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 3btu_1_C DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT KKFTKNLVID IHGTKGDLKL EGDAGFAEIS DATA SEQUENCE NLVLYYSXXX XXXXXXXXXX XXXXXXXXXX XKEIMKVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTXXXXXX XSQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISHYS 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.609 177.584 0.041 0.000 1.274 16 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 16 A CB 0.000 19.021 19.000 0.035 0.000 0.831 17 P HA 0.196 nan 4.420 nan 0.000 0.266 17 P C -0.197 177.144 177.300 0.068 0.000 1.186 17 P CA 0.513 63.633 63.100 0.033 0.000 0.767 17 P CB 0.373 32.089 31.700 0.028 0.000 0.820 18 I N 3.082 123.657 120.570 0.007 0.000 2.342 18 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 18 I C 0.929 177.135 176.117 0.150 0.000 1.010 18 I CA -0.500 60.803 61.300 0.005 0.000 1.308 18 I CB 0.679 38.564 38.000 -0.191 0.000 1.400 18 I HN 0.126 nan 8.210 nan 0.000 0.488 19 R N 5.572 126.162 120.500 0.150 0.000 2.216 19 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 19 R C -0.941 175.482 176.300 0.205 0.000 1.056 19 R CA -0.597 55.602 56.100 0.165 0.000 0.901 19 R CB 1.126 31.494 30.300 0.113 0.000 1.039 19 R HN 0.361 nan 8.270 nan 0.000 0.456 20 V N 2.569 122.637 119.914 0.256 0.000 2.407 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 20 V C 0.688 176.941 176.094 0.264 0.000 1.037 20 V CA -0.596 61.876 62.300 0.286 0.000 0.900 20 V CB 1.695 33.751 31.823 0.388 0.000 0.983 20 V HN 0.930 nan 8.190 nan 0.000 0.459 21 G N 3.740 112.662 108.800 0.204 0.000 2.335 21 G HA2 0.583 4.543 3.960 -0.000 0.000 0.314 21 G HA3 0.583 4.543 3.960 -0.000 0.000 0.314 21 G C -1.234 173.908 174.900 0.403 0.000 1.129 21 G CA -0.263 44.997 45.100 0.266 0.000 0.912 21 G HN 0.488 nan 8.290 nan 0.000 0.443 22 F N 3.146 123.296 119.950 0.333 0.000 2.402 22 F HA 0.419 4.946 4.527 -0.000 0.000 0.355 22 F C -0.020 175.786 175.800 0.011 0.000 1.123 22 F CA -0.587 57.496 58.000 0.139 0.000 1.021 22 F CB 2.227 41.270 39.000 0.073 0.000 1.160 22 F HN 0.224 nan 8.300 nan 0.000 0.451 23 V N 5.011 124.905 119.914 -0.033 0.000 2.277 23 V HA 0.556 4.676 4.120 -0.000 0.000 0.269 23 V C 0.475 176.559 176.094 -0.017 0.000 1.036 23 V CA 0.286 62.524 62.300 -0.103 0.000 0.821 23 V CB 0.552 32.279 31.823 -0.158 0.000 1.052 23 V HN 1.028 nan 8.190 nan 0.000 0.462 24 G N 4.397 113.237 108.800 0.066 0.000 2.273 24 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.162 24 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.162 24 G C -0.268 174.716 174.900 0.139 0.000 1.006 24 G CA -0.455 44.690 45.100 0.075 0.000 0.704 24 G HN 0.586 nan 8.290 nan 0.000 0.487 25 L N 2.649 123.986 121.223 0.190 0.000 2.462 25 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 25 L C 0.061 176.863 176.870 -0.114 0.000 1.166 25 L CA -0.942 53.858 54.840 -0.067 0.000 0.964 25 L CB -0.047 41.744 42.059 -0.448 0.000 1.294 25 L HN 0.232 nan 8.230 nan 0.000 0.449 26 N N 3.875 122.523 118.700 -0.087 0.000 2.426 26 N HA 0.255 4.995 4.740 -0.000 0.000 0.257 26 N C 0.018 175.446 175.510 -0.136 0.000 1.002 26 N CA 0.027 53.018 53.050 -0.099 0.000 0.942 26 N CB 1.812 40.264 38.487 -0.059 0.000 1.112 26 N HN 0.616 nan 8.380 nan 0.000 0.499 27 A N 2.899 125.617 122.820 -0.169 0.000 2.728 27 A HA 0.483 4.803 4.320 -0.000 0.000 0.258 27 A C 0.963 178.464 177.584 -0.138 0.000 1.454 27 A CA 0.517 52.429 52.037 -0.208 0.000 1.146 27 A CB -0.625 18.227 19.000 -0.246 0.000 0.985 27 A HN 0.805 nan 8.150 nan 0.000 0.603 28 A N -1.218 121.541 122.820 -0.101 0.000 1.602 28 A HA 0.343 4.663 4.320 -0.000 0.000 0.198 28 A C 0.647 178.201 177.584 -0.051 0.000 1.957 28 A CA 0.114 52.109 52.037 -0.070 0.000 1.550 28 A CB 0.505 19.469 19.000 -0.060 0.000 1.537 28 A HN 0.219 nan 8.150 nan 0.000 0.312 29 K N -0.711 119.664 120.400 -0.042 0.000 2.279 29 K HA 0.668 4.988 4.320 -0.000 0.000 0.238 29 K C 0.496 177.100 176.600 0.007 0.000 1.084 29 K CA 0.231 56.509 56.287 -0.015 0.000 0.885 29 K CB 1.092 33.587 32.500 -0.008 0.000 1.319 29 K HN 1.386 nan 8.250 nan 0.000 0.494 30 G N 0.535 109.365 108.800 0.051 0.000 2.615 30 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 30 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 30 G C -0.052 174.960 174.900 0.187 0.000 1.339 30 G CA 0.129 45.300 45.100 0.118 0.000 0.884 30 G HN 0.612 nan 8.290 nan 0.000 0.559 31 W N 0.257 121.586 121.300 0.049 0.000 2.893 31 W HA 0.426 5.086 4.660 -0.000 0.000 0.253 31 W C 2.327 178.918 176.519 0.120 0.000 1.171 31 W CA 1.658 59.049 57.345 0.077 0.000 1.480 31 W CB -0.284 29.234 29.460 0.097 0.000 0.963 31 W HN 1.100 nan 8.180 nan 0.000 0.637 32 A N 1.360 124.388 122.820 0.347 0.000 1.972 32 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 32 A C 1.781 179.445 177.584 0.133 0.000 1.169 32 A CA 1.760 53.993 52.037 0.328 0.000 0.635 32 A CB -0.947 18.234 19.000 0.302 0.000 0.810 32 A HN 0.227 nan 8.150 nan 0.000 0.446 33 I N -0.661 119.916 120.570 0.011 0.000 2.567 33 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 33 I C 1.692 177.802 176.117 -0.011 0.000 1.184 33 I CA 1.580 62.852 61.300 -0.048 0.000 1.451 33 I CB -0.108 37.828 38.000 -0.107 0.000 1.089 33 I HN 0.238 nan 8.210 nan 0.000 0.441 34 K N -1.115 119.220 120.400 -0.108 0.000 2.353 34 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 34 K C 1.378 177.853 176.600 -0.209 0.000 1.031 34 K CA 0.903 57.082 56.287 -0.180 0.000 1.079 34 K CB 0.429 32.752 32.500 -0.295 0.000 0.857 34 K HN 0.496 nan 8.250 nan 0.000 0.535 35 T N -2.715 111.756 114.554 -0.139 0.000 3.393 35 T HA 0.065 4.415 4.350 -0.000 0.000 0.231 35 T C 1.696 176.402 174.700 0.011 0.000 0.983 35 T CA -0.184 61.872 62.100 -0.074 0.000 1.272 35 T CB -0.410 68.451 68.868 -0.012 0.000 1.214 35 T HN 0.012 nan 8.240 nan 0.000 0.368 36 H N -0.022 119.103 119.070 0.091 0.000 2.265 36 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 36 H C 2.220 177.498 175.328 -0.084 0.000 1.084 36 H CA 2.403 58.498 56.048 0.078 0.000 1.261 36 H CB -0.442 29.536 29.762 0.360 0.000 1.360 36 H HN 0.372 nan 8.280 nan 0.000 0.487 37 Y N 1.907 122.182 120.300 -0.041 0.000 2.053 37 Y HA -0.161 4.389 4.550 -0.000 0.000 0.277 37 Y C -0.670 175.153 175.900 -0.128 0.000 1.159 37 Y CA 1.542 59.548 58.100 -0.157 0.000 1.125 37 Y CB -1.341 37.007 38.460 -0.187 0.000 0.969 37 Y HN 0.123 nan 8.280 nan 0.000 0.492 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 1.419 178.583 177.300 -0.227 0.000 1.150 38 P CA 2.616 65.556 63.100 -0.266 0.000 0.843 38 P CB -0.378 31.249 31.700 -0.122 0.000 0.787 39 A N -0.621 122.089 122.820 -0.183 0.000 1.873 39 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 39 A C 2.249 179.659 177.584 -0.290 0.000 1.186 39 A CA 1.416 53.361 52.037 -0.153 0.000 0.616 39 A CB -1.594 17.273 19.000 -0.220 0.000 0.823 39 A HN 0.089 nan 8.150 nan 0.000 0.442 40 I N -0.803 119.503 120.570 -0.440 0.000 2.208 40 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 40 I C 2.377 178.384 176.117 -0.182 0.000 1.097 40 I CA 1.027 62.114 61.300 -0.354 0.000 1.363 40 I CB -0.372 37.462 38.000 -0.276 0.000 1.051 40 I HN 0.252 nan 8.210 nan 0.000 0.413 41 L N 0.480 121.533 121.223 -0.284 0.000 1.997 41 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 41 L C 2.471 179.287 176.870 -0.090 0.000 1.074 41 L CA 1.969 56.671 54.840 -0.231 0.000 0.763 41 L CB -0.856 40.982 42.059 -0.369 0.000 0.890 41 L HN 0.292 nan 8.230 nan 0.000 0.434 42 Q N -1.111 118.661 119.800 -0.046 0.000 2.541 42 Q HA -0.040 4.300 4.340 -0.000 0.000 0.215 42 Q C 0.348 176.416 176.000 0.113 0.000 0.977 42 Q CA 0.479 56.319 55.803 0.063 0.000 0.934 42 Q CB -0.009 28.822 28.738 0.155 0.000 0.988 42 Q HN 0.445 nan 8.270 nan 0.000 0.521 43 L N 0.282 121.542 121.223 0.062 0.000 3.083 43 L HA 0.174 4.514 4.340 -0.000 0.000 0.286 43 L C 1.162 178.098 176.870 0.110 0.000 1.307 43 L CA -0.227 54.677 54.840 0.108 0.000 0.897 43 L CB 0.577 42.733 42.059 0.161 0.000 1.306 43 L HN 0.076 nan 8.230 nan 0.000 0.569 44 S N -1.593 114.143 115.700 0.060 0.000 2.442 44 S HA -0.164 4.305 4.470 -0.000 0.000 0.236 44 S C 1.951 176.580 174.600 0.047 0.000 1.007 44 S CA 1.242 59.471 58.200 0.049 0.000 0.965 44 S CB -0.128 63.084 63.200 0.020 0.000 0.773 44 S HN 0.598 nan 8.310 nan 0.000 0.504 45 S N 0.468 116.188 115.700 0.032 0.000 2.501 45 S HA 0.149 4.619 4.470 -0.000 0.000 0.220 45 S C 1.627 176.211 174.600 -0.028 0.000 0.997 45 S CA 0.051 58.249 58.200 -0.003 0.000 0.919 45 S CB -0.210 62.976 63.200 -0.023 0.000 0.778 45 S HN 0.628 nan 8.310 nan 0.000 0.523 46 Q N -0.658 119.134 119.800 -0.014 0.000 2.353 46 Q HA 0.458 4.798 4.340 -0.000 0.000 0.240 46 Q C -0.825 174.932 176.000 -0.404 0.000 0.868 46 Q CA 0.226 55.957 55.803 -0.120 0.000 0.944 46 Q CB 0.605 29.299 28.738 -0.075 0.000 1.104 46 Q HN 0.565 nan 8.270 nan 0.000 0.531 47 F N 0.343 120.363 119.950 0.117 0.000 2.547 47 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 47 F C -0.538 175.312 175.800 0.082 0.000 1.121 47 F CA -1.035 57.031 58.000 0.110 0.000 0.911 47 F CB 2.155 41.224 39.000 0.114 0.000 1.179 47 F HN -0.273 nan 8.300 nan 0.000 0.443 48 Q N 3.069 123.037 119.800 0.280 0.000 2.263 48 Q HA 0.516 4.856 4.340 -0.000 0.000 0.266 48 Q C -1.136 174.991 176.000 0.212 0.000 1.002 48 Q CA -0.345 55.575 55.803 0.194 0.000 0.790 48 Q CB 1.874 30.691 28.738 0.132 0.000 1.272 48 Q HN 0.598 nan 8.270 nan 0.000 0.435 49 I N 3.340 124.030 120.570 0.200 0.000 2.517 49 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 49 I C 0.581 176.813 176.117 0.191 0.000 1.106 49 I CA 0.353 61.786 61.300 0.220 0.000 1.402 49 I CB 0.984 39.099 38.000 0.193 0.000 1.399 49 I HN 0.754 nan 8.210 nan 0.000 0.535 50 T N 4.632 119.311 114.554 0.207 0.000 3.111 50 T HA 0.233 4.583 4.350 -0.000 0.000 0.236 50 T C 0.718 175.570 174.700 0.254 0.000 0.984 50 T CA 0.276 62.491 62.100 0.191 0.000 1.195 50 T CB 0.361 69.322 68.868 0.155 0.000 0.929 50 T HN 0.689 nan 8.240 nan 0.000 0.431 51 A N 0.831 123.817 122.820 0.277 0.000 2.261 51 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 51 A C -1.294 176.599 177.584 0.515 0.000 1.107 51 A CA -0.404 51.879 52.037 0.409 0.000 0.883 51 A CB 0.797 19.832 19.000 0.058 0.000 1.251 51 A HN 0.344 nan 8.150 nan 0.000 0.502 52 L N 0.006 121.605 121.223 0.627 0.000 2.868 52 L HA 0.270 4.610 4.340 -0.000 0.000 0.235 52 L C -1.666 175.333 176.870 0.214 0.000 0.993 52 L CA -0.238 54.820 54.840 0.364 0.000 1.070 52 L CB 0.273 42.472 42.059 0.234 0.000 1.371 52 L HN 0.733 nan 8.230 nan 0.000 0.554 53 Y N 2.629 122.728 120.300 -0.335 0.000 2.307 53 Y HA 0.819 5.369 4.550 -0.000 0.000 0.324 53 Y C -0.042 175.709 175.900 -0.248 0.000 1.238 53 Y CA 0.114 57.970 58.100 -0.406 0.000 1.280 53 Y CB 1.464 39.335 38.460 -0.980 0.000 1.248 53 Y HN 0.625 nan 8.280 nan 0.000 0.508 54 S N 5.061 120.067 115.700 -1.157 0.000 2.596 54 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 54 S C -2.316 171.630 174.600 -1.091 0.000 1.155 54 S CA -1.015 56.634 58.200 -0.919 0.000 0.827 54 S CB 1.924 64.886 63.200 -0.396 0.000 1.130 54 S HN 0.472 nan 8.310 nan 0.000 0.467 55 P HA -0.066 nan 4.420 nan 0.000 0.212 55 P C -0.438 176.739 177.300 -0.204 0.000 1.178 55 P CA 1.285 64.201 63.100 -0.306 0.000 0.915 55 P CB 0.085 31.685 31.700 -0.167 0.000 0.788 56 K N -0.216 120.082 120.400 -0.170 0.000 2.263 56 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 56 K C 1.068 177.602 176.600 -0.111 0.000 1.089 56 K CA -0.208 56.016 56.287 -0.105 0.000 0.907 56 K CB 0.059 32.512 32.500 -0.078 0.000 1.148 56 K HN 0.010 nan 8.250 nan 0.000 0.470 57 I N 3.079 123.606 120.570 -0.071 0.000 2.502 57 I HA -0.353 3.817 4.170 -0.000 0.000 0.258 57 I C 1.181 177.274 176.117 -0.039 0.000 1.172 57 I CA 1.682 62.957 61.300 -0.042 0.000 1.430 57 I CB 0.178 38.185 38.000 0.012 0.000 1.086 57 I HN 0.671 nan 8.210 nan 0.000 0.440 58 E N 0.047 120.221 120.200 -0.043 0.000 2.077 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 58 E C 2.099 178.670 176.600 -0.049 0.000 0.989 58 E CA 1.960 58.337 56.400 -0.039 0.000 0.800 58 E CB -0.632 29.046 29.700 -0.036 0.000 0.746 58 E HN 0.661 nan 8.360 nan 0.000 0.452 59 T N -0.868 113.646 114.554 -0.066 0.000 2.867 59 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 59 T C 2.129 176.785 174.700 -0.074 0.000 1.057 59 T CA 1.357 63.413 62.100 -0.074 0.000 1.136 59 T CB -0.284 68.529 68.868 -0.091 0.000 0.874 59 T HN -0.008 nan 8.240 nan 0.000 0.466 60 S N 1.763 117.420 115.700 -0.071 0.000 2.356 60 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 60 S C 1.988 176.571 174.600 -0.028 0.000 1.032 60 S CA 1.461 59.634 58.200 -0.046 0.000 1.005 60 S CB -0.495 62.696 63.200 -0.015 0.000 0.867 60 S HN 0.569 nan 8.310 nan 0.000 0.449 61 I N 1.963 122.518 120.570 -0.024 0.000 2.179 61 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 61 I C 2.792 178.889 176.117 -0.034 0.000 1.088 61 I CA 1.086 62.373 61.300 -0.021 0.000 1.357 61 I CB -0.717 37.271 38.000 -0.020 0.000 1.051 61 I HN 0.248 nan 8.210 nan 0.000 0.409 62 A N 0.734 123.529 122.820 -0.042 0.000 1.917 62 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 62 A C 2.419 179.964 177.584 -0.065 0.000 1.182 62 A CA 2.754 54.762 52.037 -0.049 0.000 0.633 62 A CB -1.225 17.744 19.000 -0.051 0.000 0.819 62 A HN 0.417 nan 8.150 nan 0.000 0.448 63 T N 0.278 114.785 114.554 -0.078 0.000 2.674 63 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 63 T C 1.767 176.401 174.700 -0.111 0.000 1.039 63 T CA 1.462 63.494 62.100 -0.113 0.000 1.150 63 T CB -0.427 68.364 68.868 -0.128 0.000 0.864 63 T HN 0.436 nan 8.240 nan 0.000 0.427 64 I N 0.831 121.360 120.570 -0.069 0.000 2.423 64 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 64 I C 2.661 