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 3blp_1_X DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRARQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.976 175.900 0.127 0.000 1.272 2 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 2 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 3 S N 1.429 117.213 115.700 0.140 0.000 2.545 3 S HA 0.243 4.715 4.470 0.003 0.000 0.275 3 S C 1.271 175.642 174.600 -0.381 0.000 1.299 3 S CA 0.286 58.436 58.200 -0.084 0.000 1.048 3 S CB 1.340 64.535 63.200 -0.008 0.000 0.938 3 S HN 0.429 nan 8.310 nan 0.000 0.496 4 S N 2.694 117.926 115.700 -0.780 0.000 2.428 4 S HA -0.089 4.383 4.470 0.003 0.000 0.230 4 S C 0.702 175.116 174.600 -0.310 0.000 1.014 4 S CA 0.565 58.029 58.200 -1.226 0.000 0.957 4 S CB -0.377 62.103 63.200 -1.199 0.000 0.784 4 S HN 0.787 nan 8.310 nan 0.000 0.499 5 N N 1.517 120.156 118.700 -0.103 0.000 2.850 5 N HA -0.128 4.614 4.740 0.003 0.000 0.249 5 N C 0.003 175.624 175.510 0.186 0.000 1.060 5 N CA 1.335 54.451 53.050 0.110 0.000 0.825 5 N CB -2.498 36.064 38.487 0.125 0.000 1.132 5 N HN 0.879 nan 8.380 nan 0.000 0.564 6 T N -2.130 112.486 114.554 0.103 0.000 2.828 6 T HA 0.230 4.582 4.350 0.003 0.000 0.290 6 T C 0.566 175.308 174.700 0.071 0.000 1.019 6 T CA -0.515 61.658 62.100 0.121 0.000 1.031 6 T CB 1.895 70.844 68.868 0.135 0.000 1.001 6 T HN 0.238 nan 8.240 nan 0.000 0.531 7 Q N 1.026 120.849 119.800 0.039 0.000 2.349 7 Q HA 0.028 4.370 4.340 0.003 0.000 0.287 7 Q C -0.414 175.593 176.000 0.013 0.000 1.044 7 Q CA -0.363 55.446 55.803 0.009 0.000 0.918 7 Q CB 0.317 29.048 28.738 -0.011 0.000 1.242 7 Q HN 0.607 nan 8.270 nan 0.000 0.405 8 Q N 2.108 121.911 119.800 0.005 0.000 2.304 8 Q HA 0.192 4.534 4.340 0.003 0.000 0.315 8 Q C 0.904 176.897 176.000 -0.011 0.000 1.075 8 Q CA 1.262 57.065 55.803 -0.000 0.000 0.988 8 Q CB 0.140 28.877 28.738 -0.003 0.000 1.146 8 Q HN 0.940 nan 8.270 nan 0.000 0.383 9 G N 1.939 110.728 108.800 -0.018 0.000 2.143 9 G HA2 -0.320 3.642 3.960 0.003 0.000 0.249 9 G HA3 -0.320 3.642 3.960 0.003 0.000 0.249 9 G C -0.305 174.567 174.900 -0.047 0.000 0.981 9 G CA -0.051 45.026 45.100 -0.037 0.000 0.665 9 G HN 0.481 nan 8.290 nan 0.000 0.528 10 R N -0.309 120.174 120.500 -0.029 0.000 2.513 10 R HA 0.608 4.950 4.340 0.003 0.000 0.301 10 R C 0.842 177.126 176.300 -0.028 0.000 0.968 10 R CA 0.031 56.110 56.100 -0.034 0.000 0.872 10 R CB 1.416 31.718 30.300 0.004 0.000 1.177 10 R HN 0.299 nan 8.270 nan 0.000 0.444 11 T N -2.915 111.572 114.554 -0.111 0.000 3.058 11 T HA 0.250 4.602 4.350 0.003 0.000 0.278 11 T C 0.358 174.744 174.700 -0.524 0.000 0.974 11 T CA -0.228 61.740 62.100 -0.219 0.000 0.893 11 T CB 0.516 69.254 68.868 -0.217 0.000 1.138 11 T HN 0.268 nan 8.240 nan 0.000 0.529 12 S N 1.385 116.886 115.700 -0.333 0.000 2.599 12 S HA 0.811 5.283 4.470 0.003 0.000 0.287 12 S C -0.694 173.893 174.600 -0.022 0.000 1.105 12 S CA -1.056 56.933 58.200 -0.353 0.000 0.899 12 S CB 1.641 64.688 63.200 -0.255 0.000 1.100 12 S HN 0.567 nan 8.310 nan 0.000 0.482 13 I N -0.842 119.759 120.570 0.052 0.000 2.603 13 I HA 0.866 5.038 4.170 0.003 0.000 0.300 13 I C -0.757 175.468 176.117 0.180 0.000 1.017 13 I CA -1.073 60.336 61.300 0.182 0.000 1.098 13 I CB 1.641 39.732 38.000 0.152 0.000 1.279 13 I HN 0.383 nan 8.210 nan 0.000 0.437 14 V N 4.731 124.762 119.914 0.195 0.000 2.459 14 V HA 0.332 4.454 4.120 0.003 0.000 0.295 14 V C -0.615 175.540 176.094 0.102 0.000 1.029 14 V CA -0.351 62.024 62.300 0.125 0.000 0.874 14 V CB 1.465 33.272 31.823 -0.026 0.000 0.985 14 V HN 0.901 nan 8.190 nan 0.000 0.438 15 H N 7.044 126.121 119.070 0.012 0.000 2.846 15 H HA 0.351 4.909 4.556 0.003 0.000 0.278 15 H C -0.362 174.934 175.328 -0.053 0.000 1.117 15 H CA -0.734 55.333 56.048 0.033 0.000 1.406 15 H CB 0.763 30.572 29.762 0.079 0.000 1.445 15 H HN 0.613 nan 8.280 nan 0.000 0.469 16 L N 7.639 128.817 121.223 -0.075 0.000 2.399 16 L HA 0.056 4.398 4.340 0.003 0.000 0.257 16 L C -0.103 176.702 176.870 -0.109 0.000 1.236 16 L CA -0.486 54.019 54.840 -0.558 0.000 1.144 16 L CB -0.670 40.697 42.059 -1.154 0.000 1.379 16 L HN 0.533 nan 8.230 nan 0.000 0.414 17 F N 4.229 124.016 119.950 -0.272 0.000 2.571 17 F HA 0.040 4.569 4.527 0.003 0.000 0.384 17 F C 1.355 177.388 175.800 0.388 0.000 1.058 17 F CA 0.061 57.953 58.000 -0.180 0.000 1.200 17 F CB -0.029 38.728 39.000 -0.405 0.000 1.077 17 F HN 0.505 nan 8.300 nan 0.000 0.558 18 E N 2.420 122.674 120.200 0.090 0.000 3.916 18 E HA -0.299 4.053 4.350 0.003 0.000 0.331 18 E C -0.458 176.264 176.600 0.203 0.000 0.729 18 E CA 0.953 57.367 56.400 0.025 0.000 1.222 18 E CB -1.646 27.944 29.700 -0.184 0.000 1.633 18 E HN 0.633 nan 8.360 nan 0.000 0.437 19 W N 2.031 123.275 121.300 -0.093 0.000 2.170 19 W HA 0.130 4.791 4.660 0.003 0.000 0.342 19 W C 1.579 177.906 176.519 -0.320 0.000 1.294 19 W CA 0.149 57.305 57.345 -0.314 0.000 1.246 19 W CB 0.203 29.479 29.460 -0.307 0.000 1.156 19 W HN -0.088 nan 8.180 nan 0.000 0.572 20 R N 1.911 122.313 120.500 -0.163 0.000 2.641 20 R HA 0.039 4.381 4.340 0.003 0.000 0.269 20 R C 1.016 177.302 176.300 -0.023 0.000 1.074 20 R CA -0.334 55.597 56.100 -0.282 0.000 1.133 20 R CB 0.466 30.637 30.300 -0.216 0.000 1.029 20 R HN 0.703 nan 8.270 nan 0.000 0.488 21 W N 0.667 122.015 121.300 0.079 0.000 2.358 21 W HA -0.197 4.465 4.660 0.003 0.000 0.303 21 W C 1.977 178.507 176.519 0.019 0.000 1.208 21 W CA 0.013 57.391 57.345 0.056 0.000 1.274 21 W CB -0.337 29.169 29.460 0.078 0.000 1.138 21 W HN 0.427 nan 8.180 nan 0.000 0.515 22 V N 1.182 121.223 119.914 0.212 0.000 2.490 22 V HA -0.265 3.857 4.120 0.003 0.000 0.250 22 V C 1.734 177.875 176.094 0.078 0.000 1.061 22 V CA 2.347 64.715 62.300 0.112 0.000 1.064 22 V CB -0.499 31.361 31.823 0.062 0.000 0.670 22 V HN 0.058 nan 8.190 nan 0.000 0.461 23 D N -0.150 120.285 120.400 0.059 0.000 2.149 23 D HA -0.063 4.579 4.640 0.003 0.000 0.201 23 D C 2.063 178.492 176.300 0.214 0.000 0.972 23 D CA 1.590 55.619 54.000 0.048 0.000 0.835 23 D CB -0.098 40.607 40.800 -0.157 0.000 0.966 23 D HN 0.493 nan 8.370 nan 0.000 0.476 24 I N 1.347 122.076 120.570 0.265 0.000 2.179 24 I HA -0.248 3.924 4.170 0.003 0.000 0.242 24 I C 2.551 178.713 176.117 0.076 0.000 1.088 24 I CA 0.915 62.324 61.300 0.181 0.000 1.357 24 I CB -0.271 37.833 38.000 0.174 0.000 1.051 24 I HN -0.091 nan 8.210 nan 0.000 0.409 25 A N 1.287 124.148 122.820 0.067 0.000 1.873 25 A HA -0.219 4.103 4.320 0.003 0.000 0.218 25 A C 2.302 179.901 177.584 0.025 0.000 1.193 25 A CA 1.725 53.771 52.037 0.015 0.000 0.629 25 A CB -1.036 17.975 19.000 0.018 0.000 0.826 25 A HN 0.388 nan 8.150 nan 0.000 0.447 26 L N -1.174 120.079 121.223 0.049 0.000 2.046 26 L HA -0.211 4.131 4.340 0.003 0.000 0.208 26 L C 2.665 179.577 176.870 0.070 0.000 1.077 26 L CA 1.803 56.674 54.840 0.051 0.000 0.747 26 L CB -0.466 41.620 42.059 0.045 0.000 0.896 26 L HN 0.470 nan 8.230 nan 0.000 0.432 27 E N -0.377 119.882 120.200 0.099 0.000 2.110 27 E HA -0.198 4.154 4.350 0.003 0.000 0.193 27 E C 2.271 178.913 176.600 0.070 0.000 0.988 27 E CA 1.419 57.889 56.400 0.117 0.000 0.804 27 E CB -0.262 29.520 29.700 0.137 0.000 0.745 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 c N 0.618 119.226 118.600 0.013 0.000 2.393 28 c HA -0.165 4.407 4.570 0.003 0.000 0.276 28 c C 2.417 176.514 174.090 0.011 0.000 1.215 28 c CA 1.413 57.733 56.329 -0.015 0.000 1.743 28 c CB -0.944 41.532 42.510 -0.055 0.000 2.044 28 c HN 0.548 nan 8.230 nan 0.000 0.464 29 E N 0.075 120.287 120.200 0.020 0.000 2.072 29 E HA -0.152 4.200 4.350 0.003 0.000 0.190 29 E C 2.383 179.011 176.600 0.046 0.000 0.982 29 E CA 0.944 57.357 56.400 0.023 0.000 0.803 29 E CB -0.200 29.511 29.700 0.019 0.000 0.755 29 E HN 0.707 nan 8.360 nan 0.000 0.453 30 R N -0.990 119.558 120.500 0.079 0.000 2.246 30 R HA -0.003 4.339 4.340 0.003 0.000 0.199 30 R C 1.241 177.644 176.300 0.171 0.000 0.984 30 R CA 0.957 57.120 56.100 0.106 0.000 1.015 30 R CB 0.092 30.456 30.300 0.106 0.000 0.930 30 R HN 0.239 nan 8.270 nan 0.000 0.475 31 Y N 0.033 120.349 120.300 0.026 0.000 3.006 31 Y HA 0.268 4.820 4.550 0.003 0.000 0.236 31 Y C 1.661 177.586 175.900 0.042 0.000 1.088 31 Y CA -0.239 57.884 58.100 0.037 0.000 1.307 31 Y CB 0.244 38.726 38.460 0.036 0.000 1.445 31 Y HN -0.144 nan 8.280 nan 0.000 0.433 32 L N 0.578 121.844 121.223 0.072 0.000 2.056 32 L HA -0.099 4.243 4.340 0.003 0.000 0.207 32 L C 2.623 179.538 176.870 0.074 0.000 1.078 32 L CA 1.403 56.242 54.840 -0.002 0.000 0.749 32 L CB -0.863 41.152 42.059 -0.073 0.000 0.901 32 L HN 0.371 nan 8.230 nan 0.000 0.433 33 A N 0.903 123.738 122.820 0.025 0.000 1.845 33 A HA -0.091 4.231 4.320 0.003 0.000 0.215 33 A C 0.125 177.709 177.584 0.000 0.000 1.195 33 A CA 1.615 53.662 52.037 0.016 0.000 0.616 33 A CB -1.920 17.079 19.000 -0.002 0.000 0.832 33 A HN 0.305 nan 8.150 nan 0.000 0.443 34 P HA -0.104 nan 4.420 nan 0.000 0.220 34 P C 0.465 177.726 177.300 -0.066 0.000 1.148 34 P CA 1.177 64.252 63.100 -0.042 0.000 0.803 34 P CB -0.019 31.656 31.700 -0.041 0.000 0.782 35 K N -0.952 119.387 120.400 -0.102 0.000 2.404 35 K HA 0.299 4.620 4.320 0.003 0.000 0.194 35 K C 1.284 177.886 176.600 0.003 0.000 1.023 35 K CA 0.424 56.663 56.287 -0.079 0.000 1.094 35 K CB -0.905 31.469 32.500 -0.210 0.000 0.841 35 K HN 0.189 nan 8.250 nan 0.000 0.523 36 G N 0.778 109.597 108.800 0.032 0.000 2.160 36 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 36 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 36 G C -0.239 174.639 174.900 -0.037 0.000 1.022 36 G CA -0.371 44.716 45.100 -0.021 0.000 0.741 36 G HN 0.171 nan 8.290 nan 0.000 0.508 37 F N 0.287 120.215 119.950 -0.037 0.000 2.429 37 F HA 0.500 5.028 4.527 0.003 0.000 0.348 37 F C 1.830 177.635 175.800 0.008 0.000 1.109 37 F CA 0.910 58.908 58.000 -0.004 0.000 1.232 37 F CB 1.250 40.261 39.000 0.019 0.000 1.157 37 F HN 0.002 nan 8.300 nan 0.000 0.564 38 G N 1.115 110.021 108.800 0.177 0.000 2.408 38 G HA2 0.404 4.366 3.960 0.003 0.000 0.215 38 G HA3 0.404 4.366 3.960 0.003 0.000 0.215 38 G C 0.453 175.493 174.900 0.233 0.000 1.156 38 G CA 0.664 45.866 45.100 0.170 0.000 0.793 38 G HN 1.041 nan 8.290 nan 0.000 0.535 39 G N -2.130 106.840 108.800 0.284 0.000 2.349 39 G HA2 0.442 4.404 3.960 0.003 0.000 0.294 39 G HA3 0.442 4.404 3.960 0.003 0.000 0.294 39 G C -2.221 172.844 174.900 0.276 0.000 1.380 39 G CA -0.296 44.995 45.100 0.318 0.000 0.811 39 G HN 0.498 nan 8.290 nan 0.000 0.519 40 V N 0.583 120.643 119.914 0.245 0.000 2.577 40 V HA 0.517 4.639 4.120 0.003 0.000 0.303 40 V C 0.010 176.262 176.094 0.263 0.000 1.042 40 V CA -0.635 61.751 62.300 0.143 0.000 0.872 40 V CB 1.575 33.386 31.823 -0.021 0.000 0.998 40 V HN 0.866 nan 8.190 nan 0.000 0.423 41 Q N 3.568 123.528 119.800 0.266 0.000 2.295 41 Q HA 0.550 4.892 4.340 0.003 0.000 0.259 41 Q C -0.532 175.646 176.000 0.296 0.000 0.976 41 Q CA -0.382 55.582 55.803 0.269 0.000 0.923 41 Q CB 1.634 30.460 28.738 0.147 0.000 1.185 41 Q HN 0.802 nan 8.270 nan 0.000 0.410 42 V N 1.332 121.416 119.914 0.283 0.000 2.713 42 V HA 0.555 4.677 4.120 0.003 0.000 0.307 42 V C 0.097 176.463 176.094 0.454 0.000 1.052 42 V CA -0.858 61.689 62.300 0.412 0.000 0.967 42 V CB 1.695 33.758 31.823 0.399 0.000 1.019 42 V HN 0.777 nan 8.190 nan 0.000 0.459 43 S N 3.632 119.658 115.700 0.542 0.000 2.576 43 S HA 0.270 4.742 4.470 0.003 0.000 0.272 43 S C -2.315 172.511 174.600 0.376 0.000 1.352 43 S CA -0.171 58.286 58.200 0.429 0.000 1.021 43 