840 0.028 0.000 0.855 79 L CB 0.373 42.456 42.059 0.041 0.000 1.114 79 L HN -0.065 nan 8.230 nan 0.000 0.485 80 K N 0.765 121.171 120.400 0.010 0.000 2.348 80 K HA 0.092 4.532 4.320 0.201 0.000 0.194 80 K C 0.058 176.658 176.600 0.000 0.000 1.052 80 K CA 0.333 56.623 56.287 0.005 0.000 1.004 80 K CB 0.456 32.959 32.500 0.005 0.000 0.873 80 K HN 0.649 nan 8.250 nan 0.000 0.523 81 E N 0.467 120.665 120.200 -0.004 0.000 2.317 81 E HA 0.346 4.817 4.350 0.201 0.000 0.270 81 E C -2.681 173.895 176.600 -0.041 0.000 0.885 81 E CA -2.558 53.832 56.400 -0.016 0.000 0.760 81 E CB 1.849 31.542 29.700 -0.010 0.000 1.227 81 E HN -0.264 nan 8.360 nan 0.000 0.434 82 P HA 0.108 nan 4.420 nan 0.000 0.265 82 P C -2.449 174.757 177.300 -0.156 0.000 1.187 82 P CA -0.666 62.338 63.100 -0.159 0.000 0.766 82 P CB -0.392 31.192 31.700 -0.193 0.000 0.820 83 P HA -0.003 nan 4.420 nan 0.000 0.266 83 P C 0.009 177.281 177.300 -0.047 0.000 1.186 83 P CA 0.095 63.129 63.100 -0.110 0.000 0.767 83 P CB 0.327 31.743 31.700 -0.472 0.000 0.820 84 R N 2.263 122.836 120.500 0.121 0.000 2.504 84 R HA 0.267 4.727 4.340 0.201 0.000 0.291 84 R C 1.410 177.820 176.300 0.184 0.000 0.974 84 R CA 1.733 57.896 56.100 0.105 0.000 1.077 84 R CB -1.255 29.117 30.300 0.120 0.000 0.926 84 R HN 0.799 nan 8.270 nan 0.000 0.407 85 G N 1.950 110.786 108.800 0.060 0.000 2.258 85 G HA2 -0.251 3.829 3.960 0.201 0.000 0.233 85 G HA3 -0.251 3.829 3.960 0.201 0.000 0.233 85 G C 0.120 175.007 174.900 -0.023 0.000 1.006 85 G CA 0.013 45.167 45.100 0.089 0.000 0.620 85 G HN 0.987 nan 8.290 nan 0.000 0.511 86 A N 0.286 122.978 122.820 -0.213 0.000 2.354 86 A HA 0.684 5.124 4.320 0.201 0.000 0.269 86 A C 1.072 178.390 177.584 -0.444 0.000 1.109 86 A CA 0.497 52.240 52.037 -0.489 0.000 0.800 86 A CB 0.199 18.603 19.000 -0.993 0.000 1.045 86 A HN 0.414 nan 8.150 nan 0.000 0.489 87 H N 0.928 119.857 119.070 -0.235 0.000 2.372 87 H HA 0.117 4.807 4.556 0.224 0.000 0.301 87 H C -0.571 174.287 175.328 -0.782 0.000 1.065 87 H CA 1.315 57.098 56.048 -0.441 0.000 1.364 87 H CB 0.156 29.718 29.762 -0.334 0.000 1.406 87 H HN 0.611 nan 8.280 nan 0.000 0.521 88 F N -0.116 119.836 119.950 0.005 0.000 2.613 88 F HA 0.380 5.017 4.527 0.184 0.000 0.310 88 F C -0.396 175.339 175.800 -0.109 0.000 1.085 88 F CA -0.796 57.180 58.000 -0.041 0.000 0.945 88 F CB 2.564 41.558 39.000 -0.010 0.000 1.298 88 F HN -0.187 nan 8.300 nan 0.000 0.455 89 L N 2.448 123.734 121.223 0.106 0.000 2.329 89 L HA 0.940 5.400 4.340 0.201 0.000 0.279 89 L C -1.263 175.633 176.870 0.042 0.000 1.014 89 L CA -0.451 54.395 54.840 0.008 0.000 0.814 89 L CB 1.467 43.506 42.059 -0.034 0.000 1.257 89 L HN 0.825 nan 8.230 nan 0.000 0.424 90 A N 4.258 127.085 122.820 0.011 0.000 2.414 90 A HA 0.428 4.869 4.320 0.201 0.000 0.306 90 A C 0.129 177.712 177.584 -0.001 0.000 1.054 90 A CA -0.656 51.384 52.037 0.004 0.000 0.724 90 A CB 1.529 20.526 19.000 -0.006 0.000 1.267 90 A HN 0.847 nan 8.150 nan 0.000 0.418 91 K N 0.165 120.565 120.400 0.000 0.000 2.444 91 K HA 0.185 4.626 4.320 0.201 0.000 0.193 91 K C 0.205 176.806 176.600 0.003 0.000 1.024 91 K CA 1.036 57.325 56.287 0.002 0.000 1.077 91 K CB -0.051 32.451 32.500 0.004 0.000 0.833 91 K HN 0.787 nan 8.250 nan 0.000 0.517 92 S N -0.695 115.005 115.700 -0.000 0.000 2.565 92 S HA 0.199 4.790 4.470 0.201 0.000 0.269 92 S C 0.212 174.811 174.600 -0.001 0.000 1.153 92 S CA -1.029 57.172 58.200 0.001 0.000 0.835 92 S CB 1.208 64.409 63.200 0.001 0.000 1.122 92 S HN 0.046 nan 8.310 nan 0.000 0.462 93 L N 1.548 122.773 121.223 0.004 0.000 2.046 93 L HA 0.045 4.505 4.340 0.201 0.000 0.208 93 L C 1.574 178.443 176.870 -0.001 0.000 1.077 93 L CA 2.370 57.213 54.840 