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 1etz_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMGVGWIR QPSGEGLEWL DATA SEQUENCE ADIWWNDKKY YNPSLKSRLT VSKDTSSNQV FLKITSVDTS DTATYHcARR DATA SEQUENCE TFSYYYGSSF YYFDNWGQGT TLTVSSAKTT PPSVYPLAPG CGDTTGSSVT DATA SEQUENCE LGcLVKGYFP ESVTVTWNSG SLSSSVHTFP ALLQSGLYTM SSSVTVPSST DATA SEQUENCE WPSQTVTcSV AHPASSTTVD KKLEPSGP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.056 176.000 0.093 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 2 V N 1.644 121.620 119.914 0.103 0.000 2.439 2 V HA 0.358 4.473 4.120 -0.008 0.000 0.271 2 V C 0.344 176.533 176.094 0.158 0.000 1.040 2 V CA 0.591 62.992 62.300 0.168 0.000 1.002 2 V CB 1.141 33.025 31.823 0.101 0.000 1.000 2 V HN 0.460 nan 8.190 nan 0.000 0.477 3 T N 6.513 121.191 114.554 0.207 0.000 2.900 3 T HA 0.691 5.036 4.350 -0.008 0.000 0.295 3 T C -1.013 173.817 174.700 0.216 0.000 1.044 3 T CA -0.585 61.615 62.100 0.167 0.000 0.995 3 T CB 1.683 70.620 68.868 0.114 0.000 1.072 3 T HN 0.217 nan 8.240 nan 0.000 0.473 4 L N 2.374 123.697 121.223 0.167 0.000 2.431 4 L HA 0.633 4.968 4.340 -0.008 0.000 0.266 4 L C -0.405 176.532 176.870 0.113 0.000 0.978 4 L CA -0.667 54.267 54.840 0.156 0.000 0.822 4 L CB 2.046 44.170 42.059 0.108 0.000 1.310 4 L HN 0.655 nan 8.230 nan 0.000 0.409 5 K N 3.194 123.649 120.400 0.093 0.000 2.615 5 K HA 0.300 4.615 4.320 -0.008 0.000 0.249 5 K C -0.693 175.957 176.600 0.083 0.000 0.977 5 K CA -0.452 55.884 56.287 0.082 0.000 0.833 5 K CB 1.924 34.464 32.500 0.066 0.000 1.208 5 K HN 0.659 nan 8.250 nan 0.000 0.443 6 E N 2.205 122.467 120.200 0.103 0.000 2.319 6 E HA 0.334 4.679 4.350 -0.008 0.000 0.268 6 E C -0.969 175.717 176.600 0.144 0.000 1.050 6 E CA -0.673 55.823 56.400 0.160 0.000 0.878 6 E CB 1.582 31.418 29.700 0.228 0.000 1.066 6 E HN 0.405 nan 8.360 nan 0.000 0.406 7 S N 0.333 116.132 115.700 0.164 0.000 2.538 7 S HA 0.821 5.286 4.470 -0.008 0.000 0.288 7 S C -0.275 174.380 174.600 0.092 0.000 1.108 7 S CA -0.495 57.771 58.200 0.110 0.000 0.971 7 S CB 1.955 65.212 63.200 0.095 0.000 1.041 7 S HN 0.847 nan 8.310 nan 0.000 0.483 8 G N 1.404 110.236 108.800 0.053 0.000 2.663 8 G HA2 0.676 4.631 3.960 -0.008 0.000 0.299 8 G HA3 0.676 4.631 3.960 -0.008 0.000 0.299 8 G C -2.188 172.716 174.900 0.006 0.000 1.372 8 G CA -0.962 44.144 45.100 0.009 0.000 0.781 8 G HN 0.509 nan 8.290 nan 0.000 0.491 9 P HA 0.141 nan 4.420 nan 0.000 0.215 9 P C 1.446 178.758 177.300 0.019 0.000 1.157 9 P CA 2.121 65.222 63.100 0.001 0.000 0.856 9 P CB 0.342 32.035 31.700 -0.011 0.000 0.786 10 G N 1.249 110.065 108.800 0.026 0.000 3.211 10 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.206 10 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.206 10 G C 0.220 175.166 174.900 0.077 0.000 1.418 10 G CA 0.078 45.206 45.100 0.047 0.000 0.958 10 G HN 0.613 nan 8.290 nan 0.000 0.567 11 I N -1.501 119.123 120.570 0.090 0.000 2.646 11 I HA 0.934 5.099 4.170 -0.008 0.000 0.299 11 I C -0.961 175.225 176.117 0.114 0.000 1.036 11 I CA -1.403 59.992 61.300 0.158 0.000 1.074 11 I CB 2.090 40.235 38.000 0.241 0.000 1.258 11 I HN 0.325 nan 8.210 nan 0.000 0.430 12 L N 3.104 124.396 121.223 0.115 0.000 2.506 12 L HA 0.455 4.790 4.340 -0.008 0.000 0.257 12 L C -0.645 176.247 176.870 0.037 0.000 0.964 12 L CA -0.127 54.747 54.840 0.056 0.000 0.836 12 L CB 2.302 44.377 42.059 0.028 0.000 1.384 12 L HN 0.730 nan 8.230 nan 0.000 0.410 13 Q N 3.163 122.969 119.800 0.011 0.000 2.259 13 Q HA 0.493 4.828 4.340 -0.008 0.000 0.246 13 Q C -2.327 173.664 176.000 -0.015 0.000 0.920 13 Q CA -1.425 54.370 55.803 -0.014 0.000 0.895 13 Q CB 1.365 30.093 28.738 -0.017 0.000 1.220 13 Q HN 0.299 nan 8.270 nan 0.000 0.439 14 P HA -0.069 nan 4.420 nan 0.000 0.268 14 P C -0.299 176.990 177.300 -0.019 0.000 1.208 14 P CA 0.510 63.599 63.100 -0.020 0.000 0.777 14 P CB 0.924 32.608 31.700 -0.027 0.000 0.875 15 S N -0.658 115.032 115.700 -0.017 0.000 1.736 15 S HA -0.199 4.266 4.470 -0.008 0.000 0.241 15 S C 0.524 175.111 174.600 -0.022 0.000 0.922 15 S CA 1.056 59.245 58.200 -0.019 0.000 1.380 15 S CB -1.866 61.322 63.200 -0.020 0.000 1.705 15 S HN 0.646 nan 8.310 nan 0.000 0.532 16 Q N 1.064 120.851 119.800 -0.022 0.000 2.651 16 Q HA 0.306 4.641 4.340 -0.008 0.000 0.224 16 Q C 0.000 175.979 176.000 -0.034 0.000 1.094 16 Q CA 0.855 56.642 55.803 -0.026 0.000 1.018 16 Q CB 0.212 28.937 28.738 -0.021 0.000 1.292 16 Q HN 0.461 nan 8.270 nan 0.000 0.588 17 T N 1.440 115.968 114.554 -0.042 0.000 2.795 17 T HA 0.373 4.718 4.350 -0.008 0.000 0.282 17 T C -0.717 173.939 174.700 -0.073 0.000 0.980 17 T CA -0.597 61.469 62.100 -0.057 0.000 1.012 17 T CB 0.589 69.422 68.868 -0.057 0.000 0.936 17 T HN 0.239 nan 8.240 nan 0.000 0.457 18 L N 3.170 124.333 121.223 -0.100 0.000 2.334 18 L HA 0.631 4.966 4.340 -0.008 0.000 0.277 18 L C -0.283 176.493 176.870 -0.158 0.000 1.075 18 L CA 0.268 55.020 54.840 -0.146 0.000 0.804 18 L CB 1.428 43.358 42.059 -0.216 0.000 1.174 18 L HN 0.552 nan 8.230 nan 0.000 0.438 19 S N 5.670 121.280 115.700 -0.151 0.000 2.652 19 S HA 0.556 5.021 4.470 -0.008 0.000 0.252 19 S C -1.062 173.475 174.600 -0.103 0.000 1.219 19 S CA -0.562 57.567 58.200 -0.117 0.000 1.151 19 S CB 0.665 63.824 63.200 -0.068 0.000 1.080 19 S HN 0.333 nan 8.310 nan 0.000 0.481 20 L N 2.469 123.584 121.223 -0.179 0.000 2.343 20 L HA 0.694 5.029 4.340 -0.008 0.000 0.275 20 L C 0.657 177.604 176.870 0.129 0.000 1.056 20 L CA -0.033 54.735 54.840 -0.120 0.000 0.804 20 L CB 1.096 42.873 42.059 -0.470 0.000 1.203 20 L HN 0.459 nan 8.230 nan 0.000 0.440 21 T N 0.766 115.492 114.554 0.285 0.000 2.876 21 T HA 0.355 4.700 4.350 -0.008 0.000 0.289 21 T C -0.945 173.957 174.700 0.336 0.000 1.014 21 T CA -0.356 61.931 62.100 0.312 0.000 0.986 21 T CB 1.791 70.800 68.868 0.235 0.000 1.021 21 T HN 0.664 nan 8.240 nan 0.000 0.458 22 c N 3.823 122.553 118.600 0.217 0.000 2.386 22 c HA 0.651 5.216 4.570 -0.008 0.000 0.318 22 c C 0.044 174.163 174.090 0.048 0.000 1.128 22 c CA -0.495 55.889 56.329 0.093 0.000 1.438 22 c CB -1.360 41.078 42.510 -0.121 0.000 1.987 22 c HN 0.895 nan 8.230 nan 0.000 0.426 23 S N 5.496 121.206 115.700 0.016 0.000 2.499 23 S HA 0.760 5.225 4.470 -0.008 0.000 0.279 23 S C -0.550 174.049 174.600 -0.002 0.000 1.219 23 S CA -0.369 57.772 58.200 -0.098 0.000 1.062 23 S CB 0.545 63.694 63.200 -0.086 0.000 0.978 23 S HN 0.752 nan 8.310 nan 0.000 0.489 24 F N -0.450 119.395 119.950 -0.175 0.000 2.620 24 F HA 0.912 5.434 4.527 -0.009 0.000 0.320 24 F C -0.146 175.517 175.800 -0.228 0.000 1.069 24 F CA -1.082 56.803 58.000 -0.191 0.000 0.953 24 F CB 1.379 40.206 39.000 -0.288 0.000 1.322 24 F HN 0.475 nan 8.300 nan 0.000 0.479 25 S N -0.432 115.343 115.700 0.126 0.000 2.564 25 S HA 0.615 5.080 4.470 -0.008 0.000 0.274 25 S C 0.172 174.894 174.600 0.202 0.000 1.124 25 S CA -0.030 58.206 58.200 0.060 0.000 0.869 25 S CB 1.240 64.467 63.200 0.046 0.000 1.105 25 S HN 2.196 nan 8.310 nan 0.000 0.472 26 G N 1.574 110.467 108.800 0.155 0.000 2.157 26 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.248 26 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.248 26 G C -0.138 174.983 174.900 0.368 0.000 0.979 26 G CA 0.693 45.930 45.100 0.228 0.000 0.650 26 G HN 1.860 nan 8.290 nan 0.000 0.529 27 F N -1.782 118.246 119.950 0.130 0.000 2.799 27 F HA 0.803 5.325 4.527 -0.009 0.000 0.316 27 F C -0.791 175.152 175.800 0.238 0.000 1.155 27 F CA -0.949 57.120 58.000 0.115 0.000 0.916 27 F CB 0.940 39.953 39.000 0.021 0.000 1.294 27 F HN 0.590 nan 8.300 nan 0.000 0.447 28 S N 0.950 116.802 115.700 0.253 0.000 2.548 28 S HA 0.628 5.093 4.470 -0.008 0.000 0.286 28 S C -0.548 174.214 174.600 0.271 0.000 1.098 28 S CA -0.524 57.796 58.200 0.199 0.000 0.930 28 S CB 1.630 64.906 63.200 0.125 0.000 1.070 28 S HN 0.814 nan 8.310 nan 0.000 0.480 29 L N 3.950 125.341 121.223 0.281 0.000 2.645 29 L