S CB 0.051 63.434 63.200 0.306 0.000 0.887 43 S HN 0.854 nan 8.310 nan 0.000 0.542 44 P HA 0.061 nan 4.420 nan 0.000 0.261 44 P C -1.927 175.511 177.300 0.229 0.000 1.183 44 P CA -0.744 62.442 63.100 0.144 0.000 0.761 44 P CB 0.067 31.734 31.700 -0.055 0.000 0.785 45 P HA -0.029 nan 4.420 nan 0.000 0.255 45 P C -0.136 177.228 177.300 0.106 0.000 1.248 45 P CA 0.564 63.794 63.100 0.216 0.000 0.807 45 P CB 0.145 31.651 31.700 -0.324 0.000 1.150 46 N N 0.454 119.207 118.700 0.088 0.000 2.493 46 N HA 0.051 4.793 4.740 0.003 0.000 0.275 46 N C -0.209 175.273 175.510 -0.046 0.000 1.186 46 N CA -0.449 52.594 53.050 -0.012 0.000 0.978 46 N CB 1.350 39.744 38.487 -0.156 0.000 1.184 46 N HN -0.052 nan 8.380 nan 0.000 0.487 47 E N 0.123 120.276 120.200 -0.079 0.000 2.465 47 E HA -0.094 4.258 4.350 0.003 0.000 0.260 47 E C -0.637 175.877 176.600 -0.144 0.000 0.980 47 E CA 0.113 56.459 56.400 -0.091 0.000 0.927 47 E CB 0.212 29.859 29.700 -0.088 0.000 0.934 47 E HN 0.781 nan 8.360 nan 0.000 0.459 48 N N 0.746 119.368 118.700 -0.130 0.000 2.469 48 N HA 0.331 5.073 4.740 0.003 0.000 0.286 48 N C -1.358 174.046 175.510 -0.178 0.000 1.275 48 N CA -0.927 52.032 53.050 -0.152 0.000 0.790 48 N CB 1.202 39.625 38.487 -0.107 0.000 1.446 48 N HN 0.096 nan 8.380 nan 0.000 0.501 49 V N 0.136 119.936 119.914 -0.191 0.000 2.585 49 V HA 0.370 4.492 4.120 0.003 0.000 0.296 49 V C 0.590 176.641 176.094 -0.072 0.000 1.035 49 V CA -0.434 61.779 62.300 -0.144 0.000 1.084 49 V CB 0.149 31.942 31.823 -0.050 0.000 0.953 49 V HN 0.876 nan 8.190 nan 0.000 0.483 50 A N 7.226 130.034 122.820 -0.021 0.000 2.310 50 A HA 0.595 4.917 4.320 0.003 0.000 0.300 50 A C -0.217 177.327 177.584 -0.068 0.000 1.269 50 A CA -0.284 51.706 52.037 -0.079 0.000 0.909 50 A CB -0.322 18.692 19.000 0.023 0.000 1.144 50 A HN 0.777 nan 8.150 nan 0.000 0.540 51 I N 2.659 123.088 120.570 -0.236 0.000 2.321 51 I HA 0.236 4.408 4.170 0.003 0.000 0.291 51 I C 0.453 176.355 176.117 -0.357 0.000 0.998 51 I CA -0.262 60.929 61.300 -0.181 0.000 1.227 51 I CB 1.210 39.092 38.000 -0.197 0.000 1.368 51 I HN 0.833 nan 8.210 nan 0.000 0.466 52 H N 2.825 121.831 119.070 -0.108 0.000 2.654 52 H HA 0.175 4.733 4.556 0.003 0.000 0.264 52 H C 0.119 175.428 175.328 -0.032 0.000 0.954 52 H CA 0.138 56.141 56.048 -0.076 0.000 1.199 52 H CB 0.295 30.057 29.762 -0.001 0.000 1.446 52 H HN 0.381 nan 8.280 nan 0.000 0.516 53 N N 1.791 120.495 118.700 0.007 0.000 2.483 53 N HA 0.154 4.896 4.740 0.003 0.000 0.267 53 N C -2.579 172.847 175.510 -0.141 0.000 0.998 53 N CA -1.971 51.038 53.050 -0.069 0.000 0.918 53 N CB 1.403 39.877 38.487 -0.020 0.000 1.215 53 N HN -0.015 nan 8.380 nan 0.000 0.500 54 P HA 0.171 nan 4.420 nan 0.000 0.286 54 P C -0.549 176.521 177.300 -0.384 0.000 1.293 54 P CA -0.404 62.330 63.100 -0.611 0.000 0.770 54 P CB 0.576 31.376 31.700 -1.501 0.000 1.206 55 F N 1.902 121.621 119.950 -0.385 0.000 2.468 55 F HA 0.167 4.696 4.527 0.003 0.000 0.356 55 F C 0.636 176.413 175.800 -0.038 0.000 1.167 55 F CA -0.277 57.670 58.000 -0.089 0.000 1.135 55 F CB -0.287 38.752 39.000 0.065 0.000 1.197 55 F HN 0.190 nan 8.300 nan 0.000 0.569 56 R N 3.170 123.244 120.500 -0.709 0.000 3.205 56 R HA -0.148 4.194 4.340 0.003 0.000 0.249 56 R C -2.685 173.391 176.300 -0.373 0.000 0.937 56 R CA 0.221 55.925 56.100 -0.661 0.000 0.641 56 R CB -2.524 27.263 30.300 -0.854 0.000 1.114 56 R HN 0.404 nan 8.270 nan 0.000 0.451 57 P HA -0.047 nan 4.420 nan 0.000 0.272 57 P C 1.603 178.586 177.300 -0.529 0.000 1.223 57 P CA -0.438 62.334 63.100 -0.547 0.000 0.784 57 P CB 0.197 30.983 31.700 -1.523 0.000 0.923 58 W N 3.629 124.799 121.300 -0.218 0.000 2.331 58 W HA -0.142 4.520 4.660 0.004 0.000 0.291 58 W C 1.481 178.091 176.519 0.152 0.000 1.214 58 W CA 0.968 58.302 57.345 -0.018 0.000 1.228 58 W CB -1.780 27.807 29.460 0.213 0.000 1.135 58 W HN 0.483 nan 8.180 nan 0.000 0.537 59 W N 3.263 124.090 121.300 -0.788 0.000 3.077 59 W HA 0.063 4.725 4.660 0.003 0.000 0.245 59 W C 1.656 178.100 176.519 -0.125 0.000 1.316 59 W CA 0.767 57.755 57.345 -0.595 0.000 1.537 59 W CB -1.359 27.413 29.460 -1.147 0.000 1.131 59 W HN 0.206 nan 8.180 nan 0.000 0.695 60 E N 2.007 122.161 120.200 -0.076 0.000 2.204 60 E HA -0.197 4.155 4.350 0.003 0.000 0.195 60 E C 1.781 178.400 176.600 0.031 0.000 0.990 60 E CA 0.970 57.365 56.400 -0.008 0.000 0.821 60 E CB -0.590 28.987 29.700 -0.205 0.000 0.750 60 E HN 0.256 nan 8.360 nan 0.000 0.477 61 R N -0.468 120.035 120.500 0.005 0.000 2.339 61 R HA -0.038 4.304 4.340 0.003 0.000 0.199 61 R C 0.396 176.518 176.300 -0.298 0.000 1.018 61 R CA 0.701 56.715 56.100 -0.144 0.000 1.036 61 R CB -0.045 30.148 30.300 -0.179 0.000 0.899 61 R HN 0.339 nan 8.270 nan 0.000 0.473 62 Y N 0.049 120.476 120.300 0.212 0.000 2.607 62 Y HA 0.215 4.767 4.550 0.003 0.000 0.266 62 Y C 0.131 176.186 175.900 0.258 0.000 1.178 62 Y CA -0.142 58.117 58.100 0.265 0.000 1.226 62 Y CB 0.650 39.307 38.460 0.329 0.000 1.144 62 Y HN -0.102 nan 8.280 nan 0.000 0.528 63 Q N 1.226 121.148 119.800 0.203 0.000 2.798 63 Q HA 0.286 4.628 4.340 0.003 0.000 0.250 63 Q C -2.739 173.260 176.000 -0.003 0.000 1.006 63 Q CA -2.051 53.840 55.803 0.146 0.000 0.759 63 Q CB 1.310 30.127 28.738 0.133 0.000 1.201 63 Q HN 0.059 nan 8.270 nan 0.000 0.486 64 P HA -0.037 nan 4.420 nan 0.000 0.269 64 P C 0.183 177.332 177.300 -0.251 0.000 1.209 64 P CA 0.067 63.059 63.100 -0.180 0.000 0.776 64 P CB 1.252 32.816 31.700 -0.226 0.000 0.876 65 V N 0.646 120.385 119.914 -0.292 0.000 3.307 65 V HA 0.100 4.222 4.120 0.003 0.000 0.244 65 V C 0.850 176.836 176.094 -0.179 0.000 1.196 65 V CA 1.461 63.613 62.300 -0.247 0.000 1.132 65 V CB 0.409 31.949 31.823 -0.472 0.000 0.875 65 V HN 0.804 nan 8.190 nan 0.000 0.468 66 S N -2.218 113.277 115.700 -0.342 0.000 2.703 66 S HA 0.446 4.918 4.470 0.003 0.000 0.273 66 S C -0.756 173.458 174.600 -0.644 0.000 1.178 66 S CA -0.391 57.528 58.200 -0.468 0.000 0.838 66 S CB 0.867 63.950 63.200 -0.195 0.000 1.178 66 S HN -0.017 nan 8.310 nan 0.000 0.494 67 Y N 0.921 121.073 120.300 -0.246 0.000 2.524 67 Y HA 0.452 5.004 4.550 0.003 0.000 0.266 67 Y C 0.634 176.454 175.900 -0.134 0.000 1.180 67 Y CA -0.779 57.089 58.100 -0.387 0.000 1.244 67 Y CB -0.260 37.926 38.460 -0.456 0.000 1.125 67 Y HN 0.383 nan 8.280 nan 0.000 0.524 68 K N 1.210 121.621 120.400 0.018 0.000 2.382 68 K HA 0.161 4.483 4.320 0.003 0.000 0.275 68 K C -0.192 176.443 176.600 0.058 0.000 1.009 68 K CA 0.007 56.337 56.287 0.073 0.000 0.970 68 K CB 0.645 33.173 32.500 0.047 0.000 0.934 68 K HN 0.172 nan 8.250 nan 0.000 0.479 69 L N 3.746 125.016 121.223 0.078 0.000 2.399 69 L HA 0.168 4.510 4.340 0.003 0.000 0.257 69 L C -0.359 176.572 176.870 0.100 0.000 1.236 69 L CA -0.520 54.332 54.840 0.019 0.000 1.144 69 L CB -0.034 41.951 42.059 -0.123 0.000 1.379 69 L HN 0.609 nan 8.230 nan 0.000 0.414 70 c N 2.260 120.921 118.600 0.100 0.000 2.892 70 c HA 0.652 5.223 4.570 0.003 0.000 0.360 70 c C 0.271 174.400 174.090 0.066 0.000 1.054 70 c CA -0.124 56.267 56.329 0.103 0.000 1.326 70 c CB 0.636 43.189 42.510 0.072 0.000 1.806 70 c HN 0.847 nan 8.230 nan 0.000 0.490 71 T N 1.927 116.522 114.554 0.069 0.000 2.681 71 T HA 0.494 4.846 4.350 0.003 0.000 0.296 71 T C 0.903 175.554 174.700 -0.081 0.000 1.157 71 T CA -0.682 61.414 62.100 -0.007 0.000 1.025 71 T CB 1.085 69.962 68.868 0.015 0.000 1.441 71 T HN 0.530 nan 8.240 nan 0.000 0.504 72 R N 0.144 120.565 120.500 -0.132 0.000 2.241 72 R HA 0.018 4.360 4.340 0.003 0.000 0.224 72 R C 2.019 178.158 176.300 -0.270 0.000 1.101 72 R CA 1.094 57.093 56.100 -0.168 0.000 0.995 72 R CB -0.416 29.785 30.300 -0.164 0.000 0.870 72 R HN 0.571 nan 8.270 nan 0.000 0.463 73 S N -0.500 114.929 115.700 -0.451 0.000 2.496 73 S HA 0.128 4.600 4.470 0.003 0.000 0.224 73 S C 0.775 174.806 174.600 -0.949 0.000 0.996 73 S CA 0.644 58.295 58.200 -0.915 0.000 0.927 73 S CB 0.703 62.783 63.200 -1.867 0.000 0.774 73 S HN 0.645 nan 8.310 nan 0.000 0.524 74 G N 1.571 110.104 108.800 -0.446 0.000 2.369 74 G HA2 0.108 4.070 3.960 0.003 0.000 0.307 74 G HA3 0.108 4.070 3.960 0.003 0.000 0.307 74 G C -1.282 173.772 174.900 0.256 0.000 1.327 74 G CA -0.655 44.419 45.100 -0.044 0.000 0.963 74 G HN 0.320 nan 8.290 nan 0.000 0.590 75 N N -0.606 118.265 118.700 0.286 0.000 2.476 75 N HA 0.388 5.130 4.740 0.003 0.000 0.287 75 N C 1.110 176.810 175.510 0.316 0.000 1.262 75 N CA 0.156 53.359 53.050 0.256 0.000 0.980 75 N CB 0.854 39.440 38.487 0.164 0.000 1.163 75 N HN 0.813 nan 8.380 nan 0.000 0.592 76 E N -0.825 119.506 120.200 0.219 0.000 2.077 76 E HA -0.238 4.114 4.350 0.003 0.000 0.193 76 E C 0.391 177.122 176.600 0.218 0.000 0.989 76 E CA 1.380 57.902 56.400 0.203 0.000 0.800 76 E CB -0.111 29.694 29.700 0.175 0.000 0.746 76 E HN 0.530 nan 8.360 nan 0.000 0.452 77 D N 0.620 121.130 120.400 0.183 0.000 2.104 77 D HA -0.179 4.463 4.640 0.003 0.000 0.194 77 D C 1.791 178.185 176.300 0.157 0.000 0.994 77 D CA 1.313 55.404 54.000 0.151 0.000 0.830 77 D CB -0.199 40.676 40.800 0.123 0.000 0.959 77 D HN 0.378 nan 8.370 nan 0.000 0.452 78 E N -0.444 119.885 120.200 0.214 0.000 2.106 78 E HA -0.134 4.218 4.350 0.003 0.000 0.192 78 E C 1.929 178.652 176.600 0.204 0.000 0.984 78 E CA 0.276 56.821 56.400 0.243 0.000 0.806 78 E CB -0.180 29.723 29.700 0.338 0.000 0.750 78 E HN 0.225 nan 8.360 nan 0.000 0.458 79 F N 1.960 121.921 119.950 0.018 0.000 2.102 79 F HA -0.175 4.355 4.527 0.004 0.000 0.298 79 F C 2.242 177.895 175.800 -0.246 0.000 1.105 79 F CA 1.573 59.324 58.000 -0.414 0.000 1.239 79 F CB 0.053 38.741 39.000 -0.521 0.000 0.991 79 F HN -0.209 nan 8.300 nan 0.000 0.474 80 R N 0.168 120.670 120.500 0.004 0.000 2.091 80 R HA -0.232 4.110 4.340 0.003 0.000 0.238 80 R C 2.310 178.559 176.300 -0.085 0.000 1.136 80 R CA 1.547 57.629 56.100 -0.031 0.000 0.959 80 R CB -0.943 29.415 30.300 0.096 0.000 0.856 80 R HN 0.439 nan 8.270 nan 0.000 0.437 81 N N 0.965 119.643 118.700 -0.037 0.000 2.104 81 N HA -0.219 4.523 4.740 0.003 0.000 0.190 81 N C 1.835 177.290 175.510 -0.092 0.000 1.024 81 N CA 1.459 54.495 53.050 -0.022 0.000 0.853 81 N CB 0.001 38.505 38.487 0.029 0.000 1.008 81 N HN 0.236 nan 8.380 nan 0.000 0.424 82 M N 0.721 120.219 119.600 -0.170 0.000 2.099 82 M HA -0.128 4.354 4.480 0.003 0.000 0.262 82 M C 1.941 178.036 176.300 -0.341 0.000 1.067 82 M CA 1.336 56.501 55.300 -0.225 0.000 1.124 82 M CB -0.052 32.391 32.600 -0.263 0.000 1.353 82 M HN -0.034 nan 8.290 nan 0.000 0.410 83 V N 0.462 120.073 119.914 -0.504 0.000 2.295 83 V HA -0.252 3.870 4.120 0.003 0.000 0.246 83 V C 2.337 178.165 176.094 -0.442 0.000 1.049 83 V CA 2.324 64.311 62.300 -0.523 0.000 1.024 83 V CB -1.286 30.196 31.823 -0.569 0.000 0.648 83 V HN 0.573 nan 8.190 nan 0.000 0.447 84 T N -0.217 114.191 114.554 -0.243 0.000 2.684 84 T HA -0.232 4.120 4.350 0.003 0.000 0.267 84 T C 2.090 176.723 174.700 -0.111 0.000 1.036 84 T CA 1.818 63.873 62.100 -0.076 0.000 1.148 84 T CB -0.255 68.689 68.868 0.127 0.000 0.863 84 T HN 0.420 nan 8.240 nan 0.000 0.436 85 R N -0.073 120.364 120.500 -0.105 0.000 2.092 85 R HA -0.021 4.321 4.340 0.003 0.000 0.231 85 R C 2.808 179.027 176.300 -0.135 0.000 1.119 85 R CA 1.295 57.348 56.100 -0.078 0.000 0.970 85 R CB -0.682 29.587 30.300 -0.051 0.000 0.864 85 R HN 0.387 nan 8.270 nan 0.000 0.440 86 c N 0.678 119.151 118.600 -0.212 0.000 2.462 86 c HA -0.020 4.552 4.570 0.003 0.000 0.278 86 c C 2.301 176.201 174.090 -0.317 0.000 1.253 86 c CA 0.451 56.642 56.329 -0.231 0.000 