178.755 176.117 -0.039 0.000 1.151 64 I CA 1.354 62.628 61.300 -0.043 0.000 1.421 64 I CB -0.343 37.654 38.000 -0.005 0.000 1.079 64 I HN 0.341 nan 8.210 nan 0.000 0.431 65 Q N 0.401 120.174 119.800 -0.044 0.000 2.134 65 Q HA -0.157 4.183 4.340 -0.000 0.000 0.195 65 Q C 2.255 178.230 176.000 -0.042 0.000 0.958 65 Q CA 0.654 56.436 55.803 -0.034 0.000 0.840 65 Q CB 0.137 28.857 28.738 -0.030 0.000 0.918 65 Q HN 0.182 nan 8.270 nan 0.000 0.467 66 R N 0.753 121.216 120.500 -0.061 0.000 2.113 66 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 66 R C 0.098 176.360 176.300 -0.064 0.000 1.129 66 R CA 1.475 57.535 56.100 -0.067 0.000 0.915 66 R CB -0.906 29.339 30.300 -0.092 0.000 0.837 66 R HN 0.195 nan 8.270 nan 0.000 0.430 67 L N 1.603 122.763 121.223 -0.104 0.000 2.281 67 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 67 L C -0.062 176.798 176.870 -0.016 0.000 1.074 67 L CA -0.413 54.389 54.840 -0.065 0.000 0.817 67 L CB 1.166 43.099 42.059 -0.211 0.000 1.168 67 L HN 0.033 nan 8.230 nan 0.000 0.434 68 K N 5.192 125.607 120.400 0.025 0.000 2.686 68 K HA 0.192 4.512 4.320 -0.000 0.000 0.244 68 K C -0.496 176.130 176.600 0.043 0.000 1.262 68 K CA 0.078 56.380 56.287 0.025 0.000 1.199 68 K CB -0.419 32.095 32.500 0.025 0.000 1.428 68 K HN 0.613 nan 8.250 nan 0.000 0.247 69 L N 1.842 123.089 121.223 0.040 0.000 2.600 69 L HA -0.019 4.321 4.340 -0.000 0.000 0.278 69 L C 1.279 178.180 176.870 0.053 0.000 1.139 69 L CA -0.152 54.725 54.840 0.061 0.000 0.933 69 L CB 0.228 42.319 42.059 0.053 0.000 1.266 69 L HN 0.401 nan 8.230 nan 0.000 0.471 70 S N 1.768 117.500 115.700 0.054 0.000 2.399 70 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 70 S C 1.278 175.908 174.600 0.050 0.000 1.022 70 S CA 1.251 59.478 58.200 0.045 0.000 0.983 70 S CB -0.067 63.158 63.200 0.041 0.000 0.803 70 S HN 0.710 nan 8.310 nan 0.000 0.480 71 N N 0.776 119.516 118.700 0.067 0.000 2.184 71 N HA 0.276 5.016 4.740 -0.000 0.000 0.206 71 N C -0.006 175.563 175.510 0.098 0.000 1.151 71 N CA 0.072 53.168 53.050 0.077 0.000 0.878 71 N CB 0.368 38.906 38.487 0.084 0.000 1.014 71 N HN 0.259 nan 8.380 nan 0.000 0.512 72 A N 1.117 123.995 122.820 0.097 0.000 2.488 72 A HA 0.388 4.707 4.320 -0.000 0.000 0.249 72 A C 0.107 177.760 177.584 0.115 0.000 1.083 72 A CA 0.490 52.600 52.037 0.121 0.000 0.768 72 A CB 0.136 19.192 19.000 0.094 0.000 1.017 72 A HN 0.041 nan 8.150 nan 0.000 0.496 73 T N 2.489 117.149 114.554 0.177 0.000 2.864 73 T HA 0.513 4.863 4.350 -0.000 0.000 0.299 73 T C 0.100 174.916 174.700 0.193 0.000 1.011 73 T CA 0.213 62.385 62.100 0.120 0.000 0.975 73 T CB 1.176 70.091 68.868 0.078 0.000 0.962 73 T HN 1.025 nan 8.240 nan 0.000 0.448 74 A N 4.111 126.989 122.820 0.095 0.000 2.444 74 A HA 0.545 4.865 4.320 -0.000 0.000 0.287 74 A C -0.200 177.457 177.584 0.122 0.000 1.195 74 A CA -0.112 52.010 52.037 0.142 0.000 0.858 74 A CB -0.632 18.404 19.000 0.059 0.000 1.117 74 A HN 0.695 nan 8.150 nan 0.000 0.521 75 F N 3.797 123.859 119.950 0.187 0.000 2.389 75 F HA 0.383 4.910 4.527 -0.000 0.000 0.337 75 F C -1.300 174.630 175.800 0.217 0.000 1.112 75 F CA -1.376 56.752 58.000 0.215 0.000 1.192 75 F CB 1.181 40.386 39.000 0.342 0.000 1.185 75 F HN 0.418 nan 8.300 nan 0.000 0.552 76 P HA 0.056 nan 4.420 nan 0.000 0.216 76 P C -0.062 177.427 177.300 0.315 0.000 1.151 76 P CA 0.805 64.040 63.100 0.225 0.000 0.863 76 P CB 0.154 31.920 31.700 0.110 0.000 0.790 77 T N -3.254 111.442 114.554 0.237 0.000 2.940 77 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 77 T C 0.744 175.242 174.700 -0.337 0.000 1.045 77 T CA -0.742 61.402 62.100 0.074 0.000 1.018 77 T CB 0.769 69.623 68.868 -0.024 0.000 1.151 77 T HN -0.206 nan 8.240 nan 0.000 0.529 78 L N 0.415 121.254 121.223 -0.641 0.000 2.093 78 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 78 L C 2.544 179.196 176.870 -0.363 0.000 1.085 78 L CA 1.858 56.205 54.840 -0.821 0.000 0.755 78 L CB -1.011 40.788 42.059 -0.433 0.000 0.904 78 L HN 0.967 nan 8.230 nan 0.000 0.435 79 E N -1.007 118.889 120.200 -0.506 0.000 2.107 79 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 79 E C 2.154 178.506 176.600 -0.415 0.000 0.982 79 E CA 1.165 57.011 56.400 -0.924 0.000 0.809 79 E CB -0.019 28.827 29.700 -1.423 0.000 0.756 79 E HN 0.685 nan 8.360 nan 0.000 0.459 80 S N -0.043 115.549 115.700 -0.181 0.000 2.402 80 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 80 S C 1.864 176.496 174.600 0.053 0.000 1.021 80 S CA 0.827 59.065 58.200 0.064 0.000 0.974 80 S CB -0.560 62.790 63.200 0.249 0.000 0.800 80 S HN 0.442 nan 8.310 nan 0.000 0.484 81 F N 2.805 122.577 119.950 -0.296 0.000 2.118 81 F HA 0.313 4.840 4.527 -0.000 0.000 0.293 81 F C 2.474 177.964 175.800 -0.515 0.000 1.102 81 F CA 0.924 58.464 58.000 -0.766 0.000 1.247 81 F CB -0.782 37.932 39.000 -0.477 0.000 1.017 81 F HN 0.258 nan 8.300 nan 0.000 0.475 82 A N -1.177 121.526 122.820 -0.195 0.000 2.121 82 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 82 A C 2.241 179.703 177.584 -0.203 0.000 1.154 82 A CA 1.695 53.631 52.037 -0.168 0.000 0.679 82 A CB -0.988 18.086 19.000 0.123 0.000 0.795 82 A HN 0.444 nan 8.150 nan 0.000 0.458 83 S N -0.596 114.981 115.700 -0.204 0.000 2.492 83 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 83 S C 1.293 175.819 174.600 -0.124 0.000 1.016 83 S CA 0.537 58.665 58.200 -0.120 0.000 0.916 83 S CB -0.409 62.732 63.200 -0.099 0.000 0.791 83 S HN 0.784 nan 8.310 nan 0.000 0.513 84 S N 0.515 116.097 115.700 -0.196 0.000 2.572 84 S HA 0.152 4.622 4.470 -0.000 0.000 0.267 84 S C 0.785 175.326 174.600 -0.099 0.000 1.361 84 S CA 0.084 58.227 58.200 -0.095 0.000 1.009 84 S CB 1.048 64.194 63.200 -0.090 0.000 0.888 84 S HN 0.125 nan 8.310 nan 0.000 0.553 85 S N -0.043 115.641 115.700 -0.027 0.000 2.554 85 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 85 S C 1.269 175.866 174.600 -0.006 0.000 0.980 85 S CA 0.194 58.381 58.200 -0.022 0.000 0.939 85 S CB -0.652 62.548 63.200 0.000 0.000 0.832 85 S HN 0.938 nan 8.310 nan 0.000 0.486 86 T N -0.024 114.531 114.554 0.002 0.000 3.169 86 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 86 T C 0.378 175.079 174.700 0.002 0.000 1.111 86 T CA -0.113 62.007 62.100 0.033 0.000 1.010 86 T CB -0.382 68.544 68.868 0.097 0.000 0.984 86 T HN 0.285 nan 8.240 nan 0.000 0.537 87 I N 1.394 121.925 120.570 -0.065 0.000 2.378 87 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 87 I C 0.120 176.227 176.117 -0.016 0.000 0.992 87 I CA -0.782 60.472 61.300 -0.075 0.000 1.154 87 I CB 1.949 39.803 38.000 -0.244 0.000 1.315 87 I HN -0.071 nan 8.210 nan 0.000 0.448 88 D N 4.761 125.194 120.400 0.055 0.000 2.394 88 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 88 D C 0.226 176.623 176.300 0.162 0.000 0.990 88 D CA 1.007 55.067 54.000 0.100 0.000 0.902 88 D CB 0.916 41.796 40.800 0.133 0.000 1.038 88 D HN 0.405 nan 8.370 nan 0.000 0.499 89 M N 1.170 120.880 119.600 0.183 0.000 2.267 89 M HA 0.367 4.847 4.480 -0.000 0.000 0.289 89 M C -1.821 174.556 176.300 0.128 0.000 1.043 89 M CA -0.470 54.961 55.300 0.218 0.000 0.928 89 M CB 2.259 35.037 32.600 0.296 0.000 1.613 89 M HN -0.295 nan 8.290 nan 0.000 0.450 90 I N 4.766 125.389 120.570 0.089 0.000 2.385 90 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 90 I C -0.760 175.358 176.117 0.001 0.000 0.988 90 I CA -0.909 60.425 61.300 0.057 0.000 1.265 90 I CB 1.792 39.825 38.000 0.056 0.000 1.388 90 I HN 0.405 nan 8.210 nan 0.000 0.480 91 V N 6.926 126.741 119.914 -0.166 0.000 2.376 91 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 91 V C -0.084 175.708 176.094 -0.504 0.000 1.015 91 V CA -0.604 61.427 62.300 -0.448 0.000 0.834 91 V CB 1.413 32.669 31.823 -0.944 0.000 1.001 91 V HN 0.390 nan 8.190 nan 0.000 0.428 92 I N 4.204 124.576 120.570 -0.330 0.000 2.301 92 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 92 I C 0.866 176.805 176.117 -0.296 0.000 1.046 92 I CA -0.045 61.080 61.300 -0.292 0.000 1.282 92 I CB 0.808 38.631 38.000 -0.296 0.000 1.409 92 I HN 0.707 nan 8.210 nan 0.000 0.484 93 A N 7.923 130.609 122.820 -0.223 0.000 2.643 93 A HA 0.464 4.784 4.320 -0.000 0.000 0.295 93 A C 0.462 178.082 177.584 0.059 0.000 1.065 93 A CA -0.391 51.594 52.037 -0.086 0.000 0.986 93 A CB -0.136 18.781 19.000 -0.139 0.000 1.212 93 A HN 0.671 nan 8.150 nan 0.000 0.516 94 I N -3.913 116.707 120.570 0.083 0.000 3.210 94 I HA 0.420 4.590 4.170 -0.000 0.000 0.316 94 I C 0.114 176.320 176.117 0.147 0.000 1.067 94 I CA -1.088 60.271 61.300 0.098 0.000 1.047 94 I CB 0.302 38.339 38.000 0.061 0.000 1.352 94 I HN 0.144 nan 8.210 nan 0.000 0.565 95 Q N 0.730 120.554 119.800 0.039 0.000 2.369 95 Q HA 0.034 4.374 4.340 -0.000 0.000 0.295 95 Q C 1.135 177.047 176.000 -0.147 0.000 1.075 95 Q CA -0.248 55.535 55.803 -0.034 0.000 0.941 95 Q CB 1.150 29.790 28.738 -0.164 0.000 1.260 95 Q HN 0.564 nan 8.270 nan 0.000 0.417 96 V N 1.778 121.481 119.914 -0.353 0.000 2.407 96 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 96 V C 2.050 177.925 176.094 -0.366 0.000 1.055 96 V CA 2.099 63.928 62.300 -0.784 0.000 1.049 96 V CB -1.108 30.383 31.823 -0.552 0.000 0.662 96 V HN 0.962 nan 8.190 nan 0.000 0.455 97 A N -0.053 122.667 122.820 -0.167 0.000 2.032 97 A HA -0.207 4.112 4.320 -0.000 0.000 0.221 97 A C 2.253 179.820 177.584 -0.027 0.000 1.165 97 A CA 2.296 54.284 52.037 -0.082 0.000 0.645 97 A CB -0.479 18.482 19.000 -0.066 0.000 0.807 97 A HN 0.548 nan 8.150 nan 0.000 0.453 98 S N -1.723 113.974 115.700 -0.004 0.000 2.557 98 S HA 0.130 4.600 4.470 -0.000 0.000 0.223 98 S C 1.151 175.853 174.600 0.171 0.000 0.969 98 S CA -0.275 57.964 58.200 0.065 0.000 0.927 98 S CB -0.391 62.828 63.200 0.031 0.000 0.806 98 S HN 0.760 nan 8.310 nan 0.000 0.489 99 H N -0.445 118.637 119.070 0.021 0.000 2.353 99 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 99 H C 1.892 177.257 175.328 0.062 0.000 1.090 99 H CA 1.623 57.690 56.048 0.031 0.000 1.327 99 H CB -0.034 29.745 29.762 0.028 0.000 1.383 99 H HN 0.417 nan 8.280 nan 0.000 0.508 100 Y N 1.845 122.199 120.300 0.090 0.000 2.163 100 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 100 Y C 2.256 178.159 175.900 0.006 0.000 1.136 100 Y CA 1.424 59.539 58.100 0.024 0.000 1.147 100 Y CB -0.034 38.425 38.460 -0.003 0.000 0.987 100 Y HN 0.151 nan 8.280 nan 0.000 0.509 101 E N -0.972 119.269 120.200 0.068 0.000 2.118 101 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 101 E C 2.169 178.734 176.600 -0.058 0.000 0.992 101 E CA 1.767 58.160 56.400 -0.013 0.000 0.804 101 E CB -0.205 29.521 29.700 0.044 0.000 0.741 101 E HN 0.316 nan 8.360 nan 0.000 0.458 102 V N 0.199 120.102 119.914 -0.019 0.000 2.331 102 V HA -0.156 3.964 4.120 -0.000 0.000 0.242 102 V C 2.229 178.282 176.094 -0.069 0.000 1.034 102 V CA 0.929 63.220 62.300 -0.016 0.000 1.027 102 V CB -0.130 31.706 31.823 0.022 0.000 0.667 102 V HN 0.108 nan 8.190 nan 0.000 0.457 103 V N -0.160 119.699 119.914 -0.091 0.000 2.295 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 103 V C 2.600 178.590 176.094 -0.173 0.000 1.049 103 V CA 1.918 64.150 62.300 -0.112 0.000 1.024 103 V CB -0.600 31.168 31.823 -0.092 0.000 0.648 103 V HN 0.384 nan 8.190 nan 0.000 0.447 104 M N -0.557 118.869 119.600 -0.289 0.000 2.082 104 M HA -0.127 4.353 4.480 -0.000 0.000 0.258 104 M C 0.298 176.416 176.300 -0.303 0.000 1.071 104 M CA 2.359 57.447 55.300 -0.352 0.000 1.103 104 M CB -2.785 29.457 32.600 -0.597 0.000 1.307 104 M HN 0.272 nan 8.290 nan 0.000 0.409 105 P HA -0.114 nan 4.420 nan 0.000 0.214 105 P C 2.029 179.075 177.300 -0.424 0.000 1.162 105 P CA 1.003 63.842 63.100 -0.435 0.000 0.879 105 P CB -0.281 31.235 31.700 -0.306 0.000 0.786 106 L N -1.017 120.113 121.223 -0.155 0.000 2.051 106 L HA -0.200 4.140 4.340 -0.000 0.000 0.214 106 L C 2.108 178.948 176.870 -0.051 0.000 1.076 106 L CA 1.668 56.509 54.840 0.001 0.000 0.758 106 L CB -0.897 41.181 42.059 0.032 0.000 0.890 106 L HN -0.087 nan 8.230 nan 0.000 0.433 107 L N 0.047 121.201 121.223 -0.116 0.000 2.083 107 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 107 L C 2.494 179.289 176.870 -0.126 0.000 1.083 107 L CA 1.856 56.631 54.840 -0.109 0.000 0.752 107 L CB -1.121 40.863 42.059 -0.126 0.000 0.899 107 L HN 0.428 nan 8.230 nan 0.000 0.433 108 E N -0.585 119.488 120.200 -0.213 0.000 2.028 108 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 108 E C 2.227 178.746 176.600 -0.136 0.000 0.984 108 E CA 1.384 57.646 56.400 -0.231 0.000 0.800 108 E CB -0.438 29.040 29.700 -0.370 0.000 0.758 108 E HN 0.458 nan 8.360 nan 0.000 0.448 109 F N 0.798 120.707 119.950 -0.068 0.000 2.202 109 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 109 F C 2.475 178.230 175.800 -0.074 0.000 1.082 109 F CA 0.907 58.867 58.000 -0.067 0.000 1.313 109 F CB -0.340 38.617 39.000 -0.071 0.000 1.024 109 F HN 0.120 nan 8.300 nan 0.000 0.495 110 S N -0.034 115.719 115.700 0.088 0.000 2.507 110 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 110 S C 1.610 176.203 174.600 -0.012 0.000 0.988 110 S CA 0.559 58.763 58.200 0.007 0.000 0.944 110 S CB -0.464 62.720 63.200 -0.027 0.000 0.762 110 S HN 0.396 nan 8.310 nan 0.000 0.526 111 K N 1.619 122.019 120.400 -0.001 0.000 2.209 111 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 111 K C 1.119 177.716 176.600 -0.005 0.000 1.048 111 K CA 1.415 57.695 56.287 -0.012 0.000 0.940 111 K CB -0.401 32.091 32.500 -0.013 0.000 0.729 111 K HN 0.601 nan 8.250 nan 0.000 0.451 112 N N 1.160 119.866 118.700 0.011 0.000 2.515 112 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 112 N C -0.100 175.400 175.510 -0.016 0.000 1.182 112 N CA -0.066 52.986 53.050 0.003 0.000 0.879 112 N CB 0.057 38.552 38.487 0.014 0.000 0.984 112 N HN 0.050 nan 8.380 nan 0.000 0.453 113 N