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 2hbv_1_B DATA FIRST_RESID 4 DATA SEQUENCE PRIDMHSHFF PRISEQEAAK FDANHAPWLQ VSAKGDTGSI MMGKNNFRPV DATA SEQUENCE YQALWDPAFR IEEMDAQGVD VQVTCATPVM FGYTWEANKA AQWAERMNDF DATA SEQUENCE ALEFAAHNPQ RIKVLAQVPL QDLDLACKEA SRAVAAGHLG IQIGNHLGDK DATA SEQUENCE DLDDATLEAF LTHCANEDIP ILVHPWDMMG GQRMKKWMLP WLVAMPAETQ DATA SEQUENCE LAILSLILSG AFERIPKSLK ICFGHGGGSF AFLLGRVDNA WRHRDIVRED DATA SEQUENCE CPRPPSEYVD RFFVDSAVFN PGALELLVSV MGEDRVMLGS DYPFPLGEQK DATA SEQUENCE IGGLVLSSNL GESAKDKIIS GNASKFFNIN 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.004 0.000 1.155 4 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 4 P CB 0.000 31.701 31.700 0.002 0.000 0.726 5 R N 0.827 121.320 120.500 -0.011 0.000 2.510 5 R HA 0.684 5.041 4.340 0.029 0.000 0.294 5 R C -1.169 175.118 176.300 -0.021 0.000 1.056 5 R CA -0.471 55.620 56.100 -0.015 0.000 0.918 5 R CB 0.771 31.057 30.300 -0.024 0.000 1.187 5 R HN 0.436 nan 8.270 nan 0.000 0.437 6 I N 3.005 123.569 120.570 -0.011 0.000 2.378 6 I HA 0.227 4.415 4.170 0.029 0.000 0.291 6 I C -0.691 175.414 176.117 -0.021 0.000 0.992 6 I CA -0.792 60.498 61.300 -0.017 0.000 1.154 6 I CB 1.920 39.926 38.000 0.010 0.000 1.315 6 I HN 0.502 nan 8.210 nan 0.000 0.448 7 D N 7.294 127.665 120.400 -0.048 0.000 2.427 7 D HA 0.305 4.962 4.640 0.029 0.000 0.226 7 D C 0.284 176.554 176.300 -0.050 0.000 1.076 7 D CA -0.636 53.338 54.000 -0.043 0.000 0.849 7 D CB 1.308 42.063 40.800 -0.074 0.000 1.052 7 D HN 0.425 nan 8.370 nan 0.000 0.515 8 M N 2.102 121.691 119.600 -0.019 0.000 2.431 8 M HA 0.281 4.778 4.480 0.029 0.000 0.237 8 M C -0.428 175.871 176.300 -0.002 0.000 1.130 8 M CA 0.025 55.281 55.300 -0.073 0.000 1.002 8 M CB -0.565 32.046 32.600 0.018 0.000 1.524 8 M HN 0.347 nan 8.290 nan 0.000 0.482 9 H N 1.194 120.222 119.070 -0.071 0.000 2.991 9 H HA 0.698 5.271 4.556 0.028 0.000 0.304 9 H C -1.290 173.984 175.328 -0.089 0.000 1.040 9 H CA -0.364 55.642 56.048 -0.069 0.000 1.410 9 H CB 0.626 30.377 29.762 -0.019 0.000 1.529 9 H HN 0.416 nan 8.280 nan 0.000 0.509 10 S N 4.006 119.729 115.700 0.039 0.000 2.588 10 S HA 0.418 4.905 4.470 0.029 0.000 0.269 10 S C -1.670 172.744 174.600 -0.310 0.000 1.157 10 S CA -1.059 57.112 58.200 -0.048 0.000 0.824 10 S CB 2.368 65.635 63.200 0.112 0.000 1.126 10 S HN 0.612 nan 8.310 nan 0.000 0.464 11 H N 0.411 119.524 119.070 0.071 0.000 2.821 11 H HA 0.685 5.259 4.556 0.031 0.000 0.373 11 H C -1.065 174.261 175.328 -0.004 0.000 1.165 11 H CA -0.512 55.556 56.048 0.033 0.000 1.154 11 H CB 1.793 31.527 29.762 -0.047 0.000 1.765 11 H HN 0.779 nan 8.280 nan 0.000 0.549 12 F N 0.605 120.508 119.950 -0.079 0.000 2.611 12 F HA 0.710 5.255 4.527 0.030 0.000 0.324 12 F C -1.904 173.860 175.800 -0.061 0.000 1.061 12 F CA -1.098 56.739 58.000 -0.272 0.000 0.954 12 F CB 2.031 40.537 39.000 -0.823 0.000 1.301 12 F HN 0.322 nan 8.300 nan 0.000 0.482 13 F N 3.384 122.986 119.950 -0.580 0.000 2.561 13 F HA 0.627 5.172 4.527 0.028 0.000 0.313 13 F C -2.623 172.933 175.800 -0.407 0.000 1.126 13 F CA -2.427 55.166 58.000 -0.678 0.000 0.918 13 F CB 2.283 41.113 39.000 -0.283 0.000 1.199 13 F HN 0.342 nan 8.300 nan 0.000 0.444 14 P HA 0.223 nan 4.420 nan 0.000 0.274 14 P C -1.282 175.752 177.300 -0.443 0.000 1.246 14 P CA -0.460 62.266 63.100 -0.622 0.000 0.795 14 P CB 0.831 31.740 31.700 -1.318 0.000 1.006 15 R N 1.737 122.014 120.500 -0.372 0.000 2.593 15 R HA 0.306 4.663 4.340 0.029 0.000 0.282 15 R C 0.663 176.836 176.300 -0.212 0.000 1.300 15 R CA -0.413 55.562 56.100 -0.208 0.000 1.221 15 R CB -0.299 29.963 30.300 -0.063 0.000 1.157 15 R HN 0.403 nan 8.270 nan 0.000 0.555 16 I N -0.013 120.468 120.570 -0.148 0.000 3.521 16 I HA 0.301 4.488 4.170 0.029 0.000 0.223 16 I C 1.096 177.271 176.117 0.097 0.000 1.379 16 I CA -0.396 60.911 61.300 0.012 0.000 0.721 16 I CB 0.344 38.425 38.000 0.135 0.000 1.787 16 I HN 0.459 nan 8.210 nan 0.000 0.883 17 S N -1.342 114.412 115.700 0.090 0.000 2.596 17 S HA 0.261 4.748 4.470 0.029 0.000 0.270 17 S C 0.337 174.689 174.600 -0.414 0.000 1.155 17 S CA -0.642 57.519 58.200 -0.065 0.000 0.827 17 S CB 2.122 65.284 63.200 -0.063 0.000 1.130 17 S HN 0.642 nan 8.310 nan 0.000 0.467 18 E N 0.829 120.459 120.200 -0.951 0.000 2.058 18 E HA -0.277 4.090 4.350 0.029 0.000 0.194 18 E C 1.952 178.122 176.600 -0.716 0.000 0.997 18 E CA 2.053 57.489 56.400 -1.607 0.000 0.801 18 E CB -0.320 28.555 29.700 -1.374 0.000 0.746 18 E HN 0.782 nan 8.360 nan 0.000 0.450 19 Q N 0.070 119.640 119.800 -0.384 0.000 2.119 19 Q HA -0.177 4.180 4.340 0.029 0.000 0.201 19 Q C 1.904 177.859 176.000 -0.075 0.000 0.972 19 Q CA 1.449 57.140 55.803 -0.187 0.000 0.847 19 Q CB -0.214 28.451 28.738 -0.123 0.000 0.903 19 Q HN 0.329 nan 8.270 nan 0.000 0.433 20 E N 1.343 121.527 120.200 -0.027 0.000 2.051 20 E HA -0.172 4.195 4.350 0.029 0.000 0.192 20 E C 2.066 178.857 176.600 0.318 0.000 0.991 20 E CA 1.293 57.781 56.400 0.145 0.000 0.799 20 E CB -0.158 29.651 29.700 0.182 0.000 0.748 20 E HN 0.540 nan 8.360 nan 0.000 0.449 21 A N 0.979 123.937 122.820 0.230 0.000 2.016 21 A HA 0.081 4.418 4.320 0.029 0.000 0.217 21 A C 2.280 179.985 177.584 0.202 0.000 1.162 21 A CA 1.142 53.399 52.037 0.367 0.000 0.662 21 A CB -0.324 18.897 19.000 0.368 0.000 0.812 21 A HN 0.271 nan 8.150 nan 0.000 0.450 22 A N 0.112 122.939 122.820 0.011 0.000 2.019 22 A HA -0.112 4.225 4.320 0.029 0.000 0.219 22 A C 1.946 179.519 177.584 -0.018 0.000 1.164 22 A CA 1.502 53.518 52.037 -0.034 0.000 0.644 22 A CB -0.327 18.611 19.000 -0.104 0.000 0.805 22 A HN 0.472 nan 8.150 nan 0.000 0.449 23 K N -1.713 118.692 120.400 0.007 0.000 2.525 23 K HA 0.091 4.428 4.320 0.029 0.000 0.192 23 K C 0.669 177.133 176.600 -0.227 0.000 1.029 23 K CA 0.475 56.702 56.287 -0.100 0.000 1.029 23 K CB -0.104 32.322 32.500 -0.123 0.000 0.814 23 K HN 0.583 nan 8.250 nan 0.000 0.503 24 F N 0.253 120.167 119.950 -0.059 0.000 2.399 24 F HA 0.142 4.687 4.527 0.029 0.000 0.282 24 F C 0.825 176.398 175.800 -0.379 0.000 1.027 24 F CA 0.188 58.085 58.000 -0.171 0.000 1.333 24 F CB 0.628 39.524 39.000 -0.174 0.000 1.132 24 F HN -0.124 nan 8.300 nan 0.000 0.590 25 D N -1.608 118.684 120.400 -0.179 0.000 2.745 25 D HA 0.343 5.000 4.640 0.029 0.000 0.221 25 D C 0.160 176.403 176.300 -0.095 0.000 1.237 25 D CA 0.169 54.028 54.000 -0.235 0.000 0.781 25 D CB 2.053 42.570 40.800 -0.473 0.000 1.575 25 D HN 0.076 nan 8.370 nan 0.000 0.482 26 A N 2.772 125.567 122.820 -0.042 0.000 1.898 26 A HA -0.051 4.286 4.320 0.029 0.000 0.214 26 A C 1.081 178.704 177.584 0.065 0.000 1.183 26 A CA 1.074 53.124 52.037 0.022 0.000 0.622 26 A CB -0.077 18.930 19.000 0.010 0.000 0.824 26 A HN 0.625 nan 8.150 nan 0.000 0.444 27 N N -2.260 116.454 118.700 0.024 0.000 2.365 27 N HA 0.126 4.883 4.740 0.029 0.000 0.257 27 N C -0.028 175.379 175.510 -0.171 0.000 1.287 27 N CA -0.181 52.854 53.050 -0.025 0.000 0.882 27 N CB 0.133 38.599 38.487 -0.034 0.000 1.250 27 N HN 0.562 nan 8.380 nan 0.000 0.507 28 H N -0.407 118.588 119.070 -0.125 0.000 3.580 28 H HA 0.297 4.870 4.556 0.028 0.000 0.245 28 H C -0.046 175.168 175.328 -0.191 0.000 1.015 28 H CA -0.084 55.871 56.048 -0.156 0.000 1.113 28 H CB 1.502 31.062 29.762 -0.335 0.000 1.469 28 H HN 0.290 nan 8.280 nan 0.000 0.554 29 A N 4.115 126.776 122.820 -0.266 0.000 2.276 29 A HA 0.405 4.742 4.320 0.029 0.000 0.300 29 A C -2.369 175.253 177.584 0.064 0.000 1.235 29 A CA -1.291 50.549 52.037 -0.327 0.000 0.867 29 A CB 0.434 19.039 19.000 -0.659 0.000 1.137 29 A HN -0.024 nan 8.150 nan 0.000 0.527 30 P HA 0.415 nan 4.420 nan 0.000 0.277 30 P C -0.732 176.878 177.300 0.516 0.000 1.240 30 P CA -0.077 63.142 63.100 0.198 0.000 0.798 30 P CB 0.757 32.539 31.700 0.137 0.000 0.979 31 W N 1.671 123.120 121.300 0.248 0.000 3.074 31 W HA 0.477 5.154 4.660 0.028 0.000 0.332 31 W C -2.427 174.180 176.519 0.147 0.000 1.253 31 W CA -1.154 56.358 57.345 0.277 0.000 1.180 31 W CB 0.566 30.126 29.460 0.166 0.000 1.445 31 W HN 0.127 nan 8.180 nan 0.000 0.573 32 L N 2.847 124.324 121.223 0.424 0.000 2.312 32 L HA 0.361 4.718 4.340 0.029 0.000 0.281 32 L C -0.014 176.921 176.870 0.108 0.000 1.070 32 L CA -0.060 54.795 54.840 0.026 0.000 0.805 32 L CB 1.361 43.427 42.059 0.011 0.000 1.174 32 L HN 0.429 nan 8.230 nan 0.000 0.434 33 Q N 4.696 124.415 119.800 -0.135 0.000 2.381 33 Q HA 0.400 4.758 4.340 0.029 0.000 0.263 33 Q C -1.848 174.063 176.000 -0.148 0.000 1.030 33 Q CA -0.537 55.264 55.803 -0.003 0.000 0.772 33 Q CB 1.534 30.248 28.738 -0.041 0.000 1.232 33 Q HN 0.537 nan 8.270 nan 0.000 0.476 34 V N 3.442 123.261 119.914 -0.159 0.000 2.347 34 V HA 0.342 4.479 4.120 0.029 0.000 0.280 34 V C 0.747 176.799 176.094 -0.070 0.000 1.021 34 V CA -0.534 61.649 62.300 -0.195 0.000 0.847 34 V CB 0.986 32.610 31.823 -0.332 0.000 0.990 34 V HN 0.840 nan 8.190 nan 0.000 0.444 35 S N 4.777 120.453 115.700 -0.039 0.000 2.549 35 S HA 0.508 4.995 4.470 0.029 0.000 0.260 35 S C 1.690 176.291 174.600 0.002 0.000 1.217 35 S CA 0.138 58.334 58.200 -0.008 0.000 1.001 35 S CB 0.698 63.895 63.200 -0.004 0.000 1.059 35 S HN 0.994 nan 8.310 nan 0.000 0.537 36 A N 0.307 123.132 122.820 0.008 0.000 1.940 36 A HA -0.011 4.326 4.320 0.029 0.000 0.219 36 A C 1.404 178.998 177.584 0.018 0.000 1.176 36 A CA 1.685 53.730 52.037 0.013 0.000 0.631 36 A CB -0.800 18.207 19.000 0.013 0.000 0.814 36 A HN 0.672 nan 8.150 nan 0.000 0.446 37 K N 1.146 121.557 120.400 0.017 0.000 2.183 37 K HA 0.368 4.705 4.320 0.029 0.000 0.272 37 K C 0.350 176.969 176.600 0.032 0.000 1.113 37 K CA 0.350 56.650 56.287 0.022 0.000 0.949 37 K CB -0.189 32.321 32.500 0.017 0.000 1.365 37 K HN 0.141 nan 8.250 nan 0.000 0.420 38 G N 3.269 112.097 108.800 0.046 0.000 3.316 38 G HA2 0.066 4.043 3.960 0.029 0.000 0.255 38 G HA3 0.066 4.043 3.960 0.029 0.000 0.255 38 G C -0.322 174.645 174.900 0.113 0.000 0.880 38 G CA -0.360 44.793 45.100 0.088 0.000 1.956 38 G HN 0.712 nan 8.290 nan 0.000 0.634 39 D N -0.439 120.002 120.400 0.067 0.000 2.497 39 D HA 0.032 4.689 4.640 0.029 0.000 0.256 39 D C 1.531 177.761 176.300 -0.117 0.000 1.273 39 D CA 0.194 54.152 54.000 -0.069 0.000 0.812 39 D CB 1.030 41.774 40.800 -0.093 0.000 1.190 39 D HN 0.364 nan 8.370 nan 0.000 0.524 40 T N -0.968 113.618 114.554 0.053 0.000 3.499 40 T HA 0.460 4.827 4.350 0.029 0.000 0.227 40 T C 0.774 175.601 174.700 0.211 0.000 0.946 40 T CA 1.380 63.513 62.100 0.055 0.000 1.368 40 T CB 0.220 69.103 68.868 0.025 0.000 1.227 40 T HN 0.278 nan 8.240 nan 0.000 0.398 41 G N 1.015 109.868 108.800 0.090 0.000 2.856 41 G HA2 0.097 4.074 3.960 0.029 0.000 0.674 41 G HA3 0.097 4.074 3.960 0.029 0.000 0.674 41 G C -0.225 174.641 174.900 -0.056 0.000 1.519 41 G CA 0.085 45.153 45.100 -0.055 0.000 0.940 41 G HN 1.770 nan 8.290 nan 0.000 0.564 42 S N -0.619 114.980 115.700 -0.169 0.000 2.535 42 S HA 0.665 5.152 4.470 0.029 0.000 0.272 42 S C -0.354 174.043 174.600 -0.339 0.000 1.149 42 S CA -0.674 57.412 58.200 -0.190 0.000 0.888 42 S CB 1.509 64.619 63.200 -0.150 0.000 1.110 42 S HN 1.216 nan 8.310 nan 0.000 0.463 43 I N 3.415 123.748 120.570 -0.395 0.000 2.533 43 I HA 0.186 4.373 4.170 0.029 0.000 0.284 43 I C 0.268 176.096 176.117 -0.481 0.000 1.109 43 I CA 0.223 61.172 61.300 -0.586 0.000 1.412 43 I CB 0.432 38.017 38.000 -0.692 0.000 1.396 43 I HN 0.491 nan 8.210 nan 0.000 0.543 44 M N 6.185 125.334 119.600 -0.752 0.000 2.578 44 M HA 0.344 4.842 4.480 0.029 0.000 0.321 44 M C 0.174 175.991 176.300 -0.805 0.000 1.182 44 M CA -0.575 54.191 55.300 -0.890 0.000 0.965 44 M CB 2.002 33.613 32.600 -1.648 0.000 1.694 44 M HN 0.642 nan 8.290 nan 0.000 0.461 45 M N 0.951 120.302 119.600 -0.415 0.000 3.125 45 M HA 0.378 4.875 4.480 0.029 0.000 0.207 45 M C 1.320 177.654 176.300 0.057 0.000 1.574 45 M CA 1.557 56.760 55.300 -0.162 0.000 1.430 45 M CB -0.516 32.064 32.600 -0.033 0.000 0.998 45 M HN 0.777 nan 8.290 nan 0.000 0.574 46 G N 0.442 109.279 108.800 0.062 0.000 2.535 46 G HA2 0.040 4.017 3.960 0.029 0.000 0.210 46 G HA3 0.040 4.017 3.960 0.029 0.000 0.210 46 G C 0.792 175.837 174.900 0.243 0.000 1.593 46 G CA 0.723 45.918 45.100 0.158 0.000 0.948 46 G HN 0.537 nan 8.290 nan 0.000 0.476 47 K N 0.355 120.831 120.400 0.127 0.000 2.438 47 K HA 0.164 4.501 4.320 0.029 0.000 0.206 47 K C 0.154 176.758 176.600 0.006 0.000 1.081 47 K CA -0.389 55.973 56.287 0.125 0.000 1.053 47 K CB 0.076 32.648 32.500 0.119 0.000 0.908 47 K HN 0.446 nan 8.250 nan 0.000 0.556 48 N N 1.596 120.278 118.700 -0.029 0.000 2.518 48 N HA 0.052 4.809 4.740 0.029 0.000 0.283 48 N C -1.006 174.441 175.510 -0.105 0.000 1.119 48 N CA -0.506 52.509 53.050 -0.059 0.000 0.983 48 N CB 0.583 39.042 38.487 -0.047 0.000 1.139 48 N HN 0.025 nan 8.380 nan 0.000 0.465 49 N N 1.464 120.098 118.700 -0.109 0.000 2.431 49 N HA -0.021 4.736 4.740 0.029 0.000 0.265 49 N C 0.220 175.668 175.510 -0.103 0.000 1.184 49 N CA -0.051 52.923 53.050 -0.127 0.000 0.943 49 N CB 0.700 39.116 38.487 -0.118 0.000 1.080 49 N HN 0.534 nan 8.380 nan 0.000 0.477 50 F N 2.988 122.793 119.950 -0.241 0.000 2.118 50 F HA 0.067 4.612 4.527 0.028 0.000 0.293 50 F C 1.066 176.743 175.800 -0.204 0.000 1.102 50 F CA 1.002 58.873 58.000 -0.215 0.000 1.247 50 F CB 0.440 39.295 39.000 -0.241 0.000 1.017 50 F HN 0.320 nan 8.300 nan 0.000 0.475 51 R N 0.591 121.093 120.500 0.005 0.000 2.535 51 R HA 0.262 4.619 4.340 0.029 0.000 0.274 51 R C -2.963 173.287 176.300 -0.084 0.000 1.090 51 R CA -2.109 53.943 56.100 -0.081 0.000 0.930 51 R CB 1.677 31.969 30.300 -0.014 0.000 1.223 51 R HN -0.174 nan 8.270 nan 0.000 0.441 52 P HA 0.031 nan 4.420 nan 0.000 0.263 52 P C -0.601 176.706 177.300 0.012 0.000 1.195 52 P CA -0.043 63.033 63.100 -0.039 0.000 0.762 52 P CB 0.946 32.624 31.700 -0.035 0.000 0.799 53 V N 4.547 124.493 119.914 0.052 0.000 2.960 53 V HA 0.394 4.531 4.120 0.029 0.000 0.315 53 V C -0.518 175.708 176.094 0.220 0.000 1.087 53 V CA -0.801 61.582 62.300 0.138 0.000 0.982 53 V CB 2.274 34.154 31.823 0.095 0.000 1.039 53 V HN 0.449 nan 8.190 nan 0.000 0.437 54 Y N 0.373 120.707 120.300 0.057 0.000 2.487 54 Y HA 0.293 4.860 4.550 0.028 0.000 0.337 54 Y C 1.139 176.822 175.900 -0.361 0.000 1.076 54 Y CA -0.125 57.922 58.100 -0.088 0.000 1.115 54 Y CB 1.973 40.369 38.460 -0.108 0.000 1.235 54 Y HN 0.662 nan 8.280 nan 0.000 0.468 55 Q N 2.720 121.755 119.800 -1.274 0.000 2.515 55 Q HA 0.000 4.358 4.340 0.029 0.000 0.212 55 Q C 0.903 176.039 176.000 -1.439 0.000 0.970 55 Q CA 0.802 55.453 55.803 -1.921 0.000 0.941 55 Q CB 0.080 27.656 28.738 -1.936 0.000 0.998 55 Q HN 0.842 nan 8.270 nan 0.000 0.518 56 A N -0.236 122.292 122.820 -0.487 0.000 2.147 56 A HA -0.008 4.329 4.320 0.029 0.000 0.211 56 A C 1.670 179.255 177.584 0.002 0.000 1.160 56 A CA 0.050 52.105 52.037 0.030 0.000 0.781 56 A CB 0.001 19.175 19.000 0.290 0.000 0.842 56 A HN 0.407 nan 8.150 nan 0.000 0.475 57 L N -0.961 120.216 121.223 -0.078 0.000 2.027 57 L HA 0.093 4.450 4.340 0.029 0.000 0.206 57 L C 1.014 178.044 176.870 0.266 0.000 1.074 57 L CA 1.328 56.209 54.840 0.069 0.000 0.745 57 L CB -0.340 41.797 42.059 0.130 0.000 0.898 57 L HN 0.671 nan 8.230 nan 0.000 0.433 58 W N -0.942 120.456 121.300 0.163 0.000 2.578 58 W HA 0.521 5.198 4.660 0.029 0.000 0.353 58 W C -0.669 176.032 176.519 0.303 0.000 1.088 58 W CA -0.809 56.716 57.345 0.300 0.000 1.235 58 W CB 0.380 29.939 29.460 0.164 0.000 1.362 58 W HN 0.117 nan 8.180 nan 0.000 0.592 59 D N 2.193 122.811 120.400 0.365 0.000 4.150 59 D HA -0.137 4.520 4.640 0.029 0.000 0.231 59 D C -1.979 174.232 176.300 -0.150 0.000 1.129 59 D CA 0.245 54.231 54.000 -0.023 0.000 1.005 59 D CB -0.353 40.258 40.800 -0.315 0.000 0.691 59 D HN 0.290 nan 8.370 nan 0.000 0.320 60 P HA 0.095 nan 4.420 nan 0.000 0.227 60 P C 1.266 178.257 177.300 -0.516 0.000 1.161 60 P CA 1.400 64.026 63.100 -0.790 0.000 0.788 60 P CB 0.174 31.124 31.700 -1.249 0.000 0.822 61 A N -0.605 121.830 122.820 -0.640 0.000 1.877 61 A HA -0.179 4.158 4.320 0.029 0.000 0.216 61 A C 2.070 179.646 177.584 -0.012 0.000 1.186 61 A CA 1.232 53.188 52.037 -0.135 0.000 0.620 61 A CB -1.867 17.132 19.000 -0.001 0.000 0.822 61 A HN 0.126 nan 8.150 nan 0.000 0.443 62 F N 0.211 120.073 119.950 -0.146 0.000 2.216 62 F HA -0.141 4.402 4.527 0.028 0.000 0.300 62 F C 2.401 178.188 175.800 -0.021 0.000 1.085 62 F CA 1.886 59.830 58.000 -0.095 0.000 1.326 62 F CB -0.056 38.836 39.000 -0.180 0.000 1.027 62 F HN 0.194 nan 8.300 nan 0.000 0.497 63 R N 0.159 120.756 120.500 0.162 0.000 2.062 63 R HA -0.123 4.234 4.340 0.029 0.000 0.229 63 R C 2.216 178.545 176.300 0.049 0.000 1.128 63 R CA 1.481 57.696 56.100 0.191 0.000 0.960 63 R CB -0.292 30.152 30.300 0.241 0.000 0.855 63 R HN 0.215 nan 8.270 nan 0.000 0.432 64 I N 1.672 122.243 120.570 0.002 0.000 2.264 64 I HA -0.259 3.929 4.170 0.029 0.000 0.248 64 I C 1.978 178.064 176.117 -0.051 0.000 1.111 64 I CA 1.602 62.892 61.300 -0.018 0.000 1.382 64 I CB -1.020 36.992 38.000 0.020 0.000 1.060 64 I HN 0.350 nan 8.210 nan 0.000 0.418 65 E N 0.465 120.616 120.200 -0.082 0.000 2.051 65 E HA -0.215 4.152 4.350 0.029 0.000 0.192 65 E C 2.037 178.564 176.600 -0.122 0.000 0.991 65 E CA 1.049 57.375 56.400 -0.123 0.000 0.799 65 E CB -0.065 29.512 29.700 -0.204 0.000 0.748 65 E HN 0.560 nan 8.360 nan 0.000 0.449 66 E N 0.404 120.533 120.200 -0.118 0.000 2.072 66 E HA -0.152 4.216 4.350 0.029 0.000 0.191 66 E C 2.127 178.680 176.600 -0.079 0.000 0.985 66 E CA 0.858 57.228 56.400 -0.050 0.000 0.801 66 E CB -0.088 29.673 29.700 0.102 0.000 0.750 66 E HN 0.266 nan 8.360 nan 0.000 0.452 67 M N 0.778 120.312 119.600 -0.110 0.000 2.159 67 M HA -0.176 4.321 4.480 0.029 0.000 0.263 67 M C 1.570 177.811 176.300 -0.099 0.000 1.063 67 M CA 1.156 56.368 55.300 -0.147 0.000 1.110 67 M CB -0.056 32.466 32.600 -0.131 0.000 1.374 67 M HN -0.046 nan 8.290 nan 0.000 0.411 68 D N 0.275 120.629 120.400 -0.077 0.000 2.123 68 D HA -0.030 4.627 4.640 0.029 0.000 0.200 68 D C 1.980 178.247 176.300 -0.056 0.000 0.976 68 D CA 1.442 55.406 54.000 -0.061 0.000 0.831 68 D CB -0.081 40.686 40.800 -0.055 0.000 0.974 68 D HN 0.301 nan 8.370 nan 0.000 0.469 69 A N 0.697 123.482 122.820 -0.058 0.000 1.933 69 A HA -0.119 4.218 4.320 0.029 0.000 0.218 69 A C 1.193 178.754 177.584 -0.038 0.000 1.175 69 A CA 0.979 52.989 52.037 -0.045 0.000 0.628 69 A CB -0.160 18.815 19.000 -0.043 0.000 0.814 69 A HN 0.165 nan 8.150 nan 0.000 0.444 70 Q N -1.171 118.598 119.800 -0.051 0.000 2.221 70 Q HA 0.401 4.758 4.340 0.029 0.000 0.242 70 Q C 0.516 176.482 176.000 -0.058 0.000 0.940 70 Q CA 0.141 55.913 55.803 -0.051 0.000 0.896 70 Q CB 0.857 29.552 28.738 -0.072 0.000 1.226 70 Q HN 0.254 nan 8.270 nan 0.000 0.463 71 G N 0.700 109.472 108.800 -0.046 0.000 3.340 71 G HA2 0.196 4.173 3.960 0.029 0.000 0.240 71 G HA3 0.196 4.173 3.960 0.029 0.000 0.240 71 G C 0.044 174.913 174.900 -0.052 0.000 1.327 71 G CA -0.179 44.895 45.100 -0.042 0.000 1.170 71 G HN 0.252 nan 8.290 nan 0.000 0.520 72 V N 1.103 120.972 119.914 -0.075 0.000 2.368 72 V HA 0.127 4.264 4.120 0.029 0.000 0.266 72 V C 0.504 176.552 176.094 -0.076 0.000 1.045 72 V CA -0.465 61.782 62.300 -0.088 0.000 0.899 72 V CB 1.266 33.003 31.823 -0.143 0.000 1.006 72 V HN 0.301 nan 8.190 nan 0.000 0.470 73 D N 3.176 123.541 120.400 -0.058 0.000 2.197 73 D HA 0.056 4.713 4.640 0.029 0.000 0.212 73 D C 0.361 176.632 176.300 -0.049 0.000 0.963 73 D CA 1.182 55.154 54.000 -0.047 0.000 0.864 73 D CB 0.781 41.562 40.800 -0.033 0.000 1.009 73 D HN 0.384 nan 8.370 nan 0.000 0.479 74 V N 0.915 120.799 119.914 -0.052 0.000 2.638 74 V HA 0.292 4.429 4.120 0.029 0.000 0.306 74 V C -0.544 175.506 176.094 -0.073 0.000 1.052 74 V CA -0.758 61.509 62.300 -0.055 0.000 0.885 74 V CB 2.455 34.253 31.823 -0.043 0.000 0.999 74 V HN -0.061 nan 8.190 nan 0.000 0.424 75 Q N 2.765 122.519 119.800 -0.078 0.000 2.330 75 Q HA 0.658 5.015 4.340 0.029 0.000 0.269 75 Q C -1.563 174.377 176.000 -0.101 0.000 1.022 75 Q CA -0.542 55.207 55.803 -0.089 0.000 0.796 75 Q CB 2.331 31.018 28.738 -0.084 0.000 1.271 75 Q HN 0.627 nan 8.270 nan 0.000 0.450 76 V N 3.248 123.065 119.914 -0.161 0.000 2.406 76 V HA 0.394 4.531 4.120 0.029 0.000 0.272 76 V C 0.171 176.182 176.094 -0.137 0.000 1.043 76 V CA -0.229 61.930 62.300 -0.235 0.000 0.915 76 V CB 1.225 32.735 31.823 -0.522 0.000 0.988 76 V HN 0.780 nan 8.190 nan 0.000 0.466 77 T N 4.248 118.749 114.554 -0.088 0.000 2.908 77 T HA 0.751 5.118 4.350 0.029 0.000 0.290 77 T C -0.531 174.175 174.700 0.010 0.000 1.034 77 T CA -0.263 61.820 62.100 -0.028 0.000 1.010 77 T CB 1.210 70.097 68.868 0.032 0.000 1.068 77 T HN 1.086 nan 8.240 nan 0.000 0.481 78 C N 1.130 120.509 119.300 0.132 0.000 3.332 78 C HA 0.936 5.413 4.460 0.029 0.000 0.329 78 C C 0.288 175.561 174.990 0.471 0.000 1.434 78 C CA -1.233 57.955 59.018 0.284 0.000 1.314 78 C CB 0.448 28.312 27.740 0.206 0.000 1.664 78 C HN 1.110 nan 8.230 nan 0.000 0.457 79 A N 1.193 124.254 122.820 0.402 0.000 2.565 79 A HA 0.464 4.801 4.320 0.029 0.000 0.237 79 A C 0.590 178.217 177.584 0.072 0.000 1.053 79 A CA 0.692 52.804 52.037 0.125 0.000 0.755 79 A CB -0.525 18.509 19.000 0.058 0.000 0.980 79 A HN 1.091 nan 8.150 nan 0.000 0.506 80 T N 5.973 120.485 114.554 -0.070 0.000 2.867 80 T HA 0.199 4.566 4.350 0.029 0.000 0.297 80 T C -1.491 172.948 174.700 -0.434 0.000 0.989 80 T CA -0.288 61.747 62.100 -0.109 0.000 1.159 80 T CB 0.589 69.537 68.868 0.133 0.000 0.928 80 T HN 0.502 nan 8.240 nan 0.000 0.538 81 P HA -0.177 nan 4.420 nan 0.000 0.218 81 P C 1.594 178.484 177.300 -0.683 0.000 1.150 81 P CA 0.707 63.191 63.100 -1.026 0.000 0.841 81 P CB -0.155 31.260 31.700 -0.476 0.000 0.784 82 V N -0.098 119.593 119.914 -0.372 0.000 2.453 82 V HA -0.265 3.872 4.120 0.029 0.000 0.252 82 V C 2.127 178.095 176.094 -0.209 0.000 1.068 82 V CA 2.296 64.401 62.300 -0.325 0.000 1.070 82 V CB -1.591 29.921 31.823 -0.518 0.000 0.664 82 V HN 0.282 nan 8.190 nan 0.000 0.461 83 M N -2.388 117.098 119.600 -0.190 0.000 2.563 83 M HA 0.178 4.675 4.480 0.029 0.000 0.231 83 M C 1.823 178.136 176.300 0.022 0.000 1.136 83 M CA 1.103 56.415 55.300 0.020 0.000 1.026 83 M CB -0.771 31.789 32.600 -0.066 0.000 1.597 83 M HN 0.214 nan 8.290 nan 0.000 0.495 84 F N 2.703 122.495 119.950 -0.264 0.000 2.095 84 F HA -0.041 4.502 4.527 0.027 0.000 0.298 84 F C 1.891 177.193 175.800 -0.830 0.000 1.104 84 F CA 0.885 58.511 58.000 -0.624 0.000 1.232 84 F CB -0.420 38.025 39.000 -0.925 0.000 0.987 84 F HN 0.499 nan 8.300 nan 0.000 0.475 85 G N -0.418 107.971 108.800 -0.686 0.000 2.273 85 G HA2 -0.346 3.631 3.960 0.029 0.000 0.280 85 G HA3 -0.346 3.631 3.960 0.029 0.000 0.280 85 G C 0.282 174.536 174.900 -1.077 0.000 1.047 85 G CA 0.353 44.525 45.100 -1.546 0.000 0.869 85 G HN 0.543 nan 8.290 nan 0.000 0.502 86 Y N -0.410 119.627 120.300 -0.439 0.000 2.421 86 Y HA -0.097 4.469 4.550 0.028 0.000 0.292 86 Y C 3.019 178.812 175.900 -0.178 0.000 1.136 86 Y CA 1.295 59.219 58.100 -0.292 0.000 