1.713 86 c CB -0.936 41.423 42.510 -0.251 0.000 2.049 86 c HN 0.513 nan 8.230 nan 0.000 0.477 87 N N 1.602 119.971 118.700 -0.552 0.000 2.166 87 N HA -0.100 4.642 4.740 0.003 0.000 0.186 87 N C 1.291 176.490 175.510 -0.517 0.000 1.019 87 N CA 1.110 53.654 53.050 -0.844 0.000 0.856 87 N CB -0.664 36.610 38.487 -2.022 0.000 0.993 87 N HN 0.515 nan 8.380 nan 0.000 0.426 88 N N 0.417 118.968 118.700 -0.248 0.000 2.443 88 N HA -0.085 4.657 4.740 0.003 0.000 0.184 88 N C 1.405 176.902 175.510 -0.023 0.000 1.037 88 N CA 0.553 53.614 53.050 0.019 0.000 0.896 88 N CB 0.068 38.611 38.487 0.093 0.000 0.959 88 N HN 0.275 nan 8.380 nan 0.000 0.442 89 V N -4.525 115.342 119.914 -0.078 0.000 3.483 89 V HA 0.540 4.662 4.120 0.003 0.000 0.301 89 V C 1.051 177.104 176.094 -0.067 0.000 1.389 89 V CA 0.179 62.447 62.300 -0.053 0.000 1.101 89 V CB -0.069 31.731 31.823 -0.038 0.000 0.971 89 V HN 0.155 nan 8.190 nan 0.000 0.434 90 G N 0.246 108.977 108.800 -0.115 0.000 2.149 90 G HA2 -0.169 3.793 3.960 0.003 0.000 0.235 90 G HA3 -0.169 3.793 3.960 0.003 0.000 0.235 90 G C -0.146 174.700 174.900 -0.089 0.000 1.018 90 G CA 0.078 45.113 45.100 -0.108 0.000 0.728 90 G HN 0.963 nan 8.290 nan 0.000 0.508 91 V N 1.503 121.344 119.914 -0.122 0.000 2.409 91 V HA 0.646 4.768 4.120 0.003 0.000 0.291 91 V C 0.390 176.395 176.094 -0.149 0.000 1.020 91 V CA -1.349 60.906 62.300 -0.076 0.000 0.848 91 V CB 1.603 33.394 31.823 -0.054 0.000 0.990 91 V HN 0.333 nan 8.190 nan 0.000 0.430 92 R N 3.885 124.329 120.500 -0.095 0.000 2.543 92 R HA 0.591 4.933 4.340 0.003 0.000 0.268 92 R C -0.643 175.461 176.300 -0.326 0.000 1.067 92 R CA -0.778 55.182 56.100 -0.232 0.000 1.142 92 R CB 1.089 31.257 30.300 -0.221 0.000 1.110 92 R HN 0.441 nan 8.270 nan 0.000 0.549 93 I N 2.316 122.569 120.570 -0.528 0.000 2.433 93 I HA 0.310 4.482 4.170 0.003 0.000 0.292 93 I C -0.733 174.970 176.117 -0.690 0.000 1.001 93 I CA -0.865 60.159 61.300 -0.460 0.000 1.119 93 I CB 1.255 39.003 38.000 -0.419 0.000 1.289 93 I HN 0.420 nan 8.210 nan 0.000 0.438 94 Y N 4.531 124.787 120.300 -0.073 0.000 2.350 94 Y HA 0.475 5.026 4.550 0.003 0.000 0.338 94 Y C 0.143 175.987 175.900 -0.094 0.000 0.961 94 Y CA -0.909 57.133 58.100 -0.097 0.000 1.100 94 Y CB 1.992 40.523 38.460 0.118 0.000 1.179 94 Y HN 0.175 nan 8.280 nan 0.000 0.454 95 V N 3.196 123.051 119.914 -0.098 0.000 2.439 95 V HA 0.113 4.235 4.120 0.003 0.000 0.282 95 V C -0.153 176.011 176.094 0.117 0.000 1.039 95 V CA -0.779 61.543 62.300 0.037 0.000 0.913 95 V CB 1.475 33.315 31.823 0.028 0.000 0.983 95 V HN 0.675 nan 8.190 nan 0.000 0.460 96 D N 4.366 124.857 120.400 0.152 0.000 2.348 96 D HA 0.259 4.901 4.640 0.003 0.000 0.259 96 D C 0.117 176.538 176.300 0.202 0.000 1.296 96 D CA 0.046 54.143 54.000 0.162 0.000 0.931 96 D CB 1.112 42.043 40.800 0.217 0.000 1.067 96 D HN 0.670 nan 8.370 nan 0.000 0.503 97 A N 4.156 127.083 122.820 0.180 0.000 2.279 97 A HA 0.396 4.718 4.320 0.003 0.000 0.306 97 A C -0.155 177.513 177.584 0.140 0.000 1.300 97 A CA -0.653 51.485 52.037 0.169 0.000 0.925 97 A CB 0.694 19.704 19.000 0.017 0.000 1.152 97 A HN 0.367 nan 8.150 nan 0.000 0.544 98 V N 5.452 125.460 119.914 0.155 0.000 2.288 98 V HA 0.221 4.343 4.120 0.003 0.000 0.266 98 V C 0.779 176.856 176.094 -0.028 0.000 1.048 98 V CA 0.245 62.579 62.300 0.057 0.000 0.842 98 V CB -0.190 31.671 31.823 0.063 0.000 1.064 98 V HN 0.889 nan 8.190 nan 0.000 0.472 99 I N 0.822 121.354 120.570 -0.064 0.000 4.439 99 I HA 0.345 4.517 4.170 0.003 0.000 0.331 99 I C 1.498 177.577 176.117 -0.064 0.000 1.345 99 I CA 0.251 61.532 61.300 -0.032 0.000 1.193 99 I CB 0.276 38.259 38.000 -0.027 0.000 1.221 99 I HN 0.468 nan 8.210 nan 0.000 0.429 100 N N 1.683 120.314 118.700 -0.115 0.000 2.409 100 N HA -0.069 4.673 4.740 0.003 0.000 0.179 100 N C 0.406 175.946 175.510 0.050 0.000 1.032 100 N CA 0.990 54.054 53.050 0.022 0.000 0.898 100 N CB 0.145 38.754 38.487 0.203 0.000 0.971 100 N HN 0.688 nan 8.380 nan 0.000 0.441 101 H N -3.557 115.540 119.070 0.046 0.000 2.981 101 H HA 0.254 4.812 4.556 0.003 0.000 0.327 101 H C -0.449 174.878 175.328 -0.002 0.000 1.342 101 H CA -0.925 55.143 56.048 0.032 0.000 1.123 101 H CB 0.494 30.273 29.762 0.028 0.000 1.851 101 H HN -0.198 nan 8.280 nan 0.000 0.531 102 M N 0.903 120.568 119.600 0.109 0.000 2.320 102 M HA 0.288 4.770 4.480 0.003 0.000 0.215 102 M C 1.183 177.538 176.300 0.092 0.000 0.732 102 M CA -0.305 54.943 55.300 -0.087 0.000 1.828 102 M CB -0.190 32.067 32.600 -0.571 0.000 1.122 102 M HN 0.847 nan 8.290 nan 0.000 0.894 103 C N -0.156 119.181 119.300 0.062 0.000 2.411 103 C HA 0.810 5.272 4.460 0.003 0.000 0.358 103 C C 0.951 176.014 174.990 0.121 0.000 1.349 103 C CA -0.978 58.121 59.018 0.134 0.000 2.326 103 C CB -0.336 27.494 27.740 0.151 0.000 2.166 103 C HN 0.824 nan 8.230 nan 0.000 0.609 104 G N 1.470 110.326 108.800 0.093 0.000 2.432 104 G HA2 0.174 4.136 3.960 0.003 0.000 0.239 104 G HA3 0.174 4.136 3.960 0.003 0.000 0.239 104 G C 0.918 175.849 174.900 0.051 0.000 1.291 104 G CA 0.187 45.309 45.100 0.036 0.000 0.863 104 G HN 1.047 nan 8.290 nan 0.000 0.560 105 N N 1.428 120.128 118.700 -0.001 0.000 2.453 105 N HA -0.103 4.639 4.740 0.003 0.000 0.183 105 N C 1.640 177.140 175.510 -0.017 0.000 1.041 105 N CA 1.050 54.089 53.050 -0.019 0.000 0.900 105 N CB 0.083 38.537 38.487 -0.054 0.000 0.961 105 N HN 0.415 nan 8.380 nan 0.000 0.443 106 A N 0.745 123.561 122.820 -0.008 0.000 2.308 106 A HA 0.280 4.602 4.320 0.003 0.000 0.217 106 A C 0.767 178.354 177.584 0.004 0.000 1.216 106 A CA -0.345 51.685 52.037 -0.012 0.000 0.864 106 A CB 0.111 19.101 19.000 -0.017 0.000 0.902 106 A HN 0.101 nan 8.150 nan 0.000 0.499 107 V N 2.595 122.535 119.914 0.043 0.000 2.599 107 V HA 0.125 4.247 4.120 0.003 0.000 0.300 107 V C 1.081 177.171 176.094 -0.007 0.000 1.034 107 V CA 0.345 62.691 62.300 0.076 0.000 1.115 107 V CB 0.548 32.493 31.823 0.204 0.000 0.934 107 V HN 0.617 nan 8.190 nan 0.000 0.485 108 S N 4.931 120.605 115.700 -0.043 0.000 2.564 108 S HA 0.570 5.042 4.470 0.003 0.000 0.278 108 S C 0.235 174.645 174.600 -0.317 0.000 1.333 108 S CA -0.282 57.839 58.200 -0.132 0.000 1.048 108 S CB 1.081 64.227 63.200 -0.090 0.000 0.900 108 S HN 1.292 nan 8.310 nan 0.000 0.505 109 A N 2.738 125.329 122.820 -0.382 0.000 2.425 109 A HA 0.707 5.029 4.320 0.003 0.000 0.242 109 A C 1.068 178.295 177.584 -0.594 0.000 1.077 109 A CA 0.289 51.938 52.037 -0.646 0.000 0.781 109 A CB -0.580 18.167 19.000 -0.423 0.000 1.020 109 A HN 2.153 nan 8.150 nan 0.000 0.494 110 G N -0.668 107.607 108.800 -0.875 0.000 2.347 110 G HA2 0.375 4.337 3.960 0.003 0.000 0.224 110 G HA3 0.375 4.337 3.960 0.003 0.000 0.224 110 G C 0.091 174.777 174.900 -0.358 0.000 1.318 110 G CA 0.624 45.488 45.100 -0.392 0.000 1.016 110 G HN 1.730 nan 8.290 nan 0.000 0.469 111 T N -2.194 112.339 114.554 -0.035 0.000 3.296 111 T HA 0.526 4.878 4.350 0.003 0.000 0.285 111 T C 0.722 175.530 174.700 0.180 0.000 1.014 111 T CA 0.981 63.162 62.100 0.135 0.000 0.920 111 T CB 0.663 69.617 68.868 0.143 0.000 1.143 111 T HN 1.133 nan 8.240 nan 0.000 0.522 112 S N 2.874 118.699 115.700 0.208 0.000 3.919 112 S HA 0.490 4.962 4.470 0.003 0.000 0.245 112 S C 0.138 174.915 174.600 0.295 0.000 1.344 112 S CA -0.479 57.857 58.200 0.227 0.000 0.896 112 S CB -1.006 62.305 63.200 0.185 0.000 1.557 112 S HN 0.786 nan 8.310 nan 0.000 0.468 113 S N 1.316 117.132 115.700 0.193 0.000 2.588 113 S HA 0.389 4.861 4.470 0.003 0.000 0.275 113 S C 0.876 175.495 174.600 0.032 0.000 1.130 113 S CA -0.321 57.917 58.200 0.064 0.000 0.855 113 S CB 1.032 64.252 63.200 0.034 0.000 1.116 113 S HN 0.443 nan 8.310 nan 0.000 0.472 114 T N -3.022 111.520 114.554 -0.019 0.000 3.072 114 T HA -0.025 4.327 4.350 0.003 0.000 0.266 114 T C 1.065 175.771 174.700 0.010 0.000 1.127 114 T CA 0.916 63.007 62.100 -0.014 0.000 1.107 114 T CB -0.590 68.253 68.868 -0.042 0.000 0.910 114 T HN 0.636 nan 8.240 nan 0.000 0.513 115 c N 0.727 119.339 118.600 0.021 0.000 3.385 115 c HA 0.672 5.244 4.570 0.003 0.000 0.288 115 c C 1.979 176.103 174.090 0.058 0.000 1.429 115 c CA -0.163 56.189 56.329 0.039 0.000 1.778 115 c CB -0.931 41.602 42.510 0.037 0.000 2.503 115 c HN 0.876 nan 8.230 nan 0.000 0.646 116 G N 1.799 110.642 108.800 0.072 0.000 2.143 116 G HA2 -0.223 3.739 3.960 0.003 0.000 0.248 116 G HA3 -0.223 3.739 3.960 0.003 0.000 0.248 116 G C 0.148 175.126 174.900 0.131 0.000 0.991 116 G CA 0.613 45.773 45.100 0.099 0.000 0.689 116 G HN 0.591 nan 8.290 nan 0.000 0.522 117 S N -0.378 115.401 115.700 0.131 0.000 2.560 117 S HA 0.377 4.849 4.470 0.003 0.000 0.284 117 S C 0.146 174.917 174.600 0.285 0.000 1.327 117 S CA -0.364 57.940 58.200 0.173 0.000 1.055 117 S CB 0.847 64.121 63.200 0.123 0.000 0.868 117 S HN 0.543 nan 8.310 nan 0.000 0.506 118 Y N 3.938 124.326 120.300 0.147 0.000 2.397 118 Y HA 0.461 5.013 4.550 0.003 0.000 0.335 118 Y C -0.344 175.684 175.900 0.213 0.000 1.213 118 Y CA -0.455 57.717 58.100 0.120 0.000 1.391 118 Y CB 0.246 38.717 38.460 0.018 0.000 1.293 118 Y HN 0.574 nan 8.280 nan 0.000 0.557 119 F N 3.197 122.568 119.950 -0.966 0.000 2.678 119 F HA 0.437 4.966 4.527 0.003 0.000 0.308 119 F C -1.939 173.195 175.800 -1.110 0.000 1.118 119 F CA -1.483 55.975 58.000 -0.902 0.000 0.959 119 F CB 1.261 39.914 39.000 -0.578 0.000 1.305 119 F HN 0.397 nan 8.300 nan 0.000 0.443 120 N N 2.841 120.988 118.700 -0.922 0.000 2.648 120 N HA 0.415 5.157 4.740 0.003 0.000 0.261 120 N C -2.588 172.631 175.510 -0.485 0.000 1.138 120 N CA -2.167 50.483 53.050 -0.667 0.000 0.804 120 N CB 2.024 40.298 38.487 -0.355 0.000 1.237 120 N HN 0.290 nan 8.380 nan 0.000 0.532 121 P HA -0.009 nan 4.420 nan 0.000 0.216 121 P C 1.289 178.509 177.300 -0.134 0.000 1.150 121 P CA 1.089 64.113 63.100 -0.126 0.000 0.837 121 P CB 0.234 31.961 31.700 0.046 0.000 0.786 122 G N -0.226 108.489 108.800 -0.142 0.000 2.432 122 G HA2 -0.219 3.743 3.960 0.003 0.000 0.219 122 G HA3 -0.219 3.743 3.960 0.003 0.000 0.219 122 G C 1.437 176.272 174.900 -0.108 0.000 1.135 122 G CA 1.198 46.231 45.100 -0.112 0.000 0.767 122 G HN 0.437 nan 8.290 nan 0.000 0.550 123 S N -0.705 114.926 115.700 -0.115 0.000 2.557 123 S HA 0.220 4.692 4.470 0.003 0.000 0.223 123 S C 1.106 175.672 174.600 -0.057 0.000 0.969 123 S CA 0.004 58.157 58.200 -0.078 0.000 0.927 123 S CB 0.294 63.464 63.200 -0.049 0.000 0.806 123 S HN 0.267 nan 8.310 nan 0.000 0.489 124 R N 0.881 121.325 120.500 -0.092 0.000 3.651 124 R HA -0.114 4.228 4.340 0.003 0.000 0.292 124 R C -1.153 175.298 176.300 0.251 0.000 1.161 124 R CA 0.816 56.908 56.100 -0.012 0.000 0.787 124 R CB -2.968 27.317 30.300 -0.025 0.000 1.249 124 R HN 0.590 nan 8.270 nan 0.000 0.476 125 D N 0.136 120.529 120.400 -0.012 0.000 2.373 125 D HA 0.337 4.979 4.640 0.003 0.000 0.227 125 D C -0.566 175.622 176.300 -0.187 0.000 1.091 125 D CA -0.270 53.761 54.000 0.052 0.000 0.840 125 D CB 0.286 41.109 40.800 0.037 0.000 1.060 125 D HN -0.052 nan 8.370 nan 0.000 0.502 126 F N 4.536 124.662 119.950 0.293 0.000 2.550 126 F HA 0.254 4.782 4.527 0.003 0.000 0.348 126 F C -1.426 174.480 175.800 0.177 0.000 1.219 126 F CA -1.575 56.573 58.000 0.247 0.000 1.203 126 F CB 1.715 40.891 39.000 0.295 0.000 1.436 126 F HN 0.218 nan 8.300 nan 0.000 0.541 127 P HA -0.075 nan 4.420 nan 0.000 0.233 127 P C 1.233 178.621 177.300 0.146 0.000 1.167 127 P CA 0.784 64.007 63.100 0.204 0.000 0.770 127 P CB 0.319 32.136 31.700 0.195 0.000 0.837 128 A N -0.454 122.449 122.820 0.139 0.000 2.208 