HA 0.308 4.644 4.340 -0.008 0.000 0.235 29 L C 1.843 178.892 176.870 0.298 0.000 1.150 29 L CA 0.934 55.953 54.840 0.299 0.000 0.911 29 L CB -0.601 41.635 42.059 0.296 0.000 1.077 29 L HN 0.682 nan 8.230 nan 0.000 0.438 30 S N -2.005 113.829 115.700 0.223 0.000 2.425 30 S HA -0.004 4.461 4.470 -0.008 0.000 0.225 30 S C 1.088 175.792 174.600 0.174 0.000 1.024 30 S CA 0.717 59.038 58.200 0.201 0.000 0.951 30 S CB -0.170 63.111 63.200 0.134 0.000 0.796 30 S HN 0.637 nan 8.310 nan 0.000 0.498 31 T N 2.163 116.778 114.554 0.101 0.000 2.910 31 T HA 0.417 4.762 4.350 -0.008 0.000 0.293 31 T C 0.282 174.798 174.700 -0.307 0.000 1.015 31 T CA -0.641 61.435 62.100 -0.040 0.000 1.094 31 T CB 0.982 69.840 68.868 -0.016 0.000 0.968 31 T HN 0.209 nan 8.240 nan 0.000 0.521 32 S N 1.815 117.150 115.700 -0.608 0.000 2.573 32 S HA 0.465 4.930 4.470 -0.008 0.000 0.277 32 S C 1.610 175.649 174.600 -0.935 0.000 1.346 32 S CA -0.120 57.224 58.200 -1.426 0.000 1.034 32 S CB -0.061 62.632 63.200 -0.844 0.000 0.879 32 S HN 2.320 nan 8.310 nan 0.000 0.528 33 G N 1.019 109.076 108.800 -1.238 0.000 2.234 33 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.260 33 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.260 33 G C 0.086 175.113 174.900 0.211 0.000 0.987 33 G CA 0.529 45.540 45.100 -0.147 0.000 0.625 33 G HN 0.655 nan 8.290 nan 0.000 0.532 34 M N 0.753 120.428 119.600 0.124 0.000 2.367 34 M HA 0.703 5.178 4.480 -0.008 0.000 0.339 34 M C 0.649 177.186 176.300 0.395 0.000 1.177 34 M CA -0.212 55.216 55.300 0.214 0.000 1.068 34 M CB 0.810 33.508 32.600 0.164 0.000 1.602 34 M HN 0.985 nan 8.290 nan 0.000 0.457 35 G N 0.754 109.565 108.800 0.018 0.000 2.547 35 G HA2 0.578 4.533 3.960 -0.008 0.000 0.291 35 G HA3 0.578 4.533 3.960 -0.008 0.000 0.291 35 G C -1.839 172.768 174.900 -0.487 0.000 1.471 35 G CA -0.614 44.333 45.100 -0.255 0.000 0.798 35 G HN 0.818 nan 8.290 nan 0.000 0.504 36 V N -0.832 118.806 119.914 -0.460 0.000 2.769 36 V HA 1.029 5.144 4.120 -0.008 0.000 0.312 36 V C 0.305 176.122 176.094 -0.462 0.000 1.061 36 V CA 0.139 62.154 62.300 -0.476 0.000 0.931 36 V CB 1.693 33.264 31.823 -0.419 0.000 1.010 36 V HN 1.720 nan 8.190 nan 0.000 0.433 37 G N 2.689 111.211 108.800 -0.462 0.000 2.454 37 G HA2 0.646 4.601 3.960 -0.008 0.000 0.329 37 G HA3 0.646 4.601 3.960 -0.008 0.000 0.329 37 G C -1.981 172.744 174.900 -0.291 0.000 1.177 37 G CA -0.803 44.155 45.100 -0.236 0.000 0.951 37 G HN 0.830 nan 8.290 nan 0.000 0.485 38 W N 0.559 121.826 121.300 -0.055 0.000 2.538 38 W HA 0.646 5.300 4.660 -0.010 0.000 0.322 38 W C -0.723 175.795 176.519 -0.002 0.000 1.028 38 W CA -0.491 56.841 57.345 -0.022 0.000 1.228 38 W CB 2.045 31.480 29.460 -0.042 0.000 1.356 38 W HN 0.193 nan 8.180 nan 0.000 0.452 39 I N 3.812 124.597 120.570 0.359 0.000 2.647 39 I HA 0.538 4.704 4.170 -0.008 0.000 0.295 39 I C -0.301 176.008 176.117 0.320 0.000 1.078 39 I CA -1.200 60.289 61.300 0.316 0.000 1.048 39 I CB 2.058 40.265 38.000 0.345 0.000 1.239 39 I HN 0.363 nan 8.210 nan 0.000 0.421 40 R N 3.916 124.511 120.500 0.157 0.000 2.750 40 R HA 0.647 4.982 4.340 -0.008 0.000 0.281 40 R C -1.196 175.121 176.300 0.029 0.000 0.972 40 R CA -0.884 55.198 56.100 -0.030 0.000 0.912 40 R CB 1.792 31.788 30.300 -0.507 0.000 1.187 40 R HN 0.640 nan 8.270 nan 0.000 0.464 41 Q N 3.187 123.016 119.800 0.049 0.000 2.508 41 Q HA 0.352 4.687 4.340 -0.008 0.000 0.247 41 Q C -2.339 173.673 176.000 0.019 0.000 1.047 41 Q CA -2.242 53.597 55.803 0.061 0.000 0.783 41 Q CB 1.606 30.419 28.738 0.125 0.000 1.172 41 Q HN 0.447 nan 8.270 nan 0.000 0.515 42 P HA -0.024 nan 4.420 nan 0.000 0.263 42 P C -0.792 176.529 177.300 0.034 0.000 1.195 42 P CA 0.261 63.366 63.100 0.010 0.000 0.762 42 P CB 0.843 32.551 31.700 0.014 0.000 0.799 43 S N 3.168 118.897 115.700 0.049 0.000 2.673 43 S HA 0.203 4.668 4.470 -0.008 0.000 0.308 43 S C 1.658 176.289 174.600 0.051 0.000 1.246 43 S CA 1.193 59.429 58.200 0.061 0.000 1.077 43 S CB -0.828 62.421 63.200 0.082 0.000 0.814 43 S HN 0.925 nan 8.310 nan 0.000 0.503 44 G N 2.617 111.446 108.800 0.048 0.000 2.162 44 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.260 44 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.260 44 G C -0.118 174.800 174.900 0.030 0.000 0.976 44 G CA 0.485 45.609 45.100 0.040 0.000 0.655 44 G HN 0.652 nan 8.290 nan 0.000 0.533 45 E N -1.024 119.194 120.200 0.029 0.000 2.449 45 E HA 0.632 4.977 4.350 -0.008 0.000 0.254 45 E C 1.049 177.661 176.600 0.020 0.000 0.907 45 E CA -0.685 55.729 56.400 0.024 0.000 0.840 45 E CB 0.938 30.654 29.700 0.026 0.000 1.459 45 E HN 0.286 nan 8.360 nan 0.000 0.407 46 G N 0.055 108.866 108.800 0.018 0.000 2.531 46 G HA2 0.450 4.405 3.960 -0.008 0.000 0.253 46 G HA3 0.450 4.405 3.960 -0.008 0.000 0.253 46 G C -0.471 174.444 174.900 0.025 0.000 1.439 46 G CA -0.628 44.479 45.100 0.012 0.000 1.056 46 G HN 0.212 nan 8.290 nan 0.000 0.555 47 L N -0.160 121.079 121.223 0.028 0.000 2.357 47 L HA 0.479 4.814 4.340 -0.008 0.000 0.273 47 L C -0.016 176.909 176.870 0.092 0.000 1.080 47 L CA -0.316 54.561 54.840 0.062 0.000 0.803 47 L CB 1.645 43.739 42.059 0.059 0.000 1.174 47 L HN 0.597 nan 8.230 nan 0.000 0.443 48 E N 2.384 122.657 120.200 0.122 0.000 2.373 48 E HA 0.107 4.452 4.350 -0.008 0.000 0.251 48 E C -1.345 175.388 176.600 0.222 0.000 0.923 48 E CA -0.728 55.764 56.400 0.153 0.000 0.798 48 E CB 0.935 30.693 29.700 0.097 0.000 1.303 48 E HN 0.477 nan 8.360 nan 0.000 0.412 49 W N 6.161 127.518 121.300 0.095 0.000 2.223 49 W HA 0.052 4.707 4.660 -0.008 0.000 0.334 49 W C -0.549 176.071 176.519 0.168 0.000 1.334 49 W CA 0.038 57.466 57.345 0.138 0.000 1.246 49 W CB 0.588 30.126 29.460 0.130 0.000 1.184 49 W HN 0.626 nan 8.180 nan 0.000 0.563 50 L N 4.682 125.571 121.223 -0.558 0.000 2.488 50 L HA 0.548 4.883 4.340 -0.008 0.000 0.186 50 L C 0.857 177.122 176.870 -1.008 0.000 1.124 50 L CA 1.258 55.775 54.840 -0.538 0.000 0.838 50 L CB -1.389 40.597 42.059 -0.121 0.000 1.107 50 L HN 0.559 nan 8.230 nan 0.000 0.494 51 A N -1.809 120.460 122.820 -0.919 0.000 2.606 51 A HA 0.659 4.974 4.320 -0.008 0.000 0.293 51 A C -1.787 175.687 177.584 -0.184 0.000 1.082 51 A CA -0.521 51.115 52.037 -0.668 0.000 0.685 51 A CB 1.253 20.018 19.000 -0.391 0.000 1.284 51 A HN 0.069 nan 8.150 nan 0.000 0.408 52 D N 0.390 120.826 120.400 0.059 0.000 2.780 52 D HA 0.619 5.254 4.640 -0.008 0.000 0.242 52 D C -1.423 174.904 176.300 0.046 0.000 1.135 52 D CA 0.162 54.239 54.000 0.128 0.000 0.859 52 D CB 2.169 43.206 40.800 0.396 0.000 1.530 52 D HN 0.555 nan 8.370 nan 0.000 0.493 53 I N 1.998 122.477 120.570 -0.151 0.000 2.512 53 I HA 0.417 4.582 4.170 -0.008 0.000 0.287 53 I C -1.387 174.639 176.117 -0.151 0.000 1.069 53 I CA -0.507 60.775 61.300 -0.030 0.000 1.056 53 I CB 0.955 38.974 38.000 0.031 0.000 1.229 53 I HN 0.251 nan 8.210 nan 0.000 0.429 54 W N 5.660 127.021 121.300 0.101 0.000 2.568 54 W HA 0.370 5.026 4.660 -0.007 0.000 0.396 54 W C 0.814 177.421 176.519 0.146 0.000 1.554 54 W CA -0.112 57.321 57.345 0.146 0.000 1.605 54 W CB 0.017 29.514 29.460 0.061 0.000 1.543 54 W HN 0.667 nan 8.180 nan 0.000 0.692 55 W N 1.343 122.853 121.300 0.350 0.000 2.363 55 W HA -0.218 4.437 4.660 -0.009 0.000 0.296 55 W C 1.228 177.858 176.519 0.185 0.000 1.212 55 W CA 1.673 59.154 57.345 0.227 0.000 1.260 55 W CB -0.895 28.694 29.460 0.215 0.000 1.131 55 W HN 0.281 nan 8.180 nan 0.000 0.530 56 N N 0.432 118.660 118.700 -0.787 0.000 2.434 56 N HA -0.057 4.678 4.740 -0.008 0.000 0.196 56 N C -0.025 175.338 175.510 -0.245 0.000 1.183 56 N CA 1.073 53.748 53.050 -0.624 0.000 0.849 56 N CB -0.609 37.306 38.487 -0.953 0.000 0.992 56 N HN 0.225 nan 8.380 nan 0.000 0.460 57 D N -0.790 119.558 120.400 -0.086 0.000 2.981 57 D HA -0.151 4.484 4.640 -0.008 0.000 0.223 57 D C -1.032 175.265 176.300 -0.005 0.000 1.151 57 D CA 0.635 54.636 54.000 0.002 0.000 0.827 57 D CB -0.806 39.997 40.800 0.006 0.000 1.101 57 D HN 0.300 nan 8.370 nan 0.000 0.426 58 K N 0.986 121.391 120.400 0.008 0.000 2.285 58 K HA 0.281 4.596 4.320 -0.008 0.000 0.286 58 K C 0.330 177.008 176.600 0.130 0.000 1.072 58 K CA -0.316 55.974 56.287 0.004 0.000 0.913 58 K CB 0.985 33.486 32.500 0.001 0.000 1.067 58 K HN 0.031 nan 8.250 nan 0.000 0.479 59 K N 2.308 122.663 120.400 -0.075 0.000 2.138 59 K HA 0.377 4.692 4.320 -0.008 0.000 0.263 59 K C -0.872 175.535 176.600 -0.322 0.000 0.965 59 K CA -0.374 55.855 56.287 -0.096 0.000 0.868 59 K CB 0.786 33.218 32.500 -0.114 0.000 1.083 59 K HN 0.285 nan 8.250 nan 0.000 0.443 60 Y N 1.441 121.706 120.300 -0.060 0.000 2.406 60 Y HA 0.408 4.953 4.550 -0.009 0.000 0.340 60 Y C -0.813 175.065 175.900 -0.037 0.000 0.975 60 Y CA -0.750 57.434 58.100 0.140 0.000 1.056 60 Y CB 1.257 39.952 38.460 0.392 0.000 1.210 60 Y HN 0.472 nan 8.280 nan 0.000 0.448 61 Y N 0.346 120.855 120.300 0.349 0.000 2.621 61 Y HA 0.308 4.853 4.550 -0.009 0.000 0.334 61 Y C 0.025 176.031 175.900 0.176 0.000 1.074 61 Y CA -1.454 56.693 58.100 0.078 0.000 1.149 61 Y CB 1.394 39.876 38.460 0.036 0.000 1.302 61 Y HN 0.547 nan 8.280 nan 0.000 0.501 62 N N 1.764 120.566 118.700 0.170 0.000 2.442 62 N HA 0.159 4.894 4.740 -0.008 0.000 0.265 62 N C -2.070 173.574 175.510 0.223 0.000 1.138 62 N CA -1.343 51.853 53.050 0.243 0.000 0.956 62 N CB 1.051 39.599 38.487 0.102 0.000 1.067 62 N HN 0.252 nan 8.380 nan 0.000 0.474 63 P HA -0.156 nan 4.420 nan 0.000 0.216 63 P C 0.458 177.814 177.300 0.093 0.000 1.153 63 P CA 1.290 64.482 63.100 0.153 0.000 0.858 63 P CB 0.283 32.073 31.700 0.150 0.000 0.789 64 S N -1.516 114.239 115.700 0.091 0.000 2.470 64 S HA 0.026 4.491 4.470 -0.008 0.000 0.225 64 S C 1.396 176.018 174.600 0.037 0.000 1.006 64 S CA 0.742 58.976 58.200 0.058 0.000 0.934 64 S CB -0.479 62.757 63.200 0.061 0.000 0.778 64 S HN 0.041 nan 8.310 nan 0.000 0.517 65 L N 1.171 122.420 121.223 0.043 0.000 2.585 65 L HA 0.294 4.629 4.340 -0.008 0.000 0.226 65 L C 1.947 178.800 176.870 -0.029 0.000 1.113 65 L CA 0.486 55.337 54.840 0.017 0.000 0.876 65 L CB -0.386 41.693 42.059 0.033 0.000 1.072 65 L HN 0.036 nan 8.230 nan 0.000 0.468 66 K N 0.550 120.927 120.400 -0.038 0.000 2.044 66 K HA -0.307 4.008 4.320 -0.008 0.000 0.224 66 K C 2.163 178.633 176.600 -0.216 0.000 1.056 66 K CA 2.415 58.607 56.287 -0.159 0.000 0.962 66 K CB -0.451 31.991 32.500 -0.096 0.000 0.730 66 K HN 0.506 nan 8.250 nan 0.000 0.453 67 S N 0.302 115.926 115.700 -0.127 0.000 2.462 67 S HA -0.146 4.319 4.470 -0.008 0.000 0.243 67 S C 1.676 176.211 174.600 -0.107 0.000 1.003 67 S CA 1.230 59.363 58.200 -0.113 0.000 0.970 67 S CB -0.187 62.973 63.200 -0.068 0.000 0.762 67 S HN 0.332 nan 8.310 nan 0.000 0.510 68 R N -0.945 119.495 120.500 -0.100 0.000 2.344 68 R HA 0.416 4.751 4.340 -0.008 0.000 0.209 68 R C -0.680 175.569 176.300 -0.086 0.000 0.886 68 R CA -0.291 55.763 56.100 -0.077 0.000 1.040 68 R CB 0.112 30.385 30.300 -0.046 0.000 1.114 68 R HN 0.263 nan 8.270 nan 0.000 0.547 69 L N 1.016 122.171 121.223 -0.114 0.000 2.334 69 L HA 0.323 4.658 4.340 -0.008 0.000 0.277 69 L C 0.096 176.922 176.870 -0.073 0.000 1.075 69 L CA 0.374 55.178 54.840 -0.060 0.000 0.804 69 L CB 1.868 43.959 42.059 0.054 0.000 1.174 69 L HN -0.087 nan 8.230 nan 0.000 0.438 70 T N 2.704 117.312 114.554 0.089 0.000 3.293 70 T HA 0.502 4.848 4.350 -0.008 0.000 0.320 70 T C -1.444 173.369 174.700 0.188 0.000 0.995 70 T CA -0.529 61.672 62.100 0.167 0.000 1.041 70 T CB 0.915 69.805 68.868 0.036 0.000 1.058 70 T HN 0.365 nan 8.240 nan 0.000 0.453 71 V N 4.896 124.971 119.914 0.269 0.000 2.547 71 V HA 0.953 5.068 4.120 -0.008 0.000 0.299 71 V C -0.509 175.694 176.094 0.182 0.000 1.040 71 V CA 0.093 62.486 62.300 0.156 0.000 0.913 71 V CB 1.885 33.742 31.823 0.056 0.000 0.992 71 V HN 1.310 nan 8.190 nan 0.000 0.449 72 S N 5.324 121.169 115.700 0.241 0.000 2.537 72 S HA 0.652 5.117 4.470 -0.008 0.000 0.270 72 S C -1.155 173.641 174.600 0.327 0.000 1.142 72 S CA -1.052 57.306 58.200 0.265 0.000 0.870 72 S CB 1.791 65.146 63.200 0.259 0.000 1.112 72 S HN 1.006 nan 8.310 nan 0.000 0.466 73 K N 0.238 120.787 120.400 0.248 0.000 2.208 73 K HA 0.696 5.011 4.320 -0.008 0.000 0.247 73 K C -1.556 175.178 176.600 0.224 0.000 0.953 73 K CA -0.691 55.713 56.287 0.195 0.000 0.837 73 K CB 1.549 34.145 32.500 0.161 0.000 1.131 73 K HN 0.474 nan 8.250 nan 0.000 0.431 74 D N 2.013 122.499 120.400 0.144 0.000 2.443 74 D HA 0.153 4.788 4.640 -0.008 0.000 0.281 74 D C 0.033 176.364 176.300 0.053 0.000 1.210 74 D CA -0.393 53.700 54.000 0.155 0.000 0.875 74 D CB 1.093 42.040 40.800 0.245 0.000 1.125 74 D HN 0.639 nan 8.370 nan 0.000 0.503 75 T N -0.174 114.432 114.554 0.085 0.000 2.699 75 T HA -0.193 4.153 4.350 -0.008 0.000 0.268 75 T C 1.866 176.572 174.700 0.009 0.000 1.036 75 T CA 1.665 63.808 62.100 0.071 0.000 1.147 75 T CB 0.033 68.968 68.868 0.111 0.000 0.862 75 T HN 0.333 nan 8.240 nan 0.000 0.446 76 S N 1.492 117.207 115.700 0.024 0.000 2.359 76 S HA -0.179 4.286 4.470 -0.008 0.000 0.223 76 S C 2.248 176.826 174.600 -0.036 0.000 1.039 76 S CA 2.127 60.331 58.200 0.006 0.000 1.042 76 S CB -0.490 62.727 63.200 0.028 0.000 0.915 76 S HN 0.689 nan 8.310 nan 0.000 0.439 77 S N -0.006 115.668 115.700 -0.044 0.000 2.558 77 S HA 0.196 4.661 4.470 -0.008 0.000 0.217 77 S C 0.621 175.085 174.600 -0.227 0.000 0.975 77 S CA 0.755 58.902 58.200 -0.089 0.000 0.912 77 S CB -0.550 62.636 63.200 -0.022 0.000 0.776 77 S HN 0.652 nan 8.310 nan 0.000 0.526 78 N N 1.592 120.104 118.700 -0.314 0.000 2.814 78 N HA -0.143 4.592 4.740 -0.008 0.000 0.247 78 N C -0.681 174.222 175.510 -1.012 0.000 1.089 78 N CA 1.092 53.712 53.050 -0.716 0.000 0.682 78 N CB -1.189 36.865 38.487 -0.722 0.000 0.970 78 N HN 0.948 nan 8.380 nan 0.000 0.554 79 Q N -2.037 117.424 119.800 -0.565 0.000 2.418 79 Q HA 0.729 5.064 4.340 -0.008 0.000 0.282 79 Q C -1.373 174.363 176.000 -0.441 0.000 1.044 79 Q CA -1.027 54.490 55.803 -0.476 0.000 0.813 79 Q CB 2.000 30.456 28.738 -0.471 0.000 1.428 79 Q HN -0.010 nan 8.270 nan 0.000 0.402 80 V N 1.738 121.456 119.914 -0.326 0.000 2.769 80 V HA 0.638 4.753 4.120 -0.008 0.000 0.312 80 V C -1.018 174.911 176.094 -0.275 0.000 1.061 80 V CA -0.582 61.581 62.300 -0.228 0.000 0.931 80 V CB 1.450 33.328 31.823 0.092 0.000 1.010 80 V HN 0.710 nan 8.190 nan 0.000 0.433 81 F N 3.326 123.447 119.950 0.285 0.000 2.598 81 F HA 0.847 5.369 4.527 -0.009 0.000 0.327 81 F C -0.425 175.415 175.800 0.067 0.000 1.057 81 F CA -1.008 57.105 58.000 0.189 0.000 0.957 81 F CB 1.862 40.910 39.000 0.079 0.000 1.278 81 F HN 0.300 nan 8.300 nan 0.000 0.484 82 L N 2.190 123.410 121.223 -0.005 0.000 2.505 82 L HA 0.601 4.937 4.340 -0.008 0.000 0.266 82 L C -1.559 175.161 176.870 -0.251 0.000 0.954 82 L CA -0.487 54.151 54.840 -0.336 0.000 0.852 82 L CB 1.565 42.937 42.059 -1.145 0.000 1.282 82 L HN 0.466 nan 8.230 nan 0.000 0.403 83 K N 4.646 124.957 120.400 -0.148 0.000 2.270 83 K HA 0.761 5.076 4.320 -0.008 0.000 0.255 83 K C -1.256 175.271 176.600 -0.122 0.000 0.936 83 K CA -0.334 55.876 56.287 -0.127 0.000 0.809 83 K CB 1.971 34.423 32.500 -0.080 0.000 1.131 83 K HN 0.559 nan 8.250 nan 0.000 0.427 84 I N 1.164 121.658 120.570 -0.127 0.000 2.517 84 I HA 0.300 4.465 4.170 -0.008 0.000 0.280 84 I C -0.427 175.646 176.117 -0.074 0.000 1.061 84 I CA -0.092 61.152 61.300 -0.093 0.000 1.091 84 I CB 1.235 39.182 38.000 -0.088 0.000 1.205 84 I HN 0.680 nan 8.210 nan 0.000 0.459 85 T N 2.277 116.795 114.554 -0.061 0.000 2.754 85 T HA 0.358 4.703 4.350 -0.008 0.000 0.286 85 T C 0.780 175.458 174.700 -0.037 0.000 0.997 85 T CA 0.084 62.154 62.100 -0.050 0.000 0.982 85 T CB 0.770 69.609 68.868 -0.049 0.000 1.027 85 T HN 0.854 nan 8.240 nan 0.000 0.529 86 S N -0.596 115.085 115.700 -0.032 0.000 3.491 86 S HA -0.128 4.337 4.470 -0.008 0.000 0.371 86 S C 0.305 174.895 