1.255 86 Y CB 0.148 38.460 38.460 -0.247 0.000 0.991 86 Y HN 0.400 nan 8.280 nan 0.000 0.552 87 T N -0.616 113.963 114.554 0.043 0.000 3.035 87 T HA -0.096 4.271 4.350 0.029 0.000 0.268 87 T C 0.197 175.078 174.700 0.301 0.000 1.109 87 T CA 0.384 62.611 62.100 0.211 0.000 1.119 87 T CB -0.209 68.865 68.868 0.344 0.000 0.900 87 T HN 0.151 nan 8.240 nan 0.000 0.503 88 W N 1.999 123.296 121.300 -0.005 0.000 2.213 88 W HA 0.493 5.171 4.660 0.030 0.000 0.356 88 W C 0.661 177.173 176.519 -0.012 0.000 1.273 88 W CA -2.133 55.185 57.345 -0.045 0.000 1.391 88 W CB -0.188 29.235 29.460 -0.060 0.000 1.187 88 W HN -0.094 nan 8.180 nan 0.000 0.649 89 E N 0.692 121.034 120.200 0.238 0.000 2.452 89 E HA 0.087 4.454 4.350 0.029 0.000 0.261 89 E C 1.136 177.826 176.600 0.150 0.000 0.987 89 E CA 0.426 56.910 56.400 0.141 0.000 0.926 89 E CB 1.248 31.005 29.700 0.096 0.000 0.934 89 E HN 0.507 nan 8.360 nan 0.000 0.452 90 A N 5.088 127.963 122.820 0.092 0.000 1.940 90 A HA -0.258 4.079 4.320 0.029 0.000 0.219 90 A C 1.804 179.442 177.584 0.089 0.000 1.176 90 A CA 2.062 54.142 52.037 0.071 0.000 0.631 90 A CB -0.314 18.705 19.000 0.032 0.000 0.814 90 A HN 0.720 nan 8.150 nan 0.000 0.446 91 N N -1.110 117.647 118.700 0.095 0.000 2.250 91 N HA -0.039 4.718 4.740 0.029 0.000 0.181 91 N C 1.647 177.255 175.510 0.164 0.000 1.017 91 N CA 1.197 54.309 53.050 0.104 0.000 0.866 91 N CB -0.101 38.430 38.487 0.074 0.000 0.985 91 N HN 0.345 nan 8.380 nan 0.000 0.429 92 K N 0.289 120.811 120.400 0.203 0.000 2.217 92 K HA 0.188 4.525 4.320 0.029 0.000 0.202 92 K C 1.573 178.465 176.600 0.486 0.000 1.051 92 K CA 0.685 57.163 56.287 0.317 0.000 0.952 92 K CB -0.137 32.529 32.500 0.276 0.000 0.736 92 K HN 0.155 nan 8.250 nan 0.000 0.453 93 A N 0.051 123.091 122.820 0.367 0.000 2.016 93 A HA 0.081 4.419 4.320 0.029 0.000 0.217 93 A C 2.204 179.924 177.584 0.227 0.000 1.162 93 A CA 1.391 53.587 52.037 0.266 0.000 0.662 93 A CB -0.544 18.495 19.000 0.067 0.000 0.812 93 A HN 0.292 nan 8.150 nan 0.000 0.450 94 A N -0.375 122.560 122.820 0.192 0.000 1.930 94 A HA -0.174 4.163 4.320 0.029 0.000 0.217 94 A C 2.088 179.787 177.584 0.192 0.000 1.175 94 A CA 1.575 53.699 52.037 0.144 0.000 0.627 94 A CB -0.456 18.606 19.000 0.104 0.000 0.815 94 A HN 0.625 nan 8.150 nan 0.000 0.443 95 Q N -1.647 118.327 119.800 0.290 0.000 2.123 95 Q HA -0.139 4.219 4.340 0.029 0.000 0.199 95 Q C 2.018 178.293 176.000 0.458 0.000 0.966 95 Q CA 1.173 57.189 55.803 0.356 0.000 0.845 95 Q CB -0.227 28.753 28.738 0.404 0.000 0.907 95 Q HN 0.906 nan 8.270 nan 0.000 0.439 96 W N 1.052 122.526 121.300 0.289 0.000 2.379 96 W HA -0.157 4.521 4.660 0.029 0.000 0.307 96 W C 2.034 178.533 176.519 -0.034 0.000 1.200 96 W CA 1.497 58.845 57.345 0.004 0.000 1.297 96 W CB -0.107 29.363 29.460 0.018 0.000 1.140 96 W HN 0.172 nan 8.180 nan 0.000 0.507 97 A N 0.742 123.608 122.820 0.075 0.000 1.892 97 A HA -0.285 4.052 4.320 0.029 0.000 0.218 97 A C 1.869 179.409 177.584 -0.073 0.000 1.188 97 A CA 2.092 54.102 52.037 -0.045 0.000 0.631 97 A CB -1.151 17.855 19.000 0.010 0.000 0.822 97 A HN 0.464 nan 8.150 nan 0.000 0.447 98 E N -1.067 119.129 120.200 -0.008 0.000 2.058 98 E HA -0.227 4.141 4.350 0.029 0.000 0.194 98 E C 2.385 178.955 176.600 -0.050 0.000 0.997 98 E CA 1.244 57.639 56.400 -0.007 0.000 0.801 98 E CB -0.157 29.567 29.700 0.039 0.000 0.746 98 E HN 0.587 nan 8.360 nan 0.000 0.450 99 R N -0.008 120.441 120.500 -0.085 0.000 2.073 99 R HA -0.148 4.209 4.340 0.029 0.000 0.234 99 R C 2.302 178.514 176.300 -0.147 0.000 1.134 99 R CA 1.383 57.387 56.100 -0.160 0.000 0.952 99 R CB 0.001 30.214 30.300 -0.145 0.000 0.850 99 R HN 0.129 nan 8.270 nan 0.000 0.433 100 M N 0.926 120.375 119.600 -0.251 0.000 2.117 100 M HA -0.141 4.357 4.480 0.029 0.000 0.262 100 M C 1.660 178.029 176.300 0.114 0.000 1.065 100 M CA 1.504 56.727 55.300 -0.128 0.000 1.114 100 M CB -1.233 31.118 32.600 -0.414 0.000 1.361 100 M HN 0.148 nan 8.290 nan 0.000 0.408 101 N N 0.727 119.449 118.700 0.037 0.000 2.244 101 N HA -0.124 4.633 4.740 0.029 0.000 0.183 101 N C 1.241 176.885 175.510 0.224 0.000 1.016 101 N CA 1.082 54.209 53.050 0.130 0.000 0.866 101 N CB -0.353 38.097 38.487 -0.062 0.000 0.980 101 N HN 0.320 nan 8.380 nan 0.000 0.430 102 D N 0.164 120.606 120.400 0.069 0.000 2.117 102 D HA -0.034 4.624 4.640 0.029 0.000 0.198 102 D C 1.797 178.100 176.300 0.005 0.000 0.982 102 D CA 0.582 54.579 54.000 -0.005 0.000 0.828 102 D CB -0.468 40.256 40.800 -0.127 0.000 0.967 102 D HN 0.215 nan 8.370 nan 0.000 0.464 103 F N 1.337 121.309 119.950 0.038 0.000 2.120 103 F HA -0.244 4.299 4.527 0.028 0.000 0.300 103 F C 2.467 178.302 175.800 0.059 0.000 1.095 103 F CA 1.038 59.089 58.000 0.085 0.000 1.249 103 F CB -0.101 38.959 39.000 0.100 0.000 0.995 103 F HN -0.059 nan 8.300 nan 0.000 0.480 104 A N 0.190 123.100 122.820 0.150 0.000 1.908 104 A HA -0.175 4.162 4.320 0.029 0.000 0.218 104 A C 2.133 179.605 177.584 -0.187 0.000 1.181 104 A CA 1.544 53.373 52.037 -0.346 0.000 0.627 104 A CB -1.053 17.837 19.000 -0.184 0.000 0.818 104 A HN 0.400 nan 8.150 nan 0.000 0.445 105 L N -0.145 121.025 121.223 -0.089 0.000 2.093 105 L HA -0.208 4.149 4.340 0.029 0.000 0.208 105 L C 2.650 179.512 176.870 -0.013 0.000 1.085 105 L CA 1.710 56.486 54.840 -0.108 0.000 0.755 105 L CB -0.652 41.356 42.059 -0.085 0.000 0.904 105 L HN 0.676 nan 8.230 nan 0.000 0.435 106 E N -0.571 119.662 120.200 0.054 0.000 2.268 106 E HA -0.240 4.127 4.350 0.029 0.000 0.195 106 E C 2.065 178.751 176.600 0.142 0.000 0.995 106 E CA 0.957 57.414 56.400 0.094 0.000 0.836 106 E CB -0.438 29.328 29.700 0.112 0.000 0.763 106 E HN 0.407 nan 8.360 nan 0.000 0.491 107 F N 2.301 122.251 119.950 -0.001 0.000 2.084 107 F HA -0.005 4.538 4.527 0.027 0.000 0.296 107 F C 2.514 178.293 175.800 -0.034 0.000 1.111 107 F CA 1.542 59.529 58.000 -0.022 0.000 1.224 107 F CB -0.405 38.500 39.000 -0.159 0.000 0.991 107 F HN 0.072 nan 8.300 nan 0.000 0.471 108 A N 0.424 123.297 122.820 0.088 0.000 1.978 108 A HA -0.120 4.217 4.320 0.029 0.000 0.220 108 A C 2.301 179.870 177.584 -0.024 0.000 1.170 108 A CA 1.607 53.642 52.037 -0.003 0.000 0.636 108 A CB -1.596 17.367 19.000 -0.061 0.000 0.810 108 A HN 0.510 nan 8.150 nan 0.000 0.448 109 A N -1.192 121.622 122.820 -0.009 0.000 2.131 109 A HA -0.202 4.136 4.320 0.029 0.000 0.220 109 A C 1.840 179.423 177.584 -0.003 0.000 1.158 109 A CA 2.080 54.112 52.037 -0.008 0.000 0.665 109 A CB -0.828 18.176 19.000 0.007 0.000 0.795 109 A HN 0.769 nan 8.150 nan 0.000 0.460 110 H N -0.474 118.528 119.070 -0.112 0.000 2.321 110 H HA -0.025 4.548 4.556 0.028 0.000 0.300 110 H C 0.442 175.710 175.328 -0.101 0.000 1.087 110 H CA 1.863 57.837 56.048 -0.123 0.000 1.319 110 H CB 0.121 29.757 29.762 -0.210 0.000 1.379 110 H HN 0.474 nan 8.280 nan 0.000 0.501 111 N N -1.390 117.288 118.700 -0.035 0.000 2.732 111 N HA 0.102 4.859 4.740 0.029 0.000 0.247 111 N C -2.541 172.941 175.510 -0.046 0.000 1.305 111 N CA -1.431 51.578 53.050 -0.069 0.000 0.762 111 N CB 1.007 39.456 38.487 -0.062 0.000 1.361 111 N HN 0.025 nan 8.380 nan 0.000 0.545 112 P HA -0.021 nan 4.420 nan 0.000 0.226 112 P C 0.711 177.985 177.300 -0.045 0.000 1.153 112 P CA 1.074 64.145 63.100 -0.048 0.000 0.777 112 P CB 0.569 32.240 31.700 -0.048 0.000 0.794 113 Q N -0.892 118.882 119.800 -0.042 0.000 2.297 113 Q HA 0.013 4.370 4.340 0.029 0.000 0.204 113 Q C 1.937 177.914 176.000 -0.037 0.000 0.962 113 Q CA 1.126 56.907 55.803 -0.037 0.000 0.879 113 Q CB -0.182 28.535 28.738 -0.036 0.000 0.947 113 Q HN 0.277 nan 8.270 nan 0.000 0.462 114 R N -0.868 119.609 120.500 -0.039 0.000 2.369 114 R HA 0.330 4.687 4.340 0.029 0.000 0.210 114 R C -0.152 176.126 176.300 -0.037 0.000 0.881 114 R CA 0.102 56.179 56.100 -0.038 0.000 1.031 114 R CB 1.026 31.305 30.300 -0.036 0.000 1.184 114 R HN 0.132 nan 8.270 nan 0.000 0.581 115 I N 2.512 123.063 120.570 -0.031 0.000 2.382 115 I HA 0.239 4.427 4.170 0.029 0.000 0.285 115 I C -0.518 175.574 176.117 -0.042 0.000 1.007 115 I CA -0.754 60.537 61.300 -0.014 0.000 1.142 115 I CB 1.358 39.371 38.000 0.022 0.000 1.289 115 I HN -0.274 nan 8.210 nan 0.000 0.453 116 K N 5.906 126.263 120.400 -0.072 0.000 2.118 116 K HA 0.739 5.076 4.320 0.029 0.000 0.254 116 K C -0.524 175.997 176.600 -0.132 0.000 0.961 116 K CA -0.718 55.502 56.287 -0.112 0.000 0.876 116 K CB 2.790 35.206 32.500 -0.140 0.000 1.077 116 K HN 0.426 nan 8.250 nan 0.000 0.440 117 V N -0.759 119.057 119.914 -0.164 0.000 2.769 117 V HA 0.624 4.761 4.120 0.029 0.000 0.312 117 V C -0.390 175.735 176.094 0.053 0.000 1.061 117 V CA -1.146 61.067 62.300 -0.146 0.000 0.931 117 V CB 1.634 33.258 31.823 -0.332 0.000 1.010 117 V HN 0.562 nan 8.190 nan 0.000 0.433 118 L N 2.677 124.016 121.223 0.195 0.000 2.330 118 L HA 0.942 5.299 4.340 0.029 0.000 0.271 118 L C 0.440 177.506 176.870 0.326 0.000 1.013 118 L CA -0.753 54.274 54.840 0.312 0.000 0.816 118 L CB 1.934 44.110 42.059 0.195 0.000 1.287 118 L HN 0.967 nan 8.230 nan 0.000 0.435 119 A N 1.492 124.351 122.820 0.066 0.000 2.294 119 A HA 0.633 4.970 4.320 0.029 0.000 0.330 119 A C -0.686 176.894 177.584 -0.007 0.000 1.133 119 A CA -0.523 51.367 52.037 -0.245 0.000 0.836 119 A CB 1.207 19.864 19.000 -0.572 0.000 1.190 119 A HN 0.751 nan 8.150 nan 0.000 0.492 120 Q N -0.109 119.687 119.800 -0.007 0.000 2.215 120 Q HA 0.711 5.068 4.340 0.029 0.000 0.256 120 Q C -0.717 175.267 176.000 -0.026 0.000 0.972 120 Q CA -0.839 54.984 55.803 0.032 0.000 0.889 120 Q CB 1.629 30.428 28.738 0.102 0.000 1.281 120 Q HN 0.924 nan 8.270 nan 0.000 0.456 121 V N -2.703 117.178 119.914 -0.055 0.000 2.876 121 V HA 0.566 4.703 4.120 0.029 0.000 0.312 121 V C -2.647 173.409 176.094 -0.063 0.000 1.085 121 V CA -2.698 59.564 62.300 -0.063 0.000 0.945 121 V CB 1.622 33.390 31.823 -0.092 0.000 1.017 121 V HN 0.811 nan 8.190 nan 0.000 0.428 122 P HA 0.129 nan 4.420 nan 0.000 0.252 122 P C 0.508 177.738 177.300 -0.117 0.000 1.694 122 P CA 0.036 63.119 63.100 -0.028 0.000 1.163 122 P CB 0.617 32.316 31.700 -0.001 0.000 1.934 123 L N 2.548 123.662 121.223 -0.181 0.000 2.456 123 L HA -0.152 4.206 4.340 0.029 0.000 0.224 123 L C 2.398 179.043 176.870 -0.375 0.000 1.148 123 L CA 1.485 56.057 54.840 -0.447 0.000 0.825 123 L CB -0.717 40.916 42.059 -0.710 0.000 0.937 123 L HN 0.217 nan 8.230 nan 0.000 0.450 124 Q N -1.008 118.642 119.800 -0.251 0.000 2.364 124 Q HA -0.118 4.239 4.340 0.029 0.000 0.207 124 Q C -0.082 175.846 176.000 -0.120 0.000 0.970 124 Q CA 0.918 56.614 55.803 -0.179 0.000 0.888 124 Q CB -0.281 28.399 28.738 -0.097 0.000 0.951 124 Q HN 0.513 nan 8.270 nan 0.000 0.469 125 D N 0.433 120.766 120.400 -0.112 0.000 2.542 125 D HA 0.103 4.760 4.640 0.029 0.000 0.252 125 D C 0.484 176.730 176.300 -0.090 0.000 1.222 125 D CA -0.421 53.533 54.000 -0.077 0.000 0.895 125 D CB 1.630 42.408 40.800 -0.038 0.000 1.207 125 D HN 0.064 nan 8.370 nan 0.000 0.558 126 L N 4.858 126.035 121.223 -0.077 0.000 1.990 126 L HA -0.186 4.172 4.340 0.029 0.000 0.213 126 L C 1.400 178.250 176.870 -0.033 0.000 1.072 126 L CA 2.157 56.967 54.840 -0.050 0.000 0.755 126 L CB -0.330 41.717 42.059 -0.021 0.000 0.889 126 L HN 0.393 nan 8.230 nan 0.000 0.432 127 D N -0.286 120.092 120.400 -0.036 0.000 2.106 127 D HA -0.234 4.424 4.640 0.029 0.000 0.191 127 D C 2.328 178.603 176.300 -0.041 0.000 0.997 127 D CA 2.040 56.015 54.000 -0.042 0.000 0.834 127 D CB -0.467 40.318 40.800 -0.025 0.000 0.956 127 D HN 0.406 nan 8.370 