128 A HA 0.071 4.393 4.320 0.003 0.000 0.209 128 A C 2.108 179.693 177.584 0.001 0.000 1.161 128 A CA 0.625 52.705 52.037 0.073 0.000 0.782 128 A CB -1.013 18.028 19.000 0.068 0.000 0.816 128 A HN 0.049 nan 8.150 nan 0.000 0.477 129 V N 0.764 120.651 119.914 -0.045 0.000 2.283 129 V HA 0.020 4.142 4.120 0.003 0.000 0.239 129 V C -1.465 174.574 176.094 -0.091 0.000 1.035 129 V CA 1.202 63.380 62.300 -0.203 0.000 1.018 129 V CB -1.029 30.412 31.823 -0.637 0.000 0.658 129 V HN 0.456 nan 8.190 nan 0.000 0.459 130 P HA 0.353 nan 4.420 nan 0.000 0.290 130 P C -1.808 175.568 177.300 0.127 0.000 1.275 130 P CA -0.115 63.031 63.100 0.076 0.000 0.841 130 P CB 1.170 32.966 31.700 0.161 0.000 1.042 131 Y N -0.198 120.300 120.300 0.329 0.000 2.524 131 Y HA 0.532 5.084 4.550 0.003 0.000 0.344 131 Y C 1.056 177.193 175.900 0.394 0.000 1.012 131 Y CA -0.546 57.754 58.100 0.333 0.000 1.068 131 Y CB 2.168 40.771 38.460 0.239 0.000 1.249 131 Y HN 0.480 nan 8.280 nan 0.000 0.468 132 S N -0.995 115.032 115.700 0.544 0.000 2.811 132 S HA 0.578 5.050 4.470 0.003 0.000 0.311 132 S C 1.069 175.945 174.600 0.460 0.000 1.152 132 S CA -0.309 58.161 58.200 0.451 0.000 0.864 132 S CB 1.191 64.603 63.200 0.354 0.000 1.226 132 S HN 0.846 nan 8.310 nan 0.000 0.541 133 G N -0.173 108.769 108.800 0.236 0.000 2.485 133 G HA2 -0.177 3.785 3.960 0.003 0.000 0.221 133 G HA3 -0.177 3.785 3.960 0.003 0.000 0.221 133 G C 0.742 175.670 174.900 0.047 0.000 1.115 133 G CA 0.644 45.803 45.100 0.098 0.000 0.751 133 G HN 0.787 nan 8.290 nan 0.000 0.567 134 W N 0.720 122.122 121.300 0.171 0.000 2.611 134 W HA 0.141 4.802 4.660 0.001 0.000 0.251 134 W C 1.105 177.657 176.519 0.055 0.000 1.265 134 W CA 0.314 57.715 57.345 0.093 0.000 1.295 134 W CB 0.371 29.854 29.460 0.038 0.000 1.129 134 W HN 0.112 nan 8.180 nan 0.000 0.630 135 D N -1.304 119.204 120.400 0.181 0.000 2.368 135 D HA 0.128 4.770 4.640 0.003 0.000 0.218 135 D C -0.332 175.619 176.300 -0.581 0.000 1.112 135 D CA 0.321 54.224 54.000 -0.161 0.000 0.834 135 D CB -0.136 40.540 40.800 -0.208 0.000 0.953 135 D HN 0.028 nan 8.370 nan 0.000 0.505 136 F N 0.044 120.005 119.950 0.019 0.000 2.618 136 F HA 0.327 4.855 4.527 0.003 0.000 0.332 136 F C 1.309 177.121 175.800 0.020 0.000 1.061 136 F CA -1.074 56.919 58.000 -0.012 0.000 0.974 136 F CB 0.916 39.910 39.000 -0.009 0.000 1.310 136 F HN -0.394 nan 8.300 nan 0.000 0.491 137 N N 0.751 119.591 118.700 0.233 0.000 2.313 137 N HA -0.011 4.731 4.740 0.003 0.000 0.207 137 N C 0.652 176.231 175.510 0.115 0.000 1.141 137 N CA 0.283 53.421 53.050 0.147 0.000 0.830 137 N CB -0.296 38.270 38.487 0.132 0.000 1.008 137 N HN 0.510 nan 8.380 nan 0.000 0.481 138 D N -0.079 120.389 120.400 0.113 0.000 2.158 138 D HA -0.134 4.508 4.640 0.003 0.000 0.197 138 D C 1.768 178.092 176.300 0.041 0.000 0.995 138 D CA 1.153 55.185 54.000 0.054 0.000 0.846 138 D CB -0.179 40.634 40.800 0.022 0.000 0.941 138 D HN 0.347 nan 8.370 nan 0.000 0.456 139 G N 0.216 109.047 108.800 0.052 0.000 2.551 139 G HA2 -0.168 3.794 3.960 0.003 0.000 0.216 139 G HA3 -0.168 3.794 3.960 0.003 0.000 0.216 139 G C 1.564 176.497 174.900 0.056 0.000 1.137 139 G CA 0.110 45.238 45.100 0.047 0.000 0.798 139 G HN 0.217 nan 8.290 nan 0.000 0.536 140 K N -0.468 119.975 120.400 0.072 0.000 2.186 140 K HA 0.048 4.370 4.320 0.003 0.000 0.202 140 K C 0.844 177.489 176.600 0.075 0.000 1.052 140 K CA -0.053 56.282 56.287 0.079 0.000 0.965 140 K CB -0.120 32.441 32.500 0.103 0.000 0.746 140 K HN 0.258 nan 8.250 nan 0.000 0.457 141 c N 2.910 121.549 118.600 0.065 0.000 2.637 141 c HA 0.154 4.726 4.570 0.003 0.000 0.418 141 c C 0.877 174.989 174.090 0.036 0.000 1.319 141 c CA -0.352 56.007 56.329 0.050 0.000 1.949 141 c CB -0.098 42.434 42.510 0.036 0.000 2.639 141 c HN 0.499 nan 8.230 nan 0.000 0.594 142 K N 3.147 123.566 120.400 0.032 0.000 2.455 142 K HA 0.201 4.523 4.320 0.003 0.000 0.206 142 K C 0.393 177.000 176.600 0.012 0.000 1.027 142 K CA -0.135 56.166 56.287 0.023 0.000 1.113 142 K CB -0.057 32.461 32.500 0.029 0.000 0.850 142 K HN 0.733 nan 8.250 nan 0.000 0.503 143 T N -2.976 111.581 114.554 0.004 0.000 2.913 143 T HA 0.322 4.674 4.350 0.003 0.000 0.287 143 T C 1.417 176.114 174.700 -0.005 0.000 1.008 143 T CA -0.384 61.713 62.100 -0.004 0.000 1.067 143 T CB 1.692 70.552 68.868 -0.015 0.000 0.996 143 T HN 0.159 nan 8.240 nan 0.000 0.513 144 G N 0.874 109.671 108.800 -0.006 0.000 2.442 144 G HA2 -0.212 3.750 3.960 0.003 0.000 0.219 144 G HA3 -0.212 3.750 3.960 0.003 0.000 0.219 144 G C 1.696 176.589 174.900 -0.012 0.000 1.141 144 G CA 0.939 46.035 45.100 -0.007 0.000 0.763 144 G HN 0.973 nan 8.290 nan 0.000 0.554 145 S N -0.868 114.823 115.700 -0.015 0.000 2.501 145 S HA 0.344 4.816 4.470 0.003 0.000 0.220 145 S C 2.039 176.625 174.600 -0.023 0.000 0.997 145 S CA 1.031 59.219 58.200 -0.020 0.000 0.919 145 S CB 0.002 63.189 63.200 -0.023 0.000 0.778 145 S HN 1.554 nan 8.310 nan 0.000 0.523 146 G N 0.961 109.749 108.800 -0.020 0.000 2.205 146 G HA2 -0.209 3.753 3.960 0.003 0.000 0.261 146 G HA3 -0.209 3.753 3.960 0.003 0.000 0.261 146 G C -0.356 174.527 174.900 -0.029 0.000 0.980 146 G CA 0.406 45.494 45.100 -0.020 0.000 0.632 146 G HN 0.580 nan 8.290 nan 0.000 0.533 147 D N -0.233 120.144 120.400 -0.037 0.000 2.385 147 D HA 0.575 5.217 4.640 0.003 0.000 0.254 147 D C 0.990 177.253 176.300 -0.061 0.000 1.053 147 D CA -0.704 53.264 54.000 -0.053 0.000 0.992 147 D CB 0.845 41.612 40.800 -0.056 0.000 1.145 147 D HN 0.224 nan 8.370 nan 0.000 0.523 148 I N 1.226 121.743 120.570 -0.088 0.000 2.587 148 I HA -0.024 4.148 4.170 0.003 0.000 0.284 148 I C 1.283 177.350 176.117 -0.084 0.000 1.134 148 I CA 0.585 61.808 61.300 -0.128 0.000 1.410 148 I CB 0.398 38.266 38.000 -0.220 0.000 1.392 148 I HN 0.299 nan 8.210 nan 0.000 0.545 149 E N 3.577 123.734 120.200 -0.071 0.000 2.434 149 E HA 0.089 4.441 4.350 0.003 0.000 0.207 149 E C 0.030 176.637 176.600 0.010 0.000 0.929 149 E CA 0.094 56.483 56.400 -0.019 0.000 1.001 149 E CB 0.483 30.174 29.700 -0.016 0.000 1.016 149 E HN 0.486 nan 8.360 nan 0.000 0.502 150 N N -0.279 118.402 118.700 -0.030 0.000 2.571 150 N HA 0.064 4.806 4.740 0.003 0.000 0.286 150 N C -0.895 174.602 175.510 -0.022 0.000 1.138 150 N CA -0.283 52.778 53.050 0.020 0.000 0.859 150 N CB 0.423 38.915 38.487 0.008 0.000 1.414 150 N HN -0.099 nan 8.380 nan 0.000 0.529 151 Y N 1.287 121.582 120.300 -0.007 0.000 2.639 151 Y HA 0.065 4.618 4.550 0.004 0.000 0.297 151 Y C 1.559 177.448 175.900 -0.018 0.000 1.151 151 Y CA 0.543 58.634 58.100 -0.015 0.000 1.335 151 Y CB 0.086 38.534 38.460 -0.019 0.000 0.994 151 Y HN 0.513 nan 8.280 nan 0.000 0.548 152 N N -0.070 118.690 118.700 0.101 0.000 2.512 152 N HA -0.101 4.641 4.740 0.003 0.000 0.183 152 N C -0.133 175.392 175.510 0.025 0.000 1.073 152 N CA 0.816 53.900 53.050 0.057 0.000 0.911 152 N CB -0.072 38.442 38.487 0.045 0.000 0.964 152 N HN 0.275 nan 8.380 nan 0.000 0.447 153 D N -0.023 120.376 120.400 -0.002 0.000 2.472 153 D HA 0.369 5.011 4.640 0.003 0.000 0.234 153 D C 0.688 176.959 176.300 -0.048 0.000 1.088 153 D CA -0.554 53.438 54.000 -0.013 0.000 0.882 153 D CB 0.921 41.711 40.800 -0.016 0.000 1.037 153 D HN 0.013 nan 8.370 nan 0.000 0.520 154 A N 2.893 125.696 122.820 -0.028 0.000 2.019 154 A HA -0.131 4.191 4.320 0.003 0.000 0.219 154 A C 1.985 179.483 177.584 -0.144 0.000 1.164 154 A CA 1.555 53.540 52.037 -0.086 0.000 0.644 154 A CB -0.360 18.619 19.000 -0.035 0.000 0.805 154 A HN 0.571 nan 8.150 nan 0.000 0.449 155 T N 0.346 114.906 114.554 0.010 0.000 2.770 155 T HA -0.160 4.191 4.350 0.003 0.000 0.263 155 T C 2.152 176.860 174.700 0.013 0.000 1.039 155 T CA 1.636 63.810 62.100 0.124 0.000 1.142 155 T CB -0.286 68.718 68.868 0.226 0.000 0.868 155 T HN 0.878 nan 8.240 nan 0.000 0.435 156 Q N 0.967 120.751 119.800 -0.027 0.000 2.167 156 Q HA -0.042 4.300 4.340 0.003 0.000 0.202 156 Q C 2.145 178.067 176.000 -0.130 0.000 0.970 156 Q CA 1.185 56.954 55.803 -0.056 0.000 0.855 156 Q CB -0.741 27.962 28.738 -0.059 0.000 0.911 156 Q HN 0.300 nan 8.270 nan 0.000 0.438 157 V N 1.043 120.828 119.914 -0.214 0.000 2.469 157 V HA -0.255 3.867 4.120 0.003 0.000 0.251 157 V C 2.163 178.157 176.094 -0.166 0.000 1.064 157 V CA 2.190 64.331 62.300 -0.266 0.000 1.066 157 V CB -0.483 31.125 31.823 -0.358 0.000 0.667 157 V HN 0.304 nan 8.190 nan 0.000 0.461 158 R N -0.202 120.114 120.500 -0.305 0.000 2.128 158 R HA 0.045 4.387 4.340 0.003 0.000 0.211 158 R C 1.676 177.914 176.300 -0.103 0.000 1.067 158 R CA 0.901 56.773 56.100 -0.380 0.000 1.010 158 R CB -0.337 29.266 30.300 -1.161 0.000 0.922 158 R HN 0.456 nan 8.270 nan 0.000 0.457 159 D N -1.231 119.169 120.400 0.000 0.000 2.367 159 D HA 0.104 4.746 4.640 0.003 0.000 0.207 159 D C 0.007 176.344 176.300 0.061 0.000 1.034 159 D CA 0.273 54.336 54.000 0.104 0.000 0.861 159 D CB 0.281 41.186 40.800 0.175 0.000 0.943 159 D HN 0.076 nan 8.370 nan 0.000 0.515 160 c N 0.562 119.169 118.600 0.013 0.000 2.407 160 c HA 0.489 5.061 4.570 0.003 0.000 0.366 160 c C 0.648 174.722 174.090 -0.026 0.000 1.213 160 c CA -1.016 55.310 56.329 -0.006 0.000 2.011 160 c CB 1.436 43.927 42.510 -0.032 0.000 2.306 160 c HN 0.048 nan 8.230 nan 0.000 0.527 161 R N 1.182 121.658 120.500 -0.040 0.000 2.296 161 R HA 0.279 4.621 4.340 0.003 0.000 0.323 161 R C -0.561 175.661 176.300 -0.129 0.000 1.067 161 R CA -0.452 55.608 56.100 -0.068 0.000 0.946 161 R CB 0.190 30.454 30.300 -0.060 0.000 0.991 161 R HN 0.471 nan 8.270 nan 0.000 0.448 162 L N 3.525 124.625 121.223 -0.206 0.000 2.530 162 L HA -0.062 4.280 4.340 0.003 0.000 0.273 162 L C 0.669 177.394 176.870 -0.242 0.000 1.141 162 L CA 1.039 55.699 54.840 -0.300 0.000 0.905 162 L CB 0.423 42.167 42.059 -0.525 0.000 1.202 162 L HN 0.848 nan 8.230 nan 0.000 0.473 163 S N 3.843 119.443 115.700 -0.167 0.000 3.533 163 S HA -0.194 4.278 4.470 0.003 0.000 0.347 163 S C 1.202 175.713 174.600 -0.147 0.000 1.101 163 S CA 1.573 59.683 58.200 -0.151 0.000 1.009 163 S CB -1.654 61.435 63.200 -0.184 0.000 0.916 163 S HN 2.276 nan 8.310 nan 0.000 0.496 164 G N -1.006 107.718 108.800 -0.126 0.000 2.176 164 G HA2 -0.276 3.686 3.960 0.003 0.000 0.253 164 G HA3 -0.276 3.686 3.960 0.003 0.000 0.253 164 G C 0.018 174.859 174.900 -0.099 0.000 0.979 164 G CA 0.157 45.197 45.100 -0.099 0.000 0.641 164 G HN 0.955 nan 8.290 nan 0.000 0.530 165 L N 1.292 122.426 121.223 -0.148 0.000 2.462 165 L HA 0.308 4.650 4.340 0.003 0.000 0.272 165 L C 1.369 178.211 176.870 -0.046 0.000 1.166 165 L CA -0.499 54.259 54.840 -0.136 0.000 0.880 165 L CB 0.582 42.415 42.059 -0.377 0.000 1.142 165 L HN 0.104 nan 8.230 nan 0.000 0.473 166 L N 3.475 124.700 121.223 0.004 0.000 2.584 166 L HA -0.043 4.299 4.340 0.003 0.000 0.272 166 L C 0.189 177.180 176.870 0.201 0.000 1.195 166 L CA 0.299 55.137 54.840 -0.004 0.000 0.920 166 L CB 0.075 42.007 42.059 -0.212 0.000 1.173 166 L HN 0.581 nan 8.230 nan 0.000 0.489 167 D N 3.895 124.432 120.400 0.228 0.000 2.317 167 D HA 0.342 4.984 4.640 0.003 0.000 0.234 167 D C -0.269 176.182 176.300 0.252 0.000 1.112 167 D CA -0.363 53.766 54.000 0.215 0.000 0.840 167 D CB 0.848 41.722 40.800 0.123 0.000 1.078 167 D HN 0.251 nan 8.370 nan 0.000 0.486 168 L N 2.450 123.726 121.223 0.090 0.000 2.461 168 L HA 0.291 4.633 4.340 0.003 0.000 0.272 168 L C 0.702 177.508 176.870 -0.107 0.000 1.197 168 L CA -0.622 54.092 54.840 -0.210 0.000 0.836 168 L CB 0.840 42.703 42.059 -0.328 0.000 1.105 168 L HN 0.513 nan 8.230 nan 0.000 0.477 169 A