N 0.515 119.199 118.700 -0.027 0.000 2.531 113 N HA 0.230 4.970 4.740 -0.000 0.000 0.268 113 N C -2.358 173.131 175.510 -0.035 0.000 1.023 113 N CA -2.320 50.706 53.050 -0.040 0.000 0.896 113 N CB 1.510 39.955 38.487 -0.070 0.000 1.233 113 N HN -0.186 nan 8.380 nan 0.000 0.512 114 P HA 0.145 nan 4.420 nan 0.000 0.236 114 P C 0.038 177.325 177.300 -0.022 0.000 1.177 114 P CA 0.820 63.907 63.100 -0.022 0.000 0.773 114 P CB 0.331 32.024 31.700 -0.013 0.000 0.878 115 N N -1.057 117.630 118.700 -0.022 0.000 2.325 115 N HA 0.041 4.781 4.740 -0.000 0.000 0.182 115 N C 0.132 175.628 175.510 -0.023 0.000 1.088 115 N CA -0.440 52.603 53.050 -0.011 0.000 0.879 115 N CB -0.071 38.419 38.487 0.004 0.000 0.983 115 N HN 0.021 nan 8.380 nan 0.000 0.471 116 L N 1.953 123.149 121.223 -0.045 0.000 2.584 116 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 116 L C 0.675 177.484 176.870 -0.102 0.000 1.195 116 L CA 1.048 55.853 54.840 -0.057 0.000 0.920 116 L CB 0.369 42.389 42.059 -0.064 0.000 1.173 116 L HN -0.022 nan 8.230 nan 0.000 0.489 117 K N 4.003 124.310 120.400 -0.154 0.000 2.464 117 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 117 K C -1.058 175.094 176.600 -0.746 0.000 1.186 117 K CA 0.031 56.051 56.287 -0.444 0.000 0.990 117 K CB 0.696 32.886 32.500 -0.517 0.000 1.003 117 K HN 0.504 nan 8.250 nan 0.000 0.562 118 Y N 0.657 120.977 120.300 0.032 0.000 2.361 118 Y HA 0.322 4.872 4.550 -0.000 0.000 0.328 118 Y C -1.131 174.770 175.900 0.002 0.000 1.044 118 Y CA -1.268 56.838 58.100 0.011 0.000 1.085 118 Y CB 1.640 40.107 38.460 0.012 0.000 1.194 118 Y HN -0.200 nan 8.280 nan 0.000 0.438 119 L N 5.141 126.436 121.223 0.120 0.000 2.287 119 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 119 L C -1.664 175.280 176.870 0.124 0.000 1.022 119 L CA -0.758 54.135 54.840 0.089 0.000 0.814 119 L CB 0.529 42.604 42.059 0.027 0.000 1.217 119 L HN 0.658 nan 8.230 nan 0.000 0.420 120 F N 5.916 125.831 119.950 -0.058 0.000 2.477 120 F HA 0.724 5.251 4.527 -0.000 0.000 0.335 120 F C -1.117 174.629 175.800 -0.091 0.000 1.130 120 F CA -0.843 57.103 58.000 -0.091 0.000 0.948 120 F CB 1.600 40.502 39.000 -0.164 0.000 1.154 120 F HN 0.251 nan 8.300 nan 0.000 0.439 121 V N 4.529 124.753 119.914 0.516 0.000 2.735 121 V HA 0.265 4.385 4.120 -0.000 0.000 0.310 121 V C -0.563 175.723 176.094 0.320 0.000 1.061 121 V CA -0.880 61.541 62.300 0.201 0.000 0.913 121 V CB 2.025 33.897 31.823 0.081 0.000 1.005 121 V HN 0.704 nan 8.190 nan 0.000 0.428 122 E N 2.858 123.182 120.200 0.206 0.000 2.366 122 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 122 E C -0.596 176.233 176.600 0.380 0.000 1.051 122 E CA -0.250 56.335 56.400 0.309 0.000 0.884 122 E CB 0.825 30.659 29.700 0.223 0.000 1.006 122 E HN 0.655 nan 8.360 nan 0.000 0.417 123 W N 3.799 125.201 121.300 0.169 0.000 2.184 123 W HA 0.405 5.065 4.660 -0.000 0.000 0.338 123 W C -0.173 176.355 176.519 0.015 0.000 1.257 123 W CA -0.599 56.779 57.345 0.055 0.000 1.243 123 W CB 0.564 29.956 29.460 -0.113 0.000 1.122 123 W HN 0.630 nan 8.180 nan 0.000 0.585 124 A N 4.031 126.231 122.820 -1.033 0.000 2.536 124 A HA -0.029 4.291 4.320 -0.000 0.000 0.234 124 A C 0.553 177.870 177.584 -0.446 0.000 1.076 124 A CA 0.060 51.149 52.037 -1.580 0.000 0.769 124 A CB 0.522 18.797 19.000 -1.209 0.000 1.020 124 A HN 0.855 nan 8.150 nan 0.000 0.508 125 L N 0.897 122.032 121.223 -0.147 0.000 2.209 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.207 125 L C 0.967 177.960 176.870 0.206 0.000 1.094 125 L CA 2.327 57.318 54.840 0.252 0.000 0.790 125 L CB -0.604 41.675 42.059 0.366 0.000 0.932 125 L HN 1.023 nan 8.230 nan 0.000 0.447 126 A N -3.074 119.756 122.820 0.017 0.000 2.534 126 A HA 0.418 4.738 4.320 -0.000 0.000 0.300 126 A C 0.377 177.865 177.584 -0.160 0.000 1.223 126 A CA 0.104 52.082 52.037 -0.099 0.000 0.666 126 A CB 0.102 18.999 19.000 -0.173 0.000 1.316 126 A HN 0.003 nan 8.150 nan 0.000 0.468 127 C N 0.979 120.179 119.300 -0.167 0.000 2.799 127 C HA 0.557 5.017 4.460 -0.000 0.000 0.267 127 C C 0.958 175.855 174.990 -0.155 0.000 1.257 127 C CA 0.623 59.552 59.018 -0.149 0.000 1.702 127 C CB -1.507 26.153 27.740 -0.133 0.000 1.934 127 C HN 0.999 nan 8.230 nan 0.000 0.594 128 S N -1.568 114.009 115.700 -0.205 0.000 2.567 128 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 128 S C 0.090 174.546 174.600 -0.240 0.000 1.152 128 S CA -0.618 57.474 58.200 -0.181 0.000 0.835 128 S CB 0.481 63.579 63.200 -0.171 0.000 1.115 128 S HN 0.060 nan 8.310 nan 0.000 0.459 129 L N 0.815 121.957 121.223 -0.135 0.000 2.021 129 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 129 L C 1.844 178.636 176.870 -0.132 0.000 1.074 129 L CA 2.356 57.130 54.840 -0.110 0.000 0.760 129 L CB -0.711 41.348 42.059 -0.000 0.000 0.889 129 L HN 0.840 nan 8.230 nan 0.000 0.433 130 D N -0.518 119.810 120.400 -0.119 0.000 2.103 130 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 130 D C 2.162 178.366 176.300 -0.159 0.000 0.997 130 D CA 1.447 55.379 54.000 -0.114 0.000 0.833 130 D CB -0.244 40.484 40.800 -0.119 0.000 0.961 130 D HN 0.466 nan 8.370 nan 0.000 0.447 131 Q N 0.251 119.891 119.800 -0.266 0.000 2.152 131 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 131 Q C 2.192 178.112 176.000 -0.132 0.000 0.985 131 Q CA 1.527 57.116 55.803 -0.357 0.000 0.863 131 Q CB -0.155 28.312 28.738 -0.451 0.000 0.904 131 Q HN 0.235 nan 8.270 nan 0.000 0.422 132 A N 1.248 123.948 122.820 -0.200 0.000 1.877 132 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 132 A C 1.960 179.545 177.584 0.002 0.000 1.186 132 A CA 1.368 53.305 52.037 -0.166 0.000 0.620 132 A CB -0.367 18.364 19.000 -0.447 0.000 0.822 132 A HN 0.234 nan 8.150 nan 0.000 0.443 133 E N 0.278 120.474 120.200 -0.007 0.000 2.077 133 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 133 E C 2.414 179.085 176.600 0.117 0.000 0.989 133 E CA 1.398 57.836 56.400 0.064 0.000 0.800 133 E CB -0.465 29.259 29.700 0.040 0.000 0.746 133 E HN 0.579 nan 8.360 nan 0.000 0.452 134 S N 1.195 116.952 115.700 0.095 0.000 2.351 134 S HA -0.147 4.323 4.470 -0.000 0.000 0.220 134 S C 2.187 176.881 174.600 0.156 0.000 1.035 134 S CA 1.095 59.384 58.200 0.148 0.000 1.031 134 S CB -0.326 63.024 63.200 0.250 0.000 0.928 134 S HN 0.228 nan 8.310 nan 0.000 0.433 135 I N 0.134 120.818 120.570 0.190 0.000 2.163 135 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 135 I C 2.324 178.494 176.117 0.089 0.000 1.085 135 I CA 1.743 63.122 61.300 0.131 0.000 1.347 135 I CB -0.614 37.479 38.000 0.156 0.000 1.044 135 I HN 0.295 nan 8.210 nan 0.000 0.408 136 Y N 2.081 122.402 120.300 0.035 0.000 2.081 136 Y HA -0.345 4.205 4.550 -0.000 0.000 0.280 136 Y C 2.706 178.610 175.900 0.006 0.000 1.163 136 Y CA 2.111 60.223 58.100 0.019 0.000 1.135 136 Y CB -0.337 38.132 38.460 0.015 0.000 0.970 136 Y HN -0.020 nan 8.280 nan 0.000 0.498 137 K N -0.004 120.409 120.400 0.021 0.000 2.009 137 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 137 K C 2.286 178.803 176.600 -0.139 0.000 1.049 137 K CA 1.550 57.800 56.287 -0.061 0.000 0.929 137 K CB -0.583 31.948 32.500 0.052 0.000 0.714 137 K HN 0.416 nan 8.250 nan 0.000 0.440 138 A N 0.591 123.361 122.820 -0.084 0.000 1.986 138 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 138 A C 2.192 179.691 177.584 -0.140 0.000 1.171 138 A CA 2.091 54.068 52.037 -0.100 0.000 0.640 138 A CB -0.647 18.302 19.000 -0.086 0.000 0.811 138 A HN 0.526 nan 8.150 nan 0.000 0.451 139 A N -0.598 122.110 122.820 -0.187 0.000 1.903 139 A HA 0.386 4.706 4.320 -0.000 0.000 0.213 139 A C 2.475 179.897 177.584 -0.269 0.000 1.185 139 A CA 1.440 53.355 52.037 -0.203 0.000 0.628 139 A CB -0.957 17.934 19.000 -0.183 0.000 0.830 139 A HN 0.994 nan 8.150 nan 0.000 0.446 140 A N 0.938 123.490 122.820 -0.446 0.000 1.940 140 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 140 A C 1.895 179.349 177.584 -0.218 0.000 1.176 140 A CA 2.116 53.898 52.037 -0.426 0.000 0.631 140 A CB -0.538 18.073 19.000 -0.648 0.000 0.814 140 A HN 0.726 nan 8.150 nan 0.000 0.446 141 E N -0.173 119.921 120.200 -0.176 0.000 2.158 141 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 141 E C 1.877 178.419 176.600 -0.097 0.000 0.982 141 E CA 1.282 57.617 56.400 -0.109 0.000 0.823 141 E CB -0.313 29.336 29.700 -0.085 0.000 0.766 141 E HN 0.427 nan 8.360 nan 0.000 0.468 142 R N 1.168 121.602 120.500 -0.111 0.000 2.152 142 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 142 R C 1.296 177.543 176.300 -0.089 0.000 1.117 142 R CA 1.475 57.519 56.100 -0.094 0.000 0.981 142 R CB -0.740 29.501 30.300 -0.098 0.000 0.870 142 R HN 0.404 nan 8.270 nan 0.000 0.451 143 G N -0.307 108.431 108.800 -0.103 0.000 2.171 143 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 143 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 143 G C -0.135 174.708 174.900 -0.096 0.000 1.039 143 G CA 0.220 45.265 45.100 -0.091 0.000 0.759 143 G HN 0.626 nan 8.290 nan 0.000 0.501 144 V N -2.864 116.985 119.914 -0.109 0.000 2.732 144 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 144 V C 0.431 176.456 176.094 -0.115 0.000 1.053 144 V CA -1.282 60.949 62.300 -0.115 0.000 0.957 144 V CB 1.967 33.729 31.823 -0.101 0.000 1.018 144 V HN 0.435 nan 8.190 nan 0.000 0.452 145 Q N 3.027 122.755 119.800 -0.121 0.000 2.281 145 Q HA 0.383 4.723 4.340 -0.000 0.000 0.267 145 Q C 0.225 176.220 176.000 -0.009 0.000 1.053 145 Q CA 0.464 56.216 55.803 -0.085 0.000 0.905 145 Q CB 0.306 29.059 28.738 0.025 0.000 1.195 145 Q HN 1.173 nan 8.270 nan 0.000 0.398 146 T N 1.620 116.141 114.554 -0.056 0.000 2.918 146 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 146 T C 0.079 174.780 174.700 0.002 0.000 1.001 146 T CA -0.733 61.361 62.100 -0.010 0.000 1.041 146 T CB 0.753 69.622 68.868 0.003 0.000 1.028 146 T HN 0.526 nan 8.240 nan 0.000 0.511 147 I N 1.231 121.765 120.570 -0.060 0.000 2.656 147 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 147 I C -1.278 174.749 176.117 -0.150 0.000 1.144 147 I CA -1.105 60.056 61.300 -0.231 0.000 1.038 147 I CB 2.263 39.766 38.000 -0.827 0.000 1.244 147 I HN 0.613 nan 8.210 nan 0.000 0.420 148 I N 3.325 123.855 120.570 -0.067 0.000 2.509 148 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 148 I C 0.581 176.806 176.117 0.181 0.000 1.020 148 I CA 0.151 61.535 61.300 0.141 0.000 1.088 148 I CB 2.248 40.358 38.000 0.184 0.000 1.267 148 I HN 0.530 nan 8.210 nan 0.000 0.430 149 S N 7.215 123.184 115.700 0.448 0.000 3.593 149 S HA 0.240 4.710 4.470 -0.000 0.000 0.224 149 S C 0.348 175.161 174.600 0.354 0.000 1.333 149 S CA -0.254 58.237 58.200 0.484 0.000 1.164 149 S CB -1.128 62.404 63.200 0.552 0.000 1.281 149 S HN 0.506 nan 8.310 nan 0.000 0.457 150 L N 3.044 124.380 121.223 0.188 0.000 2.583 150 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 150 L C 1.273 178.202 176.870 0.098 0.000 1.347 150 L CA -0.432 54.478 54.840 0.116 0.000 1.246 150 L CB 0.071 42.065 42.059 -0.108 0.000 1.496 150 L HN 0.455 nan 8.230 nan 0.000 0.413 151 Q N 0.128 120.022 119.800 0.157 0.000 2.364 151 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 151 Q C 2.210 178.265 176.000 0.091 0.000 0.977 151 Q CA 1.132 57.006 55.803 0.119 0.000 0.885 151 Q CB -0.350 28.479 28.738 0.151 0.000 0.941 151 Q HN 0.640 nan 8.270 nan 0.000 0.464 152 G N 1.843 110.689 108.800 0.077 0.000 2.547 152 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 152 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 152 G C 1.272 176.211 174.900 0.066 0.000 1.140 152 G CA 0.842 45.990 45.100 0.080 0.000 0.760 152 G HN 0.320 nan 8.290 nan 0.000 0.583 153 R N -0.105 120.372 120.500 -0.038 0.000 2.357 153 R HA 0.038 4.378 4.340 -0.000 0.000 0.202 153 R C 1.047 177.365 176.300 0.030 0.000 1.047 153 R CA 0.617 56.624 56.100 -0.155 0.000 1.034 153 R CB 0.072 30.044 30.300 -0.547 0.000 0.875 153 R HN 0.184 nan 8.270 nan 0.000 0.473 154 K N -0.540 119.914 120.400 0.091 0.000 2.477 154 K HA 0.123 4.443 4.320 -0.000 0.000 0.208 154 K C 0.134 176.824 176.600 0.150 0.000 1.117 154 K CA -0.016 56.350 56.287 0.132 0.000 1.039 154 K CB 1.189 33.767 32.500 0.131 0.000 0.937 154 K HN -0.133 nan 8.250 nan 0.000 0.570 155 S N 2.803 118.601 115.700 0.162 0.000 2.525 155 S HA 0.085 4.555 4.470 -0.000 0.000 0.285 155 S C -1.674 172.968 174.600 0.071 0.000 1.283 155 S CA -1.113 57.191 58.200 0.173 0.000 1.072 155 S CB 0.831 64.178 63.200 0.245 0.000 0.867 155 S HN -0.065 nan 8.310 nan 0.000 0.492 156 P HA -0.113 nan 4.420 nan 0.000 0.216 156 P C 0.528 177.749 177.300 -0.132 0.000 1.150 156 P CA 1.458 64.426 63.100 -0.221 0.000 0.843 156 P CB -0.040 31.338 31.700 -0.536 0.000 0.787 157 Y N -1.340 119.014 120.300 0.090 0.000 2.181 157 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 157 Y C 2.160 178.120 175.900 0.101 0.000 1.146 157 Y CA 0.380 58.562 58.100 0.136 0.000 1.164 157 Y CB -1.065 37.476 38.460 0.135 0.000 0.982 157 Y HN -0.126 nan 8.280 nan 0.000 0.515 158 I N -0.295 120.426 120.570 0.251 0.000 2.394 158 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 158 I C 2.050 178.265 176.117 0.164 0.000 1.136 158 I CA 1.314 62.732 61.300 0.196 0.000 1.425 158 I CB -0.624 37.501 38.000 0.208 0.000 1.079 158 I HN 0.201 nan 8.210 nan 0.000 0.425 159 L N -0.918 120.399 121.223 0.157 0.000 2.109 159 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 159 L C 2.684 179.600 176.870 0.076 0.000 1.086 159 L CA 0.753 55.697 54.840 0.174 0.000 0.760 159 L CB -0.552 41.605 42.059 0.164 0.000 0.910 159 L HN 0.101 nan 8.230 nan 0.000 0.437 160 R N 0.457 120.946 120.500 -0.019 0.000 2.070 160 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 160 R C 2.324 178.531 176.300 -0.155 0.000 1.137 160 R CA 1.666 57.676 56.100 -0.151 0.000 0.945 160 R CB -0.788 29.366 