nan 0.000 0.448 128 L N 0.504 121.711 121.223 -0.027 0.000 2.131 128 L HA -0.117 4.241 4.340 0.029 0.000 0.210 128 L C 2.495 179.357 176.870 -0.013 0.000 1.092 128 L CA 0.972 55.804 54.840 -0.013 0.000 0.759 128 L CB -0.338 41.721 42.059 -0.001 0.000 0.903 128 L HN -0.015 nan 8.230 nan 0.000 0.435 129 A N -0.848 121.950 122.820 -0.038 0.000 1.873 129 A HA -0.201 4.136 4.320 0.029 0.000 0.215 129 A C 2.400 180.088 177.584 0.172 0.000 1.186 129 A CA 1.659 53.676 52.037 -0.033 0.000 0.616 129 A CB -1.103 17.721 19.000 -0.294 0.000 0.823 129 A HN 0.506 nan 8.150 nan 0.000 0.442 130 C N -0.752 118.608 119.300 0.100 0.000 2.429 130 C HA -0.054 4.423 4.460 0.029 0.000 0.277 130 C C 2.710 177.616 174.990 -0.140 0.000 1.262 130 C CA 1.440 60.320 59.018 -0.230 0.000 1.733 130 C CB -0.943 26.338 27.740 -0.765 0.000 2.010 130 C HN 0.550 nan 8.230 nan 0.000 0.483 131 K N 0.943 121.304 120.400 -0.065 0.000 2.097 131 K HA -0.114 4.223 4.320 0.029 0.000 0.205 131 K C 1.961 178.590 176.600 0.049 0.000 1.050 131 K CA 1.295 57.585 56.287 0.005 0.000 0.938 131 K CB -0.336 32.164 32.500 0.001 0.000 0.718 131 K HN 0.448 nan 8.250 nan 0.000 0.442 132 E N 0.284 120.516 120.200 0.052 0.000 2.112 132 E HA 0.011 4.378 4.350 0.029 0.000 0.190 132 E C 1.678 178.318 176.600 0.067 0.000 0.979 132 E CA 1.209 57.639 56.400 0.049 0.000 0.814 132 E CB -0.245 29.474 29.700 0.032 0.000 0.762 132 E HN 0.199 nan 8.360 nan 0.000 0.460 133 A N 0.139 123.038 122.820 0.133 0.000 1.865 133 A HA -0.214 4.123 4.320 0.029 0.000 0.217 133 A C 2.462 180.116 177.584 0.116 0.000 1.191 133 A CA 2.203 54.333 52.037 0.156 0.000 0.623 133 A CB -0.971 18.185 19.000 0.260 0.000 0.826 133 A HN 0.314 nan 8.150 nan 0.000 0.444 134 S N -0.940 114.853 115.700 0.155 0.000 2.368 134 S HA -0.164 4.323 4.470 0.029 0.000 0.225 134 S C 2.109 176.754 174.600 0.075 0.000 1.030 134 S CA 1.264 59.534 58.200 0.117 0.000 0.999 134 S CB -0.371 62.925 63.200 0.161 0.000 0.844 134 S HN 0.612 nan 8.310 nan 0.000 0.459 135 R N 1.217 121.758 120.500 0.068 0.000 2.073 135 R HA -0.079 4.278 4.340 0.029 0.000 0.234 135 R C 2.425 178.759 176.300 0.057 0.000 1.134 135 R CA 1.436 57.567 56.100 0.053 0.000 0.952 135 R CB -0.537 29.789 30.300 0.043 0.000 0.850 135 R HN 0.399 nan 8.270 nan 0.000 0.433 136 A N 0.280 123.124 122.820 0.041 0.000 1.902 136 A HA -0.095 4.242 4.320 0.029 0.000 0.217 136 A C 2.306 179.977 177.584 0.144 0.000 1.181 136 A CA 1.516 53.578 52.037 0.040 0.000 0.623 136 A CB -0.556 18.332 19.000 -0.187 0.000 0.818 136 A HN 0.228 nan 8.150 nan 0.000 0.443 137 V N -0.077 119.899 119.914 0.103 0.000 2.295 137 V HA -0.254 3.883 4.120 0.029 0.000 0.246 137 V C 3.060 179.203 176.094 0.083 0.000 1.049 137 V CA 1.940 64.306 62.300 0.111 0.000 1.024 137 V CB -1.229 30.634 31.823 0.066 0.000 0.648 137 V HN 0.611 nan 8.190 nan 0.000 0.447 138 A N -0.122 122.735 122.820 0.061 0.000 2.024 138 A HA -0.110 4.227 4.320 0.029 0.000 0.220 138 A C 2.247 179.860 177.584 0.048 0.000 1.164 138 A CA 1.980 54.043 52.037 0.044 0.000 0.643 138 A CB -0.581 18.440 19.000 0.036 0.000 0.806 138 A HN 0.614 nan 8.150 nan 0.000 0.451 139 A N -2.417 120.447 122.820 0.073 0.000 2.208 139 A HA 0.421 4.759 4.320 0.029 0.000 0.209 139 A C 1.697 179.311 177.584 0.049 0.000 1.161 139 A CA 1.411 53.488 52.037 0.068 0.000 0.782 139 A CB -0.456 18.601 19.000 0.094 0.000 0.816 139 A HN 1.691 nan 8.150 nan 0.000 0.477 140 G N -2.350 106.483 108.800 0.055 0.000 2.485 140 G HA2 -0.111 3.866 3.960 0.029 0.000 0.181 140 G HA3 -0.111 3.866 3.960 0.029 0.000 0.181 140 G C 0.104 174.986 174.900 -0.031 0.000 0.999 140 G CA -0.078 45.018 45.100 -0.007 0.000 0.721 140 G HN 0.543 nan 8.290 nan 0.000 0.486 141 H N 0.422 119.500 119.070 0.012 0.000 2.871 141 H HA 0.283 4.855 4.556 0.028 0.000 0.355 141 H C 1.191 176.543 175.328 0.040 0.000 1.092 141 H CA 0.727 56.788 56.048 0.021 0.000 1.420 141 H CB 1.214 30.997 29.762 0.035 0.000 1.400 141 H HN 0.111 nan 8.280 nan 0.000 0.604 142 L N 1.971 123.294 121.223 0.165 0.000 2.628 142 L HA 0.221 4.579 4.340 0.029 0.000 0.229 142 L C 1.143 178.165 176.870 0.252 0.000 1.137 142 L CA 0.213 55.158 54.840 0.175 0.000 0.909 142 L CB 0.252 42.405 42.059 0.157 0.000 1.137 142 L HN 0.792 nan 8.230 nan 0.000 0.470 143 G N -0.051 108.891 108.800 0.236 0.000 2.351 143 G HA2 0.229 4.206 3.960 0.029 0.000 0.279 143 G HA3 0.229 4.206 3.960 0.029 0.000 0.279 143 G C -1.850 173.171 174.900 0.202 0.000 1.297 143 G CA -0.719 44.512 45.100 0.218 0.000 0.886 143 G HN -0.198 nan 8.290 nan 0.000 0.493 144 I N 0.572 121.262 120.570 0.199 0.000 2.647 144 I HA 0.497 4.684 4.170 0.029 0.000 0.295 144 I C -0.289 175.947 176.117 0.198 0.000 1.078 144 I CA -0.660 60.748 61.300 0.180 0.000 1.048 144 I CB 1.742 39.870 38.000 0.213 0.000 1.239 144 I HN 0.685 nan 8.210 nan 0.000 0.421 145 Q N 6.458 126.370 119.800 0.187 0.000 2.333 145 Q HA 0.689 5.046 4.340 0.029 0.000 0.265 145 Q C -1.322 174.753 176.000 0.126 0.000 0.989 145 Q CA -0.536 55.388 55.803 0.203 0.000 0.842 145 Q CB 2.226 31.130 28.738 0.278 0.000 1.262 145 Q HN 0.729 nan 8.270 nan 0.000 0.451 146 I N -0.086 120.521 120.570 0.062 0.000 2.740 146 I HA 0.815 5.002 4.170 0.029 0.000 0.303 146 I C 0.008 176.069 176.117 -0.093 0.000 1.044 146 I CA -1.187 60.033 61.300 -0.134 0.000 1.064 146 I CB 2.037 39.955 38.000 -0.136 0.000 1.249 146 I HN 0.571 nan 8.210 nan 0.000 0.433 147 G N 1.948 110.541 108.800 -0.345 0.000 2.400 147 G HA2 0.262 4.239 3.960 0.029 0.000 0.301 147 G HA3 0.262 4.239 3.960 0.029 0.000 0.301 147 G C -0.006 174.719 174.900 -0.292 0.000 1.154 147 G CA -0.774 44.239 45.100 -0.146 0.000 0.852 147 G HN 0.867 nan 8.290 nan 0.000 0.511 148 N N -0.351 118.343 118.700 -0.011 0.000 2.482 148 N HA 0.125 4.882 4.740 0.029 0.000 0.220 148 N C 0.178 175.639 175.510 -0.082 0.000 1.255 148 N CA -0.100 52.935 53.050 -0.025 0.000 0.850 148 N CB -0.392 38.174 38.487 0.130 0.000 1.127 148 N HN 0.809 nan 8.380 nan 0.000 0.475 149 H N -4.099 114.754 119.070 -0.362 0.000 2.960 149 H HA 0.581 5.154 4.556 0.029 0.000 0.323 149 H C -1.094 173.755 175.328 -0.799 0.000 1.326 149 H CA -1.267 54.429 56.048 -0.588 0.000 1.124 149 H CB 0.444 29.583 29.762 -1.038 0.000 1.853 149 H HN -0.081 nan 8.280 nan 0.000 0.536 150 L N 1.111 122.040 121.223 -0.491 0.000 3.186 150 L HA 0.423 4.780 4.340 0.029 0.000 0.292 150 L C 1.419 178.218 176.870 -0.119 0.000 1.303 150 L CA 0.941 55.538 54.840 -0.404 0.000 0.940 150 L CB 0.353 42.229 42.059 -0.305 0.000 1.358 150 L HN 1.238 nan 8.230 nan 0.000 0.581 151 G N -0.170 108.563 108.800 -0.112 0.000 2.186 151 G HA2 -0.278 3.699 3.960 0.029 0.000 0.266 151 G HA3 -0.278 3.699 3.960 0.029 0.000 0.266 151 G C 0.242 175.157 174.900 0.026 0.000 0.982 151 G CA 0.588 45.550 45.100 -0.230 0.000 0.670 151 G HN 0.407 nan 8.290 nan 0.000 0.533 152 D N -1.152 119.228 120.400 -0.032 0.000 3.201 152 D HA 0.106 4.763 4.640 0.029 0.000 0.134 152 D C -0.477 175.884 176.300 0.102 0.000 0.986 152 D CA 0.049 54.200 54.000 0.252 0.000 1.816 152 D CB -0.267 40.673 40.800 0.234 0.000 0.984 152 D HN 0.601 nan 8.370 nan 0.000 0.841 153 K N 0.573 121.035 120.400 0.104 0.000 2.469 153 K HA 0.369 4.707 4.320 0.029 0.000 0.254 153 K C -0.473 176.182 176.600 0.091 0.000 0.939 153 K CA -0.521 55.779 56.287 0.021 0.000 0.812 153 K CB 1.657 34.088 32.500 -0.116 0.000 1.301 153 K HN -0.246 nan 8.250 nan 0.000 0.433 154 D N 4.816 125.244 120.400 0.047 0.000 2.400 154 D HA 0.010 4.667 4.640 0.029 0.000 0.243 154 D C 1.134 177.458 176.300 0.040 0.000 1.184 154 D CA 0.253 54.284 54.000 0.052 0.000 0.853 154 D CB -0.133 40.686 40.800 0.031 0.000 0.944 154 D HN 0.605 nan 8.370 nan 0.000 0.501 155 L N -0.312 120.938 121.223 0.045 0.000 3.470 155 L HA -0.301 4.056 4.340 0.029 0.000 0.128 155 L C -0.627 176.248 176.870 0.008 0.000 4.405 155 L CA 1.859 56.728 54.840 0.048 0.000 0.603 155 L CB -1.011 41.093 42.059 0.076 0.000 3.528 155 L HN 0.200 nan 8.230 nan 0.000 0.821 156 D N 1.615 122.016 120.400 0.001 0.000 2.425 156 D HA 0.572 5.229 4.640 0.029 0.000 0.240 156 D C -0.983 175.304 176.300 -0.022 0.000 1.080 156 D CA 0.388 54.378 54.000 -0.016 0.000 0.836 156 D CB 1.192 41.983 40.800 -0.015 0.000 1.125 156 D HN 0.569 nan 8.370 nan 0.000 0.525 157 D N 1.063 121.443 120.400 -0.033 0.000 2.615 157 D HA 0.418 5.075 4.640 0.029 0.000 0.267 157 D C 0.323 176.604 176.300 -0.032 0.000 1.236 157 D CA -0.863 53.119 54.000 -0.031 0.000 0.839 157 D CB 0.675 41.454 40.800 -0.036 0.000 1.380 157 D HN 0.170 nan 8.370 nan 0.000 0.433 158 A N -0.271 122.534 122.820 -0.025 0.000 2.015 158 A HA -0.063 4.275 4.320 0.029 0.000 0.219 158 A C 1.765 179.341 177.584 -0.013 0.000 1.163 158 A CA 2.002 54.028 52.037 -0.018 0.000 0.646 158 A CB -1.178 17.815 19.000 -0.012 0.000 0.806 158 A HN 0.610 nan 8.150 nan 0.000 0.448 159 T N 0.500 115.040 114.554 -0.024 0.000 2.580 159 T HA -0.229 4.138 4.350 0.029 0.000 0.265 159 T C 1.895 176.593 174.700 -0.004 0.000 1.063 159 T CA 1.636 63.719 62.100 -0.028 0.000 1.170 159 T CB -0.598 68.229 68.868 -0.068 0.000 0.863 159 T HN 0.487 nan 8.240 nan 0.000 0.418 160 L N 0.815 122.022 121.223 -0.028 0.000 2.012 160 L HA -0.160 4.197 4.340 0.029 0.000 0.210 160 L C 2.671 179.573 176.870 0.052 0.000 1.073 160 L CA 2.069 56.910 54.840 0.001 0.000 0.748 160 L CB -0.384 41.651 42.059 -0.040 0.000 0.891 160 L HN 0.342 nan 8.230 nan 0.000 0.431 161 E N -0.138 120.066 120.200 0.006 0.000 2.051 161 E HA -0.273 4.095 4.350 0.029 0.000 0.192 161 E C 2.114 178.727 176.600 0.021 0.000 0.991 161 E CA 1.287 57.680 56.400 -0.010 0.000 0.799 161 E CB -0.231 29.447 29.700 -0.037 0.000 0.748 161 E HN 0.664 nan 8.360 nan 0.000 0.449 162 A N 0.482 123.325 122.820 0.038 0.000 1.940 162 A HA -0.196 4.142 4.320 0.029 0.000 0.219 162 A C 2.019 179.659 177.584 0.093 0.000 1.176 162 A CA 1.449 53.517 52.037 0.052 0.000 0.631 162 A CB -0.898 18.129 19.000 0.044 0.000 0.814 162 A HN 0.538 nan 8.150 nan 0.000 0.446 163 F N 0.620 120.556 119.950 -0.023 0.000 2.146 163 F HA -0.072 4.473 4.527 0.030 0.000 0.298 163 F C 1.863 177.682 175.800 0.031 0.000 1.096 163 F CA 1.433 59.428 58.000 -0.009 0.000 1.275 163 F CB -0.207 38.760 39.000 -0.055 0.000 1.008 163 F HN 0.128 nan 8.300 nan 0.000 0.480 164 L N -0.441 120.768 121.223 -0.023 0.000 2.131 164 L HA -0.216 4.141 4.340 0.029 0.000 0.210 164 L C 2.222 179.021 176.870 -0.119 0.000 1.092 164 L CA 1.715 56.494 54.840 -0.102 0.000 0.759 164 L CB -1.366 40.688 42.059 -0.008 0.000 0.903 164 L HN 0.182 nan 8.230 nan 0.000 0.435 165 T N -2.223 112.293 114.554 -0.065 0.000 2.777 165 T HA -0.230 4.137 4.350 0.029 0.000 0.266 165 T C 1.796 176.451 174.700 -0.075 0.000 1.040 165 T CA 1.505 63.577 62.100 -0.047 0.000 1.141 165 T CB -0.373 68.490 68.868 -0.008 0.000 0.868 165 T HN 0.423 nan 8.240 nan 0.000 0.444 166 H N 0.409 119.373 119.070 -0.176 0.000 2.352 166 H HA -0.097 4.478 4.556 0.031 0.000 0.299 166 H C 2.147 177.329 175.328 -0.243 0.000 1.097 166 H CA 1.769 57.702 56.048 -0.193 0.000 1.311 166 H CB -0.716 28.922 29.762 -0.206 0.000 1.377 166 H HN 0.349 nan 8.280 nan 0.000 0.504 167 C N 0.392 119.476 119.300 -0.361 0.000 2.457 167 C HA 0.113 4.590 4.460 0.029 0.000 0.278 167 C C 3.114 177.944 174.990 -0.267 0.000 1.309 167 C CA 0.734 59.531 59.018 -0.368 0.000 1.735 167 C CB -1.240 26.257 27.740 -0.405 0.000 1.992 167 C HN 0.806 nan 8.230 nan 0.000 0.493 168 A N 1.657 124.357 122.820 -0.199 0.000 1.877 168 A HA -0.188 4.149 4.320 0.029 0.000 0.216 168 A