N 4.969 127.685 122.820 -0.174 0.000 2.990 169 A HA 0.280 4.602 4.320 0.003 0.000 0.282 169 A C 1.049 178.627 177.584 -0.010 0.000 1.688 169 A CA -0.324 51.696 52.037 -0.029 0.000 1.391 169 A CB -0.588 18.410 19.000 -0.003 0.000 1.112 169 A HN 0.812 nan 8.150 nan 0.000 0.588 170 L N 1.222 122.462 121.223 0.028 0.000 2.633 170 L HA -0.064 4.278 4.340 0.003 0.000 0.235 170 L C 2.283 179.190 176.870 0.062 0.000 1.163 170 L CA 0.881 55.746 54.840 0.042 0.000 0.859 170 L CB -0.234 41.868 42.059 0.073 0.000 0.973 170 L HN 0.708 nan 8.230 nan 0.000 0.451 171 G N -0.024 108.817 108.800 0.069 0.000 2.650 171 G HA2 -0.065 3.897 3.960 0.003 0.000 0.214 171 G HA3 -0.065 3.897 3.960 0.003 0.000 0.214 171 G C 0.727 175.647 174.900 0.034 0.000 1.136 171 G CA -0.109 45.016 45.100 0.043 0.000 0.789 171 G HN 0.253 nan 8.290 nan 0.000 0.536 172 K N 0.506 120.935 120.400 0.048 0.000 2.183 172 K HA 0.198 4.520 4.320 0.003 0.000 0.274 172 K C 0.238 176.880 176.600 0.071 0.000 1.009 172 K CA -0.429 55.898 56.287 0.067 0.000 0.888 172 K CB 1.925 34.486 32.500 0.102 0.000 1.078 172 K HN -0.102 nan 8.250 nan 0.000 0.459 173 D N 1.634 122.076 120.400 0.069 0.000 2.149 173 D HA -0.247 4.395 4.640 0.003 0.000 0.198 173 D C 1.473 177.823 176.300 0.083 0.000 0.990 173 D CA 1.526 55.562 54.000 0.060 0.000 0.839 173 D CB 0.031 40.863 40.800 0.052 0.000 0.948 173 D HN 0.616 nan 8.370 nan 0.000 0.460 174 Y N 0.270 120.589 120.300 0.032 0.000 2.128 174 Y HA -0.208 4.344 4.550 0.004 0.000 0.284 174 Y C 2.115 178.071 175.900 0.093 0.000 1.154 174 Y CA 1.538 59.672 58.100 0.057 0.000 1.149 174 Y CB -0.444 38.057 38.460 0.068 0.000 0.976 174 Y HN -0.079 nan 8.280 nan 0.000 0.505 175 V N 0.702 120.674 119.914 0.096 0.000 2.307 175 V HA -0.286 3.836 4.120 0.003 0.000 0.245 175 V C 2.369 178.447 176.094 -0.027 0.000 1.045 175 V CA 2.238 64.572 62.300 0.055 0.000 1.024 175 V CB -0.630 31.202 31.823 0.015 0.000 0.651 175 V HN 0.325 nan 8.190 nan 0.000 0.449 176 R N 0.157 120.639 120.500 -0.030 0.000 2.091 176 R HA -0.148 4.194 4.340 0.003 0.000 0.238 176 R C 2.543 178.785 176.300 -0.097 0.000 1.136 176 R CA 1.796 57.865 56.100 -0.052 0.000 0.959 176 R CB -0.512 29.770 30.300 -0.029 0.000 0.856 176 R HN 0.451 nan 8.270 nan 0.000 0.437 177 S N 0.485 116.113 115.700 -0.120 0.000 2.383 177 S HA -0.050 4.422 4.470 0.003 0.000 0.227 177 S C 1.634 176.114 174.600 -0.201 0.000 1.026 177 S CA 0.932 59.043 58.200 -0.147 0.000 0.981 177 S CB 0.047 63.168 63.200 -0.131 0.000 0.818 177 S HN 0.191 nan 8.310 nan 0.000 0.472 178 K N 1.378 121.615 120.400 -0.272 0.000 2.097 178 K HA 0.118 4.440 4.320 0.003 0.000 0.205 178 K C 1.904 178.353 176.600 -0.251 0.000 1.050 178 K CA 0.831 56.969 56.287 -0.248 0.000 0.938 178 K CB -0.609 31.735 32.500 -0.261 0.000 0.718 178 K HN 0.399 nan 8.250 nan 0.000 0.442 179 I N 1.077 121.513 120.570 -0.224 0.000 2.252 179 I HA -0.235 3.937 4.170 0.003 0.000 0.245 179 I C 2.402 178.358 176.117 -0.270 0.000 1.102 179 I CA 1.137 62.247 61.300 -0.316 0.000 1.385 179 I CB -0.356 37.535 38.000 -0.181 0.000 1.064 179 I HN 0.027 nan 8.210 nan 0.000 0.414 180 A N 0.189 122.879 122.820 -0.216 0.000 1.972 180 A HA -0.256 4.066 4.320 0.003 0.000 0.219 180 A C 2.294 179.750 177.584 -0.213 0.000 1.169 180 A CA 1.824 53.730 52.037 -0.217 0.000 0.635 180 A CB -0.616 18.287 19.000 -0.162 0.000 0.810 180 A HN 0.508 nan 8.150 nan 0.000 0.446 181 E N -1.354 118.743 120.200 -0.171 0.000 2.058 181 E HA -0.265 4.087 4.350 0.003 0.000 0.194 181 E C 1.847 178.404 176.600 -0.071 0.000 0.997 181 E CA 1.645 57.972 56.400 -0.121 0.000 0.801 181 E CB -0.378 29.265 29.700 -0.095 0.000 0.746 181 E HN 0.692 nan 8.360 nan 0.000 0.450 182 Y N 0.974 121.113 120.300 -0.268 0.000 2.114 182 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 182 Y C 2.060 177.850 175.900 -0.182 0.000 1.143 182 Y CA 2.096 60.046 58.100 -0.250 0.000 1.135 182 Y CB -0.428 37.650 38.460 -0.636 0.000 0.980 182 Y HN 0.050 nan 8.280 nan 0.000 0.499 183 M N 0.118 119.416 119.600 -0.503 0.000 2.159 183 M HA -0.216 4.266 4.480 0.003 0.000 0.263 183 M C 1.747 177.893 176.300 -0.255 0.000 1.063 183 M CA 1.561 56.525 55.300 -0.561 0.000 1.110 183 M CB -0.420 31.737 32.600 -0.738 0.000 1.374 183 M HN 0.248 nan 8.290 nan 0.000 0.411 184 N N -0.320 118.219 118.700 -0.269 0.000 2.244 184 N HA -0.169 4.573 4.740 0.003 0.000 0.183 184 N C 1.556 177.004 175.510 -0.104 0.000 1.016 184 N CA 1.147 53.999 53.050 -0.330 0.000 0.866 184 N CB -0.627 37.447 38.487 -0.689 0.000 0.980 184 N HN 0.580 nan 8.380 nan 0.000 0.430 185 H N 0.793 119.775 119.070 -0.147 0.000 2.319 185 H HA -0.040 4.518 4.556 0.003 0.000 0.299 185 H C 2.016 177.329 175.328 -0.025 0.000 1.092 185 H CA 1.176 57.194 56.048 -0.049 0.000 1.302 185 H CB 0.089 29.839 29.762 -0.021 0.000 1.373 185 H HN 0.079 nan 8.280 nan 0.000 0.497 186 L N 0.285 121.458 121.223 -0.085 0.000 2.017 186 L HA -0.195 4.147 4.340 0.003 0.000 0.208 186 L C 2.706 179.580 176.870 0.008 0.000 1.073 186 L CA 1.038 55.826 54.840 -0.087 0.000 0.745 186 L CB -0.351 41.623 42.059 -0.141 0.000 0.894 186 L HN 0.347 nan 8.230 nan 0.000 0.432 187 I N 0.105 120.697 120.570 0.037 0.000 2.151 187 I HA -0.333 3.839 4.170 0.003 0.000 0.243 187 I C 2.085 178.258 176.117 0.094 0.000 1.080 187 I CA 1.408 62.726 61.300 0.030 0.000 1.339 187 I CB -0.433 37.597 38.000 0.050 0.000 1.039 187 I HN 0.293 nan 8.210 nan 0.000 0.409 188 D N 0.693 121.177 120.400 0.140 0.000 2.178 188 D HA -0.100 4.542 4.640 0.003 0.000 0.202 188 D C 2.211 178.635 176.300 0.206 0.000 0.974 188 D CA 1.151 55.267 54.000 0.193 0.000 0.841 188 D CB -0.177 40.752 40.800 0.214 0.000 0.953 188 D HN 0.365 nan 8.370 nan 0.000 0.478 189 I N -0.207 120.477 120.570 0.189 0.000 2.361 189 I HA -0.121 4.051 4.170 0.003 0.000 0.251 189 I C 1.660 177.913 176.117 0.226 0.000 1.133 189 I CA 1.374 62.788 61.300 0.191 0.000 1.413 189 I CB 0.057 38.152 38.000 0.158 0.000 1.073 189 I HN 0.179 nan 8.210 nan 0.000 0.424 190 G N -0.174 108.738 108.800 0.186 0.000 2.234 190 G HA2 -0.145 3.817 3.960 0.003 0.000 0.153 190 G HA3 -0.145 3.817 3.960 0.003 0.000 0.153 190 G C 0.168 175.052 174.900 -0.027 0.000 1.013 190 G CA -0.354 44.883 45.100 0.229 0.000 0.712 190 G HN 0.034 nan 8.290 nan 0.000 0.491 191 V N 1.046 120.870 119.914 -0.150 0.000 2.788 191 V HA 0.374 4.496 4.120 0.003 0.000 0.307 191 V C 1.686 177.508 176.094 -0.453 0.000 1.069 191 V CA 1.344 63.438 62.300 -0.342 0.000 1.173 191 V CB 1.486 33.083 31.823 -0.377 0.000 0.925 191 V HN 0.923 nan 8.190 nan 0.000 0.492 192 A N 2.868 125.334 122.820 -0.589 0.000 2.303 192 A HA 0.673 4.995 4.320 0.003 0.000 0.217 192 A C 0.890 178.256 177.584 -0.362 0.000 1.205 192 A CA 0.746 52.428 52.037 -0.591 0.000 0.875 192 A CB -0.025 18.654 19.000 -0.535 0.000 0.910 192 A HN 1.445 nan 8.150 nan 0.000 0.501 193 G N -1.773 106.742 108.800 -0.475 0.000 2.327 193 G HA2 0.438 4.400 3.960 0.003 0.000 0.291 193 G HA3 0.438 4.400 3.960 0.003 0.000 0.291 193 G C -1.703 172.786 174.900 -0.685 0.000 1.290 193 G CA -0.740 44.190 45.100 -0.284 0.000 0.857 193 G HN 0.259 nan 8.290 nan 0.000 0.520 194 F N -0.010 119.899 119.950 -0.067 0.000 2.588 194 F HA 0.623 5.152 4.527 0.004 0.000 0.314 194 F C 0.241 175.648 175.800 -0.656 0.000 1.134 194 F CA -0.791 57.055 58.000 -0.256 0.000 0.961 194 F CB 2.460 41.325 39.000 -0.224 0.000 1.239 194 F HN 0.466 nan 8.300 nan 0.000 0.448 195 R N 4.230 124.394 120.500 -0.561 0.000 2.216 195 R HA 0.412 4.754 4.340 0.003 0.000 0.332 195 R C -0.986 175.169 176.300 -0.241 0.000 1.056 195 R CA -0.377 55.253 56.100 -0.783 0.000 0.901 195 R CB 0.319 30.299 30.300 -0.534 0.000 1.039 195 R HN 0.560 nan 8.270 nan 0.000 0.456 196 I N 4.558 125.010 120.570 -0.198 0.000 2.308 196 I HA 0.043 4.215 4.170 0.003 0.000 0.293 196 I C 0.362 176.484 176.117 0.008 0.000 1.078 196 I CA -0.490 60.773 61.300 -0.063 0.000 1.292 196 I CB 0.298 38.261 38.000 -0.062 0.000 1.423 196 I HN 0.621 nan 8.210 nan 0.000 0.493 197 D N 5.573 126.022 120.400 0.082 0.000 2.399 197 D HA 0.324 4.965 4.640 0.003 0.000 0.241 197 D C 0.955 177.347 176.300 0.154 0.000 1.133 197 D CA 0.409 54.507 54.000 0.163 0.000 0.890 197 D CB 0.874 41.842 40.800 0.280 0.000 1.201 197 D HN 0.769 nan 8.370 nan 0.000 0.432 198 A N 2.551 125.479 122.820 0.180 0.000 2.822 198 A HA -0.238 4.084 4.320 0.003 0.000 0.287 198 A C 1.833 179.517 177.584 0.165 0.000 1.479 198 A CA 1.178 53.370 52.037 0.257 0.000 0.779 198 A CB -2.173 17.030 19.000 0.338 0.000 1.022 198 A HN 0.440 nan 8.150 nan 0.000 0.532 199 S N -0.588 115.117 115.700 0.009 0.000 2.400 199 S HA -0.172 4.300 4.470 0.003 0.000 0.232 199 S C 1.827 176.283 174.600 -0.240 0.000 1.025 199 S CA 1.566 59.691 58.200 -0.126 0.000 0.993 199 S CB -0.169 62.861 63.200 -0.283 0.000 0.808 199 S HN 0.846 nan 8.310 nan 0.000 0.478 200 K N 0.554 120.758 120.400 -0.326 0.000 2.281 200 K HA -0.150 4.172 4.320 0.003 0.000 0.203 200 K C 1.040 177.397 176.600 -0.404 0.000 1.046 200 K CA 1.179 57.244 56.287 -0.370 0.000 0.938 200 K CB -0.117 32.126 32.500 -0.428 0.000 0.737 200 K HN 0.478 nan 8.250 nan 0.000 0.458 201 H N -0.644 118.405 119.070 -0.035 0.000 2.526 201 H HA 0.186 4.744 4.556 0.003 0.000 0.274 201 H C 0.036 175.309 175.328 -0.092 0.000 0.999 201 H CA 0.296 56.302 56.048 -0.071 0.000 1.157 201 H CB 0.135 29.892 29.762 -0.008 0.000 1.407 201 H HN 0.170 nan 8.280 nan 0.000 0.568 202 M N -0.223 119.378 119.600 0.001 0.000 2.535 202 M HA 0.190 4.672 4.480 0.003 0.000 0.314 202 M C -0.975 175.330 176.300 0.007 0.000 1.153 202 M CA -0.859 54.458 55.300 0.028 0.000 0.924 202 M CB 2.366 35.042 32.600 0.127 0.000 1.710 202 M HN 0.002 nan 8.290 nan 0.000 0.451 203 W N 2.592 123.941 121.300 0.081 0.000 2.251 203 W HA 0.191 4.853 4.660 0.003 0.000 0.327 203 W C -1.716 174.790 176.519 -0.023 0.000 1.361 203 W CA -0.940 56.412 57.345 0.012 0.000 1.234 203 W CB -0.253 29.203 29.460 -0.007 0.000 1.212 203 W HN 0.492 nan 8.180 nan 0.000 0.557 204 P HA -0.203 nan 4.420 nan 0.000 0.217 204 P C 1.666 178.984 177.300 0.030 0.000 1.148 204 P CA 2.279 65.308 63.100 -0.118 0.000 0.828 204 P CB 0.110 31.581 31.700 -0.381 0.000 0.783 205 G N -0.900 107.945 108.800 0.075 0.000 2.448 205 G HA2 -0.175 3.787 3.960 0.003 0.000 0.218 205 G HA3 -0.175 3.787 3.960 0.003 0.000 0.218 205 G C 1.173 176.109 174.900 0.060 0.000 1.135 205 G CA 0.481 45.609 45.100 0.046 0.000 0.784 205 G HN 0.176 nan 8.290 nan 0.000 0.543 206 D N 0.724 121.196 120.400 0.121 0.000 2.137 206 D HA -0.014 4.628 4.640 0.003 0.000 0.202 206 D C 2.592 178.935 176.300 0.071 0.000 0.970 206 D CA 0.233 54.295 54.000 0.103 0.000 0.837 206 D CB -0.086 40.816 40.800 0.170 0.000 0.981 206 D HN 0.328 nan 8.370 nan 0.000 0.475 207 I N 1.191 121.817 120.570 0.093 0.000 2.151 207 I HA -0.295 3.877 4.170 0.003 0.000 0.243 207 I C 2.495 178.627 176.117 0.025 0.000 1.080 207 I CA 1.180 62.517 61.300 0.061 0.000 1.339 207 I CB -0.273 37.795 38.000 0.113 0.000 1.039 207 I HN -0.014 nan 8.210 nan 0.000 0.409 208 K N 1.501 121.921 120.400 0.034 0.000 2.044 208 K HA -0.252 4.070 4.320 0.003 0.000 0.210 208 K C 2.189 178.789 176.600 -0.000 0.000 1.049 208 K CA 1.866 58.163 56.287 0.016 0.000 0.927 208 K CB -0.183 32.329 32.500 0.020 0.000 0.713 208 K HN 0.322 nan 8.250 nan 0.000 0.443 209 A N 1.116 123.938 122.820 0.003 0.000 1.972 209 A HA -0.121 4.201 4.320 0.003 0.000 0.219 209 A C 2.073 179.643 177.584 -0.023 0.000 1.169 209 A CA 1.439 53.472 52.037 -0.006 0.000 0.635 209 A CB -0.442 18.559 19.000 