30.300 -0.244 0.000 0.845 160 R HN 0.348 nan 8.270 nan 0.000 0.430 161 A N 1.163 123.943 122.820 -0.067 0.000 1.948 161 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 161 A C 2.204 179.737 177.584 -0.084 0.000 1.177 161 A CA 1.920 53.909 52.037 -0.080 0.000 0.636 161 A CB -0.410 18.593 19.000 0.006 0.000 0.815 161 A HN 0.324 nan 8.150 nan 0.000 0.449 162 K N -0.332 120.052 120.400 -0.028 0.000 2.025 162 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 162 K C 1.974 178.617 176.600 0.072 0.000 1.049 162 K CA 1.502 57.767 56.287 -0.036 0.000 0.933 162 K CB -0.196 32.266 32.500 -0.063 0.000 0.714 162 K HN 0.623 nan 8.250 nan 0.000 0.438 163 E N 0.695 120.957 120.200 0.103 0.000 2.049 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 163 E C 2.142 178.693 176.600 -0.082 0.000 1.007 163 E CA 1.584 57.989 56.400 0.008 0.000 0.809 163 E CB -0.173 29.422 29.700 -0.175 0.000 0.749 163 E HN 0.290 nan 8.360 nan 0.000 0.450 164 L N 0.666 121.766 121.223 -0.205 0.000 1.970 164 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 164 L C 2.581 179.408 176.870 -0.072 0.000 1.071 164 L CA 1.216 55.899 54.840 -0.261 0.000 0.751 164 L CB -0.476 41.288 42.059 -0.490 0.000 0.889 164 L HN 0.178 nan 8.230 nan 0.000 0.432 165 I N -0.247 120.277 120.570 -0.078 0.000 2.208 165 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 165 I C 2.677 178.770 176.117 -0.041 0.000 1.097 165 I CA 1.681 62.951 61.300 -0.051 0.000 1.363 165 I CB -0.362 37.581 38.000 -0.093 0.000 1.051 165 I HN 0.370 nan 8.210 nan 0.000 0.413 166 S N -0.121 115.557 115.700 -0.035 0.000 2.522 166 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 166 S C 1.577 176.184 174.600 0.012 0.000 0.986 166 S CA 0.411 58.599 58.200 -0.020 0.000 0.929 166 S CB -0.232 62.978 63.200 0.017 0.000 0.769 166 S HN 0.528 nan 8.310 nan 0.000 0.529 167 Q N 0.594 120.409 119.800 0.025 0.000 2.222 167 Q HA 0.363 4.703 4.340 -0.000 0.000 0.206 167 Q C 0.981 177.018 176.000 0.061 0.000 0.877 167 Q CA 0.098 55.927 55.803 0.043 0.000 0.958 167 Q CB 0.265 29.034 28.738 0.050 0.000 1.075 167 Q HN 0.711 nan 8.270 nan 0.000 0.483 168 G N 0.627 109.453 108.800 0.044 0.000 2.179 168 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 168 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 168 G C 0.258 175.190 174.900 0.052 0.000 1.010 168 G CA 0.573 45.691 45.100 0.030 0.000 0.736 168 G HN 0.566 nan 8.290 nan 0.000 0.513 169 Y N 0.420 120.698 120.300 -0.036 0.000 2.293 169 Y HA 0.120 4.670 4.550 -0.000 0.000 0.291 169 Y C 2.525 178.424 175.900 -0.000 0.000 1.137 169 Y CA 1.953 60.038 58.100 -0.025 0.000 1.202 169 Y CB 0.141 38.564 38.460 -0.062 0.000 0.990 169 Y HN 0.583 nan 8.280 nan 0.000 0.537 170 I N -2.410 118.258 120.570 0.163 0.000 3.941 170 I HA 0.504 4.674 4.170 -0.000 0.000 0.335 170 I C 0.994 177.139 176.117 0.047 0.000 1.402 170 I CA 0.232 61.598 61.300 0.110 0.000 1.112 170 I CB -0.363 37.704 38.000 0.112 0.000 1.043 170 I HN 0.167 nan 8.210 nan 0.000 0.395 171 G N 1.818 110.631 108.800 0.021 0.000 2.601 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 171 G C -0.718 174.183 174.900 0.002 0.000 1.294 171 G CA 0.048 45.150 45.100 0.003 0.000 0.912 171 G HN 0.457 nan 8.290 nan 0.000 0.574 172 D N 0.045 120.443 120.400 -0.003 0.000 2.357 172 D HA 0.426 5.066 4.640 -0.000 0.000 0.242 172 D C 0.965 177.263 176.300 -0.003 0.000 1.153 172 D CA 0.134 54.128 54.000 -0.011 0.000 0.918 172 D CB 0.718 41.511 40.800 -0.011 0.000 1.181 172 D HN 0.496 nan 8.370 nan 0.000 0.435 173 I N 2.167 122.728 120.570 -0.016 0.000 2.395 173 I HA 0.012 4.182 4.170 -0.000 0.000 0.289 173 I C 1.744 177.867 176.117 0.011 0.000 1.023 173 I CA -0.262 61.035 61.300 -0.006 0.000 1.350 173 I CB 0.766 38.745 38.000 -0.035 0.000 1.409 173 I HN 0.307 nan 8.210 nan 0.000 0.507 174 N N 3.700 122.425 118.700 0.042 0.000 2.428 174 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 174 N C 0.153 175.700 175.510 0.062 0.000 1.028 174 N CA 0.717 53.795 53.050 0.048 0.000 0.877 174 N CB 0.647 39.167 38.487 0.055 0.000 1.064 174 N HN 0.757 nan 8.380 nan 0.000 0.434 175 S N -0.719 115.045 115.700 0.106 0.000 2.615 175 S HA 0.638 5.108 4.470 -0.000 0.000 0.269 175 S C -1.129 173.561 174.600 0.149 0.000 1.161 175 S CA -0.898 57.377 58.200 0.124 0.000 0.817 175 S CB 1.777 65.055 63.200 0.131 0.000 1.131 175 S HN 0.071 nan 8.310 nan 0.000 0.467 176 I N 0.726 121.373 120.570 0.129 0.000 2.692 176 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 176 I C -1.416 174.768 176.117 0.112 0.000 1.200 176 I CA -0.530 60.813 61.300 0.072 0.000 1.036 176 I CB 2.458 40.485 38.000 0.044 0.000 1.258 176 I HN 0.667 nan 8.210 nan 0.000 0.421 177 E N 5.696 125.942 120.200 0.078 0.000 2.238 177 E HA 0.726 5.076 4.350 -0.000 0.000 0.267 177 E C -1.193 175.443 176.600 0.060 0.000 0.887 177 E CA -0.456 56.002 56.400 0.096 0.000 0.769 177 E CB 2.977 32.741 29.700 0.106 0.000 1.187 177 E HN 0.362 nan 8.360 nan 0.000 0.416 178 I N 1.173 121.788 120.570 0.075 0.000 2.730 178 I HA 0.820 4.990 4.170 -0.000 0.000 0.298 178 I C -1.021 175.033 176.117 -0.105 0.000 1.089 178 I CA -1.134 60.177 61.300 0.017 0.000 1.041 178 I CB 2.104 40.173 38.000 0.116 0.000 1.235 178 I HN 0.566 nan 8.210 nan 0.000 0.423 179 A N 3.162 125.828 122.820 -0.257 0.000 2.488 179 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 179 A C -0.745 176.464 177.584 -0.624 0.000 1.045 179 A CA -0.375 51.406 52.037 -0.427 0.000 0.703 179 A CB 1.819 20.687 19.000 -0.219 0.000 1.271 179 A HN 0.892 nan 8.150 nan 0.000 0.400 180 G N 0.574 108.752 108.800 -1.036 0.000 2.725 180 G HA2 0.614 4.574 3.960 -0.000 0.000 0.288 180 G HA3 0.614 4.574 3.960 -0.000 0.000 0.288 180 G C -1.714 172.965 174.900 -0.370 0.000 1.399 180 G CA -0.568 44.070 45.100 -0.770 0.000 0.859 180 G HN 0.681 nan 8.290 nan 0.000 0.479 181 N N -0.720 117.854 118.700 -0.210 0.000 2.371 181 N HA 0.325 5.065 4.740 -0.000 0.000 0.291 181 N C 1.031 176.314 175.510 -0.378 0.000 1.053 181 N CA 0.091 53.006 53.050 -0.225 0.000 0.870 181 N CB 2.139 40.467 38.487 -0.265 0.000 1.503 181 N HN 0.608 nan 8.380 nan 0.000 0.485 182 G N 1.121 109.815 108.800 -0.176 0.000 2.484 182 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 182 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 182 G C 1.015 175.631 174.900 -0.474 0.000 1.130 182 G CA 1.056 46.068 45.100 -0.147 0.000 0.784 182 G HN 0.973 nan 8.290 nan 0.000 0.543 183 G N -0.505 107.971 108.800 -0.539 0.000 3.206 183 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 183 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 183 G C 1.161 175.731 174.900 -0.550 0.000 1.350 183 G CA 0.541 45.196 45.100 -0.742 0.000 0.836 183 G HN 0.580 nan 8.290 nan 0.000 0.548 184 W N 0.312 121.429 121.300 -0.305 0.000 3.114 184 W HA 0.565 5.225 4.660 -0.000 0.000 0.279 184 W C 1.064 177.412 176.519 -0.285 0.000 1.277 184 W CA -0.190 56.922 57.345 -0.388 0.000 1.630 184 W CB 0.148 29.213 29.460 -0.657 0.000 1.087 184 W HN 0.295 nan 8.180 nan 0.000 0.637 185 Y N 1.043 121.498 120.300 0.259 0.000 2.833 185 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 185 Y C 1.307 177.254 175.900 0.077 0.000 1.032 185 Y CA -0.776 57.448 58.100 0.207 0.000 1.450 185 Y CB -0.423 38.129 38.460 0.153 0.000 1.296 185 Y HN -0.133 nan 8.280 nan 0.000 0.535 186 G N -0.838 108.055 108.800 0.155 0.000 2.630 186 G HA2 0.036 3.996 3.960 -0.000 0.000 0.223 186 G HA3 0.036 3.996 3.960 -0.000 0.000 0.223 186 G C 0.004 174.890 174.900 -0.024 0.000 1.434 186 G CA -0.323 44.807 45.100 0.051 0.000 1.057 186 G HN 0.326 nan 8.290 nan 0.000 0.570 187 Y N 0.078 120.437 120.300 0.099 0.000 2.519 187 Y HA 0.217 4.766 4.550 -0.000 0.000 0.287 187 Y C 1.300 177.238 175.900 0.063 0.000 1.128 187 Y CA 0.583 58.729 58.100 0.077 0.000 1.282 187 Y CB 0.310 38.803 38.460 0.056 0.000 1.027 187 Y HN 0.268 nan 8.280 nan 0.000 0.551 188 E N 0.251 120.569 120.200 0.196 0.000 2.277 188 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 188 E C -0.744 175.910 176.600 0.089 0.000 0.901 188 E CA -1.070 55.403 56.400 0.122 0.000 0.782 188 E CB 2.377 32.146 29.700 0.114 0.000 1.228 188 E HN -0.062 nan 8.360 nan 0.000 0.424 189 R N 2.481 122.997 120.500 0.026 0.000 2.575 189 R HA 0.399 4.739 4.340 -0.000 0.000 0.293 189 R C -2.812 173.484 176.300 -0.007 0.000 0.983 189 R CA -2.155 53.932 56.100 -0.021 0.000 0.887 189 R CB 1.583 31.740 30.300 -0.237 0.000 1.184 189 R HN 0.251 nan 8.270 nan 0.000 0.445 190 P HA 0.015 nan 4.420 nan 0.000 0.275 190 P C 0.721 178.019 177.300 -0.003 0.000 1.227 190 P CA -0.388 62.727 63.100 0.024 0.000 0.781 190 P CB 0.950 32.678 31.700 0.046 0.000 0.906 191 V N 2.112 122.025 119.914 -0.001 0.000 2.594 191 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 191 V C 1.774 177.868 176.094 -0.000 0.000 1.069 191 V CA 1.552 63.848 62.300 -0.007 0.000 1.082 191 V CB -1.200 30.623 31.823 -0.001 0.000 0.680 191 V HN 0.529 nan 8.190 nan 0.000 0.469 192 K N 1.299 121.702 120.400 0.005 0.000 2.486 192 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 192 K C 0.904 177.508 176.600 0.006 0.000 1.033 192 K CA 0.384 56.675 56.287 0.006 0.000 1.004 192 K CB -0.094 32.409 32.500 0.004 0.000 0.798 192 K HN 0.669 nan 8.250 nan 0.000 0.495 193 S N 2.721 118.427 115.700 0.010 0.000 2.489 193 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 193 S C -2.554 172.099 174.600 0.089 0.000 1.230 193 S CA -1.611 56.603 58.200 0.022 0.000 1.053 193 S CB 0.927 64.160 63.200 0.055 0.000 0.955 193 S HN -0.059 nan 8.310 nan 0.000 0.488 194 P HA 0.098 nan 4.420 nan 0.000 0.264 194 P C 0.475 177.889 177.300 0.190 0.000 1.193 194 P CA -0.423 62.769 63.100 0.154 0.000 0.763 194 P CB 0.353 32.212 31.700 0.264 0.000 0.810 195 K N 2.351 122.882 120.400 0.219 0.000 2.555 195 K HA -0.149 4.171 4.320 -0.000 0.000 0.193 195 K C 1.230 177.992 176.600 0.269 0.000 1.032 195 K CA 0.962 57.403 56.287 0.257 0.000 1.004 195 K CB -0.748 31.840 32.500 0.147 0.000 0.804 195 K HN 0.520 nan 8.250 nan 0.000 0.496 196 Y N 0.374 120.744 120.300 0.117 0.000 2.475 196 Y HA 0.115 4.665 4.550 -0.000 0.000 0.289 196 Y C 1.688 177.597 175.900 0.016 0.000 1.121 196 Y CA -0.053 58.079 58.100 0.053 0.000 1.257 196 Y CB -0.249 38.215 38.460 0.007 0.000 1.026 196 Y HN 0.146 nan 8.280 nan 0.000 0.555 197 I N -1.938 118.214 120.570 -0.696 0.000 3.564 197 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 197 I C 0.177 176.053 176.117 -0.401 0.000 1.289 197 I CA 0.647 61.554 61.300 -0.655 0.000 1.325 197 I CB -0.427 37.036 38.000 -0.896 0.000 1.039 197 I HN 0.151 nan 8.210 nan 0.000 0.474 198 Y N 1.183 121.509 120.300 0.042 0.000 2.481 198 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 198 Y C 0.364 176.299 175.900 0.058 0.000 1.151 198 Y CA -0.551 57.629 58.100 0.133 0.000 1.238 198 Y CB 0.392 38.932 38.460 0.133 0.000 1.179 198 Y HN 0.203 nan 8.280 nan 0.000 0.524 199 E N 1.174 121.461 120.200 0.145 0.000 2.191 199 E HA 0.298 4.648 4.350 -0.000 0.000 0.274 199 E C -0.654 175.969 176.600 0.038 0.000 0.948 199 E CA -0.897 55.560 56.400 0.095 0.000 0.802 199 E CB 2.396 32.158 29.700 0.102 0.000 1.137 199 E HN 0.131 nan 8.360 nan 0.000 0.397 200 I N 1.248 121.826 120.570 0.013 0.000 2.892 200 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 200 I C 1.088 177.184 176.117 -0.035 0.000 1.205 200 I CA 1.356 62.639 61.300 -0.028 0.000 1.409 200 I CB 0.279 38.256 38.000 -0.039 0.000 1.367 200 I HN 0.857 nan 8.210 nan 0.000 0.597 201 G N 4.540 113.297 108.800 -0.071 0.000 2.176 201 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 201 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 201 G C 0.474 175.340 174.900 -0.058 0.000 0.979 201 G CA 0.603 45.657 45.100 -0.077 0.000 0.641 201 G HN 0.789 nan 8.290 nan 0.000 0.530 202 N N 0.465 119.147 118.700 -0.031 0.000 2.270 202 N HA 0.403 5.143 4.740 -0.000 0.000 0.198 202 N C 1.648 177.133 175.510 -0.042 0.000 1.117 202 N CA 0.543 53.592 53.050 -0.002 0.000 0.845 202 N CB 0.200 38.746 38.487 0.099 0.000 0.980 202 N HN 1.168 nan 8.380 nan 0.000 0.486 203 G N 0.576 109.325 108.800 -0.085 0.000 2.155 203 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 203 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 203 G C -0.217 174.598 174.900 -0.142 0.000 0.983 203 G CA 0.147 45.166 45.100 -0.134 0.000 0.676 203 G HN 0.221 nan 8.290 nan 0.000 0.528 204 V N 1.148 121.017 119.914 -0.075 0.000 2.623 204 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 204 V C -0.391 175.708 176.094 0.008 0.000 1.054 204 V CA 0.219 62.494 62.300 -0.042 0.000 0.882 204 V CB 2.139 33.935 31.823 -0.044 0.000 1.002 204 V HN 0.831 nan 8.190 nan 0.000 0.424 205 D N 3.156 123.595 120.400 0.066 0.000 2.808 205 D HA 0.142 4.782 4.640 -0.000 0.000 0.294 205 D C 0.345 176.698 176.300 0.089 0.000 1.278 205 D CA -0.803 53.201 54.000 0.007 0.000 0.756 205 D CB 0.910 41.666 40.800 -0.074 0.000 1.271 205 D HN 0.287 nan 8.370 nan 0.000 0.425 206 L N 0.514 121.701 121.223 -0.060 0.000 2.043 206 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 206 L C 1.483 178.358 176.870 0.009 0.000 1.075 206 L CA 1.886 56.761 54.840 0.058 0.000 0.752 206 L CB -0.511 41.528 42.059 -0.033 0.000 0.891 206 L HN 0.560 nan 8.230 nan 0.000 0.432 207 V N -1.153 118.751 119.914 -0.016 0.000 2.302 207 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 207 V C 2.400 178.583 176.094 0.148 0.000 1.036 207 V CA 2.012 64.285 62.300 -0.045 0.000 1.020 207 V CB -0.661 31.037 31.823 -0.208 0.000 0.657 207 V HN 0.527 nan 8.190 nan 0.000 0.453 208 T N -0.437 114.226 114.554 0.182 0.000 2.737 208 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 208 T C 1.839 176.684 174.700 0.243 0.000 1.038 208 T CA 2.107 64.317 62.100 0.183 0.000 1.144 208 T CB -0.284 68.611 68.868 