C 1.886 179.382 177.584 -0.146 0.000 1.186 168 A CA 1.920 53.874 52.037 -0.138 0.000 0.620 168 A CB -0.618 18.339 19.000 -0.072 0.000 0.822 168 A HN 0.638 nan 8.150 nan 0.000 0.443 169 N N 0.099 118.700 118.700 -0.165 0.000 2.289 169 N HA -0.097 4.660 4.740 0.029 0.000 0.184 169 N C 1.089 176.491 175.510 -0.181 0.000 1.016 169 N CA 1.194 54.152 53.050 -0.152 0.000 0.872 169 N CB -0.206 38.196 38.487 -0.141 0.000 0.973 169 N HN 0.653 nan 8.380 nan 0.000 0.433 170 E N 0.376 120.424 120.200 -0.254 0.000 2.476 170 E HA 0.029 4.396 4.350 0.029 0.000 0.196 170 E C -0.753 175.745 176.600 -0.171 0.000 1.029 170 E CA -0.137 56.127 56.400 -0.227 0.000 0.896 170 E CB 0.359 29.865 29.700 -0.324 0.000 1.012 170 E HN 0.156 nan 8.360 nan 0.000 0.475 171 D N 0.824 121.124 120.400 -0.167 0.000 2.716 171 D HA -0.192 4.465 4.640 0.029 0.000 0.239 171 D C -0.420 175.782 176.300 -0.163 0.000 1.125 171 D CA 0.812 54.718 54.000 -0.157 0.000 0.681 171 D CB -1.433 39.293 40.800 -0.122 0.000 1.070 171 D HN 0.344 nan 8.370 nan 0.000 0.432 172 I N 0.927 121.389 120.570 -0.179 0.000 2.330 172 I HA 0.217 4.404 4.170 0.029 0.000 0.286 172 I C -2.064 173.947 176.117 -0.178 0.000 1.025 172 I CA -1.776 59.438 61.300 -0.144 0.000 1.197 172 I CB 1.236 39.161 38.000 -0.126 0.000 1.358 172 I HN -0.312 nan 8.210 nan 0.000 0.467 173 P HA 0.271 nan 4.420 nan 0.000 0.271 173 P C -0.667 176.617 177.300 -0.027 0.000 1.218 173 P CA 0.056 62.955 63.100 -0.335 0.000 0.780 173 P CB 0.763 32.123 31.700 -0.566 0.000 0.901 174 I N 2.093 122.692 120.570 0.048 0.000 2.498 174 I HA 0.370 4.557 4.170 0.029 0.000 0.290 174 I C -0.610 175.610 176.117 0.172 0.000 1.032 174 I CA -1.012 60.364 61.300 0.126 0.000 1.073 174 I CB 1.910 39.946 38.000 0.059 0.000 1.251 174 I HN 0.132 nan 8.210 nan 0.000 0.426 175 L N 7.757 129.075 121.223 0.158 0.000 2.322 175 L HA 0.637 4.994 4.340 0.029 0.000 0.281 175 L C -0.905 175.989 176.870 0.040 0.000 1.014 175 L CA -0.414 54.474 54.840 0.079 0.000 0.815 175 L CB 1.754 43.892 42.059 0.131 0.000 1.247 175 L HN 0.315 nan 8.230 nan 0.000 0.421 176 V N 4.531 124.408 119.914 -0.061 0.000 2.398 176 V HA 0.366 4.503 4.120 0.029 0.000 0.286 176 V C -0.769 175.463 176.094 0.230 0.000 1.026 176 V CA -0.620 61.689 62.300 0.015 0.000 0.868 176 V CB 1.161 32.864 31.823 -0.199 0.000 0.982 176 V HN 0.843 nan 8.190 nan 0.000 0.443 177 H N 7.008 126.233 119.070 0.257 0.000 2.459 177 H HA 0.559 5.132 4.556 0.028 0.000 0.332 177 H C -2.604 172.988 175.328 0.441 0.000 1.094 177 H CA -1.911 54.380 56.048 0.404 0.000 1.224 177 H CB 2.256 32.344 29.762 0.544 0.000 1.449 177 H HN 0.427 nan 8.280 nan 0.000 0.484 178 P HA -0.015 nan 4.420 nan 0.000 0.278 178 P C -0.131 177.372 177.300 0.339 0.000 1.238 178 P CA -0.443 62.756 63.100 0.164 0.000 0.794 178 P CB 1.070 32.821 31.700 0.086 0.000 0.955 179 W N 2.711 124.141 121.300 0.216 0.000 2.123 179 W HA -0.016 4.661 4.660 0.028 0.000 0.351 179 W C 0.576 177.092 176.519 -0.005 0.000 1.292 179 W CA -0.234 57.123 57.345 0.020 0.000 1.263 179 W CB 0.765 30.230 29.460 0.010 0.000 1.165 179 W HN 0.436 nan 8.180 nan 0.000 0.590 180 D N 2.968 123.236 120.400 -0.219 0.000 2.599 180 D HA 0.035 4.692 4.640 0.029 0.000 0.249 180 D C 0.559 176.537 176.300 -0.537 0.000 1.313 180 D CA -0.090 53.737 54.000 -0.288 0.000 0.815 180 D CB 0.016 40.759 40.800 -0.095 0.000 1.077 180 D HN 0.202 nan 8.370 nan 0.000 0.492 181 M N 0.296 119.351 119.600 -0.909 0.000 2.356 181 M HA 0.293 4.791 4.480 0.029 0.000 0.262 181 M C 1.555 177.629 176.300 -0.376 0.000 1.097 181 M CA -0.075 54.785 55.300 -0.733 0.000 0.991 181 M CB -0.020 31.957 32.600 -1.039 0.000 1.450 181 M HN 0.140 nan 8.290 nan 0.000 0.495 182 M N -0.221 119.221 119.600 -0.264 0.000 2.195 182 M HA -0.149 4.349 4.480 0.029 0.000 0.260 182 M C 1.552 177.795 176.300 -0.095 0.000 1.066 182 M CA 1.803 57.029 55.300 -0.123 0.000 1.089 182 M CB -0.306 32.254 32.600 -0.067 0.000 1.377 182 M HN 0.360 nan 8.290 nan 0.000 0.411 183 G N -0.629 108.104 108.800 -0.110 0.000 2.776 183 G HA2 0.267 4.244 3.960 0.029 0.000 0.209 183 G HA3 0.267 4.244 3.960 0.029 0.000 0.209 183 G C 0.955 175.811 174.900 -0.073 0.000 1.145 183 G CA 0.616 45.670 45.100 -0.076 0.000 0.791 183 G HN 0.780 nan 8.290 nan 0.000 0.530 184 G N 0.429 109.174 108.800 -0.092 0.000 2.629 184 G HA2 -0.399 3.578 3.960 0.029 0.000 0.313 184 G HA3 -0.399 3.578 3.960 0.029 0.000 0.313 184 G C 0.947 175.804 174.900 -0.072 0.000 1.217 184 G CA 0.817 45.874 45.100 -0.073 0.000 0.994 184 G HN 0.391 nan 8.290 nan 0.000 0.549 185 Q N 1.495 121.263 119.800 -0.053 0.000 2.403 185 Q HA 0.315 4.673 4.340 0.029 0.000 0.203 185 Q C 1.771 177.738 176.000 -0.055 0.000 0.932 185 Q CA 0.626 56.397 55.803 -0.053 0.000 0.945 185 Q CB 0.143 28.857 28.738 -0.040 0.000 1.045 185 Q HN 0.589 nan 8.270 nan 0.000 0.511 186 R N -0.833 119.636 120.500 -0.051 0.000 2.524 186 R HA 0.433 4.790 4.340 0.029 0.000 0.236 186 R C 0.387 176.654 176.300 -0.056 0.000 1.240 186 R CA -0.530 55.545 56.100 -0.042 0.000 1.111 186 R CB 0.381 30.668 30.300 -0.020 0.000 1.436 186 R HN 0.055 nan 8.270 nan 0.000 0.573 187 M N 0.211 119.789 119.600 -0.037 0.000 2.360 187 M HA -0.242 4.256 4.480 0.029 0.000 0.202 187 M C 0.103 176.343 176.300 -0.100 0.000 0.390 187 M CA 0.554 55.831 55.300 -0.037 0.000 0.470 187 M CB -0.843 31.737 32.600 -0.033 0.000 1.637 187 M HN 0.492 nan 8.290 nan 0.000 0.885 188 K N 0.480 120.787 120.400 -0.155 0.000 2.366 188 K HA 0.179 4.516 4.320 0.029 0.000 0.198 188 K C 0.689 177.095 176.600 -0.324 0.000 1.044 188 K CA 0.985 57.145 56.287 -0.212 0.000 0.973 188 K CB 0.326 32.704 32.500 -0.204 0.000 0.767 188 K HN 0.564 nan 8.250 nan 0.000 0.475 189 K N -0.805 119.314 120.400 -0.469 0.000 2.395 189 K HA 0.174 4.511 4.320 0.029 0.000 0.245 189 K C -0.603 175.742 176.600 -0.425 0.000 1.017 189 K CA -0.780 55.022 56.287 -0.807 0.000 0.852 189 K CB 1.734 33.103 32.500 -1.885 0.000 1.311 189 K HN -0.055 nan 8.250 nan 0.000 0.452 190 W N 1.769 123.045 121.300 -0.040 0.000 4.551 190 W HA -0.274 4.403 4.660 0.028 0.000 0.343 190 W C -0.173 176.334 176.519 -0.020 0.000 1.269 190 W CA 0.529 57.854 57.345 -0.034 0.000 0.799 190 W CB -2.432 27.012 29.460 -0.026 0.000 2.352 190 W HN 0.883 nan 8.180 nan 0.000 1.462 191 M N -2.208 117.444 119.600 0.086 0.000 2.682 191 M HA -0.334 4.163 4.480 0.029 0.000 0.196 191 M C 1.380 177.772 176.300 0.153 0.000 0.542 191 M CA 1.211 56.564 55.300 0.088 0.000 0.593 191 M CB -1.852 30.793 32.600 0.074 0.000 2.183 191 M HN 0.155 nan 8.290 nan 0.000 0.663 192 L N -0.465 120.836 121.223 0.129 0.000 2.081 192 L HA -0.182 4.175 4.340 0.029 0.000 0.212 192 L C -0.421 176.488 176.870 0.064 0.000 1.080 192 L CA 2.035 56.943 54.840 0.113 0.000 0.754 192 L CB -1.342 40.789 42.059 0.120 0.000 0.893 192 L HN 0.281 nan 8.230 nan 0.000 0.433 193 P HA -0.209 nan 4.420 nan 0.000 0.217 193 P C 1.122 178.460 177.300 0.063 0.000 1.150 193 P CA 1.263 64.370 63.100 0.012 0.000 0.832 193 P CB -0.098 31.588 31.700 -0.023 0.000 0.787 194 W N -0.017 121.252 121.300 -0.053 0.000 2.436 194 W HA -0.010 4.667 4.660 0.027 0.000 0.284 194 W C 1.786 178.273 176.519 -0.053 0.000 1.225 194 W CA 1.206 58.521 57.345 -0.050 0.000 1.271 194 W CB -0.539 28.885 29.460 -0.061 0.000 1.114 194 W HN -0.206 nan 8.180 nan 0.000 0.559 195 L N -1.063 120.183 121.223 0.038 0.000 2.307 195 L HA -0.043 4.315 4.340 0.029 0.000 0.211 195 L C 1.582 178.382 176.870 -0.117 0.000 1.099 195 L CA 0.419 55.215 54.840 -0.075 0.000 0.816 195 L CB -0.437 41.661 42.059 0.065 0.000 0.952 195 L HN -0.146 nan 8.230 nan 0.000 0.455 196 V N -1.412 118.461 119.914 -0.069 0.000 3.054 196 V HA 0.200 4.337 4.120 0.029 0.000 0.227 196 V C 2.295 178.353 176.094 -0.060 0.000 1.252 196 V CA 0.943 63.211 62.300 -0.053 0.000 1.279 196 V CB -0.013 31.802 31.823 -0.013 0.000 1.118 196 V HN 0.199 nan 8.190 nan 0.000 0.504 197 A N 0.055 122.841 122.820 -0.057 0.000 1.902 197 A HA -0.188 4.150 4.320 0.029 0.000 0.217 197 A C 2.195 179.744 177.584 -0.060 0.000 1.181 197 A CA 2.273 54.273 52.037 -0.061 0.000 0.623 197 A CB -0.506 18.441 19.000 -0.088 0.000 0.818 197 A HN 0.468 nan 8.150 nan 0.000 0.443 198 M N -0.671 118.873 119.600 -0.092 0.000 2.067 198 M HA -0.085 4.412 4.480 0.029 0.000 0.260 198 M C -0.615 175.639 176.300 -0.077 0.000 1.069 198 M CA 1.877 57.120 55.300 -0.095 0.000 1.117 198 M CB -1.168 31.329 32.600 -0.172 0.000 1.334 198 M HN 0.182 nan 8.290 nan 0.000 0.407 199 P HA -0.086 nan 4.420 nan 0.000 0.218 199 P C 0.945 178.255 177.300 0.016 0.000 1.149 199 P CA 1.735 64.807 63.100 -0.046 0.000 0.817 199 P CB -0.201 31.450 31.700 -0.081 0.000 0.785 200 A N -0.055 122.766 122.820 0.003 0.000 1.930 200 A HA -0.183 4.155 4.320 0.029 0.000 0.217 200 A C 2.250 179.859 177.584 0.042 0.000 1.175 200 A CA 1.339 53.393 52.037 0.028 0.000 0.627 200 A CB -1.026 17.983 19.000 0.014 0.000 0.815 200 A HN 0.044 nan 8.150 nan 0.000 0.443 201 E N -0.303 119.922 120.200 0.042 0.000 2.077 201 E HA -0.123 4.244 4.350 0.029 0.000 0.193 201 E C 2.140 178.794 176.600 0.090 0.000 0.989 201 E CA 1.723 58.170 56.400 0.079 0.000 0.800 201 E CB -0.603 29.162 29.700 0.108 0.000 0.746 201 E HN 0.589 nan 8.360 nan 0.000 0.452 202 T N 1.360 115.967 114.554 0.089 0.000 2.746 202 T HA -0.176 4.191 4.350 0.029 0.000 0.267 202 T C 1.874 176.561 174.700 -0.021 0.000 1.039 202 T CA 1.373 63.530 62.100 0.095 0.000 1.142 202 T CB -0.135 68.824 68.868 0.151 0.000 0.866 202 T HN 0.226 nan 8.240 nan 0.000 0.444 203 Q N 0.233 120.057 119.800 0.039 0.000 2.061 203 Q HA -0.146 4.211 4.340 0.029 0.000 0.204 203 Q C 2.358 178.369 176.000 0.019 0.000 0.984 203 Q CA 1.315 57.163 55.803 0.076 0.000 0.846 203 Q CB -0.278 28.544 28.738 0.139 0.000 0.902 203 Q HN 0.400 nan 8.270 nan 0.000 0.421 204 L N 0.730 121.967 121.223 0.025 0.000 2.046 204 L HA -0.106 4.251 4.340 0.029 0.000 0.208 204 L C 2.239 179.096 176.870 -0.023 0.000 1.077 204 L CA 2.233 57.086 54.840 0.020 0.000 0.747 204 L CB -0.948 41.138 42.059 0.046 0.000 0.896 204 L HN 0.237 nan 8.230 nan 0.000 0.432 205 A N -0.040 122.762 122.820 -0.029 0.000 1.865 205 A HA -0.226 4.111 4.320 0.029 0.000 0.217 205 A C 2.273 179.722 177.584 -0.224 0.000 1.191 205 A CA 2.356 54.371 52.037 -0.036 0.000 0.623 205 A CB -0.970 18.101 19.000 0.119 0.000 0.826 205 A HN 0.519 nan 8.150 nan 0.000 0.444 206 I N -0.381 119.859 120.570 -0.550 0.000 2.142 206 I HA -0.273 3.914 4.170 0.029 0.000 0.240 206 I C 2.422 178.317 176.117 -0.370 0.000 1.078 206 I CA 1.329 62.126 61.300 -0.838 0.000 1.343 206 I CB -0.419 36.764 38.000 -1.363 0.000 1.046 206 I HN 0.285 nan 8.210 nan 0.000 0.405 207 L N -0.101 121.032 121.223 -0.150 0.000 2.131 207 L HA -0.194 4.163 4.340 0.029 0.000 0.210 207 L C 2.657 179.505 176.870 -0.037 0.000 1.092 207 L CA 1.082 55.926 54.840 0.006 0.000 0.759 207 L CB -0.526 41.586 42.059 0.087 0.000 0.903 207 L HN 0.217 nan 8.230 nan 0.000 0.435 208 S N 0.006 115.665 115.700 -0.069 0.000 2.382 208 S HA -0.104 4.383 4.470 0.029 0.000 0.228 208 S C 1.964 176.490 174.600 -0.123 0.000 1.027 208 S CA 1.044 59.205 58.200 -0.066 0.000 0.991 208 S CB -0.166 63.007 63.200 -0.045 0.000 0.823 208 S HN 0.296 nan 8.310 nan 0.000 0.469 209 L N 0.793 121.893 121.223 -0.204 0.000 2.056 209 L HA -0.078 4.280 4.340 0.029 0.000 0.207 209 L C 2.174 178.838 176.870 -0.345 0.000 1.078 209 L CA 1.132 55.751 54.840 -0.369 0.000 0.749 209 L CB -0.522 41.165 42.059 -0.620 0.000 0.901 209 L HN 0.306 nan 8.230 nan 0.000 