174.600 -0.016 0.000 0.980 86 S CA 0.251 58.437 58.200 -0.023 0.000 1.204 86 S CB -1.824 61.363 63.200 -0.022 0.000 0.915 86 S HN 0.839 nan 8.310 nan 0.000 0.482 87 V N 1.624 121.528 119.914 -0.016 0.000 2.694 87 V HA 0.215 4.330 4.120 -0.008 0.000 0.306 87 V C 0.651 176.746 176.094 0.003 0.000 1.054 87 V CA 1.131 63.429 62.300 -0.003 0.000 1.161 87 V CB 0.902 32.718 31.823 -0.010 0.000 0.916 87 V HN 0.759 nan 8.190 nan 0.000 0.490 88 D N 2.609 123.018 120.400 0.014 0.000 2.808 88 D HA 0.324 4.959 4.640 -0.008 0.000 0.249 88 D C 0.852 177.164 176.300 0.021 0.000 1.151 88 D CA 0.059 54.065 54.000 0.010 0.000 1.089 88 D CB 0.875 41.678 40.800 0.004 0.000 1.295 88 D HN 0.286 nan 8.370 nan 0.000 0.631 89 T N -0.998 113.563 114.554 0.013 0.000 2.867 89 T HA -0.120 4.226 4.350 -0.008 0.000 0.268 89 T C 1.845 176.565 174.700 0.033 0.000 1.057 89 T CA 1.639 63.748 62.100 0.016 0.000 1.136 89 T CB -0.577 68.291 68.868 -0.001 0.000 0.874 89 T HN 0.515 nan 8.240 nan 0.000 0.466 90 S N 1.556 117.276 115.700 0.034 0.000 2.507 90 S HA -0.087 4.378 4.470 -0.008 0.000 0.235 90 S C 1.172 175.809 174.600 0.062 0.000 0.988 90 S CA 0.645 58.870 58.200 0.041 0.000 0.944 90 S CB -0.232 62.988 63.200 0.034 0.000 0.762 90 S HN 0.377 nan 8.310 nan 0.000 0.526 91 D N 2.194 122.645 120.400 0.086 0.000 2.340 91 D HA 0.045 4.680 4.640 -0.008 0.000 0.220 91 D C 0.706 177.129 176.300 0.206 0.000 1.039 91 D CA 0.610 54.702 54.000 0.154 0.000 0.866 91 D CB 0.020 40.913 40.800 0.156 0.000 0.913 91 D HN 0.646 nan 8.370 nan 0.000 0.523 92 T N -0.645 113.993 114.554 0.140 0.000 2.752 92 T HA 0.561 4.906 4.350 -0.008 0.000 0.295 92 T C 0.005 174.777 174.700 0.119 0.000 0.923 92 T CA -0.449 61.745 62.100 0.158 0.000 1.112 92 T CB 1.159 70.102 68.868 0.124 0.000 0.884 92 T HN 0.085 nan 8.240 nan 0.000 0.525 93 A N 3.257 126.157 122.820 0.134 0.000 2.467 93 A HA 0.788 5.103 4.320 -0.008 0.000 0.301 93 A C -0.033 177.579 177.584 0.046 0.000 1.126 93 A CA -0.568 51.473 52.037 0.008 0.000 0.632 93 A CB 0.797 19.686 19.000 -0.186 0.000 1.331 93 A HN 1.299 nan 8.150 nan 0.000 0.482 94 T N -0.532 114.016 114.554 -0.010 0.000 2.771 94 T HA 0.673 5.018 4.350 -0.008 0.000 0.281 94 T C -1.289 173.378 174.700 -0.055 0.000 0.982 94 T CA -0.173 61.957 62.100 0.051 0.000 0.978 94 T CB 0.166 69.056 68.868 0.036 0.000 0.930 94 T HN 0.475 nan 8.240 nan 0.000 0.447 95 Y N 3.422 123.734 120.300 0.020 0.000 2.323 95 Y HA 0.469 5.013 4.550 -0.009 0.000 0.331 95 Y C 1.180 177.120 175.900 0.068 0.000 1.092 95 Y CA -0.691 57.502 58.100 0.155 0.000 1.150 95 Y CB 0.980 39.573 38.460 0.221 0.000 1.200 95 Y HN 0.645 nan 8.280 nan 0.000 0.472 96 H N 1.458 120.794 119.070 0.443 0.000 2.747 96 H HA 0.601 5.153 4.556 -0.008 0.000 0.371 96 H C -0.892 174.472 175.328 0.060 0.000 1.161 96 H CA -0.975 55.248 56.048 0.292 0.000 1.167 96 H CB 2.003 31.984 29.762 0.364 0.000 1.732 96 H HN 0.801 nan 8.280 nan 0.000 0.544 97 c N 0.663 119.183 118.600 -0.132 0.000 2.507 97 c HA 0.967 5.532 4.570 -0.008 0.000 0.319 97 c C 0.076 173.922 174.090 -0.407 0.000 1.208 97 c CA -0.710 55.239 56.329 -0.633 0.000 1.619 97 c CB 0.322 42.139 42.510 -1.156 0.000 2.230 97 c HN 0.905 nan 8.230 nan 0.000 0.492 98 A N 2.786 125.274 122.820 -0.554 0.000 2.435 98 A HA 0.836 5.151 4.320 -0.008 0.000 0.304 98 A C -0.454 176.807 177.584 -0.538 0.000 1.064 98 A CA -0.704 50.948 52.037 -0.642 0.000 0.727 98 A CB 1.040 19.306 19.000 -1.224 0.000 1.284 98 A HN 1.062 nan 8.150 nan 0.000 0.415 99 R N 1.382 121.597 120.500 -0.475 0.000 2.401 99 R HA 0.299 4.634 4.340 -0.008 0.000 0.299 99 R C -0.654 175.341 176.300 -0.508 0.000 1.064 99 R CA -0.229 55.551 56.100 -0.535 0.000 1.000 99 R CB 0.384 30.288 30.300 -0.659 0.000 0.973 99 R HN 0.628 nan 8.270 nan 0.000 0.438 100 R N 2.888 123.059 120.500 -0.548 0.000 2.407 100 R HA 0.337 4.672 4.340 -0.008 0.000 0.303 100 R C -0.714 175.465 176.300 -0.203 0.000 0.981 100 R CA -0.545 55.236 56.100 -0.532 0.000 0.905 100 R CB 1.990 31.701 30.300 -0.982 0.000 1.099 100 R HN 0.607 nan 8.270 nan 0.000 0.459 101 T N 2.931 117.549 114.554 0.107 0.000 2.861 101 T HA 0.481 4.827 4.350 -0.008 0.000 0.287 101 T C -1.251 173.804 174.700 0.592 0.000 1.003 101 T CA -0.465 61.804 62.100 0.282 0.000 0.977 101 T CB 1.080 70.000 68.868 0.087 0.000 0.996 101 T HN 0.370 nan 8.240 nan 0.000 0.448 102 F N 2.296 122.460 119.950 0.357 0.000 2.493 102 F HA 0.723 5.245 4.527 -0.009 0.000 0.329 102 F C -0.572 175.287 175.800 0.098 0.000 1.126 102 F CA -0.535 57.569 58.000 0.173 0.000 0.937 102 F CB 1.488 40.562 39.000 0.123 0.000 1.146 102 F HN 0.420 nan 8.300 nan 0.000 0.442 103 S N 5.463 120.772 115.700 -0.652 0.000 2.538 103 S HA 0.349 4.814 4.470 -0.008 0.000 0.288 103 S C -1.854 172.391 174.600 -0.592 0.000 1.108 103 S CA -0.431 57.489 58.200 -0.467 0.000 0.971 103 S CB 1.150 64.365 63.200 0.025 0.000 1.041 103 S HN 0.614 nan 8.310 nan 0.000 0.483 104 Y N 3.421 123.408 120.300 -0.522 0.000 2.842 104 Y HA 0.436 4.981 4.550 -0.008 0.000 0.334 104 Y C -1.421 174.520 175.900 0.068 0.000 1.019 104 Y CA -0.730 57.218 58.100 -0.254 0.000 1.258 104 Y CB 0.241 38.579 38.460 -0.202 0.000 1.106 104 Y HN 0.708 nan 8.280 nan 0.000 0.545 105 Y N 5.120 125.425 120.300 0.009 0.000 2.434 105 Y HA 0.275 4.821 4.550 -0.008 0.000 0.341 105 Y C -0.789 175.236 175.900 0.208 0.000 0.965 105 Y CA -0.848 57.372 58.100 0.201 0.000 1.205 105 Y CB -0.107 38.528 38.460 0.293 0.000 1.121 105 Y HN 0.585 nan 8.280 nan 0.000 0.507 106 Y N 3.416 123.504 120.300 -0.353 0.000 3.234 106 Y HA -0.253 4.292 4.550 -0.008 0.000 0.207 106 Y C 1.410 177.175 175.900 -0.225 0.000 1.316 106 Y CA 1.118 59.056 58.100 -0.269 0.000 1.309 106 Y CB -1.326 36.968 38.460 -0.277 0.000 1.408 106 Y HN 0.942 nan 8.280 nan 0.000 0.544 107 G N -1.726 106.881 108.800 -0.321 0.000 2.253 107 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.251 107 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.251 107 G C 0.367 174.904 174.900 -0.605 0.000 0.998 107 G CA 0.214 45.078 45.100 -0.393 0.000 0.621 107 G HN 0.630 nan 8.290 nan 0.000 0.524 108 S N 0.741 116.145 115.700 -0.492 0.000 2.525 108 S HA 0.692 5.157 4.470 -0.008 0.000 0.278 108 S C 0.313 174.462 174.600 -0.751 0.000 1.234 108 S CA 0.037 57.938 58.200 -0.498 0.000 1.058 108 S CB 1.626 64.654 63.200 -0.287 0.000 0.983 108 S HN 0.481 nan 8.310 nan 0.000 0.495 109 S N 1.938 117.185 115.700 -0.754 0.000 2.608 109 S HA 0.758 5.223 4.470 -0.008 0.000 0.291 109 S C -1.090 172.826 174.600 -1.141 0.000 1.146 109 S CA -0.467 57.333 58.200 -0.666 0.000 1.043 109 S CB 0.394 63.493 63.200 -0.167 0.000 1.037 109 S HN 0.517 nan 8.310 nan 0.000 0.520 110 F N 1.275 120.903 119.950 -0.538 0.000 2.581 110 F HA 0.511 5.033 4.527 -0.008 0.000 0.311 110 F C -1.134 174.263 175.800 -0.671 0.000 1.113 110 F CA -0.754 56.939 58.000 -0.511 0.000 0.935 110 F CB 1.377 40.141 39.000 -0.394 0.000 1.232 110 F HN 0.440 nan 8.300 nan 0.000 0.445 111 Y N 1.931 122.156 120.300 -0.125 0.000 2.373 111 Y HA 0.612 5.157 4.550 -0.009 0.000 0.336 111 Y C -1.137 174.679 175.900 -0.141 0.000 0.979 111 Y CA -1.346 56.778 58.100 0.040 0.000 1.080 111 Y CB 1.554 40.080 38.460 0.110 0.000 1.190 111 Y HN 0.448 nan 8.280 nan 0.000 0.446 112 Y N 1.369 121.818 120.300 0.249 0.000 2.598 112 Y HA 0.639 5.184 4.550 -0.008 0.000 0.340 112 Y C -0.991 174.910 175.900 0.002 0.000 1.038 112 Y CA -1.673 56.533 58.100 0.176 0.000 1.100 112 Y CB 1.575 40.099 38.460 0.106 0.000 1.281 112 Y HN 0.438 nan 8.280 nan 0.000 0.488 113 F N 1.342 121.451 119.950 0.265 0.000 2.564 113 F HA 0.216 4.738 4.527 -0.009 0.000 0.361 113 F C 0.011 175.951 175.800 0.234 0.000 1.161 113 F CA -1.118 56.942 58.000 0.100 0.000 1.198 113 F CB 0.431 39.541 39.000 0.183 0.000 1.424 113 F HN 0.563 nan 8.300 nan 0.000 0.517 114 D N -0.180 120.342 120.400 0.202 0.000 2.232 114 D HA -0.012 4.623 4.640 -0.008 0.000 0.220 114 D C -0.014 