0.044 0.000 0.866 208 T HN 0.522 nan 8.240 nan 0.000 0.434 209 T N 1.644 116.316 114.554 0.196 0.000 2.739 209 T HA -0.021 4.329 4.350 -0.000 0.000 0.246 209 T C 2.409 177.341 174.700 0.387 0.000 1.058 209 T CA 1.313 63.589 62.100 0.293 0.000 1.184 209 T CB -0.816 68.191 68.868 0.231 0.000 0.887 209 T HN 0.293 nan 8.240 nan 0.000 0.408 210 T N 2.264 117.019 114.554 0.334 0.000 2.674 210 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 210 T C 1.661 176.393 174.700 0.053 0.000 1.039 210 T CA 1.300 63.590 62.100 0.316 0.000 1.150 210 T CB -0.593 68.421 68.868 0.243 0.000 0.864 210 T HN 0.286 nan 8.240 nan 0.000 0.427 211 F N 2.122 121.826 119.950 -0.410 0.000 2.102 211 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 211 F C 2.368 177.967 175.800 -0.336 0.000 1.105 211 F CA 1.262 58.789 58.000 -0.788 0.000 1.239 211 F CB -1.013 37.459 39.000 -0.880 0.000 0.991 211 F HN 0.166 nan 8.300 nan 0.000 0.474 212 G N 0.114 108.784 108.800 -0.217 0.000 2.553 212 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 212 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 212 G C 1.684 176.278 174.900 -0.510 0.000 1.195 212 G CA 1.364 46.279 45.100 -0.309 0.000 0.779 212 G HN 0.468 nan 8.290 nan 0.000 0.577 213 H N 0.381 119.281 119.070 -0.283 0.000 2.251 213 H HA -0.100 4.456 4.556 -0.000 0.000 0.294 213 H C 3.018 178.225 175.328 -0.202 0.000 1.078 213 H CA 2.020 57.918 56.048 -0.250 0.000 1.246 213 H CB -0.877 28.875 29.762 -0.016 0.000 1.358 213 H HN 0.287 nan 8.280 nan 0.000 0.488 214 T N 1.320 115.883 114.554 0.014 0.000 2.652 214 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 214 T C 2.182 176.816 174.700 -0.110 0.000 1.039 214 T CA 1.363 63.482 62.100 0.032 0.000 1.153 214 T CB -0.483 68.534 68.868 0.249 0.000 0.863 214 T HN 0.091 nan 8.240 nan 0.000 0.428 215 I N 1.410 121.732 120.570 -0.414 0.000 2.454 215 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 215 I C 1.958 177.944 176.117 -0.218 0.000 1.156 215 I CA 1.044 62.080 61.300 -0.440 0.000 1.433 215 I CB -0.358 36.972 38.000 -1.116 0.000 1.082 215 I HN 0.181 nan 8.210 nan 0.000 0.432 216 D N 0.225 120.475 120.400 -0.251 0.000 2.103 216 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 216 D C 2.223 178.507 176.300 -0.026 0.000 0.978 216 D CA 1.724 55.635 54.000 -0.148 0.000 0.829 216 D CB -0.098 40.536 40.800 -0.278 0.000 0.981 216 D HN 0.428 nan 8.370 nan 0.000 0.464 217 I N -0.191 120.370 120.570 -0.014 0.000 2.208 217 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 217 I C 2.397 178.554 176.117 0.067 0.000 1.097 217 I CA 0.660 62.004 61.300 0.073 0.000 1.363 217 I CB -0.891 37.159 38.000 0.084 0.000 1.051 217 I HN 0.136 nan 8.210 nan 0.000 0.413 218 L N 1.405 122.640 121.223 0.020 0.000 1.955 218 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 218 L C 2.710 179.526 176.870 -0.089 0.000 1.072 218 L CA 2.011 56.844 54.840 -0.012 0.000 0.755 218 L CB -0.942 41.136 42.059 0.032 0.000 0.888 218 L HN 0.215 nan 8.230 nan 0.000 0.432 219 Q N -2.089 117.670 119.800 -0.069 0.000 2.197 219 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 219 Q C 2.096 177.929 176.000 -0.279 0.000 0.984 219 Q CA 2.280 57.977 55.803 -0.176 0.000 0.869 219 Q CB -0.374 28.379 28.738 0.025 0.000 0.906 219 Q HN 0.675 nan 8.270 nan 0.000 0.426 220 Y N -0.170 120.016 120.300 -0.190 0.000 2.286 220 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 220 Y C 1.905 177.650 175.900 -0.258 0.000 1.124 220 Y CA 1.106 59.114 58.100 -0.153 0.000 1.178 220 Y CB 0.098 38.530 38.460 -0.045 0.000 1.010 220 Y HN 0.019 nan 8.280 nan 0.000 0.536 221 M N -0.614 118.854 119.600 -0.221 0.000 2.099 221 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 221 M C 1.899 177.979 176.300 -0.366 0.000 1.067 221 M CA 2.294 57.432 55.300 -0.269 0.000 1.124 221 M CB -0.421 32.112 32.600 -0.111 0.000 1.353 221 M HN 0.395 nan 8.290 nan 0.000 0.410 222 T N -3.509 110.813 114.554 -0.385 0.000 3.129 222 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 222 T C 0.692 175.029 174.700 -0.605 0.000 1.117 222 T CA 0.413 62.272 62.100 -0.402 0.000 1.034 222 T CB -0.143 68.528 68.868 -0.329 0.000 0.968 222 T HN 0.317 nan 8.240 nan 0.000 0.526 223 S N 0.432 115.560 115.700 -0.954 0.000 3.706 223 S HA -0.120 4.350 4.470 -0.000 0.000 0.363 223 S C 0.051 173.649 174.600 -1.669 0.000 0.999 223 S CA 0.675 57.936 58.200 -1.565 0.000 1.143 223 S CB -1.944 60.806 63.200 -0.751 0.000 0.902 223 S HN 1.031 nan 8.310 nan 0.000 0.476 224 S N -0.398 114.367 115.700 -1.559 0.000 2.566 224 S HA 0.681 5.151 4.470 -0.000 0.000 0.273 224 S C -0.407 173.923 174.600 -0.449 0.000 1.157 224 S CA -0.757 57.005 58.200 -0.729 0.000 0.938 224 S CB 0.939 63.887 63.200 -0.420 0.000 1.087 224 S HN 0.299 nan 8.310 nan 0.000 0.474 225 Y N 2.288 122.679 120.300 0.152 0.000 2.230 225 Y HA 0.492 5.042 4.550 -0.000 0.000 0.354 225 Y C 0.596 176.500 175.900 0.008 0.000 1.343 225 Y CA -0.343 57.848 58.100 0.151 0.000 1.693 225 Y CB 0.440 39.013 38.460 0.189 0.000 1.553 225 Y HN 0.619 nan 8.280 nan 0.000 0.599 226 F N -0.943 119.184 119.950 0.295 0.000 2.375 226 F HA 0.249 4.776 4.527 -0.000 0.000 0.317 226 F C 1.148 177.051 175.800 0.172 0.000 1.124 226 F CA 0.390 58.518 58.000 0.214 0.000 1.050 226 F CB 1.489 40.643 39.000 0.255 0.000 1.314 226 F HN 0.449 nan 8.300 nan 0.000 0.511 227 S N -0.113 115.825 115.700 0.396 0.000 3.393 227 S HA 0.431 4.901 4.470 -0.000 0.000 0.209 227 S C 0.104 174.829 174.600 0.209 0.000 0.897 227 S CA -0.214 58.128 58.200 0.237 0.000 0.825 227 S CB 0.229 63.526 63.200 0.162 0.000 0.898 227 S HN 0.511 nan 8.310 nan 0.000 0.615 228 R N 1.222 121.838 120.500 0.193 0.000 2.711 228 R HA 0.699 5.039 4.340 -0.000 0.000 0.284 228 R C -0.543 175.813 176.300 0.093 0.000 0.968 228 R CA -0.556 55.616 56.100 0.119 0.000 0.924 228 R CB 1.918 32.262 30.300 0.072 0.000 1.162 228 R HN 0.608 nan 8.270 nan 0.000 0.465 229 I N -1.020 119.548 120.570 -0.002 0.000 2.994 229 I HA 0.570 4.740 4.170 -0.000 0.000 0.306 229 I C -1.682 174.328 176.117 -0.178 0.000 1.195 229 I CA -0.828 60.364 61.300 -0.179 0.000 1.001 229 I CB 2.880 40.772 38.000 -0.180 0.000 1.244 229 I HN 0.567 nan 8.210 nan 0.000 0.437 230 N N 3.327 121.845 118.700 -0.304 0.000 2.369 230 N HA 0.713 5.453 4.740 -0.000 0.000 0.287 230 N C -1.935 173.447 175.510 -0.213 0.000 1.067 230 N CA -0.122 52.814 53.050 -0.190 0.000 0.888 230 N CB 2.652 41.064 38.487 -0.124 0.000 1.616 230 N HN 1.023 nan 8.380 nan 0.000 0.482 231 A N 3.121 125.871 122.820 -0.117 0.000 2.423 231 A HA 0.846 5.166 4.320 -0.000 0.000 0.304 231 A C -0.823 176.726 177.584 -0.059 0.000 1.104 231 A CA -0.612 51.378 52.037 -0.078 0.000 0.757 231 A CB 1.361 20.320 19.000 -0.067 0.000 1.313 231 A HN 0.637 nan 8.150 nan 0.000 0.423 232 M N 1.731 121.326 119.600 -0.007 0.000 2.263 232 M HA 0.428 4.908 4.480 -0.000 0.000 0.295 232 M C -1.379 174.914 176.300 -0.012 0.000 1.028 232 M CA -0.618 54.650 55.300 -0.052 0.000 0.921 232 M CB 2.085 34.691 32.600 0.010 0.000 1.601 232 M HN 0.315 nan 8.290 nan 0.000 0.440 233 V N 3.632 123.432 119.914 -0.190 0.000 2.417 233 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 233 V C -0.879 175.117 176.094 -0.164 0.000 1.024 233 V CA -0.438 61.811 62.300 -0.085 0.000 0.861 233 V CB 1.336 33.065 31.823 -0.157 0.000 0.985 233 V HN 0.587 nan 8.190 nan 0.000 0.436 234 F N 2.724 122.684 119.950 0.016 0.000 2.492 234 F HA 0.541 5.068 4.527 -0.000 0.000 0.327 234 F C 0.530 176.343 175.800 0.022 0.000 1.079 234 F CA -0.855 57.160 58.000 0.026 0.000 0.967 234 F CB 1.635 40.661 39.000 0.042 0.000 1.169 234 F HN 0.417 nan 8.300 nan 0.000 0.472 235 N N 1.414 120.218 118.700 0.173 0.000 2.765 235 N HA 0.216 4.956 4.740 -0.000 0.000 0.277 235 N C -0.400 175.176 175.510 0.109 0.000 1.750 235 N CA -0.080 53.037 53.050 0.111 0.000 0.827 235 N CB -0.205 38.319 38.487 0.061 0.000 1.200 235 N HN 0.626 nan 8.380 nan 0.000 0.494 236 N N 0.019 118.798 118.700 0.131 0.000 2.422 236 N HA 0.165 4.905 4.740 -0.000 0.000 0.181 236 N C -0.483 175.055 175.510 0.047 0.000 1.080 236 N CA 0.457 53.569 53.050 0.102 0.000 0.893 236 N CB 0.621 39.175 38.487 0.111 0.000 0.973 236 N HN 0.320 nan 8.380 nan 0.000 0.456 237 I N 0.924 121.496 120.570 0.004 0.000 2.503 237 I HA 0.227 4.397 4.170 -0.000 0.000 0.277 237 I C -2.024 174.112 176.117 0.031 0.000 1.078 237 I CA -1.801 59.488 61.300 -0.018 0.000 1.184 237 I CB 1.763 39.673 38.000 -0.149 0.000 1.353 237 I HN -0.184 nan 8.210 nan 0.000 0.490 238 P HA 0.031 nan 4.420 nan 0.000 0.230 238 P C -0.227 177.100 177.300 0.045 0.000 1.168 238 P CA 0.797 63.925 63.100 0.048 0.000 0.793 238 P CB 0.403 32.130 31.700 0.044 0.000 0.851 239 E N 0.037 120.264 120.200 0.046 0.000 2.220 239 E HA 0.251 4.601 4.350 -0.000 0.000 0.256 239 E C -0.452 176.175 176.600 0.045 0.000 0.881 239 E CA -0.472 55.951 56.400 0.039 0.000 0.766 239 E CB 1.532 31.256 29.700 0.040 0.000 1.187 239 E HN 0.182 nan 8.360 nan 0.000 0.419 240 Q N 1.546 121.358 119.800 0.021 0.000 2.230 240 Q HA 0.226 4.566 4.340 -0.000 0.000 0.248 240 Q C -0.521 175.490 176.000 0.019 0.000 0.915 240 Q CA -0.451 55.366 55.803 0.024 0.000 0.900 240 Q CB 1.471 30.193 28.738 -0.028 0.000 1.229 240 Q HN 0.348 nan 8.270 nan 0.000 0.439 241 E N 1.841 122.071 120.200 0.050 0.000 2.130 241 E HA 0.186 4.536 4.350 -0.000 0.000 0.284 241 E C -1.048 175.564 176.600 0.020 0.000 1.018 241 E CA -0.209 56.215 56.400 0.040 0.000 0.817 241 E CB 0.507 30.245 29.700 0.063 0.000 1.078 241 E HN 0.412 nan 8.360 nan 0.000 0.396 242 L N 5.622 126.846 121.223 0.001 0.000 2.490 242 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 242 L C -0.101 176.775 176.870 0.009 0.000 1.201 242 L CA 0.046 54.881 54.840 -0.008 0.000 0.869 242 L CB -0.054 41.996 42.059 -0.014 0.000 1.123 242 L HN 0.564 nan 8.230 nan 0.000 0.484 243 I N -0.897 119.681 120.570 0.013 0.000 2.730 243 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 243 I C -0.409 175.719 176.117 0.020 0.000 1.089 243 I CA -0.959 60.353 61.300 0.021 0.000 1.041 243 I CB 1.620 39.640 38.000 0.034 0.000 1.235 243 I HN 0.462 nan 8.210 nan 0.000 0.423 244 D N 2.662 123.073 120.400 0.019 0.000 2.376 244 D HA 0.169 4.809 4.640 -0.000 0.000 0.281 244 D C 0.711 177.025 176.300 0.023 0.000 1.215 244 D CA 0.079 54.089 54.000 0.018 0.000 1.062 244 D CB 0.287 41.095 40.800 0.014 0.000 1.124 244 D HN 0.575 nan 8.370 nan 0.000 0.550 245 E N -0.529 119.683 120.200 0.021 0.000 2.046 245 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 245 E C 2.167 178.783 176.600 0.026 0.000 0.982 245 E CA 0.804 57.219 56.400 0.024 0.000 0.800 245 E CB -0.286 29.426 29.700 0.019 0.000 0.756 245 E HN 0.356 nan 8.360 nan 0.000 0.449 246 R N -0.614 119.899 120.500 0.021 0.000 2.127 246 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 246 R C 1.502 177.817 176.300 0.024 0.000 1.134 246 R CA 1.286 57.398 56.100 0.020 0.000 0.975 246 R CB -0.124 30.185 30.300 0.016 0.000 0.865 246 R HN 0.364 nan 8.270 nan 0.000 0.447 247 G N -1.101 107.715 108.800 0.027 0.000 2.159 247 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.170 247 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.170 247 G C -0.590 174.325 174.900 0.026 0.000 1.007 247 G CA -0.521 44.597 45.100 0.031 0.000 0.672 247 G HN 0.167 nan 8.290 nan 0.000 0.507 248 N N 0.525 119.238 118.700 0.021 0.000 2.515 248 N HA 0.503 5.243 4.740 -0.000 0.000 0.279 248 N C 0.408 175.929 175.510 0.018 0.000 1.164 248 N CA -0.174 52.886 53.050 0.017 0.000 0.982 248 N CB 0.653 39.148 38.487 0.013 0.000 1.170 248 N HN 0.335 nan 8.380 nan 0.000 0.474 249 R N 1.137 121.646 120.500 0.016 0.000 2.349 249 R HA 0.283 4.623 4.340 -0.000 0.000 0.299 249 R C 0.358 176.665 176.300 0.012 0.000 1.027 249 R CA -0.724 55.386 56.100 0.016 0.000 0.958 249 R CB 0.820 31.130 30.300 0.018 0.000 1.047 249 R HN 0.309 nan 8.270 nan 0.000 0.468 250 L N 1.970 123.200 121.223 0.011 0.000 2.627 250 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 250 L C 1.160 178.035 176.870 0.008 0.000 1.150 250 L CA 0.466 55.311 54.840 0.008 0.000 0.917 250 L CB -1.113 40.949 42.059 0.006 0.000 1.104 250 L HN 1.082 nan 8.230 nan 0.000 0.445 251 G N 1.133 109.939 108.800 0.010 0.000 2.338 251 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.296 251 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.296 251 G C 0.155 175.061 174.900 0.010 0.000 1.040 251 G CA 0.808 45.915 45.100 0.011 0.000 1.004 251 G HN 0.513 nan 8.290 nan 0.000 0.509 252 Q N -0.763 119.042 119.800 0.009 0.000 2.263 252 Q HA 0.606 4.946 4.340 -0.000 0.000 0.262 252 Q C -0.232 175.771 176.000 0.005 0.000 0.984 252 Q CA -0.769 55.038 55.803 0.007 0.000 0.813 252 Q CB 1.147 29.887 28.738 0.003 0.000 1.299 252 Q HN 0.421 nan 8.270 nan 0.000 0.428 253 R N 1.716 122.220 120.500 0.007 0.000 2.474 253 R HA 0.759 5.099 4.340 -0.000 0.000 0.295 253 R C -0.561 175.737 176.300 -0.003 0.000 0.980 253 R CA -0.834 55.270 56.100 0.007 0.000 0.934 253 R CB 1.795 32.107 30.300 0.020 0.000 1.101 253 R HN 0.573 nan 8.270 nan 0.000 0.469 254 V N -0.144 119.760 119.914 -0.017 0.000 2.823 254 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 254 V C -2.678 173.404 176.094 -0.020 0.000 1.072 254 V CA -3.063 59.221 62.300 -0.026 0.000 0.937 254 V CB 1.976 33.764 31.823 -0.058 0.000 1.013 254 V HN 0.571 nan 8.190 nan 0.000 0.430 255 P HA 0.359 nan 4.420 nan 0.000 0.275 255 P C -1.157 176.166 177.300 0.038 0.000 1.227 255 P CA -0.209 62.904 63.100 0.022 0.000 0.781 255 P CB 0.554 32.272 31.700 0.029 0.000 0.906 256 K N 1.192 121.630 120.400 0.063 0.000 2.376 256 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 256 K C 0.254 176.907 176.600 0.088 0.000 0.939 256 K CA -0.392 55.968 56.287 0.122 0.000 0.809 256 K CB 0.933 33.541 32.500 0.179 