0.005 0.000 0.747 93 L CB -1.313 40.755 42.059 0.014 0.000 0.896 93 L HN 0.880 nan 8.230 nan 0.000 0.432 94 D N -0.416 119.984 120.400 -0.001 0.000 2.116 94 D HA -0.221 4.539 4.640 0.201 0.000 0.193 94 D C 1.723 178.014 176.300 -0.016 0.000 0.998 94 D CA 1.625 55.622 54.000 -0.006 0.000 0.836 94 D CB -0.281 40.517 40.800 -0.003 0.000 0.951 94 D HN 0.389 nan 8.370 nan 0.000 0.449 95 D N 0.084 120.473 120.400 -0.017 0.000 2.104 95 D HA -0.120 4.641 4.640 0.201 0.000 0.194 95 D C 2.121 178.393 176.300 -0.046 0.000 0.994 95 D CA 1.459 55.442 54.000 -0.028 0.000 0.830 95 D CB -0.560 40.228 40.800 -0.021 0.000 0.959 95 D HN 0.207 nan 8.370 nan 0.000 0.452 96 A N 0.602 123.399 122.820 -0.039 0.000 1.883 96 A HA -0.166 4.274 4.320 0.201 0.000 0.217 96 A C 2.389 179.934 177.584 -0.064 0.000 1.186 96 A CA 1.192 53.197 52.037 -0.054 0.000 0.624 96 A CB -0.874 18.111 19.000 -0.025 0.000 0.822 96 A HN 0.243 nan 8.150 nan 0.000 0.444 97 L N -1.789 119.410 121.223 -0.040 0.000 2.093 97 L HA -0.155 4.305 4.340 0.201 0.000 0.208 97 L C 2.840 179.680 176.870 -0.050 0.000 1.085 97 L CA 1.370 56.187 54.840 -0.038 0.000 0.755 97 L CB -0.442 41.606 42.059 -0.019 0.000 0.904 97 L HN 0.255 nan 8.230 nan 0.000 0.435 98 R N 0.039 120.510 120.500 -0.049 0.000 2.073 98 R HA -0.177 4.284 4.340 0.201 0.000 0.234 98 R C 2.083 178.336 176.300 -0.079 0.000 1.134 98 R CA 1.249 57.317 56.100 -0.052 0.000 0.952 98 R CB -0.807 29.468 30.300 -0.042 0.000 0.850 98 R HN 0.144 nan 8.270 nan 0.000 0.433 99 L N 0.584 121.740 121.223 -0.112 0.000 2.013 99 L HA -0.141 4.320 4.340 0.201 0.000 0.212 99 L C 1.836 178.595 176.870 -0.185 0.000 1.073 99 L CA 1.811 56.543 54.840 -0.180 0.000 0.753 99 L CB -0.460 41.435 42.059 -0.274 0.000 0.890 99 L HN 0.216 nan 8.230 nan 0.000 0.432 100 I N -0.523 119.954 120.570 -0.155 0.000 2.454 100 I HA -0.228 4.062 4.170 0.201 0.000 0.254 100 I C 1.984 178.047 176.117 -0.090 0.000 1.156 100 I CA 1.173 62.396 61.300 -0.128 0.000 1.433 100 I CB -0.209 37.736 38.000 -0.091 0.000 1.082 100 I HN 0.322 nan 8.210 nan 0.000 0.432 101 E N 0.379 120.534 120.200 -0.075 0.000 2.476 101 E HA -0.006 4.465 4.350 0.201 0.000 0.191 101 E C 0.341 176.911 176.600 -0.050 0.000 1.064 101 E CA 0.016 56.384 56.400 -0.053 0.000 0.866 101 E CB 0.133 29.809 29.700 -0.040 0.000 0.952 101 E HN 0.239 nan 8.360 nan 0.000 0.492 102 Q N 0.146 119.907 119.800 -0.066 0.000 2.352 102 Q HA 0.073 4.533 4.340 0.201 0.000 0.260 102 Q C -1.719 174.256 176.000 -0.040 0.000 0.976 102 Q CA -1.745 54.026 55.803 -0.054 0.000 0.881 102 Q CB 0.485 29.182 28.738 -0.069 0.000 1.235 102 Q HN 0.047 nan 8.270 nan 0.000 0.419 103 P HA -0.201 nan 4.420 nan 0.000 0.216 103 P C 0.956 178.249 177.300 -0.012 0.000 1.150 103 P CA 1.375 64.465 63.100 -0.017 0.000 0.837 103 P CB 0.197 31.891 31.700 -0.011 0.000 0.786 104 E N -0.658 119.536 120.200 -0.010 0.000 2.409 104 E HA -0.118 4.353 4.350 0.201 0.000 0.198 104 E C 1.220 177.824 176.600 0.006 0.000 1.024 104 E CA 0.861 57.264 56.400 0.003 0.000 0.861 104 E CB -0.699 29.010 29.700 0.015 0.000 0.788 104 E HN 0.191 nan 8.360 nan 0.000 0.521 105 L N 0.344 121.558 121.223 -0.016 0.000 2.616 105 L HA 0.305 4.765 4.340 0.201 0.000 0.229 105 L C 2.179 179.040 176.870 -0.015 0.000 1.110 105 L CA 0.617 55.447 54.840 -0.017 0.000 0.884 105 L CB -0.455 41.568 42.059 -0.061 0.000 1.115 105 L HN 0.132 nan 8.230 nan 0.000 0.481 106 A N -1.029 121.782 122.820 -0.015 0.000 1.877 106 A HA -0.203 4.237 4.320 0.201 0.000 0.216 106 A C 2.480 180.059 177.584 -0.007 0.000 1.186 106 A CA 1.924 53.953 52.037 -0.013 0.000 0.620 106 A CB -0.590 18.403 19.000 -0.012 0.000 0.822 106 A HN 0.338 nan 8.150 nan 0.000 0.443 107 S N -0.996 114.702 115.700 -0.002 0.000 2.507 107 S HA -0.067 4.523 4.470 0.201 0.000 0.235 107 S C 1.662 176.263 174.600 0.002 0.000 0.988 107 S CA 1.324 59.525 58.200 0.001 0.000 0.944 107 S CB -0.224 62.979 63.200 0.004 0.000 0.762 107 S HN 0.562 nan 8.310 nan 0.000 0.526 108 K N -0.018 120.384 120.400 0.003 0.000 2.365 108 K HA 0.268 4.708 4.320 0.201 0.000 0.195 108 K C -0.144 176.456 176.600 -0.000 0.000 1.079 108 K CA 0.267 56.557 56.287 0.006 0.000 0.979 108 K CB 0.779 33.291 32.500 0.020 0.000 0.929 108 K HN 0.191 nan 8.250 nan 0.000 0.523 109 V N 2.142 122.053 119.914 -0.004 0.000 2.540 109 V HA 0.098 4.339 4.120 0.201 0.000 0.302 109 V C 0.071 176.161 176.094 -0.007 0.000 1.035 109 V CA -0.498 61.798 62.300 -0.006 0.000 0.873 109 V CB 2.029 33.843 31.823 -0.014 0.000 0.992 109 V HN 0.060 nan 8.190 nan 0.000 0.428 110 D N 3.271 123.671 120.400 0.000 0.000 2.685 110 D HA 0.306 5.066 4.640 0.201 0.000 0.254 110 D C 0.596 176.888 176.300 -0.014 0.000 1.414 110 D CA 0.392 54.391 54.000 -0.001 0.000 1.145 110 D CB 0.268 41.075 40.800 0.011 0.000 0.941 110 D HN 0.441 nan 8.370 nan 0.000 0.250 111 M N 0.776 120.380 119.600 0.006 0.000 2.274 111 M HA 0.331 4.931 4.480 0.201 0.000 0.344 111 M C -0.673 175.576 176.300 -0.084 0.000 1.161 111 M CA -0.644 54.611 55.300 -0.075 0.000 1.126 111 M CB 2.249 34.827 32.600 -0.036 0.000 1.522 111 M HN -0.124 nan 8.290 nan 0.000 0.461 112 V N 2.139 121.912 119.914 -0.236 0.000 2.398 112 V HA 0.314 4.554 4.120 0.201 0.000 0.286 112 V C -1.257 174.626 176.094 -0.351 0.000 1.026 112 V CA -0.460 61.741 62.300 -0.166 0.000 0.868 112 V CB 0.851 32.614 31.823 -0.101 0.000 0.982 112 V HN 0.763 nan 8.190 nan 0.000 0.443 113 W N 4.988 126.276 121.300 -0.021 0.000 2.532 113 W HA 0.628 5.227 4.660 -0.103 0.000 0.321 113 W C -0.472 176.088 176.519 0.068 0.000 1.037 113 W CA -0.675 56.666 57.345 -0.006 0.000 1.220 113 W CB 1.461 30.864 29.460 -0.094 0.000 1.361 113 W HN 0.268 nan 8.180 nan 0.000 0.468 114 I N 5.178 125.939 120.570 0.318 0.000 2.312 114 I HA 0.072 4.362 4.170 0.201 0.000 0.291 114 I C 0.841 177.209 176.117 0.419 0.000 1.031 114 I CA -0.498 60.980 61.300 0.296 0.000 1.293 114 I CB 0.709 38.880 38.000 0.285 0.000 1.403 114 I HN 0.488 nan 8.210 nan 0.000 0.484 115 V N 3.334 123.427 119.914 0.299 0.000 3.427 115 V HA 0.769 5.009 4.120 0.201 0.000 0.305 115 V C 0.567 176.743 176.094 0.137 0.000 1.412 115 V CA 0.420 62.951 62.300 0.386 0.000 1.086 115 V CB -0.129 31.983 31.823 0.482 0.000 0.964 115 V HN 1.012 nan 8.190 nan 0.000 0.439 116 G N -1.046 107.569 108.800 -0.307 0.000 2.343 116 G HA2 0.467 4.548 3.960 0.201 0.000 0.562 116 G HA3 0.467 4.548 3.960 0.201 0.000 0.562 116 G C 0.124 174.808 174.900 -0.360 0.000 1.269 116 G CA -0.127 44.529 45.100 -0.739 0.000 1.011 116 G HN 2.202 nan 8.290 nan 0.000 0.498 117 G N -1.621 107.031 108.800 -0.246 0.000 3.402 117 G HA2 0.280 4.360 3.960 0.201 0.000 0.686 117 G HA3 0.280 4.360 3.960 0.201 0.000 0.686 117 G C 0.950 175.743 174.900 -0.178 0.000 0.983 117 G CA 0.647 45.648 45.100 -0.165 0.000 0.821 117 G HN 1.932 nan 8.290 nan 0.000 0.500 118 S N 1.246 116.980 115.700 0.057 0.000 2.372 118 S HA -0.242 4.348 4.470 0.201 0.000 0.227 118 S C 2.830 177.487 174.600 0.095 0.000 1.044 118 S CA 2.638 60.945 58.200 0.179 0.000 1.050 118 S CB -0.286 63.010 63.200 0.160 0.000 0.901 118 S HN 1.938 nan 8.310 nan 0.000 0.447 119 S N 0.888 116.612 115.700 0.040 0.000 2.461 119 S HA 0.026 4.616 4.470 0.201 0.000 0.228 119 S C 1.785 176.392 174.600 0.011 0.000 1.005 119 S CA 0.740 58.957 58.200 0.028 0.000 0.942 119 S CB -0.474 62.741 63.200 0.026 0.000 0.776 119 S HN 0.303 nan 8.310 nan 0.000 0.514 120 V N 0.759 120.651 119.914 -0.037 0.000 2.323 120 V HA -0.128 4.112 4.120 0.201 0.000 0.244 120 V C 2.205 178.302 176.094 0.005 0.000 1.041 120 V CA 1.628 63.896 62.300 -0.054 0.000 1.025 120 V CB -1.243 30.509 31.823 -0.118 0.000 0.656 120 V HN 0.503 nan 8.190 nan 0.000 0.451 121 Y N 0.623 120.959 120.300 0.061 0.000 2.128 121 Y HA -0.337 4.329 4.550 0.194 0.000 0.284 121 Y C 2.895 178.753 175.900 -0.070 0.000 1.154 121 Y CA 1.835 59.950 58.100 0.025 0.000 1.149 121 Y CB -0.346 38.094 38.460 -0.034 0.000 0.976 121 Y HN 0.245 nan 8.280 nan 0.000 0.505 122 Q N 0.209 120.052 119.800 0.072 0.000 2.045 122 Q HA -0.251 4.209 4.340 0.201 0.000 0.206 122 Q C 2.146 178.167 176.000 0.034 0.000 0.991 122 Q CA 2.063 57.868 55.803 0.002 0.000 0.851 122 Q CB -0.211 28.529 28.738 0.004 0.000 0.911 122 Q HN 0.545 nan 8.270 nan 0.000 0.418 123 E N 0.072 120.299 120.200 0.045 0.000 2.077 123 E HA -0.193 4.278 4.350 0.201 0.000 0.193 123 E C 2.053 178.690 176.600 0.063 0.000 0.989 123 E CA 0.915 57.341 56.400 0.045 0.000 0.800 123 E CB -0.176 29.544 29.700 0.034 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 A N 1.353 124.226 122.820 0.089 0.000 1.883 124 A HA -0.205 4.235 4.320 0.201 0.000 0.217 124 A C 2.170 179.831 177.584 0.129 0.000 1.186 124 A CA 1.694 53.799 52.037 0.113 0.000 0.624 124 A CB -0.541 18.557 19.000 0.163 0.000 0.822 124 A HN 0.156 nan 8.150 nan 0.000 0.444 125 M N -0.239 119.443 119.600 0.135 0.000 2.476 125 M HA -0.065 4.536 4.480 0.201 0.000 0.262 125 M C 1.153 177.537 176.300 0.140 0.000 1.079 125 M CA 0.640 56.045 55.300 0.175 0.000 1.104 125 M CB -0.289 32.385 32.600 0.123 0.000 1.409 125 M HN 0.324 nan 8.290 nan 0.000 0.467 126 N N 0.072 118.823 118.700 0.086 0.000 2.512 126 N HA -0.027 4.833 4.740 0.201 0.000 0.183 126 N C 0.205 175.746 175.510 0.051 0.000 1.073 126 N CA 0.601 53.686 53.050 0.058 0.000 0.911 126 N CB -0.014 38.497 38.487 0.040 0.000 0.964 126 N HN 0.341 nan 8.380 nan 0.000 0.447 127 Q N 1.393 121.231 119.800 0.063 0.000 2.352 127 Q HA 0.215 4.675 4.340 0.201 0.000 0.260 127 Q C -1.930 174.094 176.000 0.040 0.000 0.976 127 Q CA -1.330 54.503 55.803 0.050 0.000 0.881 127 Q CB 0.173 28.944 28.738 0.056 0.000 1.235 127 Q HN 0.237 nan 8.270 nan 0.000 0.419 128 P HA 0.341 nan 4.420 nan 0.000 0.276 128 P C 0.138 177.454 177.300 0.027 0.000 1.252 128 P CA 0.149 63.258 63.100 0.015 0.000 0.802 128 P CB 0.728 32.432 31.700 0.008 0.000 1.035 129 G N -0.203 108.610 108.800 0.020 0.000 2.760 129 G HA2 -0.200 3.880 3.960 0.201 0.000 0.246 129 G HA3 -0.200 3.880 3.960 0.201 0.000 0.246 129 G C -0.703 174.259 174.900 0.102 0.000 1.359 129 G CA -0.474 44.655 45.100 0.048 0.000 0.861 129 G HN 0.912 nan 8.290 nan 0.000 0.541 130 H N -0.192 118.883 119.070 0.008 0.000 3.082 130 H HA 0.553 5.238 4.556 0.214 0.000 0.275 130 H C 0.096 175.448 175.328 0.040 0.000 1.032 130 H CA 0.107 56.167 56.048 0.019 0.000 1.477 130 H CB 0.130 29.902 29.762 0.017 0.000 1.520 130 H HN 0.517 nan 8.280 nan 0.000 0.521 131 L N 5.952 127.392 121.223 0.361 0.000 2.346 131 L HA 0.509 4.969 4.340 0.201 0.000 0.276 131 L C -0.033 177.007 176.870 0.284 0.000 1.006 131 L CA -0.495 54.498 54.840 0.254 0.000 0.817 131 L CB 1.387 43.635 42.059 0.315 0.000 1.272 131 L HN 0.582 nan 8.230 nan 0.000 0.421 132 R N 4.109 124.694 120.500 0.141 0.000 2.670 132 R HA 0.680 5.140 4.340 0.201 0.000 0.289 132 R C -1.498 174.862 176.300 0.100 0.000 0.965 132 R CA -0.851 55.300 56.100 0.085 0.000 0.899 132 R CB 1.928 32.202 30.300 -0.044 0.000 1.173 132 R HN 0.466 nan 8.270 nan 0.000 0.456 133 L N 3.552 124.785 121.223 0.018 0.000 2.294 133 L HA 0.454 4.914 4.340 0.201 0.000 0.283 133 L C -0.924 175.929 176.870 -0.028 0.000 1.015 133 L CA -0.552 54.316 54.840 0.047 0.000 0.831 133 L CB 0.794 42.801 42.059 -0.087 0.000 1.217 133 L HN 0.448 nan 8.230 nan 0.000 0.420 134 F N 3.289 123.325 119.950 0.144 0.000 2.335 134 F HA 0.344 5.013 4.527 0.237 0.000 0.365 134 F C 0.194 176.099 175.800 0.175 0.000 1.122 134 F CA -0.529 57.593 58.000 0.203 0.000 1.151 134 F CB 1.295 40.491 39.000 0.326 0.000 1.282 134 F HN 0.066 nan 8.300 nan 0.000 0.513 135 V N 2.831 122.880 119.914 0.226 0.000 2.357 135 V HA 0.305 4.545 4.120 0.201 0.000 0.284 135 V C 0.051 176.235 176.094 0.149 0.000 1.018 135 V CA -0.729 61.617 62.300 0.078 0.000 0.841 135 V CB 1.595 33.411 31.823 -0.011 0.000 0.991 135 V HN 0.620 nan 8.190 nan 0.000 0.437 136 T N 6.023 120.657 114.554 0.132 0.000 2.723 136 T HA 0.305 4.776 4.350 0.201 0.000 0.297 136 T C 0.311 174.982 174.700 -0.049 0.000 0.925 136 T CA -0.519 61.635 62.100 0.089 0.000 1.030 136 T CB 0.125 69.067 68.868 0.124 0.000 0.905 136 T HN 0.373 nan 8.240 nan 0.000 0.502 137 R N 3.611 124.077 120.500 -0.056 0.000 2.248 137 R HA 0.228 4.688 4.340 0.201 0.000 0.337 137 R C -0.181 176.065 176.300 -0.089 0.000 1.106 137 R CA -0.582 55.480 56.100 -0.063 0.000 0.959 137 R CB 0.079 30.360 30.300 -0.032 0.000 1.075 137 R HN 0.506 nan 8.270 nan 0.000 0.480 138 I N 5.218 125.697 120.570 -0.152 0.000 2.363 138 I HA 0.079 4.370 4.170 0.201 0.000 0.292 138 I C 1.212 177.309 176.117 -0.032 0.000 1.075 138 I CA -0.187 61.011 61.300 -0.171 0.000 1.333 138 I CB 0.316 38.025 38.000 -0.484 0.000 1.415 138 I HN 0.395 nan 8.210 nan 0.000 0.502 139 M N 6.467 126.064 119.600 -0.005 0.000 3.663 139 M HA 0.213 4.813 4.480 0.201 0.000 0.198 139 M C 0.137 176.438 176.300 0.001 0.000 1.365 139 M CA 0.386 55.683 55.300 -0.006 0.000 1.595 139 M CB -0.403 32.180 32.600 -0.029 0.000 1.120 139 M HN 0.561 nan 8.290 nan 0.000 0.522 140 Q N 0.307 120.119 119.800 0.020 0.000 2.527 140 Q HA 0.299 4.760 4.340 0.201 0.000 0.280 140 Q C -1.393 174.574 176.000 -0.054 0.000 0.977 140 Q CA -0.630 55.136 55.803 -0.061 0.000 0.837 140 Q CB 2.351 31.025 28.738 -0.106 0.000 1.454 140 Q HN 0.400 nan 8.270 nan 0.000 0.387 141 E N 1.648 121.750 120.200 -0.163 0.000 2.313 141 E HA 0.413 4.884 4.350 0.201 0.000 0.276 141 E C -1.212 175.213 176.600 -0.291 0.000 1.031 141 E CA 0.051 56.401 56.400 -0.082 0.000 0.857 141 E CB 0.870 30.546 29.700 -0.040 0.000 1.040 141 E HN 0.253 nan 8.360 nan 0.000 0.408 142 F N 0.837 120.882 119.950 0.160 0.000 2.569 142 F HA 0.138 4.786 4.527 0.203 0.000 0.312 142 F C 0.178 176.042 175.800 0.107 0.000 1.109 142 F CA -1.063 57.026 58.000 0.150 0.000 0.919 142 F CB 1.762 40.907 39.000 0.242 0.000 1.211 142 F HN 0.368 nan 8.300 nan 0.000 0.446 143 E N 1.888 122.237 120.200 0.248 0.000 2.585 143 E HA 0.249 4.719 4.350 0.201 0.000 0.252 143 E C -1.036 175.610 176.600 0.077 0.000 0.981 143 E CA 0.599 57.087 56.400 0.147 0.000 0.943 143 E CB 0.349 30.110 29.700 0.102 0.000 0.923 143 E HN 0.524 nan 8.360 nan 0.000 0.486 144 S N 4.010 119.730 115.700 0.033 0.000 2.536 144 S HA 0.177 4.768 4.470 0.201 0.000 0.287 144 S C -0.305 174.144 174.600 -0.252 0.000 1.101 144 S CA -0.873 57.214 58.200 -0.187 0.000 0.950 144 S CB 1.682 64.671 63.200 -0.351 0.000 1.056 144 S HN 0.665 nan 8.310 nan 0.000 0.481 145 D N 1.210 121.420 120.400 -0.317 0.000 2.259 145 D HA 0.062 4.823 4.640 0.201 0.000 0.216 145 D C 0.668 176.811 176.300 -0.263 0.000 0.961 145 D CA 1.074 54.962 54.000 -0.186 0.000 0.878 145 D CB 0.607 41.325 40.800 -0.137 0.000 1.009 145 D HN 0.557 nan 8.370 nan 0.000 0.490 146 T N -1.118 113.128 114.554 -0.513 0.000 2.909 146 T HA 0.562 5.032 4.350 0.201 0.000 0.299 146 T C -1.497 172.905 174.700 -0.496 0.000 1.073 146 T CA -0.648 61.286 62.100 -0.278 0.000 0.999 146 T CB 1.111 69.935 68.868 -0.074 0.000 1.098 146 T HN -0.184 nan 8.240 nan 0.000 0.477 147 F N 1.862 121.892 119.950 0.134 0.000 2.599 147 F HA 0.639 5.286 4.527 0.201 0.000 0.311 147 F C -0.642 175.289 175.800 0.218 0.000 1.076 147 F CA -1.243 56.858 58.000 0.169 0.000 0.937 147 F CB 1.715 40.786 39.000 0.119 0.000 1.282 147 F HN 0.616 nan 8.300 nan 0.000 0.460 148 F N 3.657 123.774 119.950 0.278 0.000 2.412 148 F HA 0.533 5.177 4.527 0.196 0.000 0.348 148 F C -2.083 173.783 175.800 0.110 0.000 1.102 148 F CA -2.401 55.684 58.000 0.143 0.000 1.196 148 F CB 0.651 39.658 39.000 0.011 0.000 1.144 148 F HN 0.193 nan 8.300 nan 0.000 0.541 149 P HA 0.003 nan 4.420 nan 0.000 0.268 149 P C -1.294 175.908 177.300 -0.162 0.000 1.208 149 P CA -0.175 62.731 63.100 -0.323 0.000 0.777 149 P CB 0.260 31.701 31.700 -0.431 0.000 0.875 150 E N 1.894 122.063 120.200 -0.052 0.000 2.481 150 E HA 0.007 4.477 4.350 0.201 0.000 0.263 150 E C -0.815 175.772 176.600 -0.022 0.000 0.992 150 E CA 0.179 56.577 56.400 -0.004 0.000 0.938 150 E CB -0.139 29.563 29.700 0.002 0.000 0.933 150 E HN 0.268 nan 8.360 nan 0.000 0.453 151 I N 3.125 123.679 120.570 -0.027 0.000 2.291 151 I HA 0.067 4.357 4.170 0.201 0.000 0.290 151 I C -0.018 176.118 176.117 0.033 0.000 1.050 151 I CA -0.605 60.633 61.300 -0.103 0.000 1.245 151 I CB 0.742 38.529 38.000 -0.355 0.000 1.405 151 I HN 0.589 nan 8.210 nan 0.000 0.478 152 D N 7.005 127.507 120.400 0.170 0.000 2.342 152 D HA 0.074 4.835 4.640 0.201 0.000 0.260 152 D C 1.000 177.423 176.300 0.205 0.000 1.278 152 D CA 0.147 54.245 54.000 0.164 0.000 0.910 152 D CB 1.014 41.902 40.800 0.146 0.000 1.079 152 D HN 0.468 nan 8.370 nan 0.000 0.496 153 L N 3.104 124.413 121.223 0.143 0.000 2.456 153 L HA 0.007 4.467 4.340 0.201 0.000 0.224 153 L C 2.289 179.226 176.870 0.112 0.000 1.148 153 L CA 0.699 55.634 54.840 0.159 0.000 0.825 153 L CB -0.103 42.038 42.059 0.136 0.000 0.937 153 L HN 0.460 nan 8.230 nan 0.000 0.450 154 G N -0.094 108.751 108.800 0.074 0.000 2.448 154 G HA2 -0.207 3.874 3.960 0.201 0.000 0.218 154 G HA3 -0.207 3.874 3.960 0.201 0.000 0.218 154 G C 1.737 176.636 174.900 -0.000 0.000 1.135 154 G CA 0.339 45.459 45.100 0.034 0.000 0.784 154 G HN 0.284 nan 8.290 nan 0.000 0.543 155 K N -1.077 119.310 120.400 -0.021 0.000 2.214 155 K HA 0.169 4.609 4.320 0.201 0.000 0.201 155 K C -0.379 176.038 176.600 -0.305 0.000 1.049 155 K CA -0.122 56.052 56.287 -0.188 0.000 0.978 155 K CB 0.146 32.489 32.500 -0.261 0.000 0.842 155 K HN 0.274 nan 8.250 nan 0.000 0.474 156 Y N 2.681 123.027 120.300 0.077 0.000 2.335 156 Y HA 0.180 4.849 4.550 0.198 0.000 0.339 156 Y C -0.582 175.427 175.900 0.182 0.000 0.987 156 Y CA -0.973 57.208 58.100 0.136 0.000 1.140 156 Y CB 1.116 39.660 38.460 0.140 0.000 1.173 156 Y HN -0.060 nan 8.280 nan 0.000 0.486 157 K N 3.592 124.139 120.400 0.245 0.000 2.276 157 K HA 0.294 4.735 4.320 0.201 0.000 0.283 157 K C -0.586 176.091 176.600 0.129 0.000 1.044 157 K CA -0.675 55.710 56.287 0.162 0.000 0.944 157 K CB 1.231 33.776 32.500 0.075 0.000 1.012 157 K HN 0.568 nan 8.250 nan 0.000 0.472 158 L N 6.113 127.339 121.223 0.004 0.000 2.385 158 L HA 0.138 4.599 4.340 0.201 0.000 0.281 158 L C -0.550 176.206 176.870 -0.190 0.000 1.106 158 L CA -0.170 54.467 54.840 -0.338 0.000 0.856 158 L CB -0.025 41.828 42.059 -0.343 0.000 1.186 158 L HN 0.759 nan 8.230 nan 0.000 0.453 159 L N 8.199 129.306 121.223 -0.194 0.000 2.410 159 L HA 0.158 4.619 4.340 0.201 0.000 0.273 159 L C -0.875 175.961 176.870 -0.058 0.000 1.152 159 L CA -1.329 53.473 54.840 -0.064 0.000 0.855 159 L CB 0.361 42.427 42.059 0.011 0.000 1.129 159 L HN 0.504 nan 8.230 nan 0.000 0.463 