176.438 176.300 0.253 0.000 0.982 114 D CA 0.725 54.839 54.000 0.189 0.000 0.892 114 D CB -0.203 40.595 40.800 -0.004 0.000 1.040 114 D HN 0.168 nan 8.370 nan 0.000 0.463 115 N N -0.805 117.936 118.700 0.069 0.000 2.479 115 N HA 0.377 5.112 4.740 -0.008 0.000 0.285 115 N C -1.345 174.242 175.510 0.129 0.000 1.075 115 N CA -0.527 52.599 53.050 0.126 0.000 0.967 115 N CB 0.800 39.281 38.487 -0.010 0.000 1.137 115 N HN 0.190 nan 8.380 nan 0.000 0.472 116 W N 0.380 121.690 121.300 0.016 0.000 2.844 116 W HA 0.594 5.248 4.660 -0.009 0.000 0.340 116 W C 0.525 177.088 176.519 0.074 0.000 1.093 116 W CA -0.953 56.416 57.345 0.040 0.000 1.212 116 W CB 1.093 30.566 29.460 0.022 0.000 1.422 116 W HN 0.419 nan 8.180 nan 0.000 0.515 117 G N 0.660 109.656 108.800 0.326 0.000 2.537 117 G HA2 0.191 4.146 3.960 -0.008 0.000 0.273 117 G HA3 0.191 4.146 3.960 -0.008 0.000 0.273 117 G C 0.323 175.436 174.900 0.355 0.000 1.189 117 G CA -0.403 44.851 45.100 0.257 0.000 0.881 117 G HN 0.611 nan 8.290 nan 0.000 0.535 118 Q N -0.165 119.778 119.800 0.239 0.000 2.119 118 Q HA 0.172 4.507 4.340 -0.008 0.000 0.201 118 Q C 1.283 177.414 176.000 0.218 0.000 0.972 118 Q CA 1.152 57.094 55.803 0.232 0.000 0.847 118 Q CB -0.024 28.796 28.738 0.137 0.000 0.903 118 Q HN 0.971 nan 8.270 nan 0.000 0.433 119 G N -0.296 108.550 108.800 0.076 0.000 2.440 119 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.684 119 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.684 119 G C -1.147 173.737 174.900 -0.026 0.000 1.309 119 G CA -0.378 44.614 45.100 -0.180 0.000 0.931 119 G HN 0.027 nan 8.290 nan 0.000 0.612 120 T N -0.383 114.174 114.554 0.005 0.000 2.893 120 T HA 0.771 5.116 4.350 -0.008 0.000 0.293 120 T C 0.051 174.822 174.700 0.118 0.000 1.027 120 T CA 0.472 62.619 62.100 0.079 0.000 0.988 120 T CB 1.572 70.507 68.868 0.113 0.000 1.043 120 T HN 1.043 nan 8.240 nan 0.000 0.461 121 T N 4.220 118.838 114.554 0.106 0.000 2.867 121 T HA 0.711 5.056 4.350 -0.008 0.000 0.282 121 T C -0.931 173.858 174.700 0.148 0.000 1.000 121 T CA -0.610 61.571 62.100 0.135 0.000 1.042 121 T CB 1.226 70.149 68.868 0.092 0.000 0.973 121 T HN 0.554 nan 8.240 nan 0.000 0.465 122 L N 2.876 124.222 121.223 0.205 0.000 2.438 122 L HA 0.643 4.978 4.340 -0.008 0.000 0.270 122 L C -0.508 176.476 176.870 0.191 0.000 0.972 122 L CA -0.279 54.666 54.840 0.176 0.000 0.831 122 L CB 2.052 44.206 42.059 0.158 0.000 1.273 122 L HN 0.796 nan 8.230 nan 0.000 0.405 123 T N 1.713 116.376 114.554 0.181 0.000 2.809 123 T HA 0.521 4.866 4.350 -0.008 0.000 0.296 123 T C -0.352 174.467 174.700 0.198 0.000 1.015 123 T CA -0.650 61.580 62.100 0.216 0.000 0.954 123 T CB 1.122 70.176 68.868 0.310 0.000 0.950 123 T HN 0.298 nan 8.240 nan 0.000 0.450 124 V N 3.415 123.408 119.914 0.132 0.000 2.222 124 V HA 0.422 4.537 4.120 -0.008 0.000 0.253 124 V C 0.581 176.691 176.094 0.026 0.000 1.210 124 V CA -0.311 62.034 62.300 0.076 0.000 1.079 124 V CB -0.208 31.647 31.823 0.054 0.000 1.265 124 V HN 1.009 nan 8.190 nan 0.000 0.494 125 S N 2.237 117.936 115.700 -0.001 0.000 2.503 125 S HA 0.429 4.894 4.470 -0.008 0.000 0.301 125 S C 1.156 175.616 174.600 -0.233 0.000 1.087 125 S CA -0.016 58.072 58.200 -0.187 0.000 1.042 125 S CB 1.941 64.865 63.200 -0.460 0.000 1.043 125 S HN 0.785 nan 8.310 nan 0.000 0.489 126 S N 3.062 118.628 115.700 -0.224 0.000 2.501 126 S HA 0.325 4.790 4.470 -0.008 0.000 0.220 126 S C 0.911 175.375 174.600 -0.227 0.000 0.997 126 S CA 0.120 58.217 58.200 -0.173 0.000 0.919 126 S CB -0.321 62.810 63.200 -0.115 0.000 0.778 126 S HN 0.957 nan 8.310 nan 0.000 0.523 127 A N 1.772 124.370 122.820 -0.370 0.000 2.466 127 A HA 0.500 4.815 4.320 -0.008 0.000 0.238 127 A C 0.190 177.565 177.584 -0.349 0.000 1.074 127 A CA -0.103 51.706 52.037 -0.379 0.000 0.774 127 A CB 0.101 18.803 19.000 -0.497 0.000 1.015 127 A HN 0.305 nan 8.150 nan 0.000 0.498 128 K N 0.641 120.955 120.400 -0.144 0.000 2.095 128 K HA 0.461 4.776 4.320 -0.008 0.000 0.252 128 K C 0.407 177.074 176.600 0.111 0.000 0.977 128 K CA 0.040 56.322 56.287 -0.008 0.000 0.900 128 K CB 0.893 33.401 32.500 0.014 0.000 1.060 128 K HN 0.768 nan 8.250 nan 0.000 0.449 129 T N -0.634 114.055 114.554 0.225 0.000 2.849 129 T HA 0.096 4.441 4.350 -0.008 0.000 0.289 129 T C -0.113 174.740 174.700 0.255 0.000 1.010 129 T CA -0.206 62.085 62.100 0.320 0.000 1.161 129 T CB -0.411 68.598 68.868 0.236 0.000 0.989 129 T HN 0.396 nan 8.240 nan 0.000 0.523 130 T N 6.022 120.772 114.554 0.327 0.000 2.881 130 T HA 0.519 4.864 4.350 -0.008 0.000 0.290 130 T C -2.721 172.124 174.700 0.243 0.000 1.000 130 T CA -1.237 61.003 62.100 0.234 0.000 0.978 130 T CB 1.888 70.864 68.868 0.180 0.000 0.997 130 T HN 0.375 nan 8.240 nan 0.000 0.443 131 P HA 0.238 nan 4.420 nan 0.000 0.270 131 P C -2.501 174.790 177.300 -0.015 0.000 1.223 131 P CA -1.231 61.919 63.100 0.083 0.000 0.785 131 P CB -0.129 31.610 31.700 0.065 0.000 0.923 132 P HA 0.148 nan 4.420 nan 0.000 0.286 132 P C -0.943 176.276 177.300 -0.136 0.000 1.261 132 P CA -0.221 62.783 63.100 -0.160 0.000 0.821 132 P CB 0.844 32.281 31.700 -0.438 0.000 1.013 133 S N 1.167 116.802 115.700 -0.108 0.000 2.457 133 S HA 0.364 4.829 4.470 -0.008 0.000 0.289 133 S C 0.082 174.428 174.600 -0.424 0.000 1.163 133 S CA -0.561 57.484 58.200 -0.258 0.000 1.078 133 S CB 0.562 63.674 63.200 -0.148 0.000 0.987 133 S HN 0.212 nan 8.310 nan 0.000 0.482 134 V N 4.567 124.162 119.914 -0.531 0.000 2.384 134 V HA 0.453 4.568 4.120 -0.008 0.000 0.287 134 V C -1.290 174.478 176.094 -0.543 0.000 1.020 134 V CA -0.714 61.334 62.300 -0.422 0.000 0.850 134 V CB 0.389 32.060 31.823 -0.254 0.000 0.987 134 V HN 0.792 nan 8.190 nan 0.000 0.436 135 Y N 5.735 126.037 120.300 0.003 0.000 2.376 135 Y HA 0.549 5.095 4.550 -0.006 0.000 0.340 135 Y C -2.257 173.663 175.900 0.032 0.000 0.965 135 Y CA -3.043 55.069 58.100 0.020 0.000 1.078 135 Y CB 2.208 40.686 38.460 0.029 0.000 1.193 135 Y HN 0.422 nan 8.280 nan 0.000 0.452 136 P HA 0.188 nan 4.420 nan 0.000 0.281 136 P C -0.773 176.619 177.300 0.153 0.000 1.252 136 P CA -0.076 63.112 63.100 0.147 0.000 0.778 136 P CB 1.309 33.089 31.700 0.133 0.000 0.895 137 L N 2.894 124.203 121.223 0.143 0.000 2.407 137 L HA 0.425 4.760 4.340 -0.008 0.000 0.261 137 L C 0.968 177.873 176.870 0.059 0.000 1.108 137 L CA -0.709 54.192 54.840 0.102 0.000 0.995 137 L CB 0.423 42.542 42.059 0.099 0.000 1.349 137 L HN 0.368 nan 8.230 nan 0.000 0.423 138 A N 3.639 126.509 122.820 0.083 0.000 2.351 138 A HA 0.633 4.948 4.320 -0.008 0.000 0.257 138 A C -2.231 175.397 177.584 0.073 0.000 1.087 138 A CA -1.119 50.974 52.037 0.093 0.000 0.798 138 A CB -0.099 19.031 19.000 0.217 0.000 1.033 138 A HN 0.377 nan 8.150 nan 0.000 0.488 139 P HA 0.295 nan 4.420 nan 0.000 0.271 139 P C 0.518 177.879 177.300 0.101 0.000 1.226 139 P CA 0.321 63.462 63.100 0.068 0.000 0.765 139 P CB 0.841 32.588 31.700 0.079 0.000 0.835 140 G N 1.894 110.732 108.800 0.064 0.000 2.588 140 G HA2 0.198 4.153 3.960 -0.008 0.000 0.278 140 G HA3 0.198 4.153 3.960 -0.008 0.000 0.278 140 G C 0.399 175.333 174.900 0.057 0.000 1.307 140 G CA -0.471 44.664 45.100 0.058 0.000 1.016 140 G HN 0.487 nan 8.290 nan 0.000 0.503 141 C N -1.383 117.944 119.300 0.045 0.000 2.724 141 C HA 0.580 5.035 4.460 -0.008 0.000 0.270 141 C C 2.337 177.346 174.990 0.032 0.000 2.271 141 C CA 1.403 60.445 59.018 0.039 0.000 1.857 141 C CB -0.019 27.739 27.740 0.031 0.000 1.917 141 C HN 1.532 nan 8.230 nan 0.000 0.551 142 G N -0.003 108.813 108.800 0.026 0.000 4.655 142 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.220 142 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.220 142 G C -0.045 174.869 174.900 0.023 0.000 1.403 142 G CA 0.624 45.737 45.100 0.021 0.000 0.931 142 G HN 0.757 nan 8.290 nan 0.000 0.654 143 D N 1.780 122.196 120.400 0.027 0.000 2.517 143 D HA 0.428 5.063 4.640 -0.008 0.000 0.301 143 D C 