0.433 210 I N -0.307 120.149 120.570 -0.190 0.000 2.133 210 I HA -0.301 3.887 4.170 0.029 0.000 0.238 210 I C 2.296 178.320 176.117 -0.156 0.000 1.074 210 I CA 1.433 62.630 61.300 -0.171 0.000 1.342 210 I CB -0.235 37.758 38.000 -0.011 0.000 1.053 210 I HN 0.192 nan 8.210 nan 0.000 0.404 211 L N 0.447 121.643 121.223 -0.045 0.000 2.376 211 L HA -0.099 4.258 4.340 0.029 0.000 0.219 211 L C 2.503 179.378 176.870 0.009 0.000 1.133 211 L CA 1.033 55.889 54.840 0.027 0.000 0.816 211 L CB -0.498 41.601 42.059 0.066 0.000 0.933 211 L HN 0.349 nan 8.230 nan 0.000 0.449 212 S N -0.842 114.832 115.700 -0.042 0.000 2.527 212 S HA 0.115 4.603 4.470 0.029 0.000 0.222 212 S C 1.525 176.101 174.600 -0.039 0.000 0.985 212 S CA 0.365 58.542 58.200 -0.037 0.000 0.921 212 S CB 0.261 63.425 63.200 -0.061 0.000 0.772 212 S HN 0.487 nan 8.310 nan 0.000 0.529 213 G N 0.791 109.552 108.800 -0.066 0.000 2.160 213 G HA2 -0.162 3.815 3.960 0.029 0.000 0.244 213 G HA3 -0.162 3.815 3.960 0.029 0.000 0.244 213 G C 0.840 175.698 174.900 -0.070 0.000 1.022 213 G CA 0.183 45.255 45.100 -0.046 0.000 0.741 213 G HN 1.042 nan 8.290 nan 0.000 0.508 214 A N -0.238 122.481 122.820 -0.168 0.000 1.877 214 A HA 0.273 4.610 4.320 0.029 0.000 0.216 214 A C 1.904 179.389 177.584 -0.165 0.000 1.186 214 A CA 1.940 53.847 52.037 -0.217 0.000 0.620 214 A CB -0.437 18.341 19.000 -0.370 0.000 0.822 214 A HN 0.775 nan 8.150 nan 0.000 0.443 215 F N 0.200 120.108 119.950 -0.070 0.000 2.583 215 F HA -0.097 4.448 4.527 0.030 0.000 0.297 215 F C 2.218 178.080 175.800 0.103 0.000 1.131 215 F CA 0.689 58.702 58.000 0.022 0.000 1.467 215 F CB 0.174 39.193 39.000 0.032 0.000 1.097 215 F HN 0.241 nan 8.300 nan 0.000 0.586 216 E N -0.071 120.256 120.200 0.211 0.000 2.250 216 E HA -0.003 4.364 4.350 0.029 0.000 0.192 216 E C 1.917 178.589 176.600 0.121 0.000 0.986 216 E CA 0.562 57.075 56.400 0.188 0.000 0.849 216 E CB 0.007 29.804 29.700 0.162 0.000 0.797 216 E HN 0.403 nan 8.360 nan 0.000 0.482 217 R N -0.197 120.351 120.500 0.080 0.000 2.254 217 R HA 0.180 4.537 4.340 0.029 0.000 0.193 217 R C 0.555 176.885 176.300 0.050 0.000 0.929 217 R CA 0.005 56.136 56.100 0.051 0.000 1.038 217 R CB 0.673 30.987 30.300 0.022 0.000 1.009 217 R HN -0.024 nan 8.270 nan 0.000 0.512 218 I N 3.167 123.777 120.570 0.067 0.000 2.416 218 I HA 0.180 4.367 4.170 0.029 0.000 0.288 218 I C -2.109 174.073 176.117 0.109 0.000 1.051 218 I CA -3.227 58.117 61.300 0.074 0.000 1.375 218 I CB 0.605 38.653 38.000 0.079 0.000 1.407 218 I HN -0.194 nan 8.210 nan 0.000 0.516 219 P HA 0.022 nan 4.420 nan 0.000 0.264 219 P C 0.571 177.920 177.300 0.082 0.000 1.183 219 P CA -0.173 62.961 63.100 0.057 0.000 0.763 219 P CB 0.407 32.117 31.700 0.017 0.000 0.807 220 K N 1.424 121.870 120.400 0.076 0.000 2.360 220 K HA -0.109 4.228 4.320 0.029 0.000 0.201 220 K C 1.601 178.232 176.600 0.052 0.000 1.046 220 K CA 1.507 57.839 56.287 0.075 0.000 0.940 220 K CB -0.985 31.543 32.500 0.046 0.000 0.748 220 K HN 0.576 nan 8.250 nan 0.000 0.465 221 S N 0.967 116.681 115.700 0.023 0.000 2.474 221 S HA -0.090 4.397 4.470 0.029 0.000 0.235 221 S C 1.009 175.591 174.600 -0.029 0.000 0.997 221 S CA -0.171 58.021 58.200 -0.014 0.000 0.949 221 S CB -0.584 62.593 63.200 -0.038 0.000 0.766 221 S HN 0.260 nan 8.310 nan 0.000 0.517 222 L N 2.667 123.900 121.223 0.015 0.000 2.559 222 L HA 0.196 4.553 4.340 0.029 0.000 0.274 222 L C -0.270 176.610 176.870 0.016 0.000 1.205 222 L CA 0.652 55.501 54.840 0.015 0.000 0.907 222 L CB 0.020 42.145 42.059 0.110 0.000 1.153 222 L HN 0.096 nan 8.230 nan 0.000 0.490 223 K N 7.299 127.607 120.400 -0.154 0.000 2.347 223 K HA 0.459 4.796 4.320 0.029 0.000 0.262 223 K C -0.823 175.701 176.600 -0.127 0.000 1.052 223 K CA -0.232 55.852 56.287 -0.338 0.000 0.946 223 K CB 1.079 32.908 32.500 -1.120 0.000 1.220 223 K HN 0.636 nan 8.250 nan 0.000 0.450 224 I N 1.973 122.730 120.570 0.311 0.000 2.509 224 I HA 0.373 4.560 4.170 0.029 0.000 0.293 224 I C -1.331 175.029 176.117 0.404 0.000 1.020 224 I CA -0.769 60.713 61.300 0.304 0.000 1.088 224 I CB 1.216 39.332 38.000 0.192 0.000 1.267 224 I HN 0.680 nan 8.210 nan 0.000 0.430 225 C N 7.225 126.590 119.300 0.108 0.000 2.498 225 C HA 0.646 5.123 4.460 0.029 0.000 0.316 225 C C -0.986 173.881 174.990 -0.206 0.000 1.209 225 C CA -0.559 58.470 59.018 0.019 0.000 1.518 225 C CB 0.794 28.365 27.740 -0.282 0.000 2.147 225 C HN 0.669 nan 8.230 nan 0.000 0.483 226 F N 3.458 123.525 119.950 0.196 0.000 2.443 226 F HA 0.574 5.118 4.527 0.028 0.000 0.335 226 F C 1.145 177.046 175.800 0.167 0.000 1.104 226 F CA 0.065 58.159 58.000 0.157 0.000 1.013 226 F CB 1.379 40.440 39.000 0.102 0.000 1.136 226 F HN 0.815 nan 8.300 nan 0.000 0.470 227 G N 0.576 109.575 108.800 0.332 0.000 2.569 227 G HA2 0.166 4.143 3.960 0.029 0.000 0.249 227 G HA3 0.166 4.143 3.960 0.029 0.000 0.249 227 G C -0.229 174.916 174.900 0.408 0.000 1.216 227 G CA -0.331 44.969 45.100 0.333 0.000 0.845 227 G HN 0.884 nan 8.290 nan 0.000 0.568 228 H N -0.373 118.920 119.070 0.373 0.000 2.592 228 H HA -0.236 4.338 4.556 0.031 0.000 0.323 228 H C 1.797 177.252 175.328 0.211 0.000 1.117 228 H CA 1.510 57.719 56.048 0.268 0.000 1.120 228 H CB -1.232 28.682 29.762 0.252 0.000 1.561 228 H HN 1.728 nan 8.280 nan 0.000 0.409 229 G N -0.672 108.283 108.800 0.258 0.000 2.175 229 G HA2 -0.208 3.769 3.960 0.029 0.000 0.265 229 G HA3 -0.208 3.769 3.960 0.029 0.000 0.265 229 G C 1.252 176.324 174.900 0.287 0.000 0.979 229 G CA 1.300 46.544 45.100 0.241 0.000 0.663 229 G HN 1.806 nan 8.290 nan 0.000 0.533 230 G N -1.672 107.313 108.800 0.307 0.000 2.137 230 G HA2 0.331 4.309 3.960 0.029 0.000 0.237 230 G HA3 0.331 4.309 3.960 0.029 0.000 0.237 230 G C 1.663 176.702 174.900 0.231 0.000 1.002 230 G CA 0.430 45.685 45.100 0.259 0.000 0.702 230 G HN 2.719 nan 8.290 nan 0.000 0.515 231 G N -0.363 108.575 108.800 0.229 0.000 2.591 231 G HA2 -0.044 3.933 3.960 0.029 0.000 0.298 231 G HA3 -0.044 3.933 3.960 0.029 0.000 0.298 231 G C 1.499 176.501 174.900 0.171 0.000 1.195 231 G CA 2.199 47.395 45.100 0.162 0.000 0.989 231 G HN 2.101 nan 8.290 nan 0.000 0.551 232 S N 0.096 115.889 115.700 0.155 0.000 2.575 232 S HA 0.352 4.840 4.470 0.029 0.000 0.215 232 S C 1.766 176.501 174.600 0.225 0.000 0.966 232 S CA 1.037 59.340 58.200 0.172 0.000 0.911 232 S CB 0.027 63.306 63.200 0.131 0.000 0.780 232 S HN 1.130 nan 8.310 nan 0.000 0.514 233 F N 3.262 123.273 119.950 0.102 0.000 2.063 233 F HA -0.190 4.355 4.527 0.029 0.000 0.298 233 F C 2.390 178.264 175.800 0.123 0.000 1.109 233 F CA 1.592 59.645 58.000 0.089 0.000 1.212 233 F CB -0.817 38.219 39.000 0.059 0.000 0.973 233 F HN 0.332 nan 8.300 nan 0.000 0.480 234 A N -0.534 122.386 122.820 0.168 0.000 1.930 234 A HA -0.171 4.166 4.320 0.029 0.000 0.217 234 A C 2.110 179.698 177.584 0.006 0.000 1.175 234 A CA 1.395 53.463 52.037 0.051 0.000 0.627 234 A CB -1.515 17.614 19.000 0.215 0.000 0.815 234 A HN 0.542 nan 8.150 nan 0.000 0.443 235 F N 0.184 120.107 119.950 -0.044 0.000 2.234 235 F HA 0.042 4.586 4.527 0.028 0.000 0.299 235 F C 1.509 177.264 175.800 -0.075 0.000 1.087 235 F CA 1.249 59.225 58.000 -0.039 0.000 1.340 235 F CB 0.027 39.027 39.000 -0.000 0.000 1.031 235 F HN 0.100 nan 8.300 nan 0.000 0.500 236 L N -0.369 120.799 121.223 -0.092 0.000 2.607 236 L HA 0.047 4.405 4.340 0.029 0.000 0.228 236 L C 1.741 178.471 176.870 -0.235 0.000 1.123 236 L CA -0.222 54.523 54.840 -0.158 0.000 0.890 236 L CB -0.158 41.890 42.059 -0.018 0.000 1.103 236 L HN 0.162 nan 8.230 nan 0.000 0.468 237 L N 0.570 121.587 121.223 -0.343 0.000 2.141 237 L HA 0.017 4.374 4.340 0.029 0.000 0.209 237 L C 2.305 179.047 176.870 -0.213 0.000 1.094 237 L CA 1.856 56.468 54.840 -0.380 0.000 0.763 237 L CB -0.843 40.912 42.059 -0.506 0.000 0.908 237 L HN 0.152 nan 8.230 nan 0.000 0.437 238 G N -0.278 108.402 108.800 -0.200 0.000 2.446 238 G HA2 -0.293 3.684 3.960 0.029 0.000 0.217 238 G HA3 -0.293 3.684 3.960 0.029 0.000 0.217 238 G C 1.660 176.507 174.900 -0.088 0.000 1.168 238 G CA 0.953 45.970 45.100 -0.139 0.000 0.771 238 G HN 0.471 nan 8.290 nan 0.000 0.551 239 R N -0.053 120.386 120.500 -0.103 0.000 2.092 239 R HA 0.022 4.380 4.340 0.029 0.000 0.231 239 R C 2.538 178.838 176.300 -0.000 0.000 1.119 239 R CA 1.087 57.160 56.100 -0.043 0.000 0.970 239 R CB -0.684 29.579 30.300 -0.063 0.000 0.864 239 R HN 0.308 nan 8.270 nan 0.000 0.440 240 V N 1.844 121.744 119.914 -0.023 0.000 2.358 240 V HA -0.216 3.921 4.120 0.029 0.000 0.246 240 V C 1.581 177.723 176.094 0.080 0.000 1.047 240 V CA 1.966 64.282 62.300 0.028 0.000 1.035 240 V CB -0.476 31.344 31.823 -0.006 0.000 0.658 240 V HN 0.185 nan 8.190 nan 0.000 0.452 241 D N 0.090 120.507 120.400 0.028 0.000 2.097 241 D HA -0.182 4.475 4.640 0.029 0.000 0.195 241 D C 2.167 178.542 176.300 0.126 0.000 0.989 241 D CA 1.412 55.444 54.000 0.054 0.000 0.827 241 D CB -0.499 40.290 40.800 -0.019 0.000 0.966 241 D HN 0.439 nan 8.370 nan 0.000 0.456 242 N N 0.397 119.155 118.700 0.096 0.000 2.149 242 N HA -0.184 4.574 4.740 0.029 0.000 0.188 242 N C 1.669 177.298 175.510 0.198 0.000 1.019 242 N CA 1.464 54.608 53.050 0.156 0.000 0.857 242 N CB 0.053 38.625 38.487 0.142 0.000 0.997 242 N HN 0.104 nan 8.380 nan 0.000 0.426 243 A N 0.154 123.069 122.820 0.159 0.000 1.898 243 A HA -0.149 4.188 4.320 0.029 0.000 0.216 243 A C 2.024 179.699 177.584 0.153 0.000 1.181 243 A CA 1.098 53.223 52.037 0.147 0.000 0.620 243 A CB -1.357 17.712 19.000 0.115 0.000 0.819 243 A HN 0.667 nan 8.150 nan 0.000 0.442 244 W N 0.772 122.072 121.300 -0.001 0.000 2.358 244 W HA -0.166 4.513 4.660 0.032 0.000 0.303 244 W C 2.315 178.794 176.519 -0.068 0.000 1.208 244 W CA 1.918 59.257 57.345 -0.010 0.000 1.274 244 W CB -0.072 29.394 29.460 0.011 0.000 1.138 244 W HN 0.217 nan 8.180 nan 0.000 0.515 245 R N -1.438 119.146 120.500 0.140 0.000 2.152 245 R HA -0.136 4.222 4.340 0.029 0.000 0.232 245 R C 1.306 177.294 176.300 -0.520 0.000 1.117 245 R CA 1.323 57.292 56.100 -0.219 0.000 0.981 245 R CB -0.434 29.650 30.300 -0.359 0.000 0.870 245 R HN 0.362 nan 8.270 nan 0.000 0.451 246 H N -1.420 117.631 119.070 -0.032 0.000 3.058 246 H HA 0.296 4.869 4.556 0.029 0.000 0.266 246 H C -0.054 175.231 175.328 -0.070 0.000 1.135 246 H CA -0.068 55.952 56.048 -0.046 0.000 1.174 246 H CB 0.944 30.700 29.762 -0.010 0.000 1.581 246 H HN -0.156 nan 8.280 nan 0.000 0.553 247 R N 1.422 121.907 120.500 -0.025 0.000 2.476 247 R HA 0.144 4.502 4.340 0.029 0.000 0.305 247 R C -0.083 176.142 176.300 -0.125 0.000 0.965 247 R CA -0.327 55.747 56.100 -0.043 0.000 0.867 247 R CB 1.603 31.905 30.300 0.003 0.000 1.176 247 R HN 0.163 nan 8.270 nan 0.000 0.447 248 D N 2.326 122.662 120.400 -0.106 0.000 2.106 248 D HA -0.217 4.440 4.640 0.029 0.000 0.191 248 D C 1.754 177.994 176.300 -0.101 0.000 0.997 248 D CA 1.755 55.681 54.000 -0.123 0.000 0.834 248 D CB -0.092 40.662 40.800 -0.077 0.000 0.956 248 D HN 0.706 nan 8.370 nan 0.000 0.448 249 I N -1.259 119.279 120.570 -0.053 0.000 2.530 249 I HA -0.168 4.019 4.170 0.029 0.000 0.257 249 I C 1.647 177.759 176.117 -0.008 0.000 1.179 249 I CA 0.849 62.135 61.300 -0.024 0.000 1.440 249 I CB -0.369 37.627 38.000 -0.006 0.000 1.087 249 I HN -0.101 nan 8.210 nan 0.000 0.440 250 V N 0.979 120.882 119.914 -0.019 0.000 2.871 250 V HA -0.054 4.084 4.120 0.029 0.000 0.256 250 V C 2.557 178.689 176.094 0.064 0.000 1.082 250 V CA 1.477 63.804 62.300 0.044 0.000 1.105 250 V CB -0.902 30.967 