160 P HA -0.103 nan 4.420 nan 0.000 0.219 160 P C -0.129 177.179 177.300 0.013 0.000 1.150 160 P CA 1.146 64.239 63.100 -0.012 0.000 0.814 160 P CB 0.284 31.983 31.700 -0.002 0.000 0.787 161 E N -2.400 117.828 120.200 0.046 0.000 2.445 161 E HA 0.478 4.949 4.350 0.201 0.000 0.279 161 E C -1.738 174.963 176.600 0.169 0.000 1.018 161 E CA -1.039 55.412 56.400 0.086 0.000 0.816 161 E CB 1.510 31.243 29.700 0.056 0.000 1.356 161 E HN -0.084 nan 8.360 nan 0.000 0.462 162 Y N 0.366 120.696 120.300 0.049 0.000 2.513 162 Y HA 0.368 5.033 4.550 0.191 0.000 0.340 162 Y C -2.766 173.198 175.900 0.106 0.000 1.055 162 Y CA -1.952 56.195 58.100 0.079 0.000 1.020 162 Y CB 2.331 40.847 38.460 0.094 0.000 1.301 162 Y HN 0.424 nan 8.280 nan 0.000 0.453 163 P HA 0.213 nan 4.420 nan 0.000 0.264 163 P C 0.448 177.780 177.300 0.055 0.000 1.193 163 P CA 1.948 64.960 63.100 -0.146 0.000 0.763 163 P CB 0.578 32.124 31.700 -0.256 0.000 0.810 164 G N 1.421 110.270 108.800 0.082 0.000 2.184 164 G HA2 -0.203 3.877 3.960 0.201 0.000 0.264 164 G HA3 -0.203 3.877 3.960 0.201 0.000 0.264 164 G C -0.022 174.985 174.900 0.178 0.000 0.975 164 G CA -0.059 45.105 45.100 0.107 0.000 0.642 164 G HN 0.541 nan 8.290 nan 0.000 0.536 165 V N 1.385 121.449 119.914 0.251 0.000 2.384 165 V HA 0.653 4.894 4.120 0.201 0.000 0.287 165 V C 0.412 176.637 176.094 0.220 0.000 1.020 165 V CA -0.868 61.611 62.300 0.298 0.000 0.850 165 V CB 1.545 33.623 31.823 0.425 0.000 0.987 165 V HN 0.258 nan 8.190 nan 0.000 0.436 166 L N 4.135 125.487 121.223 0.215 0.000 2.326 166 L HA 0.346 4.806 4.340 0.201 0.000 0.278 166 L C 1.325 178.317 176.870 0.202 0.000 1.092 166 L CA 0.648 55.598 54.840 0.184 0.000 0.810 166 L CB 1.839 43.998 42.059 0.166 0.000 1.153 166 L HN 0.818 nan 8.230 nan 0.000 0.439 167 S N -0.438 115.326 115.700 0.107 0.000 2.517 167 S HA 0.171 4.761 4.470 0.201 0.000 0.214 167 S C 0.487 175.079 174.600 -0.014 0.000 0.991 167 S CA -0.456 57.778 58.200 0.057 0.000 0.906 167 S CB -0.222 63.001 63.200 0.039 0.000 0.789 167 S HN 0.603 nan 8.310 nan 0.000 0.513 168 E N 2.057 122.246 120.200 -0.019 0.000 2.415 168 E HA 0.277 4.748 4.350 0.201 0.000 0.262 168 E C -0.397 176.107 176.600 -0.160 0.000 1.038 168 E CA -0.131 56.227 56.400 -0.071 0.000 0.921 168 E CB 0.491 30.160 29.700 -0.052 0.000 0.950 168 E HN 0.119 nan 8.360 nan 0.000 0.438 169 V N 3.854 123.661 119.914 -0.178 0.000 2.673 169 V HA -0.046 4.194 4.120 0.201 0.000 0.303 169 V C 0.392 176.279 176.094 -0.346 0.000 1.046 169 V CA 0.104 62.242 62.300 -0.271 0.000 1.126 169 V CB 0.380 32.081 31.823 -0.204 0.000 0.934 169 V HN 0.523 nan 8.190 nan 0.000 0.487 170 Q N 3.242 122.681 119.800 -0.602 0.000 2.297 170 Q HA 0.674 5.134 4.340 0.201 0.000 0.269 170 Q C -0.508 175.060 176.000 -0.719 0.000 1.051 170 Q CA -0.609 54.765 55.803 -0.715 0.000 0.869 170 Q CB 2.755 30.765 28.738 -1.212 0.000 1.346 170 Q HN 0.848 nan 8.270 nan 0.000 0.457 171 E N 0.456 120.395 120.200 -0.434 0.000 2.343 171 E HA 0.364 4.834 4.350 0.201 0.000 0.278 171 E C -1.696 174.922 176.600 0.030 0.000 0.910 171 E CA -0.169 56.115 56.400 -0.193 0.000 0.757 171 E CB 2.079 31.712 29.700 -0.112 0.000 1.218 171 E HN 0.573 nan 8.360 nan 0.000 0.435 172 E N 3.339 123.651 120.200 0.187 0.000 2.278 172 E HA 0.228 4.699 4.350 0.201 0.000 0.272 172 E C -1.193 175.483 176.600 0.126 0.000 0.890 172 E CA -0.457 56.049 56.400 0.175 0.000 0.770 172 E CB 0.984 30.831 29.700 0.246 0.000 1.212 172 E HN 0.584 nan 8.360 nan 0.000 0.415 173 K N 2.623 123.077 120.400 0.089 0.000 3.077 173 K HA -0.257 4.183 4.320 0.201 0.000 0.264 173 K C 0.599 177.248 176.600 0.082 0.000 1.008 173 K CA 0.708 57.042 56.287 0.078 0.000 0.740 173 K CB -1.645 