0.000 1.121 256 K HN 0.465 nan 8.250 nan 0.000 0.425 257 T N -0.360 114.243 114.554 0.081 0.000 3.092 257 T HA 0.170 4.520 4.350 -0.000 0.000 0.258 257 T C 0.210 174.924 174.700 0.025 0.000 1.031 257 T CA -0.310 61.817 62.100 0.045 0.000 0.925 257 T CB 0.283 69.172 68.868 0.034 0.000 1.036 257 T HN 0.186 nan 8.240 nan 0.000 0.544 258 V N 2.717 122.640 119.914 0.015 0.000 2.732 258 V HA 0.557 4.677 4.120 -0.000 0.000 0.310 258 V C -2.443 173.589 176.094 -0.103 0.000 1.053 258 V CA -2.630 59.632 62.300 -0.064 0.000 0.957 258 V CB 2.240 33.981 31.823 -0.137 0.000 1.018 258 V HN 0.171 nan 8.190 nan 0.000 0.452 259 P HA 0.209 nan 4.420 nan 0.000 0.269 259 P C -0.988 176.258 177.300 -0.090 0.000 1.215 259 P CA 0.093 63.169 63.100 -0.040 0.000 0.780 259 P CB 0.376 32.069 31.700 -0.011 0.000 0.898 260 D N -1.514 118.916 120.400 0.051 0.000 2.563 260 D HA 0.195 4.834 4.640 -0.000 0.000 0.237 260 D C -0.427 175.974 176.300 0.168 0.000 1.282 260 D CA -0.138 53.921 54.000 0.099 0.000 0.816 260 D CB -0.419 40.434 40.800 0.088 0.000 1.066 260 D HN 0.460 nan 8.370 nan 0.000 0.501 261 H N -1.055 118.061 119.070 0.078 0.000 3.114 261 H HA 0.436 4.992 4.556 -0.000 0.000 0.325 261 H C -2.388 173.023 175.328 0.138 0.000 1.206 261 H CA -0.998 55.086 56.048 0.060 0.000 1.316 261 H CB 1.305 30.999 29.762 -0.114 0.000 1.981 261 H HN 0.049 nan 8.280 nan 0.000 0.527 262 L N 4.789 126.012 121.223 -0.001 0.000 2.376 262 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 262 L C -1.981 174.999 176.870 0.184 0.000 0.987 262 L CA -0.696 54.191 54.840 0.079 0.000 0.828 262 L CB 1.274 43.223 42.059 -0.183 0.000 1.249 262 L HN 0.503 nan 8.230 nan 0.000 0.409 263 L N 6.051 127.449 121.223 0.292 0.000 2.262 263 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 263 L C -0.651 176.313 176.870 0.155 0.000 1.035 263 L CA 0.194 55.182 54.840 0.246 0.000 0.820 263 L CB 0.681 42.906 42.059 0.276 0.000 1.204 263 L HN 0.650 nan 8.230 nan 0.000 0.424 264 F N 3.462 123.408 119.950 -0.007 0.000 2.575 264 F HA 0.735 5.262 4.527 0.000 0.000 0.330 264 F C -0.516 175.302 175.800 0.030 0.000 1.056 264 F CA -0.357 57.598 58.000 -0.075 0.000 0.964 264 F CB 1.572 40.446 39.000 -0.211 0.000 1.258 264 F HN 0.518 nan 8.300 nan 0.000 0.484 265 Q N 2.976 122.101 119.800 -1.125 0.000 2.598 265 Q HA 0.520 4.860 4.340 -0.000 0.000 0.237 265 Q C -1.518 174.059 176.000 -0.705 0.000 0.914 265 Q CA -0.273 55.183 55.803 -0.578 0.000 1.065 265 Q CB 1.478 30.072 28.738 -0.241 0.000 1.586 265 Q HN 1.187 nan 8.270 nan 0.000 0.484 266 G N 0.768 109.382 108.800 -0.310 0.000 2.578 266 G HA2 0.673 4.633 3.960 -0.000 0.000 0.302 266 G HA3 0.673 4.633 3.960 -0.000 0.000 0.302 266 G C -1.357 173.700 174.900 0.263 0.000 1.243 266 G CA 0.076 45.147 45.100 -0.048 0.000 0.843 266 G HN 0.692 nan 8.290 nan 0.000 0.486 267 T N -1.154 113.640 114.554 0.400 0.000 2.991 267 T HA 0.624 4.974 4.350 -0.000 0.000 0.303 267 T C -0.279 174.492 174.700 0.118 0.000 1.015 267 T CA -0.578 61.654 62.100 0.221 0.000 1.007 267 T CB 1.155 70.100 68.868 0.128 0.000 1.034 267 T HN 0.555 nan 8.240 nan 0.000 0.446 268 L N 4.068 125.215 121.223 -0.126 0.000 2.499 268 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 268 L C 1.668 178.484 176.870 -0.090 0.000 1.195 268 L CA -0.740 53.935 54.840 -0.276 0.000 0.882 268 L CB 0.365 42.245 42.059 -0.298 0.000 1.133 268 L HN 0.647 nan 8.230 nan 0.000 0.483 269 L N 3.161 124.356 121.223 -0.047 0.000 2.042 269 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 269 L C 0.866 177.735 176.870 -0.002 0.000 1.076 269 L CA 1.580 56.436 54.840 0.027 0.000 0.749 269 L CB -0.463 41.649 42.059 0.089 0.000 0.893 269 L HN 0.620 nan 8.230 nan 0.000 0.432 270 N N -0.081 118.588 118.700 -0.052 0.000 2.399 270 N HA 0.397 5.137 4.740 -0.000 0.000 0.259 270 N C 0.739 176.215 175.510 -0.055 0.000 1.160 270 N CA 0.858 53.874 53.050 -0.056 0.000 0.946 270 N CB 0.423 38.850 38.487 -0.101 0.000 1.156 270 N HN 0.356 nan 8.380 nan 0.000 0.489 271 G N 2.995 111.779 108.800 -0.026 0.000 2.143 271 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.249 271 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.249 271 G C 0.313 175.207 174.900 -0.010 0.000 0.981 271 G CA 0.076 45.164 45.100 -0.020 0.000 0.665 271 G HN 0.930 nan 8.290 nan 0.000 0.528 272 N N -1.419 117.278 118.700 -0.004 0.000 2.699 272 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 272 N C 0.267 175.783 175.510 0.010 0.000 0.993 272 N CA 0.727 53.783 53.050 0.011 0.000 0.759 272 N CB -0.762 37.737 38.487 0.020 0.000 0.906 272 N HN 0.632 nan 8.380 nan 0.000 0.541 273 V N 1.983 121.891 119.914 -0.009 0.000 2.455 273 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 273 V C -1.728 174.383 176.094 0.030 0.000 1.045 273 V CA -0.893 61.406 62.300 -0.002 0.000 0.976 273 V CB 1.151 32.952 31.823 -0.036 0.000 0.993 273 V HN 0.216 nan 8.190 nan 0.000 0.475 274 P HA 0.213 nan 4.420 nan 0.000 0.271 274 P C -0.796 176.571 177.300 0.112 0.000 1.216 274 P CA 0.050 63.197 63.100 0.078 0.000 0.771 274 P CB 0.711 32.449 31.700 0.064 0.000 0.864 275 V N 2.419 122.435 119.914 0.170 0.000 2.577 275 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 275 V C -0.051 176.178 176.094 0.224 0.000 1.042 275 V CA -0.463 61.982 62.300 0.242 0.000 0.872 275 V CB 1.858 33.943 31.823 0.437 0.000 0.998 275 V HN 0.550 nan 8.190 nan 0.000 0.423 276 S N 4.198 120.017 115.700 0.199 0.000 2.472 276 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 276 S C -0.716 174.023 174.600 0.232 0.000 1.099 276 S CA -0.286 58.016 58.200 0.170 0.000 1.077 276 S CB 1.086 64.354 63.200 0.113 0.000 1.031 276 S HN 0.806 nan 8.310 nan 0.000 0.487 277 C N 2.759 122.224 119.300 0.275 0.000 2.626 277 C HA 0.861 5.321 4.460 -0.000 0.000 0.310 277 C C -0.247 174.885 174.990 0.236 0.000 1.191 277 C CA -0.610 58.605 59.018 0.329 0.000 1.517 277 C CB 1.511 29.631 27.740 0.635 0.000 2.102 277 C HN 0.856 nan 8.230 nan 0.000 0.479 278 S N 1.557 117.325 115.700 0.113 0.000 2.736 278 S HA 0.743 5.213 4.470 -0.000 0.000 0.285 278 S C -1.591 172.904 174.600 -0.175 0.000 1.163 278 S CA -0.269 57.969 58.200 0.065 0.000 1.025 278 S CB 0.313 63.558 63.200 0.075 0.000 1.030 278 S HN 0.484 nan 8.310 nan 0.000 0.486 279 F N 3.545 123.332 119.950 -0.272 0.000 2.402 279 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 279 F C 0.455 175.875 175.800 -0.633 0.000 1.123 279 F CA -0.657 57.154 58.000 -0.315 0.000 1.021 279 F CB 1.583 40.483 39.000 -0.167 0.000 1.160 279 F HN 0.402 nan 8.300 nan 0.000 0.451 280 K N 1.836 122.076 120.400 -0.267 0.000 2.249 280 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 280 K C 1.246 177.829 176.600 -0.028 0.000 1.033 280 K CA 0.066 56.259 56.287 -0.156 0.000 0.946 280 K CB 1.227 33.704 32.500 -0.038 0.000 1.005 280 K HN 0.836 nan 8.250 nan 0.000 0.469 281 G N 2.463 111.295 108.800 0.055 0.000 2.514 281 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 281 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 281 G C 0.631 175.596 174.900 0.108 0.000 1.198 281 G CA 1.190 46.377 45.100 0.145 0.000 0.780 281 G HN 0.815 nan 8.290 nan 0.000 0.565 282 G N -1.290 107.541 108.800 0.052 0.000 2.704 282 G HA2 0.397 4.357 3.960 -0.000 0.000 0.118 282 G HA3 0.397 4.357 3.960 -0.000 0.000 0.118 282 G C -0.871 174.051 174.900 0.036 0.000 1.197 282 G CA -0.511 44.590 45.100 0.002 0.000 1.152 282 G HN 0.326 nan 8.290 nan 0.000 0.571 283 K N 1.143 121.587 120.400 0.073 0.000 2.180 283 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 283 K C -2.303 174.408 176.600 0.185 0.000 1.014 283 K CA -1.101 55.244 56.287 0.097 0.000 0.913 283 K CB 0.687 33.245 32.500 0.096 0.000 1.008 283 K HN 0.108 nan 8.250 nan 0.000 0.490 284 P HA -0.042 nan 4.420 nan 0.000 0.271 284 P C -0.317 177.001 177.300 0.030 0.000 1.233 284 P CA -0.233 62.903 63.100 0.059 0.000 0.789 284 P CB 0.325 32.041 31.700 0.027 0.000 0.951 285 T N -1.493 113.058 114.554 -0.006 0.000 2.754 285 T HA 0.235 4.585 4.350 -0.000 0.000 0.286 285 T C 0.167 174.839 174.700 -0.045 0.000 0.997 285 T CA -0.784 61.297 62.100 -0.032 0.000 0.982 285 T CB 0.255 69.096 68.868 -0.046 0.000 1.027 285 T HN 0.160 nan 8.240 nan 0.000 0.529 286 K N 1.652 122.020 120.400 -0.054 0.000 2.379 286 K HA 0.135 4.455 4.320 -0.000 0.000 0.284 286 K C 1.038 177.564 176.600 -0.124 0.000 1.044 286 K CA -0.755 55.497 56.287 -0.059 0.000 0.974 286 K CB 0.703 33.182 32.500 -0.035 0.000 0.962 286 K HN 0.463 nan 8.250 nan 0.000 0.474 287 K N 2.052 122.320 120.400 -0.220 0.000 2.167 287 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 287 K C 0.886 177.095 176.600 -0.651 0.000 1.052 287 K CA 1.383 57.362 56.287 -0.513 0.000 0.956 287 K CB 0.136 32.148 32.500 -0.812 0.000 0.735 287 K HN 0.497 nan 8.250 nan 0.000 0.451 288 F N 0.603 120.542 119.950 -0.018 0.000 2.764 288 F HA 0.231 4.758 4.527 -0.000 0.000 0.310 288 F C -0.070 175.713 175.800 -0.029 0.000 1.124 288 F CA -0.445 57.542 58.000 -0.021 0.000 1.252 288 F CB 0.912 39.900 39.000 -0.020 0.000 1.010 288 F HN -0.311 nan 8.300 nan 0.000 0.518 289 T N -0.253 114.342 114.554 0.069 0.000 2.932 289 T HA 0.241 4.591 4.350 -0.000 0.000 0.318 289 T C -0.565 174.125 174.700 -0.017 0.000 1.265 289 T CA -1.143 60.974 62.100 0.027 0.000 1.036 289 T CB 2.274 71.156 68.868 0.023 0.000 1.209 289 T HN -0.279 nan 8.240 nan 0.000 0.484 290 K N 2.198 122.581 120.400 -0.029 0.000 2.440 290 K HA 0.159 4.479 4.320 -0.000 0.000 0.270 290 K C 1.009 177.574 176.600 -0.060 0.000 0.980 290 K CA -0.103 56.159 56.287 -0.041 0.000 0.953 290 K CB 0.389 32.866 32.500 -0.038 0.000 0.925 290 K HN 0.474 nan 8.250 nan 0.000 0.497 291 N N 0.480 119.138 118.700 -0.070 0.000 2.416 291 N HA -0.064 4.676 4.740 -0.000 0.000 0.177 291 N C 0.092 175.523 175.510 -0.132 0.000 1.036 291 N CA 0.333 53.324 53.050 -0.100 0.000 0.901 291 N CB 0.075 38.501 38.487 -0.101 0.000 0.976 291 N HN 0.274 nan 8.380 nan 0.000 0.444 292 L N 0.824 121.987 121.223 -0.100 0.000 2.356 292 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 292 L C -1.243 175.583 176.870 -0.074 0.000 0.996 292 L CA -0.607 54.171 54.840 -0.104 0.000 0.822 292 L CB 2.053 44.076 42.059 -0.059 0.000 1.256 292 L HN -0.322 nan 8.230 nan 0.000 0.413 293 V N 6.520 126.381 119.914 -0.088 0.000 2.711 293 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 293 V C -0.587 175.480 176.094 -0.045 0.000 1.097 293 V CA -0.375 61.890 62.300 -0.058 0.000 0.906 293 V CB 1.974 33.758 31.823 -0.064 0.000 1.015 293 V HN 0.621 nan 8.190 nan 0.000 0.427 294 I N 3.521 124.080 120.570 -0.018 0.000 2.420 294 I HA 0.398 4.568 4.170 -0.000 0.000 0.282 294 I C -0.902 175.189 176.117 -0.043 0.000 1.019 294 I CA -0.175 61.117 61.300 -0.012 0.000 1.130 294 I CB 1.588 39.597 38.000 0.015 0.000 1.262 294 I HN 0.509 nan 8.210 nan 0.000 0.454 295 D N 7.932 128.283 120.400 -0.082 0.000 2.485 295 D HA 0.405 5.045 4.640 -0.000 0.000 0.229 295 D C -0.323 175.716 176.300 -0.435 0.000 1.101 295 D CA -0.187 53.692 54.000 -0.201 0.000 0.906 295 D CB 0.703 41.442 40.800 -0.101 0.000 1.019 295 D HN 0.297 nan 8.370 nan 0.000 0.516 296 I N 4.130 124.475 120.570 -0.374 0.000 2.315 296 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 296 I C 0.147 176.022 176.117 -0.403 0.000 1.006 296 I CA -0.592 60.513 61.300 -0.325 0.000 1.265 296 I CB 0.872 38.795 38.000 -0.128 0.000 1.387 296 I HN 0.197 nan 8.210 nan 0.000 0.475 297 H N 5.148 124.233 119.070 0.025 0.000 2.511 297 H HA 0.515 5.071 4.556 -0.000 0.000 0.328 297 H C 0.183 175.523 175.328 0.019 0.000 1.044 297 H CA -0.500 55.563 56.048 0.025 0.000 1.212 297 H CB 1.826 31.599 29.762 0.019 0.000 1.428 297 H HN 0.766 nan 8.280 nan 0.000 0.483 298 G N 0.423 109.302 108.800 0.133 0.000 2.820 298 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 298 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 298 G C 0.976 175.915 174.900 0.064 0.000 1.323 298 G CA -0.174 44.972 45.100 0.077 0.000 1.055 298 G HN 0.527 nan 8.290 nan 0.000 0.520 299 T N -2.418 112.158 114.554 0.038 0.000 2.978 299 T HA 0.068 4.418 4.350 -0.000 0.000 0.262 299 T C 1.562 176.274 174.700 0.019 0.000 1.063 299 T CA 0.902 63.016 62.100 0.024 0.000 1.140 299 T CB -0.010 68.864 68.868 0.011 0.000 0.886 299 T HN 0.401 nan 8.240 nan 0.000 0.470 300 K N 0.847 121.258 120.400 0.018 0.000 2.358 300 K HA 0.506 4.826 4.320 -0.000 0.000 0.197 300 K C 0.793 177.412 176.600 0.031 0.000 1.025 300 K CA -0.035 56.256 56.287 0.007 0.000 1.104 300 K CB 0.994 33.480 32.500 -0.024 0.000 0.855 300 K HN 0.513 nan 8.250 nan 0.000 0.531 301 G N 0.396 109.235 108.800 0.065 0.000 2.328 301 G HA2 0.143 4.103 3.960 -0.000 0.000 0.295 301 G HA3 0.143 4.103 3.960 -0.000 0.000 0.295 301 G C -2.058 172.920 174.900 0.130 0.000 1.413 301 G CA -0.731 44.432 45.100 0.105 0.000 0.817 301 G HN -0.106 nan 8.290 nan 0.000 0.546 302 D N -1.039 119.454 120.400 0.156 0.000 2.449 302 D HA 0.844 5.484 4.640 -0.000 0.000 0.250 302 D C -0.545 175.849 176.300 0.156 0.000 1.050 302 D CA -0.237 53.856 54.000 0.154 0.000 1.024 302 D CB 2.102 43.014 40.800 0.187 0.000 1.218 302 D HN 0.484 nan 8.370 nan 0.000 0.566 303 L N 0.483 121.763 121.223 0.095 0.000 2.676 303 L HA 0.368 4.708 4.340 -0.000 0.000 0.262 303 L C -1.787 175.125 176.870 0.070 0.000 0.932 303 L CA -0.468 54.451 54.840 0.132 0.000 0.932 303 L CB 1.241 43.352 42.059 0.088 0.000 1.355 303 L HN 0.280 nan 8.230 nan 0.000 0.421 304 K N 5.396 125.886 120.400 0.151 0.000 2.468 304 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 304 K C -2.135 174.587 176.600 0.202 0.000 0.932 304 K CA -0.670 55.678 56.287 0.103 0.000 0.794 304 K CB 2.052 34.562 32.500 0.017 0.000 1.241 304 K HN 0.606 nan 8.250 nan 0.000 0.428 305 L N 3.171 124.463 121.223 0.115 0.000 2.341 305 