1.410 177.736 176.300 0.042 0.000 1.202 143 D CA 0.658 54.675 54.000 0.029 0.000 0.910 143 D CB 0.487 41.300 40.800 0.021 0.000 1.021 143 D HN 0.507 nan 8.370 nan 0.000 0.499 144 T N -3.103 111.481 114.554 0.051 0.000 3.037 144 T HA -0.002 4.343 4.350 -0.008 0.000 0.251 144 T C 1.334 176.076 174.700 0.070 0.000 1.079 144 T CA 0.086 62.232 62.100 0.077 0.000 1.067 144 T CB 0.199 69.113 68.868 0.076 0.000 0.948 144 T HN 0.237 nan 8.240 nan 0.000 0.496 145 T N -0.510 114.072 114.554 0.047 0.000 2.902 145 T HA 0.659 5.004 4.350 -0.008 0.000 0.280 145 T C 0.442 175.163 174.700 0.034 0.000 0.992 145 T CA -0.093 62.031 62.100 0.039 0.000 1.015 145 T CB 1.268 70.152 68.868 0.027 0.000 1.044 145 T HN 1.021 nan 8.240 nan 0.000 0.520 146 G N 0.221 109.039 108.800 0.030 0.000 2.340 146 G HA2 0.239 4.194 3.960 -0.008 0.000 0.527 146 G HA3 0.239 4.194 3.960 -0.008 0.000 0.527 146 G C 0.470 175.384 174.900 0.024 0.000 1.381 146 G CA 0.139 45.253 45.100 0.023 0.000 1.001 146 G HN 1.320 nan 8.290 nan 0.000 0.626 147 S N -0.706 115.004 115.700 0.016 0.000 2.351 147 S HA 0.128 4.594 4.470 -0.008 0.000 0.220 147 S C 1.449 176.059 174.600 0.016 0.000 1.035 147 S CA 2.099 60.308 58.200 0.014 0.000 1.031 147 S CB -0.556 62.648 63.200 0.007 0.000 0.928 147 S HN 2.280 nan 8.310 nan 0.000 0.433 148 S N -0.202 115.502 115.700 0.008 0.000 2.638 148 S HA 0.767 5.233 4.470 -0.008 0.000 0.302 148 S C -0.990 173.608 174.600 -0.003 0.000 1.096 148 S CA -0.766 57.433 58.200 -0.001 0.000 0.953 148 S CB 1.939 65.124 63.200 -0.026 0.000 1.107 148 S HN 0.550 nan 8.310 nan 0.000 0.503 149 V N 1.436 121.339 119.914 -0.017 0.000 2.531 149 V HA 0.605 4.720 4.120 -0.008 0.000 0.301 149 V C -0.765 175.235 176.094 -0.156 0.000 1.034 149 V CA -0.194 62.081 62.300 -0.042 0.000 0.865 149 V CB 1.808 33.661 31.823 0.049 0.000 0.995 149 V HN 1.100 nan 8.190 nan 0.000 0.424 150 T N 8.404 122.861 114.554 -0.162 0.000 2.743 150 T HA 0.532 4.877 4.350 -0.008 0.000 0.293 150 T C -0.325 174.205 174.700 -0.282 0.000 0.945 150 T CA -0.275 61.691 62.100 -0.223 0.000 1.030 150 T CB 0.620 69.400 68.868 -0.147 0.000 0.912 150 T HN 0.386 nan 8.240 nan 0.000 0.483 151 L N 2.161 123.145 121.223 -0.397 0.000 2.347 151 L HA 0.953 5.288 4.340 -0.008 0.000 0.268 151 L C 0.868 177.593 176.870 -0.243 0.000 1.019 151 L CA -0.522 54.090 54.840 -0.381 0.000 0.806 151 L CB 1.051 42.795 42.059 -0.524 0.000 1.339 151 L HN 0.830 nan 8.230 nan 0.000 0.463 152 G N -1.118 107.692 108.800 0.017 0.000 2.600 152 G HA2 0.526 4.482 3.960 -0.008 0.000 0.293 152 G HA3 0.526 4.482 3.960 -0.008 0.000 0.293 152 G C -2.207 172.981 174.900 0.480 0.000 1.408 152 G CA -0.276 44.986 45.100 0.269 0.000 0.782 152 G HN 0.566 nan 8.290 nan 0.000 0.482 153 c N -0.016 118.850 118.600 0.443 0.000 2.516 153 c HA 0.565 5.130 4.570 -0.008 0.000 0.338 153 c C -0.616 173.583 174.090 0.182 0.000 1.132 153 c CA -0.602 55.862 56.329 0.225 0.000 1.310 153 c CB 0.515 43.027 42.510 0.004 0.000 1.898 153 c HN 0.770 nan 8.230 nan 0.000 0.452 154 L N 5.685 127.006 121.223 0.164 0.000 2.255 154 L HA 0.630 4.965 4.340 -0.008 0.000 0.289 154 L C -0.451 176.504 176.870 0.141 0.000 1.046 154 L CA 0.291 55.239 54.840 0.181 0.000 0.816 154 L CB 0.875 43.075 42.059 0.235 0.000 1.197 154 L HN 0.502 nan 8.230 nan 0.000 0.427 155 V N 6.026 125.999 119.914 0.099 0.000 2.333 155 V HA 0.445 4.560 4.120 -0.008 0.000 0.274 155 V C 0.204 176.381 176.094 0.138 0.000 1.028 155 V CA -0.593 61.715 62.300 0.013 0.000 0.851 155 V CB 0.907 32.672 31.823 -0.097 0.000 1.000 155 V HN 0.723 nan 8.190 nan 0.000 0.456 156 K N 3.026 123.517 120.400 0.151 0.000 2.328 156 K HA 0.647 4.962 4.320 -0.008 0.000 0.246 156 K C 0.571 177.340 176.600 0.281 0.000 0.955 156 K CA -0.156 56.287 56.287 0.261 0.000 0.817 156 K CB 1.858 34.541 32.500 0.306 0.000 1.208 156 K HN 0.923 nan 8.250 nan 0.000 0.432 157 G N 3.323 112.291 108.800 0.279 0.000 2.325 157 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.274 157 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.274 157 G C -0.901 174.155 174.900 0.261 0.000 0.921 157 G CA 1.182 46.406 45.100 0.206 0.000 1.340 157 G HN 0.555 nan 8.290 nan 0.000 0.447 158 Y N -1.155 119.214 120.300 0.114 0.000 2.605 158 Y HA 0.884 5.429 4.550 -0.008 0.000 0.343 158 Y C -0.751 175.385 175.900 0.394 0.000 1.036 158 Y CA -3.632 54.519 58.100 0.084 0.000 1.065 158 Y CB 1.371 39.654 38.460 -0.295 0.000 1.288 158 Y HN 0.519 nan 8.280 nan 0.000 0.481 159 F N 2.927 123.071 119.950 0.323 0.000 2.654 159 F HA 0.632 5.157 4.527 -0.004 0.000 0.314 159 F C -2.913 173.135 175.800 0.413 0.000 1.116 159 F CA -1.887 56.322 58.000 0.347 0.000 1.017 159 F CB 2.284 41.373 39.000 0.147 0.000 1.285 159 F HN 0.469 nan 8.300 nan 0.000 0.448 160 P HA 0.162 nan 4.420 nan 0.000 0.312 160 P C -0.853 176.315 177.300 -0.219 0.000 1.308 160 P CA -0.196 62.380 63.100 -0.875 0.000 0.743 160 P CB 0.861 32.149 31.700 -0.686 0.000 1.364 161 E N -0.676 119.242 120.200 -0.471 0.000 2.391 161 E HA 0.270 4.615 4.350 -0.008 0.000 0.255 161 E C -0.825 175.697 176.600 -0.130 0.000 1.187 161 E CA -0.217 55.840 56.400 -0.571 0.000 0.941 161 E CB 0.087 29.283 29.700 -0.840 0.000 1.010 161 E HN 0.435 nan 8.360 nan 0.000 0.458 162 S N 0.182 115.871 115.700 -0.018 0.000 3.092 162 S HA -0.067 4.398 4.470 -0.008 0.000 0.852 162 S C -1.596 173.061 174.600 0.094 0.000 0.620 162 S CA 0.116 58.323 58.200 0.012 0.000 1.539 162 S CB -0.556 62.619 63.200 -0.042 0.000 1.051 162 S HN 0.456 nan 8.310 nan 0.000 0.830 163 V N 5.803 125.738 119.914 0.036 0.000 2.777 163 V HA 0.840 4.955 4.120 -0.008 0.000 0.306 163 V C -0.372 175.686 176.094 -0.060 0.000 1.112 163 V CA 0.145 62.418 62.300 -0.045 0.000 0.917 163 V CB 2.484 34.128 31.823 -0.298 0.000 1.018 163 V HN 0.850 nan 8.190 nan 0.000 0.426 164 T N 5.943 120.458 114.554 -0.065 0.000 2.792 164 T HA 0.615 4.960 4.350 -0.008 0.000 0.280 164 T C -0.544 174.102 174.700 -0.091 0.000 0.990 164 T CA -0.334 61.732 62.100 -0.058 0.000 0.960 164 T CB 1.442 70.286 68.868 -0.040 0.000 0.939 164 T HN 1.127 nan 8.240 nan 0.000 0.439 165 V N 1.394 121.254 119.914 -0.090 0.000 2.513 165 V HA 0.957 5.072 4.120 -0.008 0.000 0.299 165 V C -0.186 175.812 176.094 -0.161 0.000 1.035 165 V CA -0.752 61.447 62.300 -0.168 0.000 0.889 165 V CB 1.389 33.092 31.823 -0.199 0.000 0.988 165 V HN 0.977 nan 8.190 nan 0.000 0.440 166 T N 1.548 115.953 114.554 -0.247 0.000 2.848 166 T HA 0.649 4.994 4.350 -0.008 0.000 0.285 166 T C -0.980 173.554 174.700 -0.277 0.000 0.995 166 T CA -0.359 61.648 62.100 -0.155 0.000 0.970 166 T CB 1.030 69.855 68.868 -0.072 0.000 0.976 166 T HN 0.780 nan 8.240 nan 0.000 0.441 167 W N 1.994 123.276 121.300 -0.030 0.000 2.375 167 W HA 0.581 5.237 4.660 -0.007 0.000 0.336 167 W C -0.011 176.494 176.519 -0.023 0.000 1.160 167 W CA -0.503 56.823 57.345 -0.032 0.000 1.266 167 W CB 0.965 30.397 29.460 -0.046 0.000 1.195 167 W HN 0.681 nan 8.180 nan 0.000 0.599 168 N N 1.499 120.334 118.700 0.225 0.000 2.653 168 N HA 0.211 4.946 4.740 -0.008 0.000 0.261 168 N C -1.216 174.376 175.510 0.137 0.000 1.216 168 N CA -0.435 52.694 53.050 0.132 0.000 0.784 168 N CB 1.617 40.143 38.487 0.065 0.000 1.327 168 N HN 0.200 nan 8.380 nan 0.000 0.539 169 S N 0.095 115.868 115.700 0.123 0.000 2.608 169 S HA 0.587 5.052 4.470 -0.008 0.000 0.291 169 S C 1.156 175.802 174.600 0.078 0.000 1.146 169 S CA -0.600 57.661 58.200 0.103 0.000 1.043 169 S CB 0.868 64.111 63.200 0.071 0.000 1.037 169 S HN 0.578 nan 8.310 nan 0.000 0.520 170 G N 1.267 110.116 108.800 0.082 0.000 3.279 170 G HA2 0.322 4.277 3.960 -0.008 0.000 0.230 170 G HA3 0.322 4.277 3.960 -0.008 0.000 0.230 170 G C 0.711 175.640 174.900 0.049 0.000 1.230 170 G CA 0.412 45.550 45.100 0.062 0.000 0.891 170 G HN 0.946 nan 8.290 nan 0.000 0.518 171 S N -1.219 114.507 115.700 0.044 0.000 6.019 171 S HA 0.205 4.670 4.470 -0.008 0.000 0.113 171 S C 0.114 