0.000 0.000 0.810 209 A HN 0.382 nan 8.150 nan 0.000 0.446 210 I N -0.543 120.006 120.570 -0.035 0.000 2.233 210 I HA -0.188 3.984 4.170 0.003 0.000 0.243 210 I C 2.246 178.309 176.117 -0.090 0.000 1.093 210 I CA 0.846 62.103 61.300 -0.072 0.000 1.380 210 I CB -0.284 37.661 38.000 -0.091 0.000 1.067 210 I HN 0.261 nan 8.210 nan 0.000 0.413 211 L N 0.345 121.523 121.223 -0.076 0.000 2.131 211 L HA -0.232 4.110 4.340 0.003 0.000 0.210 211 L C 1.919 178.760 176.870 -0.048 0.000 1.092 211 L CA 1.082 55.876 54.840 -0.077 0.000 0.759 211 L CB -0.770 41.254 42.059 -0.058 0.000 0.903 211 L HN 0.278 nan 8.230 nan 0.000 0.435 212 D N 0.471 120.853 120.400 -0.031 0.000 2.265 212 D HA -0.154 4.488 4.640 0.003 0.000 0.208 212 D C 1.841 178.134 176.300 -0.011 0.000 0.977 212 D CA 1.169 55.160 54.000 -0.015 0.000 0.871 212 D CB 0.014 40.809 40.800 -0.009 0.000 0.925 212 D HN 0.356 nan 8.370 nan 0.000 0.485 213 K N -0.280 120.103 120.400 -0.029 0.000 2.404 213 K HA 0.168 4.490 4.320 0.003 0.000 0.194 213 K C 0.544 177.131 176.600 -0.020 0.000 1.023 213 K CA -0.092 56.181 56.287 -0.024 0.000 1.094 213 K CB 0.709 33.178 32.500 -0.050 0.000 0.841 213 K HN 0.084 nan 8.250 nan 0.000 0.523 214 L N 1.515 122.718 121.223 -0.032 0.000 2.371 214 L HA 0.176 4.518 4.340 0.003 0.000 0.272 214 L C 0.570 177.495 176.870 0.092 0.000 1.124 214 L CA -0.495 54.322 54.840 -0.038 0.000 0.816 214 L CB 0.490 42.511 42.059 -0.063 0.000 1.129 214 L HN 0.204 nan 8.230 nan 0.000 0.448 215 H N 1.229 120.292 119.070 -0.012 0.000 2.745 215 H HA 0.053 4.611 4.556 0.003 0.000 0.373 215 H C -0.124 175.202 175.328 -0.003 0.000 1.226 215 H CA -0.585 55.462 56.048 -0.002 0.000 1.435 215 H CB 0.574 30.341 29.762 0.009 0.000 1.461 215 H HN 0.589 nan 8.280 nan 0.000 0.616 216 N N 0.465 119.241 118.700 0.127 0.000 2.444 216 N HA 0.061 4.803 4.740 0.003 0.000 0.255 216 N C -0.249 175.295 175.510 0.058 0.000 1.255 216 N CA -0.534 52.552 53.050 0.061 0.000 0.933 216 N CB 0.701 39.211 38.487 0.039 0.000 1.143 216 N HN 0.214 nan 8.380 nan 0.000 0.453 217 L N 1.156 122.367 121.223 -0.020 0.000 2.482 217 L HA 0.008 4.350 4.340 0.003 0.000 0.273 217 L C 1.090 178.036 176.870 0.127 0.000 1.228 217 L CA -0.196 54.587 54.840 -0.096 0.000 0.827 217 L CB 0.085 41.819 42.059 -0.543 0.000 1.099 217 L HN 0.634 nan 8.230 nan 0.000 0.494 218 N N 1.070 119.928 118.700 0.264 0.000 2.411 218 N HA -0.093 4.649 4.740 0.003 0.000 0.265 218 N C 0.832 176.537 175.510 0.325 0.000 1.266 218 N CA 0.279 53.523 53.050 0.323 0.000 0.889 218 N CB 0.928 39.676 38.487 0.435 0.000 1.069 218 N HN 0.668 nan 8.380 nan 0.000 0.476 219 S N 2.710 118.487 115.700 0.129 0.000 2.607 219 S HA 0.038 4.510 4.470 0.003 0.000 0.224 219 S C 1.074 175.653 174.600 -0.035 0.000 0.969 219 S CA -0.053 58.192 58.200 0.076 0.000 0.927 219 S CB 0.023 63.241 63.200 0.030 0.000 0.772 219 S HN 0.573 nan 8.310 nan 0.000 0.533 220 N N 0.472 119.072 118.700 -0.166 0.000 2.354 220 N HA 0.029 4.771 4.740 0.003 0.000 0.179 220 N C 0.638 175.880 175.510 -0.447 0.000 1.021 220 N CA 0.961 53.767 53.050 -0.408 0.000 0.887 220 N CB -0.043 37.982 38.487 -0.770 0.000 0.974 220 N HN 0.617 nan 8.380 nan 0.000 0.437 221 W N -0.321 120.893 121.300 -0.143 0.000 2.871 221 W HA 0.294 4.956 4.660 0.003 0.000 0.267 221 W C -0.143 176.010 176.519 -0.609 0.000 1.180 221 W CA -0.219 56.857 57.345 -0.448 0.000 1.463 221 W CB 0.026 29.037 29.460 -0.748 0.000 0.966 221 W HN -0.174 nan 8.180 nan 0.000 0.605 222 F N 1.259 121.320 119.950 0.184 0.000 2.495 222 F HA 0.443 4.972 4.527 0.004 0.000 0.327 222 F C -1.905 173.930 175.800 0.058 0.000 1.103 222 F CA -2.784 55.281 58.000 0.108 0.000 0.949 222 F CB 0.190 39.249 39.000 0.099 0.000 1.142 222 F HN -0.472 nan 8.300 nan 0.000 0.457 223 P HA -0.027 nan 4.420 nan 0.000 0.266 223 P C -0.593 176.776 177.300 0.116 0.000 1.193 223 P CA 0.032 63.202 63.100 0.117 0.000 0.770 223 P CB 0.493 32.251 31.700 0.097 0.000 0.836 224 E N 0.996 121.239 120.200 0.072 0.000 2.414 224 E HA 0.311 4.663 4.350 0.003 0.000 0.263 224 E C 1.465 178.097 176.600 0.053 0.000 1.000 224 E CA 1.738 58.171 56.400 0.057 0.000 0.914 224 E CB -0.430 29.289 29.700 0.031 0.000 0.948 224 E HN 0.706 nan 8.360 nan 0.000 0.444 225 G N 2.359 111.187 108.800 0.047 0.000 2.176 225 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 225 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 225 G C 0.256 175.181 174.900 0.041 0.000 0.979 225 G CA 0.189 45.312 45.100 0.039 0.000 0.641 225 G HN 0.485 nan 8.290 nan 0.000 0.530 226 S N 0.747 116.480 115.700 0.055 0.000 2.549 226 S HA 0.465 4.937 4.470 0.003 0.000 0.283 226 S C 0.467 175.060 174.600 -0.012 0.000 1.320 226 S CA 0.213 58.435 58.200 0.036 0.000 1.058 226 S CB 1.096 64.341 63.200 0.075 0.000 0.882 226 S HN 0.498 nan 8.310 nan 0.000 0.498 227 K N 3.155 123.542 120.400 -0.020 0.000 2.203 227 K HA 0.441 4.763 4.320 0.003 0.000 0.251 227 K C -2.658 173.917 176.600 -0.042 0.000 0.944 227 K CA -2.322 53.950 56.287 -0.025 0.000 0.829 227 K CB 0.914 33.405 32.500 -0.014 0.000 1.125 227 K HN 0.311 nan 8.250 nan 0.000 0.430 228 P HA -0.111 nan 4.420 nan 0.000 0.265 228 P C -0.582 176.780 177.300 0.103 0.000 1.193 228 P CA -0.044 63.057 63.100 0.002 0.000 0.765 228 P CB 0.253 32.026 31.700 0.121 0.000 0.823 229 F N 5.047 124.981 119.950 -0.028 0.000 2.578 229 F HA 0.130 4.659 4.527 0.004 0.000 0.381 229 F C -0.052 175.784 175.800 0.060 0.000 1.069 229 F CA -0.374 57.631 58.000 0.009 0.000 1.231 229 F CB -0.103 38.938 39.000 0.069 0.000 1.086 229 F HN 0.129 nan 8.300 nan 0.000 0.564 230 I N 8.887 129.294 120.570 -0.271 0.000 2.389 230 I HA 0.182 4.354 4.170 0.003 0.000 0.288 230 I C -1.017 174.848 176.117 -0.420 0.000 0.999 230 I CA -0.785 60.342 61.300 -0.289 0.000 1.129 230 I CB 0.871 38.793 38.000 -0.130 0.000 1.288 230 I HN 0.533 nan 8.210 nan 0.000 0.444 231 Y N 3.565 123.550 120.300 -0.525 0.000 2.350 231 Y HA 0.730 5.282 4.550 0.004 0.000 0.338 231 Y C -0.533 175.281 175.900 -0.143 0.000 0.961 231 Y CA -1.188 56.694 58.100 -0.362 0.000 1.100 231 Y CB 0.999 39.181 38.460 -0.463 0.000 1.179 231 Y HN 0.482 nan 8.280 nan 0.000 0.454 232 Q N 2.579 122.409 119.800 0.049 0.000 2.271 232 Q HA 0.202 4.544 4.340 0.003 0.000 0.258 232 Q C -0.675 175.355 176.000 0.051 0.000 0.936 232 Q CA -0.821 54.983 55.803 0.001 0.000 0.909 232 Q CB 2.014 30.750 28.738 -0.003 0.000 1.253 232 Q HN 0.714 nan 8.270 nan 0.000 0.440 233 E N 3.138 123.368 120.200 0.050 0.000 2.029 233 E HA 0.161 4.513 4.350 0.003 0.000 0.276 233 E C -1.354 175.277 176.600 0.052 0.000 1.163 233 E CA -0.132 56.360 56.400 0.153 0.000 0.909 233 E CB 0.415 30.223 29.700 0.180 0.000 1.046 233 E HN 0.305 nan 8.360 nan 0.000 0.406 234 V N 6.950 126.922 119.914 0.097 0.000 2.483 234 V HA 0.320 4.442 4.120 0.003 0.000 0.297 234 V C 0.064 176.215 176.094 0.094 0.000 1.027 234 V CA -0.708 61.567 62.300 -0.043 0.000 0.855 234 V CB 1.660 33.371 31.823 -0.188 0.000 0.995 234 V HN 0.579 nan 8.190 nan 0.000 0.424 235 I N 4.273 124.778 120.570 -0.109 0.000 2.281 235 I HA 0.343 4.515 4.170 0.003 0.000 0.293 235 I C -0.474 175.589 176.117 -0.090 0.000 1.085 235 I CA 0.245 61.384 61.300 -0.268 0.000 1.257 235 I CB 0.712 38.365 38.000 -0.578 0.000 1.430 235 I HN 0.583 nan 8.210 nan 0.000 0.489 236 D N 7.431 127.854 120.400 0.037 0.000 2.440 236 D HA 0.316 4.958 4.640 0.003 0.000 0.252 236 D C -0.035 176.305 176.300 0.067 0.000 1.180 236 D CA -0.330 53.694 54.000 0.041 0.000 0.894 236 D CB 1.141 41.980 40.800 0.066 0.000 1.111 236 D HN 0.393 nan 8.370 nan 0.000 0.544 237 L N 2.815 124.058 121.223 0.034 0.000 2.769 237 L HA 0.527 4.869 4.340 0.003 0.000 0.240 237 L C 1.082 177.982 176.870 0.050 0.000 1.163 237 L CA 0.037 54.910 54.840 0.055 0.000 0.962 237 L CB -0.095 41.985 42.059 0.034 0.000 1.258 237 L HN 0.653 nan 8.230 nan 0.000 0.513 238 G N -0.910 107.914 108.800 0.041 0.000 2.603 238 G HA2 0.145 4.107 3.960 0.003 0.000 0.686 238 G HA3 0.145 4.107 3.960 0.003 0.000 0.686 238 G C 0.503 175.414 174.900 0.019 0.000 1.286 238 G CA -0.441 44.679 45.100 0.034 0.000 0.871 238 G HN 0.424 nan 8.290 nan 0.000 0.568 239 G N -0.986 107.825 108.800 0.018 0.000 2.175 239 G HA2 -0.126 3.836 3.960 0.003 0.000 0.265 239 G HA3 -0.126 3.836 3.960 0.003 0.000 0.265 239 G C 0.344 175.255 174.900 0.018 0.000 0.979 239 G CA 1.991 47.100 45.100 0.014 0.000 0.663 239 G HN 1.289 nan 8.290 nan 0.000 0.533 240 E N -0.264 119.950 120.200 0.023 0.000 2.299 240 E HA 0.469 4.821 4.350 0.003 0.000 0.265 240 E C -1.470 175.150 176.600 0.033 0.000 0.911 240 E CA -1.699 54.722 56.400 0.036 0.000 0.789 240 E CB 2.012 31.739 29.700 0.044 0.000 1.246 240 E HN 0.005 nan 8.360 nan 0.000 0.427 241 P HA -0.008 nan 4.420 nan 0.000 0.219 241 P C 0.528 177.843 177.300 0.024 0.000 1.150 241 P CA 0.855 63.972 63.100 0.027 0.000 0.814 241 P CB 0.368 32.084 31.700 0.026 0.000 0.787 242 I N 0.779 121.365 120.570 0.027 0.000 2.441 242 I HA 0.132 4.304 4.170 0.003 0.000 0.287 242 I C 0.807 176.954 176.117 0.049 0.000 1.049 242 I CA -0.192 61.130 61.300 0.037 0.000 1.381 242 I CB 0.505 38.524 38.000 0.031 0.000 1.409 242 I HN -0.248 nan 8.210 nan 0.000 0.523 243 K N 3.898 124.331 120.400 0.054 0.000 2.259 243 K HA 0.300 4.622 4.320 0.003 0.000 0.249 243 K C 0.864 177.502 176.600 0.064 0.000 0.942 243 K CA -0.482 55.825 56.287 0.034 0.000 0.816 243 K CB 1.876 34.367 32.500 -0.016 0.000 1.155 243 K HN 0.669 nan 8.250 nan 0.000 0.428 244 S N 0.330 116.058 115.700 0.047 0.000 2.387 244 S HA -0.232 4.240 4.470 0.003 0.000 0.230 244 S C 1.812 176.292 174.600 -0.199 0.000 1.035 244 S CA 2.051 60.288 58.200 0.062 0.000 1.014 244 S CB -0.456 62.829 63.200 0.142 0.000 0.836 244 S HN 0.668 nan 8.310 nan 0.000 0.466 245 S N 2.305 117.685 115.700 -0.533 0.000 2.419 245 S HA -0.177 4.295 4.470 0.003 0.000 0.235 245 S C 1.254 175.444 174.600 -0.683 0.000 1.019 245 S CA 1.261 58.707 58.200 -1.257 0.000 0.982 245 S CB -0.814 61.980 63.200 -0.677 0.000 0.789 245 S HN 0.490 nan 8.310 nan 0.000 0.490 246 D N 0.479 120.710 120.400 -0.282 0.000 2.309 246 D HA -0.053 4.589 4.640 0.003 0.000 0.212 246 D C 0.586 176.664 176.300 -0.370 0.000 0.968 246 D CA 1.002 54.839 54.000 -0.271 0.000 0.882 246 D CB -0.282 40.354 40.800 -0.273 0.000 0.918 246 D HN 0.663 nan 8.370 nan 0.000 0.503 247 Y N -1.343 118.898 120.300 -0.099 0.000 2.481 247 Y HA 0.140 4.692 4.550 0.003 0.000 0.247 247 Y C 1.359 177.403 175.900 0.240 0.000 1.151 247 Y CA -0.487 57.651 58.100 0.063 0.000 1.238 247 Y CB 0.099 38.605 38.460 0.077 0.000 1.179 247 Y HN -0.179 nan 8.280 nan 0.000 0.524 248 F N -0.056 120.017 119.950 0.204 0.000 2.269 248 F HA -0.073 4.456 4.527 0.004 0.000 0.301 248 F C 2.296 178.257 175.800 0.268 0.000 1.082 248 F CA 1.004 59.130 58.000 0.210 0.000 1.360 248 F CB -1.253 37.820 39.000 0.122 0.000 1.041 248 F HN 0.121 nan 8.300 nan 0.000 0.512 249 G N -0.349 108.669 108.800 0.364 0.000 2.471 249 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 249 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 249 G C 1.555 176.598 174.900 0.238 0.000 1.125 249 G CA 0.652 45.919 45.100 0.278 0.000 0.775 249 G HN 0.284 nan 8.290 nan 0.000 0.548 250 N N 0.319 119.149 118.700 0.217 0.000 2.388 250 N HA 0.238 4.980 4.740 0.003 0.000 0.176 250 N C 1.058 176.573 175.510 0.008 0.000 1.062 250 N CA 0.971 54.081 53.050 0.101 0.000 0.895 250 N CB 1.202 39.763 38.487 0.123 0.000 1.018 250 N HN 0.449 nan 8.380 nan 0.000 0.456 251 G N -0.192 108.695 108.800 0.146 0.000 2.345 251 G HA2 0.131 