31.823 0.076 0.000 0.713 250 V HN 0.471 nan 8.190 nan 0.000 0.473 251 R N -0.175 120.256 120.500 -0.115 0.000 2.312 251 R HA 0.039 4.396 4.340 0.029 0.000 0.205 251 R C 2.040 178.351 176.300 0.019 0.000 0.904 251 R CA 0.232 56.245 56.100 -0.146 0.000 1.052 251 R CB 0.204 30.167 30.300 -0.561 0.000 1.014 251 R HN 0.606 nan 8.270 nan 0.000 0.503 252 E N 0.741 120.948 120.200 0.011 0.000 2.049 252 E HA -0.209 4.158 4.350 0.029 0.000 0.198 252 E C 0.324 176.958 176.600 0.055 0.000 1.007 252 E CA 1.912 58.325 56.400 0.021 0.000 0.809 252 E CB 0.204 29.912 29.700 0.014 0.000 0.749 252 E HN 0.279 nan 8.360 nan 0.000 0.450 253 D N -1.221 119.225 120.400 0.078 0.000 2.440 253 D HA 0.096 4.754 4.640 0.029 0.000 0.216 253 D C -0.820 175.549 176.300 0.116 0.000 1.150 253 D CA -0.002 54.044 54.000 0.077 0.000 0.832 253 D CB 0.500 41.328 40.800 0.046 0.000 0.992 253 D HN 0.015 nan 8.370 nan 0.000 0.502 254 C N 2.464 121.881 119.300 0.196 0.000 2.442 254 C HA 0.345 4.822 4.460 0.029 0.000 0.335 254 C C -1.715 173.548 174.990 0.455 0.000 1.134 254 C CA -1.747 57.445 59.018 0.290 0.000 1.344 254 C CB 1.355 29.278 27.740 0.306 0.000 1.956 254 C HN 0.016 nan 8.230 nan 0.000 0.438 255 P HA 0.070 nan 4.420 nan 0.000 0.235 255 P C -0.045 177.525 177.300 0.450 0.000 1.177 255 P CA 0.845 64.172 63.100 0.378 0.000 0.785 255 P CB 0.180 32.025 31.700 0.241 0.000 0.885 256 R N -0.226 120.461 120.500 0.311 0.000 2.832 256 R HA 0.531 4.888 4.340 0.029 0.000 0.271 256 R C -2.819 173.019 176.300 -0.771 0.000 0.996 256 R CA -3.306 52.726 56.100 -0.113 0.000 0.977 256 R CB -1.166 28.949 30.300 -0.308 0.000 1.168 256 R HN -0.120 nan 8.270 nan 0.000 0.482 257 P HA 0.023 nan 4.420 nan 0.000 0.264 257 P C -1.799 175.121 177.300 -0.634 0.000 1.183 257 P CA -0.722 61.478 63.100 -1.500 0.000 0.763 257 P CB 0.173 31.383 31.700 -0.817 0.000 0.807 258 P HA -0.203 nan 4.420 nan 0.000 0.216 258 P C 1.364 178.764 177.300 0.166 0.000 1.150 258 P CA 1.707 64.843 63.100 0.061 0.000 0.837 258 P CB -0.297 31.439 31.700 0.060 0.000 0.786 259 S N -0.802 114.895 115.700 -0.005 0.000 2.507 259 S HA -0.121 4.366 4.470 0.029 0.000 0.235 259 S C 1.692 176.264 174.600 -0.047 0.000 0.988 259 S CA 0.847 59.056 58.200 0.015 0.000 0.944 259 S CB -1.025 62.138 63.200 -0.063 0.000 0.762 259 S HN 0.252 nan 8.310 nan 0.000 0.526 260 E N -0.129 119.972 120.200 -0.165 0.000 2.358 260 E HA -0.002 4.365 4.350 0.029 0.000 0.195 260 E C 0.428 176.830 176.600 -0.330 0.000 1.010 260 E CA 0.598 56.823 56.400 -0.292 0.000 0.856 260 E CB -0.158 29.282 29.700 -0.432 0.000 0.795 260 E HN 0.774 nan 8.360 nan 0.000 0.504 261 Y N -0.196 120.065 120.300 -0.065 0.000 2.471 261 Y HA -0.040 4.526 4.550 0.027 0.000 0.286 261 Y C 1.991 177.796 175.900 -0.157 0.000 1.188 261 Y CA -0.217 57.827 58.100 -0.094 0.000 1.286 261 Y CB 0.127 38.600 38.460 0.021 0.000 1.072 261 Y HN -0.001 nan 8.280 nan 0.000 0.517 262 V N -1.694 118.180 119.914 -0.068 0.000 2.594 262 V HA -0.237 3.900 4.120 0.029 0.000 0.253 262 V C 1.664 177.385 176.094 -0.621 0.000 1.069 262 V CA 1.977 64.034 62.300 -0.405 0.000 1.082 262 V CB -0.502 31.186 31.823 -0.226 0.000 0.680 262 V HN 0.446 nan 8.190 nan 0.000 0.469 263 D N -0.342 119.824 120.400 -0.389 0.000 2.352 263 D HA -0.082 4.575 4.640 0.029 0.000 0.232 263 D C 1.828 177.928 176.300 -0.333 0.000 1.055 263 D CA 0.278 54.059 54.000 -0.364 0.000 0.891 263 D CB -0.316 40.337 40.800 -0.246 0.000 0.897 263 D HN 0.361 nan 8.370 nan 0.000 0.529 264 R N -0.247 120.020 120.500 -0.389 0.000 2.365 264 R HA 0.236 4.593 4.340 0.029 0.000 0.223 264 R C -0.060 176.209 176.300 -0.051 0.000 0.899 264 R CA -0.020 55.879 56.100 -0.335 0.000 1.059 264 R CB -0.009 29.790 30.300 -0.834 0.000 1.086 264 R HN 0.339 nan 8.270 nan 0.000 0.522 265 F N -2.685 117.179 119.950 -0.143 0.000 2.685 265 F HA 0.664 5.210 4.527 0.031 0.000 0.315 265 F C -0.993 174.854 175.800 0.078 0.000 1.126 265 F CA -2.024 56.090 58.000 0.190 0.000 0.950 265 F CB 0.682 39.919 39.000 0.395 0.000 1.360 265 F HN -0.329 nan 8.300 nan 0.000 0.469 266 F N 0.844 120.990 119.950 0.326 0.000 2.575 266 F HA 0.820 5.356 4.527 0.015 0.000 0.330 266 F C -0.027 175.945 175.800 0.286 0.000 1.056 266 F CA -1.024 57.056 58.000 0.132 0.000 0.964 266 F CB 2.202 41.188 39.000 -0.023 0.000 1.258 266 F HN 0.587 nan 8.300 nan 0.000 0.484 267 V N -1.573 118.550 119.914 0.348 0.000 3.078 267 V HA 0.693 4.830 4.120 0.029 0.000 0.311 267 V C -1.147 175.063 176.094 0.194 0.000 1.138 267 V CA -1.048 61.440 62.300 0.313 0.000 1.007 267 V CB 1.732 33.736 31.823 0.303 0.000 1.045 267 V HN 0.742 nan 8.190 nan 0.000 0.432 268 D N 1.367 121.868 120.400 0.168 0.000 2.411 268 D HA 0.340 4.997 4.640 0.029 0.000 0.251 268 D C 0.976 177.334 176.300 0.097 0.000 1.201 268 D CA 0.157 54.226 54.000 0.115 0.000 0.996 268 D CB 1.278 42.155 40.800 0.128 0.000 1.101 268 D HN 0.890 nan 8.370 nan 0.000 0.504 269 S N -1.830 113.899 115.700 0.048 0.000 2.597 269 S HA 0.308 4.795 4.470 0.029 0.000 0.224 269 S C 0.874 175.449 174.600 -0.043 0.000 0.955 269 S CA -0.338 57.874 58.200 0.020 0.000 0.933 269 S CB -0.463 62.742 63.200 0.009 0.000 0.788 269 S HN 0.688 nan 8.310 nan 0.000 0.488 270 A N 1.784 124.558 122.820 -0.076 0.000 3.037 270 A HA 0.535 4.872 4.320 0.029 0.000 0.272 270 A C 0.945 178.415 177.584 -0.190 0.000 1.723 270 A CA -0.302 51.583 52.037 -0.254 0.000 1.413 270 A CB -0.800 18.002 19.000 -0.331 0.000 1.112 270 A HN 1.052 nan 8.150 nan 0.000 0.606 271 V N -2.729 117.080 119.914 -0.175 0.000 3.477 271 V HA 0.313 4.450 4.120 0.029 0.000 0.297 271 V C 0.606 176.831 176.094 0.219 0.000 1.433 271 V CA 0.149 62.504 62.300 0.092 0.000 1.052 271 V CB -1.766 30.126 31.823 0.114 0.000 0.895 271 V HN 0.763 nan 8.190 nan 0.000 0.438 272 F N 0.255 120.279 119.950 0.123 0.000 3.034 272 F HA -0.199 4.347 4.527 0.032 0.000 0.286 272 F C 0.391 176.233 175.800 0.070 0.000 0.804 272 F CA 1.318 59.382 58.000 0.107 0.000 1.161 272 F CB -2.193 36.884 39.000 0.129 0.000 1.317 272 F HN 0.690 nan 8.300 nan 0.000 0.453 273 N N -1.619 117.181 118.700 0.167 0.000 2.521 273 N HA 0.363 5.120 4.740 0.029 0.000 0.269 273 N C -2.095 173.459 175.510 0.073 0.000 1.079 273 N CA -1.563 51.556 53.050 0.114 0.000 0.980 273 N CB 1.705 40.254 38.487 0.103 0.000 1.667 273 N HN -0.361 nan 8.380 nan 0.000 0.498 274 P HA -0.038 nan 4.420 nan 0.000 0.214 274 P C 1.197 178.524 177.300 0.045 0.000 1.163 274 P CA 1.648 64.775 63.100 0.046 0.000 0.889 274 P CB 0.049 31.773 31.700 0.040 0.000 0.790 275 G N -0.249 108.578 108.800 0.045 0.000 2.422 275 G HA2 -0.239 3.738 3.960 0.029 0.000 0.218 275 G HA3 -0.239 3.738 3.960 0.029 0.000 0.218 275 G C 1.666 176.600 174.900 0.056 0.000 1.146 275 G CA 0.980 46.108 45.100 0.047 0.000 0.769 275 G HN 0.347 nan 8.290 nan 0.000 0.547 276 A N 0.376 123.228 122.820 0.053 0.000 1.902 276 A HA 0.066 4.403 4.320 0.029 0.000 0.217 276 A C 2.340 179.970 177.584 0.075 0.000 1.181 276 A CA 1.661 53.735 52.037 0.062 0.000 0.623 276 A CB -0.423 18.612 19.000 0.058 0.000 0.818 276 A HN 0.427 nan 8.150 nan 0.000 0.443 277 L N 0.319 121.580 121.223 0.063 0.000 2.056 277 L HA -0.133 4.224 4.340 0.029 0.000 0.207 277 L C 2.257 179.159 176.870 0.054 0.000 1.078 277 L CA 2.267 57.141 54.840 0.056 0.000 0.749 277 L CB -0.679 41.404 42.059 0.040 0.000 0.901 277 L HN 0.496 nan 8.230 nan 0.000 0.433 278 E N -0.384 119.846 120.200 0.050 0.000 2.085 278 E HA -0.281 4.086 4.350 0.029 0.000 0.194 278 E C 2.254 178.885 176.600 0.051 0.000 0.994 278 E CA 1.677 58.103 56.400 0.044 0.000 0.801 278 E CB -0.473 29.251 29.700 0.040 0.000 0.743 278 E HN 0.571 nan 8.360 nan 0.000 0.453 279 L N 0.906 122.171 121.223 0.070 0.000 2.056 279 L HA -0.151 4.206 4.340 0.029 0.000 0.207 279 L C 2.483 179.403 176.870 0.084 0.000 1.078 279 L CA 0.631 55.521 54.840 0.084 0.000 0.749 279 L CB -0.115 42.023 42.059 0.131 0.000 0.901 279 L HN 0.094 nan 8.230 nan 0.000 0.433 280 L N -0.663 120.617 121.223 0.095 0.000 2.012 280 L HA -0.197 4.160 4.340 0.029 0.000 0.210 280 L C 2.302 179.213 176.870 0.070 0.000 1.073 280 L CA 1.900 56.803 54.840 0.105 0.000 0.748 280 L CB -0.535 41.592 42.059 0.113 0.000 0.891 280 L HN 0.084 nan 8.230 nan 0.000 0.431 281 V N -1.438 118.505 119.914 0.048 0.000 2.515 281 V HA -0.219 3.918 4.120 0.029 0.000 0.250 281 V C 2.712 178.811 176.094 0.009 0.000 1.058 281 V CA 1.608 63.922 62.300 0.023 0.000 1.064 281 V CB -0.446 31.390 31.823 0.021 0.000 0.675 281 V HN 0.604 nan 8.190 nan 0.000 0.461 282 S N -0.420 115.291 115.700 0.018 0.000 2.382 282 S HA -0.144 4.343 4.470 0.029 0.000 0.228 282 S C 1.918 176.516 174.600 -0.004 0.000 1.027 282 S CA 1.809 60.012 58.200 0.006 0.000 0.991 282 S CB -0.051 63.157 63.200 0.014 0.000 0.823 282 S HN 0.346 nan 8.310 nan 0.000 0.469 283 V N 1.820 121.742 119.914 0.013 0.000 2.302 283 V HA -0.034 4.103 4.120 0.029 0.000 0.243 283 V C 2.490 178.576 176.094 -0.013 0.000 1.036 283 V CA 1.428 63.734 62.300 0.011 0.000 1.020 283 V CB -0.404 31.450 31.823 0.052 0.000 0.657 283 V HN 0.472 nan 8.190 nan 0.000 0.453 284 M N -0.513 119.076 119.600 -0.018 0.000 2.388 284 M HA 0.266 4.764 4.480 0.029 0.000 0.265 284 M C 1.127 177.337 176.300 -0.151 0.000 1.088 284 M CA 1.234 56.470 55.300 -0.106 0.000 1.134 284 M CB -0.967 31.582 32.600 -0.084 0.000 1.384 284 M HN 0.531 nan 8.290 nan 0.000 0.447 285 G N 1.503 110.248 108.800 -0.093 0.000 2.719 285 G HA2 -0.167 3.810 3.960 0.029 0.000 0.686 285 G HA3 -0.167 3.810 3.960 0.029 0.000 0.686 285 G C 0.383 175.237 174.900 -0.077 0.000 1.201 285 G CA 0.004 45.049 45.100 -0.092 0.000 0.768 285 G HN 0.560 nan 8.290 nan 0.000 0.629 286 E N -0.170 120.002 120.200 -0.048 0.000 2.333 286 E HA -0.092 4.275 4.350 0.029 0.000 0.198 286 E C 0.968 177.559 176.600 -0.016 0.000 1.007 286 E CA 1.304 57.691 56.400 -0.022 0.000 0.845 286 E CB 0.096 29.791 29.700 -0.010 0.000 0.766 286 E HN 0.488 nan 8.360 nan 0.000 0.507 287 D N 0.902 121.273 120.400 -0.048 0.000 2.349 287 D HA 0.025 4.683 4.640 0.029 0.000 0.215 287 D C 1.051 177.314 176.300 -0.061 0.000 1.016 287 D CA 0.386 54.370 54.000 -0.026 0.000 0.870 287 D CB 0.211 40.979 40.800 -0.052 0.000 0.917 287 D HN 0.271 nan 8.370 nan 0.000 0.524 288 R N 0.151 120.547 120.500 -0.173 0.000 2.596 288 R HA 0.241 4.598 4.340 0.029 0.000 0.369 288 R C -0.379 175.885 176.300 -0.060 0.000 1.042 288 R CA -0.051 55.805 56.100 -0.406 0.000 1.120 288 R CB 1.854 31.759 30.300 -0.659 0.000 1.353 288 R HN -0.122 nan 8.270 nan 0.000 0.564 289 V N 2.165 122.112 119.914 0.055 0.000 2.487 289 V HA 0.442 4.580 4.120 0.029 0.000 0.298 289 V C -0.196 175.965 176.094 0.113 0.000 1.028 289 V CA -0.472 61.882 62.300 0.090 0.000 0.860 289 V CB 1.945 33.799 31.823 0.052 0.000 0.991 289 V HN 0.154 nan 8.190 nan 0.000 0.427 290 M N 4.701 124.363 119.600 0.105 0.000 2.456 290 M HA 0.511 5.008 4.480 0.029 0.000 0.324 290 M C -0.768 175.563 176.300 0.052 0.000 1.124 290 M CA -0.943 54.399 55.300 0.070 0.000 0.959 290 M CB 2.203 34.814 32.600 0.018 0.000 1.692 290 M HN 0.532 nan 8.290 nan 0.000 0.444 291 L N 2.674 123.921 121.223 0.041 0.000 2.534 291 L HA 0.519 4.876 4.340 0.029 0.000 0.271 291 L C -0.018 176.869 176.870 0.029 0.000 1.178 291 L CA 0.898 55.752 54.840 0.023 0.000 0.907 291 L CB 0.099 42.165 42.059 0.011 0.000 1.164 291 L HN 0.735 nan 8.230 nan 0.000 0.482 292 G N 2.290 111.105 108.800 0.024 0.000 2.682 292 G HA2 0.466 4.443 3.960 0.029 0.000 0.300 292 G HA3 0.466 4.443 3.960 0.029 0.000 0.300 292 G C -0.080 