30.904 32.500 0.081 0.000 1.273 173 K HN 1.021 nan 8.250 nan 0.000 0.477 174 G N -0.244 108.596 108.800 0.067 0.000 2.168 174 G HA2 -0.315 3.766 3.960 0.201 0.000 0.263 174 G HA3 -0.315 3.766 3.960 0.201 0.000 0.263 174 G C 0.166 175.109 174.900 0.071 0.000 0.977 174 G CA 0.593 45.727 45.100 0.055 0.000 0.659 174 G HN 0.445 nan 8.290 nan 0.000 0.533 175 I N 0.900 121.534 120.570 0.107 0.000 2.330 175 I HA 0.324 4.615 4.170 0.201 0.000 0.289 175 I C 0.505 176.709 176.117 0.145 0.000 1.001 175 I CA -0.643 60.741 61.300 0.139 0.000 1.193 175 I CB 1.329 39.439 38.000 0.184 0.000 1.345 175 I HN -0.067 nan 8.210 nan 0.000 0.461 176 K N 6.608 127.047 120.400 0.066 0.000 2.174 176 K HA 0.549 4.989 4.320 0.201 0.000 0.275 176 K C -1.184 175.425 176.600 0.014 0.000 1.015 176 K CA -0.416 55.849 56.287 -0.035 0.000 0.933 176 K CB 1.306 33.759 32.500 -0.079 0.000 1.025 176 K HN 0.521 nan 8.250 nan 0.000 0.463 177 Y N -1.194 118.976 120.300 -0.217 0.000 2.689 177 Y HA 0.500 5.170 4.550 0.200 0.000 0.333 177 Y C -1.480 174.161 175.900 -0.431 0.000 1.208 177 Y CA -1.479 56.435 58.100 -0.309 0.000 1.055 177 Y CB 1.246 39.493 38.460 -0.356 0.000 1.304 177 Y HN 0.539 nan 8.280 nan 0.000 0.455 178 K N 0.814 120.991 120.400 -0.372 0.000 2.556 178 K HA 0.632 5.073 4.320 0.201 0.000 0.274 178 K C -2.236 174.084 176.600 -0.467 0.000 0.966 178 K CA -0.810 55.154 56.287 -0.538 0.000 0.865 178 K CB 2.233 34.559 32.500 -0.291 0.000 1.444 178 K HN 0.627 nan 8.250 nan 0.000 0.433 179 F N 1.190 121.065 119.950 -0.125 0.000 2.410 179 F HA 0.384 5.038 4.527 0.211 0.000 0.349 179 F C 0.158 175.916 175.800 -0.069 0.000 1.117 179 F CA -0.537 57.368 58.000 -0.158 0.000 1.104 179 F CB 1.718 40.500 39.000 -0.364 0.000 1.122 179 F HN 0.410 nan 8.300 nan 0.000 0.483 180 E N 1.794 122.086 120.200 0.154 0.000 2.312 180 E HA 0.677 5.148 4.350 0.201 0.000 0.267 180 E C -1.459 175.109 176.600 -0.053 0.000 0.894 180 E CA -1.062 55.342 56.400 0.007 0.000 0.773 180 E CB 3.216 32.906 29.700 -0.016 0.000 1.241 180 E HN 0.265 nan 8.360 nan 0.000 0.432 181 V N 2.560 122.311 119.914 -0.272 0.000 2.525 181 V HA 0.356 4.597 4.120 0.201 0.000 0.299 181 V C -1.344 174.476 176.094 -0.457 0.000 1.034 181 V CA -0.855 61.170 62.300 -0.458 0.000 0.863 181 V CB 0.559 31.977 31.823 -0.674 0.000 0.999 181 V HN 0.569 nan 8.190 nan 0.000 0.423 182 Y N 2.034 122.188 120.300 -0.242 0.000 2.457 182 Y HA 0.727 5.396 4.550 0.197 0.000 0.333 182 Y C 0.258 176.163 175.900 0.008 0.000 1.119 182 Y CA -0.862 57.203 58.100 -0.058 0.000 1.143 182 Y CB 1.847 40.294 38.460 -0.021 0.000 1.230 182 Y HN 0.673 nan 8.280 nan 0.000 0.469 183 E N 2.086 122.466 120.200 0.300 0.000 2.290 183 E HA 0.320 4.790 4.350 0.201 0.000 0.274 183 E C -1.729 175.003 176.600 0.220 0.000 0.889 183 E CA -0.967 55.588 56.400 0.259 0.000 0.760 183 E CB 1.433 31.235 29.700 0.169 0.000 1.206 183 E HN 0.576 nan 8.360 nan 0.000 0.419 184 K N 4.853 125.355 120.400 0.170 0.000 2.535 184 K HA 0.330 4.770 4.320 0.201 0.000 0.253 184 K C -0.719 175.861 176.600 -0.034 0.000 0.953 184 K CA -0.716 55.528 56.287 -0.072 0.000 0.863 184 K CB 0.967 33.222 32.500 -0.410 0.000 1.111 184 K HN 0.342 nan 8.250 nan 0.000 0.431 185 K N 2.377 122.694 120.400 -0.139 0.000 2.117 185 K HA 0.123 4.564 4.320 0.201 0.000 0.240 185 K C -0.161 176.361 176.600 -0.130 0.000 1.031 185 K CA 0.026 56.160 56.287 -0.256 0.000 0.909 185 K CB 0.430 32.772 32.500 -0.262 0.000 1.097 185 K HN 1.073 nan 8.250 nan 0.000 0.492 186 D N 0.000 120.334 120.400 -0.110 0.000 6.856 186 D HA 0.000 4.760 4.640 0.201 0.000 0.175 186 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 186 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683