174.726 174.600 0.019 0.000 1.136 171 S CA -0.255 57.964 58.200 0.031 0.000 1.404 171 S CB 0.441 63.662 63.200 0.035 0.000 2.048 171 S HN 0.131 nan 8.310 nan 0.000 0.602 172 L N 3.426 124.656 121.223 0.011 0.000 2.511 172 L HA 0.467 4.802 4.340 -0.008 0.000 0.252 172 L C -0.552 176.296 176.870 -0.037 0.000 1.542 172 L CA -0.327 54.507 54.840 -0.009 0.000 0.822 172 L CB 1.562 43.613 42.059 -0.014 0.000 1.050 172 L HN 0.518 nan 8.230 nan 0.000 0.516 173 S N -1.958 113.723 115.700 -0.031 0.000 3.900 173 S HA 0.185 4.650 4.470 -0.008 0.000 0.248 173 S C 0.941 175.479 174.600 -0.104 0.000 1.310 173 S CA -0.532 57.619 58.200 -0.082 0.000 0.915 173 S CB 0.579 63.771 63.200 -0.013 0.000 1.588 173 S HN 0.453 nan 8.310 nan 0.000 0.472 174 S N 2.250 117.875 115.700 -0.125 0.000 2.303 174 S HA 0.028 4.493 4.470 -0.008 0.000 0.207 174 S C 1.009 175.508 174.600 -0.169 0.000 1.025 174 S CA 0.166 58.297 58.200 -0.115 0.000 0.953 174 S CB -0.362 62.785 63.200 -0.089 0.000 0.932 174 S HN 0.660 nan 8.310 nan 0.000 0.472 175 S N 2.602 118.160 115.700 -0.237 0.000 3.024 175 S HA 0.277 4.742 4.470 -0.008 0.000 0.316 175 S C -0.435 173.840 174.600 -0.541 0.000 1.197 175 S CA -0.264 57.721 58.200 -0.357 0.000 1.097 175 S CB -0.281 62.691 63.200 -0.380 0.000 1.471 175 S HN 0.186 nan 8.310 nan 0.000 0.543 176 V N 4.510 124.194 119.914 -0.383 0.000 2.383 176 V HA 0.294 4.409 4.120 -0.008 0.000 0.275 176 V C -0.038 175.941 176.094 -0.191 0.000 1.036 176 V CA -0.597 61.492 62.300 -0.351 0.000 0.889 176 V CB 0.421 32.155 31.823 -0.149 0.000 0.985 176 V HN 0.754 nan 8.190 nan 0.000 0.459 177 H N 2.073 120.991 119.070 -0.253 0.000 2.792 177 H HA 0.367 4.918 4.556 -0.009 0.000 0.298 177 H C -0.263 174.695 175.328 -0.618 0.000 1.042 177 H CA -0.605 55.179 56.048 -0.440 0.000 1.300 177 H CB 1.334 30.794 29.762 -0.503 0.000 1.431 177 H HN 0.582 nan 8.280 nan 0.000 0.496 178 T N 4.303 118.673 114.554 -0.306 0.000 2.771 178 T HA 0.214 4.559 4.350 -0.008 0.000 0.291 178 T C -0.197 174.302 174.700 -0.335 0.000 0.954 178 T CA -0.326 61.663 62.100 -0.184 0.000 1.045 178 T CB 0.203 69.063 68.868 -0.013 0.000 0.917 178 T HN 0.227 nan 8.240 nan 0.000 0.484 179 F N 4.446 124.457 119.950 0.101 0.000 2.425 179 F HA 0.445 4.967 4.527 -0.007 0.000 0.331 179 F C -1.535 174.311 175.800 0.076 0.000 1.085 179 F CA -2.639 55.407 58.000 0.077 0.000 1.028 179 F CB 0.537 39.584 39.000 0.079 0.000 1.177 179 F HN 0.343 nan 8.300 nan 0.000 0.487 180 P HA 0.137 nan 4.420 nan 0.000 0.269 180 P C -0.722 176.684 177.300 0.178 0.000 1.215 180 P CA -0.325 62.873 63.100 0.163 0.000 0.780 180 P CB 0.636 32.411 31.700 0.126 0.000 0.898 181 A N 2.448 125.360 122.820 0.154 0.000 2.466 181 A HA 0.180 4.495 4.320 -0.008 0.000 0.238 181 A C 0.619 178.321 177.584 0.196 0.000 1.074 181 A CA -0.056 52.096 52.037 0.191 0.000 0.774 181 A CB -0.447 18.633 19.000 0.132 0.000 1.015 181 A HN 0.679 nan 8.150 nan 0.000 0.498 182 L N 2.500 123.848 121.223 0.209 0.000 3.255 182 L HA 0.236 4.571 4.340 -0.008 0.000 0.293 182 L C 0.091 177.029 176.870 0.114 0.000 1.302 182 L CA -0.505 54.423 54.840 0.146 0.000 0.977 182 L CB 0.009 42.131 42.059 0.105 0.000 1.390 182 L HN 0.846 nan 8.230 nan 0.000 0.588 183 L N 1.318 122.625 121.223 0.141 0.000 3.741 183 L HA -0.291 4.044 4.340 -0.008 0.000 0.421 183 L C 1.222 178.056 176.870 -0.060 0.000 0.871 183 L CA 0.455 55.249 54.840 -0.076 0.000 0.813 183 L CB 0.384 42.350 42.059 -0.155 0.000 1.331 183 L HN 0.508 nan 8.230 nan 0.000 0.753 184 Q N 2.379 122.140 119.800 -0.065 0.000 1.940 184 Q HA 0.094 4.429 4.340 -0.008 0.000 0.200 184 Q C 0.614 176.578 176.000 -0.061 0.000 0.977 184 Q CA 1.479 57.260 55.803 -0.037 0.000 0.841 184 Q CB -0.027 28.704 28.738 -0.012 0.000 0.901 184 Q HN 0.787 nan 8.270 nan 0.000 0.446 185 S N -0.399 115.254 115.700 -0.078 0.000 2.139 185 S HA 0.476 4.941 4.470 -0.008 0.000 0.183 185 S C 0.412 174.936 174.600 -0.126 0.000 1.473 185 S CA 0.157 58.307 58.200 -0.083 0.000 1.263 185 S CB 0.770 63.937 63.200 -0.054 0.000 1.170 185 S HN 0.635 nan 8.310 nan 0.000 0.430 186 G N 1.262 109.955 108.800 -0.177 0.000 2.225 186 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.254 186 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.254 186 G C -0.128 174.608 174.900 -0.274 0.000 0.988 186 G CA 0.043 44.993 45.100 -0.250 0.000 0.625 186 G HN 0.533 nan 8.290 nan 0.000 0.527 187 L N -0.406 120.677 121.223 -0.234 0.000 2.370 187 L HA 0.733 5.068 4.340 -0.008 0.000 0.266 187 L C 0.445 177.120 176.870 -0.325 0.000 1.002 187 L CA -1.654 53.069 54.840 -0.194 0.000 0.818 187 L CB 1.322 43.359 42.059 -0.038 0.000 1.325 187 L HN 0.080 nan 8.230 nan 0.000 0.418 188 Y N -0.193 119.924 120.300 -0.305 0.000 2.378 188 Y HA 0.628 5.176 4.550 -0.004 0.000 0.351 188 Y C 0.377 176.228 175.900 -0.081 0.000 1.351 188 Y CA -0.501 57.400 58.100 -0.332 0.000 1.616 188 Y CB 1.040 39.073 38.460 -0.711 0.000 1.622 188 Y HN 0.407 nan 8.280 nan 0.000 0.568 189 T N 1.533 116.267 114.554 0.300 0.000 3.709 189 T HA 0.474 4.819 4.350 -0.008 0.000 0.378 189 T C -1.167 173.712 174.700 0.298 0.000 1.352 189 T CA -0.901 61.392 62.100 0.322 0.000 1.144 189 T CB 0.786 69.768 68.868 0.189 0.000 1.289 189 T HN 0.554 nan 8.240 nan 0.000 0.476 190 M N 0.504 120.283 119.600 0.298 0.000 2.779 190 M HA 0.988 5.463 4.480 -0.008 0.000 0.277 190 M C -1.005 175.425 176.300 0.218 0.000 1.284 190 M CA -0.653 54.794 55.300 0.246 0.000 0.801 190 M CB 1.654 34.405 32.600 0.251 0.000 1.712 190 M HN 0.283 nan 8.290 nan 0.000 0.453 191 S N -0.475 115.395 115.700 0.284 0.000 2.588 191 S HA 0.875 5.340 4.470 -0.008 0.000 0.275 191 S C -1.529 173.391 174.600 0.533 0.000 1.130 191 S CA -0.823 57.577 58.200 0.334 0.000 0.855 191 S CB 1.959 65.283 63.200 0.208 0.000 1.116 191 S HN 0.838 nan 8.310 nan 0.000 0.472 192 S N 1.336 117.332 115.700 0.495 0.000 2.572 192 S HA 0.726 5.191 4.470 -0.008 0.000 0.274 192 S C -1.193 173.724 174.600 0.530 0.000 1.150 192 S CA -0.521 57.984 58.200 0.509 0.000 0.944 192 S CB 1.030 64.541 63.200 0.519 0.000 1.071 192 S HN 0.909 nan 8.310 nan 0.000 0.479 193 S N 2.834 118.682 115.700 0.246 0.000 2.542 193 S HA 0.875 5.340 4.470 -0.008 0.000 0.293 193 S C -0.966 173.266 174.600 -0.613 0.000 1.089 193 S CA -0.700 57.436 58.200 -0.107 0.000 0.961 193 S CB 1.652 64.901 63.200 0.081 0.000 1.062 193 S HN 0.868 nan 8.310 nan 0.000 0.483 194 V N 1.618 120.942 119.914 -0.983 0.000 2.876 194 V HA 0.778 4.893 4.120 -0.008 0.000 0.312 194 V C -0.896 174.823 176.094 -0.624 0.000 1.085 194 V CA -0.180 61.530 62.300 -0.983 0.000 0.945 194 V CB 2.455 33.396 31.823 -1.470 0.000 1.017 194 V HN 1.145 nan 8.190 nan 0.000 0.428 195 T N 5.030 119.307 114.554 -0.462 0.000 2.807 195 T HA 0.725 5.070 4.350 -0.008 0.000 0.279 195 T C -0.799 173.765 174.700 -0.227 0.000 0.993 195 T CA -0.336 61.577 62.100 -0.313 0.000 0.970 195 T CB 1.381 70.098 68.868 -0.251 0.000 0.950 195 T HN 1.085 nan 8.240 nan 0.000 0.441 196 V N 1.248 121.058 119.914 -0.174 0.000 2.971 196 V HA 0.792 4.907 4.120 -0.008 0.000 0.309 196 V C -2.934 173.137 176.094 -0.038 0.000 1.130 196 V CA -3.079 59.166 62.300 -0.093 0.000 0.964 196 V CB 2.034 33.816 31.823 -0.069 0.000 1.029 196 V HN 0.579 nan 8.190 nan 0.000 0.427 197 P HA 0.155 nan 4.420 nan 0.000 0.269 197 P C 0.656 177.991 177.300 0.059 0.000 1.209 197 P CA 0.185 63.296 63.100 0.017 0.000 0.776 197 P CB 1.141 32.850 31.700 0.015 0.000 0.876 198 S N 0.973 116.712 115.700 0.065 0.000 2.571 198 S HA -0.081 4.384 4.470 -0.008 0.000 0.245 198 S C 1.419 176.075 174.600 0.094 0.000 0.976 198 S CA 1.318 59.580 58.200 0.102 0.000 0.954 198 S CB -0.769 62.478 63.200 0.079 0.000 0.756 198 S HN 0.669 nan 8.310 nan 0.000 0.535 199 S N -0.344 115.401 115.700 0.074 0.000 2.559 199 S HA 0.075 4.540 4.470 -0.008 0.000 0.226 199 S C 1.081 175.719 174.600 0.065 0.000 1.000 199 S CA 0.132 58.364 58.200 0.054 0.000 0.948 199 