174.799 174.900 -0.034 0.000 1.391 292 G CA 0.086 45.217 45.100 0.051 0.000 0.990 292 G HN 0.756 nan 8.290 nan 0.000 0.501 293 S N 0.014 115.689 115.700 -0.041 0.000 2.539 293 S HA 0.174 4.662 4.470 0.029 0.000 0.226 293 S C 0.827 175.399 174.600 -0.046 0.000 1.054 293 S CA 1.079 59.257 58.200 -0.037 0.000 0.910 293 S CB 0.285 63.508 63.200 0.039 0.000 0.818 293 S HN 0.805 nan 8.310 nan 0.000 0.490 294 D N -0.164 120.107 120.400 -0.215 0.000 3.041 294 D HA -0.217 4.441 4.640 0.029 0.000 0.220 294 D C -0.303 176.103 176.300 0.177 0.000 1.157 294 D CA 0.547 54.488 54.000 -0.098 0.000 0.876 294 D CB -2.248 38.622 40.800 0.117 0.000 1.107 294 D HN 0.713 nan 8.370 nan 0.000 0.422 295 Y N 0.085 120.378 120.300 -0.010 0.000 2.683 295 Y HA 0.304 4.873 4.550 0.031 0.000 0.340 295 Y C -1.614 174.185 175.900 -0.169 0.000 1.245 295 Y CA -0.538 57.537 58.100 -0.042 0.000 1.485 295 Y CB 0.917 39.361 38.460 -0.027 0.000 1.328 295 Y HN -0.040 nan 8.280 nan 0.000 0.603 296 P HA 0.142 nan 4.420 nan 0.000 0.257 296 P C -0.980 176.043 177.300 -0.462 0.000 1.737 296 P CA 0.051 62.508 63.100 -1.072 0.000 1.130 296 P CB -0.605 30.330 31.700 -1.275 0.000 1.572 297 F N 1.155 121.044 119.950 -0.102 0.000 2.450 297 F HA 0.194 4.739 4.527 0.029 0.000 0.339 297 F C -0.615 175.129 175.800 -0.093 0.000 1.146 297 F CA -2.447 55.508 58.000 -0.075 0.000 1.267 297 F CB 0.136 39.125 39.000 -0.019 0.000 1.178 297 F HN -0.096 nan 8.300 nan 0.000 0.585 298 P HA -0.177 nan 4.420 nan 0.000 0.217 298 P C 1.225 178.512 177.300 -0.021 0.000 1.148 298 P CA 1.437 64.525 63.100 -0.021 0.000 0.828 298 P CB 0.142 31.800 31.700 -0.071 0.000 0.783 299 L N -2.232 118.967 121.223 -0.041 0.000 2.592 299 L HA 0.204 4.561 4.340 0.029 0.000 0.227 299 L C 1.331 178.362 176.870 0.267 0.000 1.127 299 L CA -0.408 54.395 54.840 -0.062 0.000 0.884 299 L CB -0.719 41.015 42.059 -0.541 0.000 1.065 299 L HN -0.032 nan 8.230 nan 0.000 0.457 300 G N 1.120 110.087 108.800 0.279 0.000 2.544 300 G HA2 0.145 4.122 3.960 0.029 0.000 0.242 300 G HA3 0.145 4.122 3.960 0.029 0.000 0.242 300 G C 0.022 175.105 174.900 0.304 0.000 1.247 300 G CA -0.395 44.897 45.100 0.320 0.000 0.840 300 G HN 0.438 nan 8.290 nan 0.000 0.578 301 E N 1.455 121.820 120.200 0.276 0.000 2.398 301 E HA 0.085 4.453 4.350 0.029 0.000 0.263 301 E C 0.722 177.417 176.600 0.159 0.000 1.046 301 E CA -0.396 56.139 56.400 0.225 0.000 0.908 301 E CB 0.972 30.719 29.700 0.079 0.000 0.963 301 E HN 0.423 nan 8.360 nan 0.000 0.431 302 Q N 2.472 122.355 119.800 0.139 0.000 1.946 302 Q HA -0.047 4.310 4.340 0.029 0.000 0.199 302 Q C 0.093 176.137 176.000 0.074 0.000 0.979 302 Q CA 1.462 57.324 55.803 0.097 0.000 0.834 302 Q CB -0.163 28.624 28.738 0.082 0.000 0.899 302 Q HN 0.528 nan 8.270 nan 0.000 0.431 303 K N 1.609 122.044 120.400 0.059 0.000 2.250 303 K HA 0.326 4.663 4.320 0.029 0.000 0.280 303 K C -0.392 176.223 176.600 0.026 0.000 1.098 303 K CA -0.216 56.093 56.287 0.036 0.000 0.916 303 K CB 0.599 33.117 32.500 0.029 0.000 1.209 303 K HN 0.136 nan 8.250 nan 0.000 0.461 304 I N 2.544 123.122 120.570 0.013 0.000 2.664 304 I HA -0.094 4.093 4.170 0.029 0.000 0.284 304 I C 1.347 177.455 176.117 -0.015 0.000 1.154 304 I CA 0.831 62.127 61.300 -0.007 0.000 1.402 304 I CB 0.076 38.051 38.000 -0.041 0.000 1.395 304 I HN 1.021 nan 8.210 nan 0.000 0.545 305 G N 4.542 113.335 108.800 -0.013 0.000 2.213 305 G HA2 -0.257 3.721 3.960 0.029 0.000 0.236 305 G HA3 -0.257 3.721 3.960 0.029 0.000 0.236 305 G C 1.047 175.946 174.900 -0.002 0.000 0.991 305 G CA 0.189 45.283 45.100 -0.010 0.000 0.629 305 G HN 0.815 nan 8.290 nan 0.000 0.517 306 G N 0.804 109.606 108.800 0.004 0.000 2.529 306 G HA2 -0.057 3.920 3.960 0.029 0.000 0.219 306 G HA3 -0.057 3.920 3.960 0.029 0.000 0.219 306 G C 1.785 176.694 174.900 0.015 0.000 1.177 306 G CA 1.819 46.927 45.100 0.013 0.000 0.773 306 G HN 1.126 nan 8.290 nan 0.000 0.573 307 L N 0.480 121.711 121.223 0.012 0.000 2.012 307 L HA -0.048 4.309 4.340 0.029 0.000 0.210 307 L C 2.980 179.856 176.870 0.011 0.000 1.073 307 L CA 1.527 56.376 54.840 0.014 0.000 0.748 307 L CB -0.368 41.692 42.059 0.002 0.000 0.891 307 L HN 0.109 nan 8.230 nan 0.000 0.431 308 V N -0.637 119.280 119.914 0.005 0.000 2.323 308 V HA -0.264 3.873 4.120 0.029 0.000 0.244 308 V C 2.458 178.559 176.094 0.010 0.000 1.041 308 V CA 1.807 64.112 62.300 0.008 0.000 1.025 308 V CB -0.509 31.318 31.823 0.006 0.000 0.656 308 V HN 0.404 nan 8.190 nan 0.000 0.451 309 L N 0.948 122.176 121.223 0.008 0.000 2.131 309 L HA -0.124 4.234 4.340 0.029 0.000 0.210 309 L C 2.318 179.194 176.870 0.010 0.000 1.092 309 L CA 1.795 56.640 54.840 0.008 0.000 0.759 309 L CB -0.482 41.580 42.059 0.005 0.000 0.903 309 L HN 0.551 nan 8.230 nan 0.000 0.435 310 S N -1.818 113.890 115.700 0.013 0.000 2.556 310 S HA 0.071 4.558 4.470 0.029 0.000 0.216 310 S C 0.958 175.569 174.600 0.017 0.000 0.970 310 S CA -0.175 58.034 58.200 0.015 0.000 0.912 310 S CB -0.264 62.947 63.200 0.019 0.000 0.790 310 S HN 0.387 nan 8.310 nan 0.000 0.504 311 S N 1.977 117.687 115.700 0.017 0.000 2.626 311 S HA 0.298 4.785 4.470 0.029 0.000 0.257 311 S C 0.553 175.163 174.600 0.016 0.000 1.288 311 S CA -0.561 57.650 58.200 0.018 0.000 0.980 311 S CB 0.078 63.289 63.200 0.019 0.000 0.975 311 S HN 0.298 nan 8.310 nan 0.000 0.577 312 N N 0.030 118.740 118.700 0.017 0.000 2.268 312 N HA 0.299 5.056 4.740 0.029 0.000 0.204 312 N C -0.247 175.271 175.510 0.013 0.000 1.124 312 N CA -0.012 53.046 53.050 0.015 0.000 0.838 312 N CB -0.518 37.978 38.487 0.015 0.000 0.994 312 N HN 0.523 nan 8.380 nan 0.000 0.489 313 L N 0.054 121.285 121.223 0.014 0.000 2.464 313 L HA 0.251 4.608 4.340 0.029 0.000 0.264 313 L C 1.530 178.406 176.870 0.010 0.000 1.199 313 L CA -0.510 54.337 54.840 0.012 0.000 0.818 313 L CB 0.200 42.267 42.059 0.013 0.000 1.102 313 L HN 0.044 nan 8.230 nan 0.000 0.473 314 G N 0.217 109.021 108.800 0.008 0.000 2.664 314 G HA2 0.035 4.012 3.960 0.029 0.000 0.242 314 G HA3 0.035 4.012 3.960 0.029 0.000 0.242 314 G C 0.654 175.558 174.900 0.007 0.000 1.225 314 G CA -0.412 44.692 45.100 0.006 0.000 0.849 314 G HN 0.748 nan 8.290 nan 0.000 0.581 315 E N 0.236 120.440 120.200 0.006 0.000 2.072 315 E HA -0.167 4.200 4.350 0.029 0.000 0.191 315 E C 2.914 179.519 176.600 0.008 0.000 0.985 315 E CA 1.558 57.963 56.400 0.007 0.000 0.801 315 E CB -0.413 29.291 29.700 0.006 0.000 0.750 315 E HN 0.551 nan 8.360 nan 0.000 0.452 316 S N 0.931 116.636 115.700 0.008 0.000 2.383 316 S HA -0.015 4.473 4.470 0.029 0.000 0.227 316 S C 2.257 176.864 174.600 0.012 0.000 1.026 316 S CA 1.051 59.257 58.200 0.009 0.000 0.981 316 S CB -0.164 63.039 63.200 0.007 0.000 0.818 316 S HN 0.236 nan 8.310 nan 0.000 0.472 317 A N 2.407 125.233 122.820 0.010 0.000 1.877 317 A HA -0.036 4.302 4.320 0.029 0.000 0.216 317 A C 2.286 179.880 177.584 0.017 0.000 1.186 317 A CA 1.553 53.597 52.037 0.012 0.000 0.620 317 A CB -0.652 18.353 19.000 0.008 0.000 0.822 317 A HN 0.565 nan 8.150 nan 0.000 0.443 318 K N -0.493 119.916 120.400 0.014 0.000 2.063 318 K HA -0.177 4.160 4.320 0.029 0.000 0.208 318 K C 1.543 178.153 176.600 0.017 0.000 1.048 318 K CA 1.632 57.928 56.287 0.015 0.000 0.928 318 K CB -0.290 32.217 32.500 0.012 0.000 0.713 318 K HN 0.392 nan 8.250 nan 0.000 0.442 319 D N 0.568 120.979 120.400 0.017 0.000 2.144 319 D HA -0.105 4.552 4.640 0.029 0.000 0.199 319 D C 1.660 177.977 176.300 0.028 0.000 0.984 319 D CA 1.171 55.183 54.000 0.019 0.000 0.834 319 D CB 0.045 40.855 40.800 0.016 0.000 0.955 319 D HN 0.147 nan 8.370 nan 0.000 0.465 320 K N -0.055 120.364 120.400 0.032 0.000 2.057 320 K HA 0.005 4.343 4.320 0.029 0.000 0.206 320 K C 2.162 178.795 176.600 0.056 0.000 1.050 320 K CA 0.627 56.942 56.287 0.046 0.000 0.935 320 K CB 0.038 32.564 32.500 0.043 0.000 0.715 320 K HN 0.154 nan 8.250 nan 0.000 0.439 321 I N 0.829 121.426 120.570 0.045 0.000 2.286 321 I HA -0.217 3.971 4.170 0.029 0.000 0.245 321 I C 1.968 178.110 176.117 0.041 0.000 1.104 321 I CA 0.788 62.116 61.300 0.047 0.000 1.397 321 I CB -0.056 37.965 38.000 0.036 0.000 1.072 321 I HN 0.107 nan 8.210 nan 0.000 0.417 322 I N -0.750 119.838 120.570 0.030 0.000 2.761 322 I HA -0.134 4.053 4.170 0.029 0.000 0.261 322 I C 2.149 178.280 176.117 0.024 0.000 1.198 322 I CA 1.231 62.543 61.300 0.020 0.000 1.482 322 I CB -0.318 37.688 38.000 0.011 0.000 1.100 322 I HN 0.237 nan 8.210 nan 0.000 0.445 323 S N -0.626 115.095 115.700 0.035 0.000 3.640 323 S HA 0.142 4.629 4.470 0.029 0.000 0.246 323 S C 1.825 176.459 174.600 0.057 0.000 1.133 323 S CA 0.563 58.786 58.200 0.039 0.000 0.882 323 S CB -0.593 62.623 63.200 0.026 0.000 1.015 323 S HN 0.287 nan 8.310 nan 0.000 0.469 324 G N 2.435 111.268 108.800 0.056 0.000 2.418 324 G HA2 -0.163 3.814 3.960 0.029 0.000 0.217 324 G HA3 -0.163 3.814 3.960 0.029 0.000 0.217 324 G C 1.337 176.291 174.900 0.089 0.000 1.158 324 G CA 1.153 46.291 45.100 0.063 0.000 0.771 324 G HN 0.523 nan 8.290 nan 0.000 0.545 325 N N 1.192 119.956 118.700 0.108 0.000 2.171 325 N HA -0.008 4.749 4.740 0.029 0.000 0.184 325 N C 2.453 178.040 175.510 0.129 0.000 1.021 325 N CA 1.194 54.339 53.050 0.158 0.000 0.854 325 N CB -0.523 38.092 38.487 0.212 0.000 0.994 325 N HN 0.302 nan 8.380 nan 0.000 0.426 326 A N 0.563 123.457 122.820 0.124 0.000 1.930 326 A HA -0.048 4.289 4.320 0.029 0.000 0.217 326 A C 2.464 180.204 177.584 0.260 0.000 1.175 326 A CA 1.469 53.634 52.037 0.212 0.000 0.627 326 A CB -0.664 18.468 19.000 0.220 0.000 0.815 326 A HN 0.225 nan 8.150 nan 0.000 0.443 327 S N -0.180 115.616 115.700 0.159 0.000 2.365 327 S HA -0.194 4.293 4.470 0.029 0.000 0.225 327 S C 2.000 176.667 174.600 0.110 0.000 1.039 327 S CA 1.845 60.120 58.200 0.125 0.000 1.033 327 S CB -0.231 63.017 63.200 0.079 0.000 0.887 327 S HN 0.635 nan 8.310 nan 0.000 0.447 328 K N -0.246 120.208 120.400 0.091 0.000 2.062 328 K HA 0.017 4.354 4.320 0.029 0.000 0.205 328 K C 1.907 178.500 176.600 -0.011 0.000 1.051 328 K CA 1.018 57.335 56.287 0.050 0.000 0.941 328 K CB -0.286 32.256 32.500 0.070 0.000 0.719 328 K HN 0.299 nan 8.250 nan 0.000 0.440 329 F N 0.515 120.323 119.950 -0.236 0.000 2.102 329 F HA -0.172 4.361 4.527 0.012 0.000 0.298 329 F C 1.510 176.993 175.800 -0.528 0.000 1.105 329 F CA 1.621 59.292 58.000 -0.548 0.000 1.239 329 F CB -0.034 38.414 39.000 -0.920 0.000 0.991 329 F HN -0.095 nan 8.300 nan 0.000 0.474 330 F N -0.267 119.768 119.950 0.142 0.000 2.749 330 F HA 0.176 4.715 4.527 0.021 0.000 0.300 330 F C 0.369 176.170 175.800 0.001 0.000 1.103 330 F CA 0.001 58.045 58.000 0.075 0.000 1.342 330 F CB -0.209 38.865 39.000 0.123 0.000 1.098 330 F HN -0.138 nan 8.300 nan 0.000 0.586 331 N N 1.703 120.479 118.700 0.127 0.000 2.699 331 N HA -0.182 4.576 4.740 0.029 0.000 0.257 331 N C -0.899 174.663 175.510 0.087 0.000 1.077 331 N CA 0.556 53.649 53.050 0.071 0.000 0.702 331 N CB -1.582 36.920 38.487 0.025 0.000 0.886 331 N HN 0.270 nan 8.380 nan 0.000 0.549 332 I N 0.444 121.074 120.570 0.099 0.000 2.474 332 I HA 0.289 4.476 4.170 0.029 0.000 0.294 332 I C 0.817 176.960 176.117 0.044 0.000 1.005 332 I CA -0.639 60.701 61.300 0.068 0.000 1.113 332 I CB 1.561 39.607 38.000 0.075 0.000 1.289 332 I HN 0.092 nan 8.210 nan 0.000 0.436 333 N N 0.000 118.714 118.700 0.024 0.000 1.763 333 N HA 0.000 4.757 4.740 0.029 0.000 0.220 333 N CA 0.000 53.059 53.050 0.015 0.000 0.885 333 N CB 0.000 38.492 38.487 0.007 0.000 1.341 333 N HN 0.000 nan 8.380 nan 0.000 0.667