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 305 L C -0.460 176.450 176.870 0.066 0.000 1.005 305 L CA -0.603 54.301 54.840 0.108 0.000 0.818 305 L CB 1.945 44.046 42.059 0.070 0.000 1.259 305 L HN 0.662 nan 8.230 nan 0.000 0.418 306 E N 1.260 121.503 120.200 0.072 0.000 2.288 306 E HA 0.744 5.094 4.350 -0.000 0.000 0.268 306 E C -0.588 176.000 176.600 -0.020 0.000 0.885 306 E CA -0.714 55.702 56.400 0.027 0.000 0.767 306 E CB 2.808 32.545 29.700 0.063 0.000 1.220 306 E HN 0.713 nan 8.360 nan 0.000 0.427 307 G N 0.672 109.458 108.800 -0.022 0.000 2.766 307 G HA2 0.349 4.309 3.960 -0.000 0.000 0.288 307 G HA3 0.349 4.309 3.960 -0.000 0.000 0.288 307 G C -0.840 174.049 174.900 -0.018 0.000 1.408 307 G CA -0.478 44.612 45.100 -0.017 0.000 0.852 307 G HN 0.462 nan 8.290 nan 0.000 0.487 308 D N -0.661 119.738 120.400 -0.002 0.000 2.469 308 D HA 0.314 4.954 4.640 -0.000 0.000 0.213 308 D C 1.903 178.197 176.300 -0.009 0.000 1.135 308 D CA 0.554 54.547 54.000 -0.012 0.000 0.834 308 D CB 1.201 42.000 40.800 -0.002 0.000 1.009 308 D HN 0.408 nan 8.370 nan 0.000 0.507 309 A N 0.283 123.112 122.820 0.015 0.000 1.878 309 A HA 0.471 4.791 4.320 -0.000 0.000 0.213 309 A C 2.137 179.667 177.584 -0.090 0.000 1.192 309 A CA 1.367 53.429 52.037 0.042 0.000 0.619 309 A CB -0.454 18.640 19.000 0.158 0.000 0.837 309 A HN 0.271 nan 8.150 nan 0.000 0.446 310 G N -2.517 106.209 108.800 -0.124 0.000 2.234 310 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.235 310 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.235 310 G C -0.022 174.686 174.900 -0.320 0.000 0.997 310 G CA 0.201 45.131 45.100 -0.284 0.000 0.623 310 G HN 0.439 nan 8.290 nan 0.000 0.514 311 F N 1.797 121.773 119.950 0.044 0.000 2.293 311 F HA 0.723 5.250 4.527 -0.000 0.000 0.370 311 F C 1.481 177.324 175.800 0.070 0.000 1.090 311 F CA -0.245 57.795 58.000 0.067 0.000 1.133 311 F CB 1.119 40.156 39.000 0.062 0.000 1.360 311 F HN 0.181 nan 8.300 nan 0.000 0.489 312 A N 2.657 125.612 122.820 0.224 0.000 1.908 312 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 312 A C 2.328 180.012 177.584 0.166 0.000 1.181 312 A CA 1.883 54.022 52.037 0.171 0.000 0.627 312 A CB -0.452 18.637 19.000 0.147 0.000 0.818 312 A HN 0.681 nan 8.150 nan 0.000 0.445 313 E N 0.770 121.032 120.200 0.103 0.000 2.160 313 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 313 E C 1.085 177.749 176.600 0.108 0.000 0.991 313 E CA 1.731 58.144 56.400 0.022 0.000 0.810 313 E CB -0.508 29.001 29.700 -0.318 0.000 0.742 313 E HN 0.881 nan 8.360 nan 0.000 0.466 314 I N -1.638 119.027 120.570 0.158 0.000 3.491 314 I HA 0.395 4.565 4.170 -0.000 0.000 0.332 314 I C -0.146 176.088 176.117 0.195 0.000 1.565 314 I CA -0.867 60.542 61.300 0.181 0.000 1.050 314 I CB 1.153 39.278 38.000 0.207 0.000 1.348 314 I HN -0.060 nan 8.210 nan 0.000 0.506 315 S N 1.145 116.976 115.700 0.218 0.000 2.532 315 S HA 0.538 5.008 4.470 -0.000 0.000 0.301 315 S C -0.509 174.245 174.600 0.257 0.000 1.083 315 S CA -0.619 57.705 58.200 0.206 0.000 1.025 315 S CB 1.187 64.492 63.200 0.175 0.000 1.056 315 S HN 0.413 nan 8.310 nan 0.000 0.494 316 N N 3.756 122.603 118.700 0.245 0.000 2.415 316 N HA 0.345 5.085 4.740 -0.000 0.000 0.246 316 N C -0.714 174.869 175.510 0.122 0.000 1.078 316 N CA -0.057 53.193 53.050 0.332 0.000 0.942 316 N CB -0.186 38.498 38.487 0.329 0.000 1.140 316 N HN 0.572 nan 8.380 nan 0.000 0.501 317 L N 1.671 122.771 121.223 -0.205 0.000 2.416 317 L HA 0.598 4.938 4.340 -0.000 0.000 0.263 317 L C -0.049 176.419 176.870 -0.670 0.000 1.065 317 L CA -1.234 53.324 54.840 -0.470 0.000 0.798 317 L CB 1.106 42.875 42.059 -0.483 0.000 1.267 317 L HN 0.084 nan 8.230 nan 0.000 0.467 318 V N 1.584 121.245 119.914 -0.421 0.000 2.555 318 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 318 V C -0.638 175.317 176.094 -0.231 0.000 1.038 318 V CA -0.563 61.511 62.300 -0.377 0.000 0.887 318 V CB 2.069 33.670 31.823 -0.371 0.000 0.991 318 V HN 0.419 nan 8.190 nan 0.000 0.434 319 L N 5.628 126.758 121.223 -0.154 0.000 2.319 319 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 319 L C -1.350 175.515 176.870 -0.008 0.000 1.005 319 L CA 0.018 54.915 54.840 0.095 0.000 0.828 319 L CB 0.988 43.272 42.059 0.374 0.000 1.227 319 L HN 0.536 nan 8.230 nan 0.000 0.415 320 Y N 5.313 125.695 120.300 0.136 0.000 2.342 320 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 320 Y C -0.761 175.251 175.900 0.186 0.000 1.067 320 Y CA -0.473 57.675 58.100 0.079 0.000 1.128 320 Y CB 1.319 39.798 38.460 0.031 0.000 1.200 320 Y HN 0.563 nan 8.280 nan 0.000 0.464 321 Y N -0.259 120.145 120.300 0.174 0.000 2.330 321 Y HA 0.624 5.174 4.550 -0.000 0.000 0.324 321 Y C -0.362 175.632 175.900 0.156 0.000 1.093 321 Y CA -1.433 56.750 58.100 0.139 0.000 1.103 321 Y CB 0.606 39.110 38.460 0.073 0.000 1.183 321 Y HN 0.555 nan 8.280 nan 0.000 0.433 348 E N 0.754 120.960 120.200 0.009 0.000 2.351 348 E HA 0.434 4.784 4.350 -0.000 0.000 0.255 348 E C -0.067 176.544 176.600 0.019 0.000 1.188 348 E CA -0.585 55.824 56.400 0.015 0.000 0.940 348 E CB 1.219 30.929 29.700 0.017 0.000 1.094 348 E HN 0.254 nan 8.360 nan 0.000 0.474 349 I N 1.859 122.446 120.570 0.027 0.000 2.538 349 I HA 0.064 4.234 4.170 -0.000 0.000 0.244 349 I C -1.376 174.759 176.117 0.029 0.000 1.500 349 I CA -0.060 61.257 61.300 0.027 0.000 1.019 349 I CB 0.088 38.108 38.000 0.034 0.000 1.507 349 I HN 0.638 nan 8.210 nan 0.000 0.476 350 M N 5.068 124.674 119.600 0.011 0.000 2.245 350 M HA 0.244 4.724 4.480 -0.000 0.000 0.330 350 M C -0.121 176.114 176.300 -0.109 0.000 1.098 350 M CA 0.797 56.084 55.300 -0.021 0.000 1.172 350 M CB 0.634 33.242 32.600 0.012 0.000 1.467 350 M HN 0.295 nan 8.290 nan 0.000 0.454 351 K N 1.069 121.302 120.400 -0.277 0.000 2.501 351 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 351 K C -1.711 174.634 176.600 -0.425 0.000 0.934 351 K CA -0.752 55.286 56.287 -0.415 0.000 0.797 351 K CB 2.659 34.718 32.500 -0.734 0.000 1.270 351 K HN 0.382 nan 8.250 nan 0.000 0.431 352 V N 2.409 122.171 119.914 -0.253 0.000 2.628 352 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 352 V C -1.326 174.732 176.094 -0.059 0.000 1.045 352 V CA -0.899 61.242 62.300 -0.265 0.000 0.905 352 V CB 1.389 33.022 31.823 -0.318 0.000 0.997 352 V HN 0.749 nan 8.190 nan 0.000 0.436 353 Y N 3.796 124.019 120.300 -0.128 0.000 2.346 353 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 353 Y C -0.806 175.201 175.900 0.178 0.000 0.985 353 Y CA -0.486 57.645 58.100 0.052 0.000 1.112 353 Y CB 1.273 39.827 38.460 0.158 0.000 1.170 353 Y HN 0.824 nan 8.280 nan 0.000 0.447 354 H N 7.119 125.914 119.070 -0.458 0.000 2.856 354 H HA 0.436 4.992 4.556 -0.000 0.000 0.355 354 H C -1.716 173.402 175.328 -0.350 0.000 1.079 354 H CA -0.917 54.947 56.048 -0.307 0.000 1.240 354 H CB 1.562 31.215 29.762 -0.182 0.000 1.701 354 H HN 0.796 nan 8.280 nan 0.000 0.527 355 L N 5.637 126.517 121.223 -0.570 0.000 2.295 355 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 355 L C 0.818 177.335 176.870 -0.588 0.000 1.079 355 L CA -0.230 54.306 54.840 -0.506 0.000 0.830 355 L CB 0.633 42.420 42.059 -0.453 0.000 1.200 355 L HN 0.360 nan 8.230 nan 0.000 0.438 356 R N 3.537 123.796 120.500 -0.402 0.000 2.491 356 R HA 0.050 4.390 4.340 -0.000 0.000 0.283 356 R C 0.151 176.390 176.300 -0.102 0.000 1.072 356 R CA 0.010 55.960 56.100 -0.250 0.000 1.048 356 R CB 0.143 30.391 30.300 -0.086 0.000 0.983 356 R HN 0.683 nan 8.270 nan 0.000 0.450 357 N N 2.011 120.691 118.700 -0.033 0.000 2.688 357 N HA -0.314 4.426 4.740 -0.000 0.000 0.258 357 N C -1.628 173.905 175.510 0.039 0.000 1.016 357 N CA 0.693 53.748 53.050 0.008 0.000 0.747 357 N CB -0.890 37.595 38.487 -0.002 0.000 0.895 357 N HN 0.450 nan 8.380 nan 0.000 0.543 358 Y N 1.084 121.341 120.300 -0.072 0.000 2.331 358 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 358 Y C -0.246 175.648 175.900 -0.010 0.000 0.992 358 Y CA -1.431 56.635 58.100 -0.056 0.000 1.121 358 Y CB 0.836 39.253 38.460 -0.073 0.000 1.184 358 Y HN 0.113 nan 8.280 nan 0.000 0.469 359 N N 4.846 123.192 118.700 -0.591 0.000 2.482 359 N HA 0.227 4.967 4.740 -0.000 0.000 0.242 359 N C 0.315 175.393 175.510 -0.720 0.000 1.100 359 N CA 0.530 53.291 53.050 -0.481 0.000 0.946 359 N CB 1.134 39.440 38.487 -0.301 0.000 1.227 359 N HN 0.882 nan 8.380 nan 0.000 0.508 360 A N 3.983 126.546 122.820 -0.427 0.000 2.016 360 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 360 A C 1.868 179.415 177.584 -0.060 0.000 1.162 360 A CA 0.630 52.558 52.037 -0.181 0.000 0.662 360 A CB -0.274 18.847 19.000 0.202 0.000 0.812 360 A HN 0.662 nan 8.150 nan 0.000 0.450 361 I N -0.383 120.144 120.570 -0.071 0.000 2.163 361 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 361 I C 2.272 178.350 176.117 -0.065 0.000 1.085 361 I CA 1.422 62.692 61.300 -0.049 0.000 1.347 361 I CB -0.428 37.500 38.000 -0.119 0.000 1.044 361 I HN 0.138 nan 8.210 nan 0.000 0.408 362 V N 0.301 120.143 119.914 -0.119 0.000 2.599 362 V HA 0.030 4.150 4.120 -0.000 0.000 0.245 362 V C 2.515 178.582 176.094 -0.044 0.000 1.046 362 V CA 1.532 63.779 62.300 -0.089 0.000 1.065 362 V CB -1.278 30.473 31.823 -0.119 0.000 0.703 362 V HN 0.516 nan 8.190 nan 0.000 0.464 363 G N 0.708 109.409 108.800 -0.166 0.000 2.459 363 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 363 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 363 G C 1.358 176.355 174.900 0.163 0.000 1.183 363 G CA 1.393 46.425 45.100 -0.115 0.000 0.776 363 G HN 0.611 nan 8.290 nan 0.000 0.552 364 N N 0.070 118.876 118.700 0.176 0.000 2.084 364 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 364 N C 2.139 177.767 175.510 0.197 0.000 1.030 364 N CA 0.682 53.864 53.050 0.220 0.000 0.849 364 N CB -0.071 38.539 38.487 0.206 0.000 1.012 364 N HN 0.119 nan 8.380 nan 0.000 0.423 365 I N 1.584 122.254 120.570 0.167 0.000 2.127 365 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 365 I C 2.416 178.676 176.117 0.238 0.000 1.075 365 I CA 1.557 62.956 61.300 0.166 0.000 1.334 365 I CB -1.378 36.663 38.000 0.069 0.000 1.040 365 I HN 0.391 nan 8.210 nan 0.000 0.405 366 H N 1.709 120.838 119.070 0.098 0.000 2.289 366 H HA -0.243 4.313 4.556 -0.000 0.000 0.294 366 H C 2.403 177.832 175.328 0.169 0.000 1.095 366 H CA 2.418 58.525 56.048 0.099 0.000 1.256 366 H CB 0.035 29.822 29.762 0.040 0.000 1.359 366 H HN 0.187 nan 8.280 nan 0.000 0.487 367 R N -0.157 120.550 120.500 0.344 0.000 2.081 367 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 367 R C 2.591 178.996 176.300 0.175 0.000 1.131 367 R CA 1.134 57.396 56.100 0.270 0.000 0.960 367 R CB -0.517 29.927 30.300 0.239 0.000 0.856 367 R HN 0.235 nan 8.270 nan 0.000 0.436 368 L N -0.484 120.828 121.223 0.150 0.000 2.012 368 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 368 L C 1.630 178.474 176.870 -0.043 0.000 1.073 368 L CA 1.816 56.685 54.840 0.048 0.000 0.748 368 L CB -0.671 41.414 42.059 0.044 0.000 0.891 368 L HN 0.168 nan 8.230 nan 0.000 0.431 369 Y N -0.375 119.882 120.300 -0.071 0.000 2.145 369 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 369 Y C 2.871 178.799 175.900 0.046 0.000 1.145 369 Y CA 2.088 60.098 58.100 -0.150 0.000 1.148 369 Y CB -0.565 37.700 38.460 -0.326 0.000 0.981 369 Y HN 0.335 nan 8.280 nan 0.000 0.507 370 Q N 0.403 120.310 119.800 0.179 0.000 2.197 370 Q HA -0.219 4.121 4.340 -0.000 0.000 0.207 370 Q C 2.262 178.375 176.000 0.188 0.000 0.984 370 Q CA 2.343 58.255 55.803 0.182 0.000 0.869 370 Q CB -0.378 28.450 28.738 0.150 0.000 0.906 370 Q HN 0.467 nan 8.270 nan 0.000 0.426 371 S N -1.192 114.601 115.700 0.155 0.000 2.436 371 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 371 S C 1.910 176.636 174.600 0.210 0.000 1.014 371 S CA 0.720 59.036 58.200 0.194 0.000 0.950 371 S CB -0.389 62.937 63.200 0.210 0.000 0.784 371 S HN 0.475 nan 8.310 nan 0.000 0.504 372 I N 1.966 122.529 120.570 -0.011 0.000 2.202 372 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 372 I C 3.028 179.163 176.117 0.031 0.000 1.091 372 I CA 1.385 62.567 61.300 -0.197 0.000 1.368 372 I CB -0.610 37.099 38.000 -0.484 0.000 1.058 372 I HN 0.459 nan 8.210 nan 0.000 0.410 373 S N 0.743 116.503 115.700 0.100 0.000 2.368 373 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 373 S C 1.734 176.280 174.600 -0.089 0.000 1.030 373 S CA 1.855 59.975 58.200 -0.133 0.000 0.999 373 S CB -0.320 62.904 63.200 0.040 0.000 0.844 373 S HN 0.357 nan 8.310 nan 0.000 0.459 374 D N 0.293 120.770 120.400 0.128 0.000 2.117 374 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 374 D C 1.526 177.937 176.300 0.186 0.000 0.987 374 D CA 1.037 55.143 54.000 0.176 0.000 0.829 374 D CB -0.520 40.401 40.800 0.202 0.000 0.961 374 D HN 0.565 nan 8.370 nan 0.000 0.460 375 F N 0.467 120.494 119.950 0.130 0.000 2.259 375 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 375 F C 2.211 178.091 175.800 0.134 0.000 1.088 375 F CA 1.221 59.340 58.000 0.198 0.000 1.358 375 F CB -0.123 39.144 39.000 0.445 0.000 1.040 375 F HN -0.030 nan 8.300 nan 0.000 0.505 376 H N 0.086 119.069 119.070 -0.144 0.000 2.300 376 H HA -0.076 4.480 4.556 -0.000 0.000 0.302 376 H C 0.803 175.945 175.328 -0.310 0.000 1.049 376 H CA 2.242 58.087 56.048 -0.337 0.000 1.254 376 H CB -0.729 28.660 29.762 -0.623 0.000 1.396 376 H HN 0.072 nan 8.280 nan 0.000 0.518 377 F N 1.590 121.590 119.950 0.084 0.000 2.665 377 F HA 0.076 4.603 4.527 -0.000 0.000 0.360 377 F C 0.764 176.545 175.800 -0.032 0.000 1.168 377 F CA -0.302 57.697 58.000 -0.001 0.000 1.366 377 F CB -1.941 37.091 39.000 0.053 0.000 1.592 377 F HN 0.192 nan 8.300 nan 0.000 0.610 378 N N 1.815 120.503 118.700 -0.020 0.000 2.998 378 N HA -0.207 4.533 4.740 -0.000 0.000 0.310 378 N C 0.109 175.651 175.510 0.054 0.000 1.111 378 N CA 