S CB 0.125 63.345 63.200 0.034 0.000 0.870 199 S HN 0.460 nan 8.310 nan 0.000 0.497 200 T N -3.007 111.609 114.554 0.105 0.000 3.182 200 T HA 0.404 4.749 4.350 -0.008 0.000 0.277 200 T C -0.664 174.170 174.700 0.224 0.000 1.013 200 T CA -0.585 61.587 62.100 0.120 0.000 0.900 200 T CB -0.460 68.463 68.868 0.091 0.000 1.098 200 T HN 0.511 nan 8.240 nan 0.000 0.543 201 W N 1.365 122.668 121.300 0.005 0.000 3.800 201 W HA 0.487 5.142 4.660 -0.008 0.000 0.299 201 W C -2.848 173.677 176.519 0.010 0.000 1.231 201 W CA -1.780 55.572 57.345 0.011 0.000 1.232 201 W CB 1.247 30.713 29.460 0.011 0.000 1.291 201 W HN -0.162 nan 8.180 nan 0.000 0.514 202 P HA -0.133 nan 4.420 nan 0.000 0.226 202 P C 1.742 178.875 177.300 -0.278 0.000 1.153 202 P CA 2.144 64.723 63.100 -0.867 0.000 0.777 202 P CB 0.219 31.463 31.700 -0.760 0.000 0.794 203 S N -0.931 114.688 115.700 -0.135 0.000 2.404 203 S HA -0.246 4.219 4.470 -0.008 0.000 0.230 203 S C 1.101 175.709 174.600 0.013 0.000 1.046 203 S CA 1.093 59.267 58.200 -0.042 0.000 1.135 203 S CB -1.267 61.928 63.200 -0.009 0.000 1.056 203 S HN 0.123 nan 8.310 nan 0.000 0.426 204 Q N 1.859 121.704 119.800 0.075 0.000 2.299 204 Q HA 0.473 4.808 4.340 -0.008 0.000 0.246 204 Q C -0.638 175.462 176.000 0.167 0.000 0.935 204 Q CA 0.239 56.105 55.803 0.105 0.000 0.887 204 Q CB 1.055 29.860 28.738 0.111 0.000 1.223 204 Q HN 0.429 nan 8.270 nan 0.000 0.439 205 T N 2.037 116.673 114.554 0.136 0.000 2.737 205 T HA 0.375 4.720 4.350 -0.008 0.000 0.296 205 T C -0.561 174.251 174.700 0.188 0.000 0.922 205 T CA -0.422 61.775 62.100 0.162 0.000 1.079 205 T CB 0.214 69.143 68.868 0.101 0.000 0.892 205 T HN 0.242 nan 8.240 nan 0.000 0.514 206 V N 4.327 124.396 119.914 0.258 0.000 2.459 206 V HA 0.635 4.750 4.120 -0.008 0.000 0.295 206 V C 0.257 176.471 176.094 0.201 0.000 1.029 206 V CA -0.649 61.787 62.300 0.226 0.000 0.874 206 V CB 1.906 33.840 31.823 0.187 0.000 0.985 206 V HN 0.938 nan 8.190 nan 0.000 0.438 207 T N 3.062 117.709 114.554 0.155 0.000 2.952 207 T HA 0.375 4.720 4.350 -0.008 0.000 0.305 207 T C -0.558 174.069 174.700 -0.121 0.000 1.064 207 T CA -0.474 61.647 62.100 0.035 0.000 1.008 207 T CB 1.368 70.243 68.868 0.011 0.000 1.078 207 T HN 1.008 nan 8.240 nan 0.000 0.459 208 c N 2.004 120.389 118.600 -0.359 0.000 2.329 208 c HA 0.885 5.450 4.570 -0.008 0.000 0.329 208 c C 0.215 174.031 174.090 -0.456 0.000 1.275 208 c CA -0.639 55.218 56.329 -0.786 0.000 1.726 208 c CB -0.100 41.551 42.510 -1.430 0.000 2.291 208 c HN 0.752 nan 8.230 nan 0.000 0.514 209 S N 2.696 118.156 115.700 -0.401 0.000 2.462 209 S HA 0.711 5.176 4.470 -0.008 0.000 0.294 209 S C -0.296 174.153 174.600 -0.251 0.000 1.144 209 S CA -0.467 57.583 58.200 -0.249 0.000 1.088 209 S CB 1.447 64.546 63.200 -0.168 0.000 1.009 209 S HN 0.804 nan 8.310 nan 0.000 0.484 210 V N 1.996 121.790 119.914 -0.200 0.000 2.680 210 V HA 0.879 4.994 4.120 -0.008 0.000 0.309 210 V C -0.176 175.839 176.094 -0.131 0.000 1.052 210 V CA -0.673 61.516 62.300 -0.186 0.000 0.908 210 V CB 1.696 33.394 31.823 -0.209 0.000 1.001 210 V HN 0.991 nan 8.190 nan 0.000 0.431 211 A N 2.387 125.141 122.820 -0.111 0.000 2.393 211 A HA 0.727 5.042 4.320 -0.008 0.000 0.306 211 A C -0.863 176.721 177.584 0.000 0.000 1.050 211 A CA -0.457 51.547 52.037 -0.055 0.000 0.724 211 A CB 1.122 20.091 19.000 -0.051 0.000 1.248 211 A HN 0.995 nan 8.150 nan 0.000 0.424 212 H N 3.946 122.956 119.070 -0.101 0.000 2.569 212 H HA 0.258 4.811 4.556 -0.006 0.000 0.247 212 H C -2.271 173.036 175.328 -0.036 0.000 1.346 212 H CA -1.869 54.132 56.048 -0.078 0.000 1.502 212 H CB 1.399 31.119 29.762 -0.070 0.000 1.512 212 H HN 0.386 nan 8.280 nan 0.000 0.502 213 P HA -0.205 nan 4.420 nan 0.000 0.216 213 P C 1.465 178.657 177.300 -0.180 0.000 1.154 213 P CA 1.950 64.978 63.100 -0.120 0.000 0.865 213 P CB 0.214 31.858 31.700 -0.094 0.000 0.789 214 A N -0.413 122.203 122.820 -0.340 0.000 2.032 214 A HA -0.197 4.118 4.320 -0.008 0.000 0.221 214 A C 2.130 179.593 177.584 -0.202 0.000 1.165 214 A CA 2.419 54.275 52.037 -0.302 0.000 0.645 214 A CB -1.221 17.525 19.000 -0.424 0.000 0.807 214 A HN 0.394 nan 8.150 nan 0.000 0.453 215 S N -3.989 111.587 115.700 -0.206 0.000 2.578 215 S HA 0.291 4.756 4.470 -0.008 0.000 0.228 215 S C 0.841 175.450 174.600 0.014 0.000 1.022 215 S CA 0.921 59.121 58.200 0.001 0.000 0.967 215 S CB 0.187 63.511 63.200 0.206 0.000 0.914 215 S HN 0.804 nan 8.310 nan 0.000 0.515 216 S N 1.112 116.800 115.700 -0.021 0.000 2.829 216 S HA -0.193 4.272 4.470 -0.008 0.000 0.267 216 S C 0.606 175.212 174.600 0.009 0.000 1.293 216 S CA 1.494 59.688 58.200 -0.010 0.000 1.375 216 S CB -2.624 60.570 63.200 -0.009 0.000 1.700 216 S HN 1.185 nan 8.310 nan 0.000 0.668 217 T N 0.407 114.984 114.554 0.037 0.000 2.930 217 T HA 0.493 4.838 4.350 -0.008 0.000 0.306 217 T C -0.121 174.581 174.700 0.004 0.000 1.045 217 T CA 0.424 62.539 62.100 0.024 0.000 1.134 217 T CB 1.633 70.524 68.868 0.038 0.000 0.961 217 T HN 0.320 nan 8.240 nan 0.000 0.545 218 T N 1.534 116.074 114.554 -0.022 0.000 2.886 218 T HA 0.562 4.907 4.350 -0.008 0.000 0.292 218 T C -1.221 173.441 174.700 -0.063 0.000 1.012 218 T CA -0.666 61.407 62.100 -0.046 0.000 0.982 218 T CB 1.102 69.944 68.868 -0.044 0.000 1.018 218 T HN 0.644 nan 8.240 nan 0.000 0.451 219 V N 4.365 124.224 119.914 -0.092 0.000 2.588 219 V HA 0.539 4.654 4.120 -0.008 0.000 0.304 219 V C -0.881 175.141 176.094 -0.119 0.000 1.042 219 V CA -0.863 61.375 62.300 -0.104 0.000 0.877 219 V CB 2.042 33.788 31.823 -0.129 0.000 0.996 219 V HN 0.878 nan 8.190 nan 0.000 0.425 220 D N 3.091 123.433 120.400 -0.097 0.000 2.344 220 D HA 0.599 5.234 4.640 -0.008 0.000 0.239 220 D C -0.491 175.759 176.300 -0.084 0.000 1.064 220 D CA -0.404 53.537 54.000 -0.098 0.000 0.829 220 D CB 1.843 42.603 40.800 -0.066 0.000 1.129 220 D HN 0.424 nan 8.370 nan 0.000 0.506 221 K N 1.994 122.333 120.400 -0.101 0.000 2.502 221 K HA 0.299 4.614 4.320 -0.008 0.000 0.254 221 K C -0.770 175.818 176.600 -0.020 0.000 0.947 221 K CA -0.848 55.403 56.287 -0.061 0.000 0.834 221 K CB 1.009 33.461 32.500 -0.079 0.000 1.112 221 K HN -0.038 nan 8.250 nan 0.000 0.427 222 K N 4.444 124.862 120.400 0.030 0.000 2.249 222 K HA 0.223 4.538 4.320 -0.008 0.000 0.280 222 K C -0.669 176.017 176.600 0.143 0.000 1.033 222 K CA -0.472 55.866 56.287 0.086 0.000 0.946 222 K CB 0.602 33.154 32.500 0.086 0.000 1.005 222 K HN 0.600 nan 8.250 nan 0.000 0.469 223 L N 4.967 126.322 121.223 0.220 0.000 2.312 223 L HA 0.231 4.566 4.340 -0.008 0.000 0.287 223 L C 0.311 177.488 176.870 0.513 0.000 1.091 223 L CA 0.296 55.316 54.840 0.299 0.000 0.846 223 L CB 0.312 42.494 42.059 0.206 0.000 1.219 223 L HN 0.580 nan 8.230 nan 0.000 0.439 224 E N 4.811 125.238 120.200 0.378 0.000 2.202 224 E HA 0.423 4.768 4.350 -0.008 0.000 0.272 224 E C -2.184 174.633 176.600 0.361 0.000 0.951 224 E CA -1.901 54.685 56.400 0.309 0.000 0.813 224 E CB 1.430 31.217 29.700 0.144 0.000 1.151 224 E HN 0.367 nan 8.360 nan 0.000 0.398 225 P HA -0.062 nan 4.420 nan 0.000 0.267 225 P C -1.013 176.366 177.300 0.133 0.000 1.201 225 P CA 0.071 63.240 63.100 0.116 0.000 0.775 225 P CB 0.449 32.030 31.700 -0.198 0.000 0.854 226 S N 0.580 116.372 115.700 0.154 0.000 2.429 226 S HA 0.741 5.206 4.470 -0.008 0.000 0.302 226 S C 0.248 174.886 174.600 0.063 0.000 1.115 226 S CA -0.597 57.665 58.200 0.104 0.000 1.095 226 S CB 1.406 64.673 63.200 0.112 0.000 0.987 226 S HN 0.561 nan 8.310 nan 0.000 0.474 227 G N 2.228 111.053 108.800 0.041 0.000 3.107 227 G HA2 0.752 4.707 3.960 -0.008 0.000 0.232 227 G HA3 0.752 4.707 3.960 -0.008 0.000 0.232 227 G C -2.229 172.684 174.900 0.023 0.000 1.339 227 G CA -1.391 43.723 45.100 0.024 0.000 1.033 227 G HN 0.644 nan 8.290 nan 0.000 0.567 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.108 63.100 0.013 0.000 0.800 228 P CB 0.000 31.705 31.700 0.008 0.000 0.726