4.093 3.960 0.003 0.000 0.285 251 G HA3 0.131 4.093 3.960 0.003 0.000 0.285 251 G C -1.305 173.797 174.900 0.336 0.000 1.297 251 G CA -0.932 44.202 45.100 0.057 0.000 0.875 251 G HN -0.050 nan 8.290 nan 0.000 0.506 252 R N -1.260 119.369 120.500 0.214 0.000 2.726 252 R HA 0.586 4.928 4.340 0.003 0.000 0.272 252 R C -0.551 175.867 176.300 0.198 0.000 1.097 252 R CA -0.248 55.963 56.100 0.185 0.000 1.198 252 R CB 0.970 31.336 30.300 0.109 0.000 1.114 252 R HN 0.338 nan 8.270 nan 0.000 0.550 253 V N 0.379 120.424 119.914 0.218 0.000 2.841 253 V HA 0.155 4.277 4.120 0.003 0.000 0.310 253 V C -0.037 176.178 176.094 0.201 0.000 1.090 253 V CA -1.061 61.385 62.300 0.242 0.000 0.930 253 V CB 2.098 34.135 31.823 0.356 0.000 1.014 253 V HN 0.974 nan 8.190 nan 0.000 0.425 254 T N 0.343 115.026 114.554 0.215 0.000 2.902 254 T HA 0.260 4.612 4.350 0.003 0.000 0.301 254 T C -0.107 174.692 174.700 0.164 0.000 1.012 254 T CA -0.160 62.067 62.100 0.211 0.000 1.151 254 T CB 0.850 69.862 68.868 0.241 0.000 0.946 254 T HN 0.694 nan 8.240 nan 0.000 0.542 255 E N 2.322 122.509 120.200 -0.022 0.000 2.042 255 E HA 0.326 4.678 4.350 0.003 0.000 0.260 255 E C -0.399 175.997 176.600 -0.340 0.000 0.975 255 E CA -1.059 55.276 56.400 -0.108 0.000 0.799 255 E CB -0.532 29.083 29.700 -0.142 0.000 1.131 255 E HN 0.672 nan 8.360 nan 0.000 0.423 256 F N 2.364 122.250 119.950 -0.108 0.000 2.502 256 F HA 0.035 4.564 4.527 0.004 0.000 0.298 256 F C 1.724 177.416 175.800 -0.179 0.000 1.111 256 F CA 0.651 58.574 58.000 -0.129 0.000 1.445 256 F CB 0.183 39.207 39.000 0.040 0.000 1.081 256 F HN 0.370 nan 8.300 nan 0.000 0.558 257 K N -0.806 119.554 120.400 -0.066 0.000 2.209 257 K HA -0.242 4.080 4.320 0.003 0.000 0.204 257 K C 1.778 178.149 176.600 -0.383 0.000 1.048 257 K CA 1.393 57.594 56.287 -0.144 0.000 0.940 257 K CB -0.425 32.014 32.500 -0.102 0.000 0.729 257 K HN 0.292 nan 8.250 nan 0.000 0.451 258 Y N 1.176 120.980 120.300 -0.827 0.000 2.089 258 Y HA -0.203 4.349 4.550 0.003 0.000 0.282 258 Y C 2.430 178.189 175.900 -0.234 0.000 1.139 258 Y CA 2.024 59.640 58.100 -0.807 0.000 1.123 258 Y CB -0.697 37.300 38.460 -0.770 0.000 0.980 258 Y HN 0.032 nan 8.280 nan 0.000 0.493 259 G N -0.660 108.099 108.800 -0.068 0.000 2.422 259 G HA2 -0.177 3.785 3.960 0.003 0.000 0.218 259 G HA3 -0.177 3.785 3.960 0.003 0.000 0.218 259 G C 1.758 176.666 174.900 0.012 0.000 1.140 259 G CA 0.788 45.884 45.100 -0.007 0.000 0.775 259 G HN 0.619 nan 8.290 nan 0.000 0.545 260 A N 0.957 123.798 122.820 0.035 0.000 1.877 260 A HA -0.001 4.321 4.320 0.003 0.000 0.216 260 A C 2.387 180.026 177.584 0.092 0.000 1.186 260 A CA 1.809 53.897 52.037 0.085 0.000 0.620 260 A CB -0.260 18.809 19.000 0.115 0.000 0.822 260 A HN 0.214 nan 8.150 nan 0.000 0.443 261 K N -0.834 119.646 120.400 0.132 0.000 2.062 261 K HA -0.035 4.287 4.320 0.003 0.000 0.205 261 K C 1.908 178.520 176.600 0.019 0.000 1.051 261 K CA 0.985 57.403 56.287 0.218 0.000 0.941 261 K CB -0.714 32.073 32.500 0.478 0.000 0.719 261 K HN 0.409 nan 8.250 nan 0.000 0.440 262 L N 1.077 122.241 121.223 -0.099 0.000 2.046 262 L HA -0.047 4.295 4.340 0.003 0.000 0.208 262 L C 2.158 178.840 176.870 -0.313 0.000 1.077 262 L CA 1.994 56.581 54.840 -0.421 0.000 0.747 262 L CB -1.115 40.666 42.059 -0.464 0.000 0.896 262 L HN 0.223 nan 8.230 nan 0.000 0.432 263 G N -1.952 106.743 108.800 -0.174 0.000 2.440 263 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 263 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 263 G C 1.442 176.186 174.900 -0.259 0.000 1.154 263 G CA 1.263 46.248 45.100 -0.191 0.000 0.767 263 G HN 0.427 nan 8.290 nan 0.000 0.552 264 T N 0.853 115.330 114.554 -0.128 0.000 2.746 264 T HA -0.121 4.231 4.350 0.003 0.000 0.267 264 T C 2.534 177.169 174.700 -0.109 0.000 1.039 264 T CA 1.274 63.341 62.100 -0.055 0.000 1.142 264 T CB -0.308 68.639 68.868 0.132 0.000 0.866 264 T HN 0.069 nan 8.240 nan 0.000 0.444 265 V N 1.810 121.638 119.914 -0.144 0.000 2.261 265 V HA -0.132 3.990 4.120 0.003 0.000 0.246 265 V C 2.506 178.420 176.094 -0.299 0.000 1.047 265 V CA 1.309 63.487 62.300 -0.203 0.000 1.015 265 V CB -0.542 31.071 31.823 -0.351 0.000 0.642 265 V HN 0.436 nan 8.190 nan 0.000 0.446 266 I N -0.023 120.321 120.570 -0.375 0.000 2.394 266 I HA -0.156 4.016 4.170 0.003 0.000 0.251 266 I C 2.502 178.422 176.117 -0.329 0.000 1.136 266 I CA 1.510 62.591 61.300 -0.365 0.000 1.425 266 I CB -1.082 36.695 38.000 -0.372 0.000 1.079 266 I HN 0.344 nan 8.210 nan 0.000 0.425 267 R N 1.112 121.356 120.500 -0.428 0.000 2.276 267 R HA -0.027 4.315 4.340 0.003 0.000 0.203 267 R C 0.340 176.426 176.300 -0.356 0.000 1.017 267 R CA 0.068 55.819 56.100 -0.580 0.000 1.010 267 R CB -0.026 29.475 30.300 -1.332 0.000 0.900 267 R HN 0.255 nan 8.270 nan 0.000 0.469 268 K N -0.709 119.572 120.400 -0.200 0.000 3.117 268 K HA -0.163 4.159 4.320 0.003 0.000 0.269 268 K C -0.953 175.762 176.600 0.192 0.000 1.098 268 K CA 0.448 56.718 56.287 -0.029 0.000 0.785 268 K CB -1.078 31.399 32.500 -0.038 0.000 1.242 268 K HN 0.143 nan 8.250 nan 0.000 0.491 269 W N 0.606 121.890 121.300 -0.026 0.000 2.332 269 W HA 0.326 4.988 4.660 0.003 0.000 0.351 269 W C 1.397 177.924 176.519 0.012 0.000 1.195 269 W CA -1.118 56.223 57.345 -0.007 0.000 1.334 269 W CB 0.146 29.604 29.460 -0.004 0.000 1.206 269 W HN 0.244 nan 8.180 nan 0.000 0.637 270 N N 0.148 118.985 118.700 0.229 0.000 2.714 270 N HA -0.211 4.531 4.740 0.003 0.000 0.250 270 N C 0.821 176.406 175.510 0.124 0.000 1.117 270 N CA 2.189 55.322 53.050 0.138 0.000 0.719 270 N CB -1.209 37.373 38.487 0.157 0.000 1.081 270 N HN 0.930 nan 8.380 nan 0.000 0.557 271 G N -1.710 107.161 108.800 0.119 0.000 2.168 271 G HA2 -0.327 3.635 3.960 0.003 0.000 0.263 271 G HA3 -0.327 3.635 3.960 0.003 0.000 0.263 271 G C -0.164 174.824 174.900 0.147 0.000 0.977 271 G CA 0.690 45.858 45.100 0.112 0.000 0.659 271 G HN 0.567 nan 8.290 nan 0.000 0.533 272 E N 0.634 120.922 120.200 0.147 0.000 2.349 272 E HA 0.546 4.898 4.350 0.003 0.000 0.265 272 E C 0.600 177.155 176.600 -0.076 0.000 1.064 272 E CA 0.149 56.642 56.400 0.154 0.000 0.886 272 E CB 1.115 30.939 29.700 0.205 0.000 1.036 272 E HN 0.749 nan 8.360 nan 0.000 0.413 273 K N 0.167 120.394 120.400 -0.288 0.000 2.555 273 K HA 0.366 4.688 4.320 0.003 0.000 0.279 273 K C 0.538 176.925 176.600 -0.355 0.000 0.986 273 K CA -0.796 55.259 56.287 -0.386 0.000 0.880 273 K CB 0.910 33.112 32.500 -0.495 0.000 1.474 273 K HN 0.212 nan 8.250 nan 0.000 0.433 274 M N 1.168 120.582 119.600 -0.309 0.000 2.374 274 M HA -0.137 4.345 4.480 0.003 0.000 0.264 274 M C 1.835 178.102 176.300 -0.054 0.000 1.067 274 M CA 1.866 56.998 55.300 -0.280 0.000 1.103 274 M CB -0.282 32.113 32.600 -0.342 0.000 1.402 274 M HN 0.853 nan 8.290 nan 0.000 0.444 275 S N -0.198 115.463 115.700 -0.066 0.000 2.419 275 S HA -0.162 4.310 4.470 0.003 0.000 0.233 275 S C 1.526 176.331 174.600 0.341 0.000 1.016 275 S CA 0.894 59.205 58.200 0.185 0.000 0.974 275 S CB -0.711 62.516 63.200 0.044 0.000 0.786 275 S HN 0.440 nan 8.310 nan 0.000 0.492 276 Y N 1.709 122.096 120.300 0.145 0.000 2.571 276 Y HA 0.298 4.850 4.550 0.003 0.000 0.294 276 Y C 1.814 177.897 175.900 0.305 0.000 1.141 276 Y CA -0.743 57.462 58.100 0.174 0.000 1.308 276 Y CB -0.867 37.708 38.460 0.192 0.000 1.002 276 Y HN 0.297 nan 8.280 nan 0.000 0.551 277 L N -0.176 121.206 121.223 0.265 0.000 2.622 277 L HA -0.126 4.216 4.340 0.003 0.000 0.233 277 L C 2.344 179.112 176.870 -0.171 0.000 1.156 277 L CA 0.625 55.454 54.840 -0.018 0.000 0.866 277 L CB -0.364 41.438 42.059 -0.428 0.000 0.980 277 L HN 0.102 nan 8.230 nan 0.000 0.448 278 K N 1.973 122.086 120.400 -0.477 0.000 2.074 278 K HA -0.228 4.094 4.320 0.003 0.000 0.209 278 K C 1.268 177.597 176.600 -0.451 0.000 1.048 278 K CA 2.080 57.692 56.287 -1.126 0.000 0.926 278 K CB -0.074 31.886 32.500 -0.900 0.000 0.713 278 K HN 0.622 nan 8.250 nan 0.000 0.444 279 N N -0.951 117.670 118.700 -0.131 0.000 2.321 279 N HA -0.030 4.712 4.740 0.003 0.000 0.242 279 N C -0.288 175.261 175.510 0.066 0.000 1.141 279 N CA -0.737 52.286 53.050 -0.044 0.000 0.864 279 N CB -0.034 38.431 38.487 -0.038 0.000 1.100 279 N HN 0.195 nan 8.380 nan 0.000 0.510 280 W N 1.764 122.875 121.300 -0.315 0.000 2.293 280 W HA 0.189 4.851 4.660 0.003 0.000 0.342 280 W C 0.603 176.781 176.519 -0.568 0.000 1.274 280 W CA 1.937 58.871 57.345 -0.685 0.000 1.290 280 W CB 0.578 29.532 29.460 -0.843 0.000 1.176 280 W HN 0.495 nan 8.180 nan 0.000 0.570 281 G N 3.609 111.663 108.800 -1.242 0.000 2.395 281 G HA2 -0.280 3.682 3.960 0.003 0.000 0.201 281 G HA3 -0.280 3.682 3.960 0.003 0.000 0.201 281 G C 0.440 174.904 174.900 -0.728 0.000 1.206 281 G CA 0.068 44.520 45.100 -1.081 0.000 1.210 281 G HN 0.517 nan 8.290 nan 0.000 0.557 282 E N 0.714 120.780 120.200 -0.223 0.000 2.209 282 E HA -0.006 4.346 4.350 0.003 0.000 0.196 282 E C 2.498 178.991 176.600 -0.179 0.000 0.993 282 E CA 1.168 57.511 56.400 -0.096 0.000 0.819 282 E CB -0.422 29.306 29.700 0.046 0.000 0.745 282 E HN 0.697 nan 8.360 nan 0.000 0.477 283 G N 0.173 108.863 108.800 -0.185 0.000 2.462 283 G HA2 -0.224 3.738 3.960 0.003 0.000 0.220 283 G HA3 -0.224 3.738 3.960 0.003 0.000 0.220 283 G C 0.547 175.308 174.900 -0.231 0.000 1.121 283 G CA 0.350 45.359 45.100 -0.152 0.000 0.758 283 G HN 0.276 nan 8.290 nan 0.000 0.559 284 W N 0.051 120.923 121.300 -0.714 0.000 3.388 284 W HA 0.450 5.112 4.660 0.003 0.000 0.324 284 W C 1.653 177.745 176.519 -0.711 0.000 1.250 284 W CA -0.261 56.580 57.345 -0.841 0.000 1.809 284 W CB -0.022 28.600 29.460 -1.395 0.000 1.083 284 W HN 0.317 nan 8.180 nan 0.000 0.685 285 G N -0.765 107.855 108.800 -0.301 0.000 2.141 285 G HA2 -0.292 3.670 3.960 0.003 0.000 0.242 285 G HA3 -0.292 3.670 3.960 0.003 0.000 0.242 285 G C 0.083 175.053 174.900 0.116 0.000 0.982 285 G CA -0.483 44.571 45.100 -0.077 0.000 0.662 285 G HN -0.005 nan 8.290 nan 0.000 0.527 286 F N 1.205 121.114 119.950 -0.067 0.000 2.399 286 F HA 0.661 5.190 4.527 0.003 0.000 0.313 286 F C 1.580 177.436 175.800 0.094 0.000 1.202 286 F CA -1.361 56.614 58.000 -0.042 0.000 1.192 286 F CB 0.232 39.073 39.000 -0.265 0.000 1.256 286 F HN 0.334 nan 8.300 nan 0.000 0.558 287 M N 1.175 121.013 119.600 0.397 0.000 2.167 287 M HA 0.373 4.855 4.480 0.003 0.000 0.300 287 M C -2.552 173.928 176.300 0.301 0.000 1.171 287 M CA -1.387 54.128 55.300 0.358 0.000 1.171 287 M CB -0.445 32.410 32.600 0.425 0.000 1.396 287 M HN 0.149 nan 8.290 nan 0.000 0.466 288 P HA 0.002 nan 4.420 nan 0.000 0.266 288 P C 0.226 177.457 177.300 -0.115 0.000 1.195 288 P CA 0.157 63.265 63.100 0.014 0.000 0.768 288 P CB 0.760 32.386 31.700 -0.123 0.000 0.838 289 S N 2.585 118.181 115.700 -0.173 0.000 2.387 289 S HA -0.203 4.269 4.470 0.003 0.000 0.230 289 S C 1.312 175.680 174.600 -0.388 0.000 1.035 289 S CA 1.986 59.852 58.200 -0.556 0.000 1.014 289 S CB -0.866 62.121 63.200 -0.355 0.000 0.836 289 S HN 0.629 nan 8.310 nan 0.000 0.466 290 D N -0.404 119.844 120.400 -0.254 0.000 2.363 290 D HA -0.010 4.632 4.640 0.003 0.000 0.226 290 D C 1.539 177.700 176.300 -0.232 0.000 1.020 290 D CA 0.304 54.179 54.000 -0.209 0.000 0.892 290 D CB -0.203 40.484 40.800 -0.189 0.000 0.900 290 D HN 0.293 nan 8.370 nan 0.000 0.531 291 R N -0.135 120.185 120.500 -0.299 0.000 2.419 291 R HA 0.388 4.731 4.340 0.003 0.000 0.235 291 R C 0.331 176.563 176.300 -0.113 0.000 0.899 291 R CA 0.037 55.965 56.100 -0.287 0.000 1.048 291 R CB 0.320 30.150 30.300 -0.783 0.000 1.182 291 R HN 