0.616 53.645 53.050 -0.035 0.000 0.815 378 N CB 0.056 38.495 38.487 -0.080 0.000 0.986 378 N HN 0.377 nan 8.380 nan 0.000 0.616 388 Q N 2.135 122.121 119.800 0.310 0.000 3.836 388 Q HA -0.115 4.225 4.340 -0.000 0.000 0.390 388 Q C -0.287 175.804 176.000 0.152 0.000 1.040 388 Q CA 0.649 56.604 55.803 0.253 0.000 1.322 388 Q CB -0.244 28.548 28.738 0.090 0.000 1.002 388 Q HN 0.546 nan 8.270 nan 0.000 0.457 389 F N 1.238 121.218 119.950 0.049 0.000 2.399 389 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 389 F C 0.550 176.308 175.800 -0.071 0.000 1.084 389 F CA -0.846 57.127 58.000 -0.045 0.000 1.053 389 F CB 0.700 39.626 39.000 -0.124 0.000 1.209 389 F HN 0.149 nan 8.300 nan 0.000 0.502 390 V N 3.412 123.402 119.914 0.128 0.000 2.446 390 V HA 0.158 4.278 4.120 -0.000 0.000 0.244 390 V C 0.328 176.484 176.094 0.104 0.000 1.039 390 V CA 1.684 64.021 62.300 0.063 0.000 1.045 390 V CB -0.095 31.783 31.823 0.092 0.000 0.681 390 V HN 0.891 nan 8.190 nan 0.000 0.459 391 M N -1.677 118.055 119.600 0.220 0.000 2.578 391 M HA 0.401 4.881 4.480 -0.000 0.000 0.276 391 M C 0.241 176.622 176.300 0.135 0.000 1.245 391 M CA -0.461 54.937 55.300 0.162 0.000 0.871 391 M CB 1.707 34.325 32.600 0.030 0.000 1.722 391 M HN -0.060 nan 8.290 nan 0.000 0.473 392 Q N 1.230 121.061 119.800 0.052 0.000 2.163 392 Q HA 0.249 4.589 4.340 -0.000 0.000 0.198 392 Q C 1.071 177.011 176.000 -0.101 0.000 0.954 392 Q CA 1.720 57.462 55.803 -0.102 0.000 0.851 392 Q CB 0.041 28.731 28.738 -0.080 0.000 0.928 392 Q HN 1.136 nan 8.270 nan 0.000 0.459 393 G N 0.661 109.398 108.800 -0.106 0.000 2.651 393 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.315 393 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.315 393 G C 0.143 174.918 174.900 -0.208 0.000 1.258 393 G CA 0.592 45.515 45.100 -0.295 0.000 1.002 393 G HN 0.421 nan 8.290 nan 0.000 0.551 394 F N 2.660 122.574 119.950 -0.060 0.000 2.664 394 F HA 0.330 4.857 4.527 -0.000 0.000 0.303 394 F C 1.052 176.666 175.800 -0.310 0.000 1.092 394 F CA -0.610 57.261 58.000 -0.215 0.000 1.305 394 F CB -0.237 38.552 39.000 -0.352 0.000 1.054 394 F HN 0.098 nan 8.300 nan 0.000 0.565 395 D N 0.007 120.386 120.400 -0.034 0.000 2.423 395 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 395 D C 1.223 177.492 176.300 -0.053 0.000 1.142 395 D CA 0.320 54.271 54.000 -0.082 0.000 0.884 395 D CB 0.634 41.378 40.800 -0.092 0.000 1.199 395 D HN 0.040 nan 8.370 nan 0.000 0.438 396 F N 0.242 120.205 119.950 0.021 0.000 2.128 396 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 396 F C 1.314 177.147 175.800 0.055 0.000 1.100 396 F CA 0.639 58.676 58.000 0.063 0.000 1.260 396 F CB -0.000 39.003 39.000 0.006 0.000 1.009 396 F HN 0.217 nan 8.300 nan 0.000 0.476 397 E N 0.044 120.353 120.200 0.181 0.000 2.409 397 E HA 0.392 4.742 4.350 -0.000 0.000 0.257 397 E C 0.855 177.393 176.600 -0.104 0.000 1.150 397 E CA 0.583 57.015 56.400 0.054 0.000 0.942 397 E CB -0.204 29.500 29.700 0.007 0.000 0.979 397 E HN 0.336 nan 8.360 nan 0.000 0.447 398 G N -0.044 108.681 108.800 -0.126 0.000 2.525 398 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.248 398 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.248 398 G C -0.589 174.249 174.900 -0.104 0.000 1.238 398 G CA -0.017 44.837 45.100 -0.411 0.000 0.926 398 G HN 0.917 nan 8.290 nan 0.000 0.574 399 F N -3.236 116.708 119.950 -0.011 0.000 2.719 399 F HA 0.696 5.223 4.527 -0.000 0.000 0.309 399 F C -2.972 172.839 175.800 0.020 0.000 1.138 399 F CA -2.313 55.677 58.000 -0.016 0.000 0.943 399 F CB 0.878 39.829 39.000 -0.081 0.000 1.304 399 F HN 0.470 nan 8.300 nan 0.000 0.445 400 P HA 0.181 nan 4.420 nan 0.000 0.266 400 P C -0.038 177.332 177.300 0.117 0.000 1.215 400 P CA 0.169 63.300 63.100 0.051 0.000 0.763 400 P CB 0.885 32.561 31.700 -0.040 0.000 0.806 401 T N 0.409 115.019 114.554 0.093 0.000 2.888 401 T HA 0.310 4.659 4.350 -0.000 0.000 0.283 401 T C 1.299 176.054 174.700 0.092 0.000 1.013 401 T CA -0.657 61.485 62.100 0.070 0.000 0.938 401 T CB 0.206 69.078 68.868 0.006 0.000 1.298 401 T HN 0.121 nan 8.240 nan 0.000 0.580 402 L N -0.157 121.147 121.223 0.135 0.000 2.291 402 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 402 L C 2.664 179.654 176.870 0.199 0.000 1.120 402 L CA 0.837 55.806 54.840 0.216 0.000 0.799 402 L CB -0.483 41.738 42.059 0.271 0.000 0.925 402 L HN 0.684 nan 8.230 nan 0.000 0.446 403 M N 0.011 119.695 119.600 0.139 0.000 2.132 403 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 403 M C 1.701 177.932 176.300 -0.116 0.000 1.065 403 M CA 1.771 56.992 55.300 -0.131 0.000 1.122 403 M CB -0.449 32.102 32.600 -0.081 0.000 1.365 403 M HN 0.128 nan 8.290 nan 0.000 0.411 404 D N 0.090 120.470 120.400 -0.033 0.000 2.097 404 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 404 D C 1.903 178.183 176.300 -0.034 0.000 0.989 404 D CA 1.749 55.724 54.000 -0.041 0.000 0.827 404 D CB -0.245 40.538 40.800 -0.028 0.000 0.966 404 D HN 0.509 nan 8.370 nan 0.000 0.456 405 A N 1.199 124.045 122.820 0.044 0.000 1.940 405 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 405 A C 2.190 179.935 177.584 0.268 0.000 1.176 405 A CA 1.069 53.213 52.037 0.179 0.000 0.631 405 A CB -0.691 18.522 19.000 0.354 0.000 0.814 405 A HN 0.213 nan 8.150 nan 0.000 0.446 406 L N -0.016 121.290 121.223 0.138 0.000 1.994 406 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 406 L C 2.285 179.178 176.870 0.039 0.000 1.071 406 L CA 1.870 56.761 54.840 0.087 0.000 0.745 406 L CB -0.497 41.462 42.059 -0.166 0.000 0.892 406 L HN 0.443 nan 8.230 nan 0.000 0.431 407 I N -0.940 119.576 120.570 -0.090 0.000 2.151 407 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 407 I C 2.542 178.638 176.117 -0.035 0.000 1.080 407 I CA 1.493 62.710 61.300 -0.138 0.000 1.339 407 I CB -0.444 37.406 38.000 -0.250 0.000 1.039 407 I HN 0.320 nan 8.210 nan 0.000 0.409 408 L N 0.070 121.276 121.223 -0.028 0.000 2.079 408 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 408 L C 2.757 179.676 176.870 0.081 0.000 1.081 408 L CA 1.584 56.383 54.840 -0.067 0.000 0.752 408 L CB -0.611 41.233 42.059 -0.358 0.000 0.896 408 L HN 0.413 nan 8.230 nan 0.000 0.433 409 H N -0.124 119.069 119.070 0.205 0.000 2.389 409 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 409 H C 2.375 177.777 175.328 0.122 0.000 1.081 409 H CA 1.310 57.485 56.048 0.212 0.000 1.345 409 H CB 0.127 29.984 29.762 0.158 0.000 1.393 409 H HN 0.338 nan 8.280 nan 0.000 0.520 410 R N -0.003 120.608 120.500 0.185 0.000 2.096 410 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 410 R C 2.339 178.718 176.300 0.131 0.000 1.127 410 R CA 0.897 57.072 56.100 0.124 0.000 0.968 410 R CB -0.246 30.075 30.300 0.035 0.000 0.861 410 R HN 0.110 nan 8.270 nan 0.000 0.440 411 L N 0.967 122.258 121.223 0.113 0.000 2.056 411 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 411 L C 1.929 178.889 176.870 0.149 0.000 1.078 411 L CA 1.647 56.558 54.840 0.118 0.000 0.749 411 L CB -0.278 41.834 42.059 0.089 0.000 0.901 411 L HN 0.083 nan 8.230 nan 0.000 0.433 412 I N -0.197 120.481 120.570 0.180 0.000 2.226 412 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 412 I C 2.522 178.805 176.117 0.276 0.000 1.100 412 I CA 1.338 62.779 61.300 0.233 0.000 1.374 412 I CB -1.305 36.857 38.000 0.270 0.000 1.057 412 I HN 0.398 nan 8.210 nan 0.000 0.413 413 E N 1.326 121.672 120.200 0.243 0.000 2.110 413 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 413 E C 2.280 178.991 176.600 0.185 0.000 0.988 413 E CA 1.698 58.226 56.400 0.212 0.000 0.804 413 E CB -0.076 29.713 29.700 0.149 0.000 0.745 413 E HN 0.287 nan 8.360 nan 0.000 0.458 414 S N -0.695 115.096 115.700 0.153 0.000 2.368 414 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 414 S C 1.990 176.649 174.600 0.099 0.000 1.030 414 S CA 1.168 59.439 58.200 0.119 0.000 0.999 414 S CB -0.306 62.965 63.200 0.117 0.000 0.844 414 S HN 0.191 nan 8.310 nan 0.000 0.459 415 V N 0.329 120.297 119.914 0.089 0.000 2.343 415 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 415 V C 1.863 177.904 176.094 -0.088 0.000 1.051 415 V CA 1.679 63.969 62.300 -0.016 0.000 1.036 415 V CB -0.821 30.920 31.823 -0.136 0.000 0.654 415 V HN 0.496 nan 8.190 nan 0.000 0.451 416 Y N -0.080 120.222 120.300 0.003 0.000 2.184 416 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 416 Y C 2.668 178.560 175.900 -0.013 0.000 1.129 416 Y CA 1.610 59.702 58.100 -0.014 0.000 1.144 416 Y CB -0.163 38.292 38.460 -0.010 0.000 0.995 416 Y HN 0.013 nan 8.280 nan 0.000 0.513 417 K N -0.050 120.450 120.400 0.166 0.000 2.063 417 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 417 K C 2.467 179.096 176.600 0.048 0.000 1.048 417 K CA 1.545 57.885 56.287 0.089 0.000 0.928 417 K CB -0.424 32.122 32.500 0.077 0.000 0.713 417 K HN 0.243 nan 8.250 nan 0.000 0.442 418 S N 0.956 116.676 115.700 0.034 0.000 2.368 418 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 418 S C 1.741 176.329 174.600 -0.021 0.000 1.030 418 S CA 1.863 60.064 58.200 0.001 0.000 0.999 418 S CB -0.293 62.901 63.200 -0.011 0.000 0.844 418 S HN 0.440 nan 8.310 nan 0.000 0.459 419 N N 0.376 119.057 118.700 -0.031 0.000 2.120 419 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 419 N C 1.951 177.437 175.510 -0.040 0.000 1.024 419 N CA 1.770 54.785 53.050 -0.058 0.000 0.852 419 N CB -0.251 38.183 38.487 -0.087 0.000 1.003 419 N HN 0.307 nan 8.380 nan 0.000 0.424 420 M N -0.031 119.568 119.600 -0.002 0.000 2.067 420 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 420 M C 2.000 178.292 176.300 -0.013 0.000 1.069 420 M CA 1.462 56.760 55.300 -0.002 0.000 1.117 420 M CB -0.849 31.762 32.600 0.018 0.000 1.334 420 M HN 0.356 nan 8.290 nan 0.000 0.407 421 M N -0.911 118.685 119.600 -0.007 0.000 2.394 421 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 421 M C 1.083 177.373 176.300 -0.017 0.000 1.073 421 M CA 0.909 56.203 55.300 -0.009 0.000 1.111 421 M CB -0.579 32.020 32.600 -0.002 0.000 1.401 421 M HN 0.536 nan 8.290 nan 0.000 0.448 422 G N 2.619 111.404 108.800 -0.026 0.000 2.314 422 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.292 422 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.292 422 G C -0.043 174.842 174.900 -0.025 0.000 1.059 422 G CA 0.415 45.495 45.100 -0.033 0.000 0.982 422 G HN 0.643 nan 8.290 nan 0.000 0.505 423 S N -1.399 114.288 115.700 -0.021 0.000 2.541 423 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 423 S C -0.097 174.492 174.600 -0.019 0.000 1.133 423 S CA 0.163 58.352 58.200 -0.017 0.000 0.876 423 S CB 1.965 65.159 63.200 -0.009 0.000 1.105 423 S HN 0.787 nan 8.310 nan 0.000 0.470 424 T N 3.223 117.765 114.554 -0.021 0.000 2.946 424 T HA 0.312 4.662 4.350 -0.000 0.000 0.311 424 T C -0.258 174.440 174.700 -0.004 0.000 1.063 424 T CA 0.141 62.228 62.100 -0.023 0.000 1.139 424 T CB -0.292 68.564 68.868 -0.020 0.000 0.994 424 T HN 0.542 nan 8.240 nan 0.000 0.547 425 L N 3.326 124.552 121.223 0.004 0.000 2.356 425 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 425 L C 0.379 177.277 176.870 0.047 0.000 0.996 425 L CA -1.073 53.782 54.840 0.026 0.000 0.822 425 L CB 1.610 43.690 42.059 0.034 0.000 1.256 425 L HN 0.553 nan 8.230 nan 0.000 0.413 426 N N 2.089 120.820 118.700 0.052 0.000 2.497 426 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 426 N C -0.166 175.399 175.510 0.091 0.000 1.171 426 N CA 0.215 53.309 53.050 0.073 0.000 0.948 426 N CB 1.871 40.395 38.487 0.063 0.000 1.069 426 N HN 0.405 nan 8.380 nan 0.000 0.460 427 V N 2.399 122.386 119.914 0.122 0.000 3.337 427 V HA 0.005 4.125 4.120 -0.000 0.000 0.307 427 V C 1.409 177.593 176.094 0.150 0.000 1.505 427 V CA 0.091 62.476 62.300 0.141 0.000 1.072 427 V CB -0.022 31.897 31.823 0.159 0.000 0.929 427 V HN 0.705 nan 8.190 nan 0.000 0.455 428 S N 1.504 117.291 115.700 0.145 0.000 2.383 428 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 428 S C 1.576 176.241 174.600 0.109 0.000 1.030 428 S CA 1.805 60.090 58.200 0.142 0.000 1.002 428 S CB -0.213 63.075 63.200 0.146 0.000 0.829 428 S HN 0.669 nan 8.310 nan 0.000 0.467 429 N N 1.022 119.817 118.700 0.157 0.000 2.412 429 N HA 0.195 4.935 4.740 -0.000 0.000 0.184 429 N C 1.217 176.829 175.510 0.170 0.000 1.101 429 N CA 0.004 53.201 53.050 0.246 0.000 0.881 429 N CB -0.344 38.336 38.487 0.322 0.000 0.969 429 N HN 0.185 nan 8.380 nan 0.000 0.459 430 I N 1.371 122.007 120.570 0.110 0.000 2.227 430 I HA -0.298 3.872 4.170 -0.000 0.000 0.250 430 I C 1.870 177.792 176.117 -0.324 0.000 1.087 430 I CA 1.514 62.812 61.300 -0.003 0.000 1.352 430 I CB -1.167 36.834 38.000 0.003 0.000 1.043 430 I HN 0.157 nan 8.210 nan 0.000 0.425 431 S N -2.034 113.372 115.700 -0.489 0.000 2.575 431 S HA 0.054 4.524 4.470 -0.000 0.000 0.215 431 S C 1.012 175.255 174.600 -0.594 0.000 0.966 431 S CA -0.279 57.500 58.200 -0.703 0.000 0.911 431 S CB -0.268 62.278 63.200 -1.091 0.000 0.780 431 S HN 0.561 nan 8.310 nan 0.000 0.514 432 H N 0.437 119.380 119.070 -0.211 0.000 4.373 432 H HA 0.380 4.936 4.556 -0.000 0.000 0.135 432 H C -0.312 174.886 175.328 -0.218 0.000 1.480 432 H CA -0.663 55.307 56.048 -0.129 0.000 1.286 432 H CB -0.827 28.945 29.762 0.017 0.000 1.282 432 H HN 0.296 nan 8.280 nan 0.000 0.482 433 Y N 1.297 121.679 120.300 0.137 0.000 3.007 433 Y HA -0.231 4.319 4.550 -0.000 0.000 0.395 433 Y C -0.901 175.004 175.900 0.008 0.000 1.027 433 Y CA -0.379 57.751 58.100 0.051 0.000 1.513 433 Y CB -0.753 37.734 38.460 0.044 0.000 0.961 433 Y HN 0.223 nan 8.280 nan 0.000 0.549 434 S N 0.000 115.758 115.700 0.097 0.000 2.498 434 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 434 S CA 0.000 58.218 58.200 0.031 0.000 1.107 434 S CB 0.000 63.210 63.200 0.017 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517