0.170 nan 8.270 nan 0.000 0.544 292 A N 2.384 125.114 122.820 -0.151 0.000 2.366 292 A HA 0.340 4.662 4.320 0.003 0.000 0.272 292 A C -0.162 177.386 177.584 -0.060 0.000 1.135 292 A CA -0.258 51.724 52.037 -0.090 0.000 0.804 292 A CB 0.392 19.291 19.000 -0.169 0.000 1.064 292 A HN 0.115 nan 8.150 nan 0.000 0.499 293 L N 5.754 126.977 121.223 -0.000 0.000 2.276 293 L HA 0.573 4.915 4.340 0.003 0.000 0.286 293 L C -0.214 176.662 176.870 0.010 0.000 1.024 293 L CA -0.172 54.674 54.840 0.010 0.000 0.826 293 L CB 0.721 42.754 42.059 -0.045 0.000 1.211 293 L HN 0.650 nan 8.230 nan 0.000 0.422 294 V N 3.374 123.223 119.914 -0.109 0.000 2.994 294 V HA 0.847 4.969 4.120 0.003 0.000 0.318 294 V C -0.751 175.260 176.094 -0.139 0.000 1.085 294 V CA -0.651 61.392 62.300 -0.429 0.000 0.998 294 V CB 1.920 33.147 31.823 -0.992 0.000 1.063 294 V HN 0.732 nan 8.190 nan 0.000 0.447 295 F N -0.984 118.762 119.950 -0.339 0.000 2.765 295 F HA 0.695 5.224 4.527 0.003 0.000 0.313 295 F C -0.128 175.703 175.800 0.052 0.000 1.136 295 F CA -0.833 57.099 58.000 -0.114 0.000 0.952 295 F CB 0.475 39.413 39.000 -0.104 0.000 1.268 295 F HN 0.266 nan 8.300 nan 0.000 0.441 296 V N 0.119 120.177 119.914 0.240 0.000 2.331 296 V HA 0.022 4.144 4.120 0.003 0.000 0.242 296 V C 0.308 176.582 176.094 0.300 0.000 1.034 296 V CA 2.019 64.445 62.300 0.210 0.000 1.027 296 V CB -0.508 31.390 31.823 0.125 0.000 0.667 296 V HN 0.918 nan 8.190 nan 0.000 0.457 297 D N -0.263 120.399 120.400 0.437 0.000 2.523 297 D HA 0.328 4.970 4.640 0.003 0.000 0.236 297 D C -0.921 175.614 176.300 0.393 0.000 1.094 297 D CA -0.657 53.591 54.000 0.413 0.000 0.942 297 D CB 1.763 42.759 40.800 0.326 0.000 1.447 297 D HN 0.303 nan 8.370 nan 0.000 0.479 298 N N -1.618 117.219 118.700 0.229 0.000 2.701 298 N HA 0.088 4.830 4.740 0.003 0.000 0.290 298 N C 1.192 176.620 175.510 -0.137 0.000 1.338 298 N CA -0.522 52.514 53.050 -0.023 0.000 0.799 298 N CB 0.379 38.688 38.487 -0.296 0.000 1.491 298 N HN 0.606 nan 8.380 nan 0.000 0.540 299 H N -1.125 117.771 119.070 -0.290 0.000 2.457 299 H HA -0.047 4.511 4.556 0.003 0.000 0.297 299 H C -0.210 174.733 175.328 -0.641 0.000 1.092 299 H CA 1.356 56.954 56.048 -0.750 0.000 1.309 299 H CB -0.040 28.938 29.762 -1.306 0.000 1.382 299 H HN 0.487 nan 8.280 nan 0.000 0.535 300 D N 1.469 121.361 120.400 -0.847 0.000 2.106 300 D HA -0.127 4.515 4.640 0.003 0.000 0.203 300 D C 2.004 178.257 176.300 -0.078 0.000 0.977 300 D CA 1.503 55.263 54.000 -0.401 0.000 0.844 300 D CB -0.275 40.379 40.800 -0.243 0.000 1.002 300 D HN 0.590 nan 8.370 nan 0.000 0.461 301 N N 1.046 119.754 118.700 0.013 0.000 2.494 301 N HA -0.147 4.595 4.740 0.003 0.000 0.182 301 N C 1.476 177.075 175.510 0.150 0.000 1.076 301 N CA 0.602 53.733 53.050 0.135 0.000 0.908 301 N CB -0.719 37.901 38.487 0.222 0.000 0.967 301 N HN 0.351 nan 8.380 nan 0.000 0.449 302 Q N 0.690 120.549 119.800 0.099 0.000 2.436 302 Q HA -0.064 4.278 4.340 0.003 0.000 0.209 302 Q C 0.819 176.994 176.000 0.290 0.000 0.965 302 Q CA 0.775 56.684 55.803 0.175 0.000 0.910 302 Q CB -0.149 28.678 28.738 0.149 0.000 0.980 302 Q HN 0.609 nan 8.270 nan 0.000 0.491 303 R N -1.232 119.380 120.500 0.188 0.000 2.629 303 R HA 0.439 4.781 4.340 0.003 0.000 0.408 303 R C 0.624 177.130 176.300 0.342 0.000 1.057 303 R CA 0.061 56.330 56.100 0.282 0.000 1.119 303 R CB 0.494 30.759 30.300 -0.059 0.000 1.403 303 R HN 0.190 nan 8.270 nan 0.000 0.576 304 G N 0.735 109.704 108.800 0.281 0.000 2.159 304 G HA2 -0.282 3.680 3.960 0.003 0.000 0.256 304 G HA3 -0.282 3.680 3.960 0.003 0.000 0.256 304 G C -0.098 174.913 174.900 0.185 0.000 0.977 304 G CA 0.189 45.429 45.100 0.234 0.000 0.652 304 G HN 0.547 nan 8.290 nan 0.000 0.531 305 H N -0.036 119.110 119.070 0.126 0.000 2.505 305 H HA 0.477 5.035 4.556 0.003 0.000 0.358 305 H C 1.370 176.719 175.328 0.034 0.000 1.304 305 H CA 0.505 56.622 56.048 0.116 0.000 1.393 305 H CB 1.124 31.028 29.762 0.238 0.000 1.591 305 H HN 1.118 nan 8.280 nan 0.000 0.595 306 G N -0.076 108.787 108.800 0.105 0.000 2.527 306 G HA2 -0.339 3.623 3.960 0.003 0.000 0.268 306 G HA3 -0.339 3.623 3.960 0.003 0.000 0.268 306 G C 0.947 175.797 174.900 -0.084 0.000 1.175 306 G CA 0.736 45.815 45.100 -0.035 0.000 0.962 306 G HN 0.732 nan 8.290 nan 0.000 0.560 307 A N 0.191 122.932 122.820 -0.133 0.000 2.119 307 A HA 0.531 4.853 4.320 0.003 0.000 0.216 307 A C 2.864 180.440 177.584 -0.012 0.000 1.152 307 A CA 2.029 54.002 52.037 -0.106 0.000 0.708 307 A CB -0.978 17.937 19.000 -0.142 0.000 0.805 307 A HN 2.947 nan 8.150 nan 0.000 0.460 308 G N -0.884 107.940 108.800 0.041 0.000 2.583 308 G HA2 0.271 4.233 3.960 0.003 0.000 0.292 308 G HA3 0.271 4.233 3.960 0.003 0.000 0.292 308 G C 1.093 176.060 174.900 0.111 0.000 1.203 308 G CA 0.497 45.652 45.100 0.091 0.000 0.987 308 G HN 2.553 nan 8.290 nan 0.000 0.554 309 G N -2.666 106.200 108.800 0.111 0.000 3.233 309 G HA2 0.484 4.446 3.960 0.003 0.000 0.686 309 G HA3 0.484 4.446 3.960 0.003 0.000 0.686 309 G C 0.682 175.678 174.900 0.161 0.000 1.153 309 G CA 0.803 45.980 45.100 0.128 0.000 0.853 309 G HN 2.358 nan 8.290 nan 0.000 0.582 310 A N 1.535 124.468 122.820 0.188 0.000 2.067 310 A HA 0.233 4.555 4.320 0.003 0.000 0.219 310 A C 2.612 180.396 177.584 0.333 0.000 1.158 310 A CA 2.658 54.852 52.037 0.261 0.000 0.661 310 A CB -0.358 18.798 19.000 0.261 0.000 0.801 310 A HN 2.282 nan 8.150 nan 0.000 0.452 311 S N -0.604 115.261 115.700 0.274 0.000 2.527 311 S HA 0.144 4.616 4.470 0.003 0.000 0.222 311 S C 0.678 175.266 174.600 -0.021 0.000 0.985 311 S CA -0.321 57.923 58.200 0.073 0.000 0.921 311 S CB -0.398 62.867 63.200 0.107 0.000 0.772 311 S HN 0.246 nan 8.310 nan 0.000 0.529 312 I N 3.047 123.663 120.570 0.077 0.000 2.741 312 I HA 0.085 4.257 4.170 0.003 0.000 0.288 312 I C 0.333 176.492 176.117 0.070 0.000 1.192 312 I CA -0.064 61.292 61.300 0.094 0.000 1.426 312 I CB -0.568 37.524 38.000 0.153 0.000 1.367 312 I HN 0.337 nan 8.210 nan 0.000 0.563 313 L N 7.057 128.336 121.223 0.094 0.000 2.312 313 L HA 0.460 4.802 4.340 0.003 0.000 0.281 313 L C 0.621 177.631 176.870 0.232 0.000 1.070 313 L CA -0.231 54.694 54.840 0.143 0.000 0.805 313 L CB 1.548 43.706 42.059 0.165 0.000 1.174 313 L HN 0.791 nan 8.230 nan 0.000 0.434 314 T N -1.787 112.767 114.554 0.000 0.000 2.778 314 T HA 0.321 4.673 4.350 0.003 0.000 0.293 314 T C 0.770 174.980 174.700 -0.817 0.000 1.144 314 T CA -0.645 61.198 62.100 -0.429 0.000 1.010 314 T CB 0.773 69.503 68.868 -0.230 0.000 1.325 314 T HN 0.417 nan 8.240 nan 0.000 0.515 315 F N -1.000 118.399 119.950 -0.917 0.000 2.307 315 F HA 0.121 4.650 4.527 0.003 0.000 0.301 315 F C 1.645 177.235 175.800 -0.350 0.000 1.076 315 F CA 0.202 57.809 58.000 -0.655 0.000 1.383 315 F CB -1.091 37.580 39.000 -0.547 0.000 1.055 315 F HN 0.573 nan 8.300 nan 0.000 0.526 316 W N 1.248 122.069 121.300 -0.798 0.000 2.392 316 W HA -0.081 4.581 4.660 0.003 0.000 0.279 316 W C 0.682 177.083 176.519 -0.198 0.000 1.225 316 W CA 0.757 57.818 57.345 -0.474 0.000 1.233 316 W CB -0.171 28.964 29.460 -0.542 0.000 1.122 316 W HN -0.054 nan 8.180 nan 0.000 0.561 317 D N -0.033 120.389 120.400 0.035 0.000 2.970 317 D HA 0.245 4.887 4.640 0.003 0.000 0.282 317 D C 1.232 177.592 176.300 0.100 0.000 1.291 317 D CA 0.100 54.136 54.000 0.060 0.000 0.967 317 D CB 0.639 41.460 40.800 0.034 0.000 1.017 317 D HN 0.014 nan 8.370 nan 0.000 0.512 318 A N 1.311 124.199 122.820 0.114 0.000 1.883 318 A HA -0.236 4.086 4.320 0.003 0.000 0.217 318 A C 2.166 179.871 177.584 0.203 0.000 1.186 318 A CA 1.256 53.396 52.037 0.173 0.000 0.624 318 A CB -0.185 18.905 19.000 0.150 0.000 0.822 318 A HN 0.325 nan 8.150 nan 0.000 0.444 319 R N -0.330 120.256 120.500 0.142 0.000 2.062 319 R HA -0.038 4.304 4.340 0.003 0.000 0.231 319 R C 2.005 178.377 176.300 0.118 0.000 1.136 319 R CA 1.626 57.806 56.100 0.133 0.000 0.948 319 R CB -0.412 29.945 30.300 0.095 0.000 0.845 319 R HN 0.507 nan 8.270 nan 0.000 0.430 320 L N -0.342 120.926 121.223 0.075 0.000 2.141 320 L HA -0.170 4.172 4.340 0.003 0.000 0.209 320 L C 2.397 179.293 176.870 0.044 0.000 1.094 320 L CA 1.067 55.914 54.840 0.012 0.000 0.763 320 L CB -0.639 41.391 42.059 -0.049 0.000 0.908 320 L HN 0.280 nan 8.230 nan 0.000 0.437 321 Y N 1.392 121.687 120.300 -0.007 0.000 2.145 321 Y HA -0.274 4.278 4.550 0.003 0.000 0.286 321 Y C 2.572 178.496 175.900 0.040 0.000 1.145 321 Y CA 1.635 59.747 58.100 0.020 0.000 1.148 321 Y CB -0.113 38.387 38.460 0.067 0.000 0.981 321 Y HN -0.012 nan 8.280 nan 0.000 0.507 322 K N -0.542 119.937 120.400 0.132 0.000 2.097 322 K HA -0.197 4.125 4.320 0.003 0.000 0.206 322 K C 2.089 178.637 176.600 -0.087 0.000 1.049 322 K CA 1.914 58.258 56.287 0.094 0.000 0.933 322 K CB -0.224 32.452 32.500 0.294 0.000 0.717 322 K HN 0.398 nan 8.250 nan 0.000 0.442 323 M N 0.097 119.584 119.600 -0.190 0.000 2.086 323 M HA -0.151 4.331 4.480 0.003 0.000 0.261 323 M C 2.409 178.486 176.300 -0.372 0.000 1.067 323 M CA 1.674 56.670 55.300 -0.507 0.000 1.116 323 M CB -0.295 32.140 32.600 -0.275 0.000 1.348 323 M HN 0.197 nan 8.290 nan 0.000 0.407 324 A N -0.205 122.444 122.820 -0.285 0.000 1.902 324 A HA -0.099 4.223 4.320 0.003 0.000 0.217 324 A C 2.248 179.729 177.584 -0.172 0.000 1.181 324 A CA 1.618 53.498 52.037 -0.261 0.000 0.623 324 A CB -1.018 17.847 19.000 -0.225 0.000 0.818 324 A HN 0.290 nan 8.150 nan 0.000 0.443 325 V N -0.010 119.752 119.914 -0.253 0.000 2.343 325 V HA -0.178 3.944 4.120 0.003 0.000 0.247 325 V C 2.813 178.877 176.094 -0.049 0.000 1.051 325 V CA 1.902 64.097 62.300 -0.174 0.000 1.036 325 V CB -1.452 30.195 31.823 -0.293 0.000 0.654 325 V HN 0.619 nan 8.190 nan 0.000 0.451 326 G N -0.829 107.927 108.800 -0.073 0.000 2.446 326 G HA2 -0.333 3.629 3.960 0.003 0.000 0.217 326 G HA3 -0.333 3.629 3.960 0.003 0.000 0.217 326 G C 1.585 176.548 174.900 0.105 0.000 1.168 326 G CA 1.107 46.206 45.100 -0.000 0.000 0.771 326 G HN 0.500 nan 8.290 nan 0.000 0.551 327 F N 0.901 120.821 119.950 -0.050 0.000 2.102 327 F HA -0.021 4.508 4.527 0.003 0.000 0.298 327 F C 2.678 178.538 175.800 0.101 0.000 1.105 327 F CA 2.096 60.075 58.000 -0.034 0.000 1.239 327 F CB -0.119 38.571 39.000 -0.516 0.000 0.991 327 F HN 0.166 nan 8.300 nan 0.000 0.474 328 M N 0.127 119.827 119.600 0.165 0.000 2.082 328 M HA -0.256 4.226 4.480 0.003 0.000 0.258 328 M C 1.883 178.256 176.300 0.120 0.000 1.069 328 M CA 2.019 57.460 55.300 0.236 0.000 1.102 328 M CB -0.475 32.293 32.600 0.280 0.000 1.336 328 M HN 0.332 nan 8.290 nan 0.000 0.404 329 L N -0.162 121.097 121.223 0.060 0.000 2.291 329 L HA -0.046 4.296 4.340 0.003 0.000 0.214 329 L C 2.614 179.544 176.870 0.099 0.000 1.120 329 L CA 0.696 55.561 54.840 0.041 0.000 0.799 329 L CB -0.672 41.394 42.059 0.012 0.000 0.925 329 L HN 0.429 nan 8.230 nan 0.000 0.446 330 A N -1.895 120.964 122.820 0.067 0.000 2.021 330 A HA -0.093 4.229 4.320 0.003 0.000 0.216 330 A C 1.203 179.032 177.584 0.409 0.000 1.163 330 A CA 0.389 52.540 52.037 0.189 0.000 0.676 330 A CB -0.376 18.554 19.000 -0.117 0.000 0.818 330 A HN 0.312 nan 8.150 nan 0.000 0.453 331 H N 0.505 119.650 119.070 0.125 0.000 2.525 331 H HA 0.221 4.779 4.556 0.003 0.000 0.339 331 H C -1.831 173.567 175.328 0.116 0.000 1.109 331 H CA -1.496 54.581 56.048 0.048 0.000 1.352 331 H CB 1.637 31.210 29.762 -0.314 0.000 1.461 331 H HN 0.068 nan 8.280 nan 0.000 0.533 332 P HA -0.127 nan 4.420 nan 0.000 0.230 332 P C 0.170 177.536 177.300 0.110 0.000 1.158 332 P CA 0.532 63.620 63.100 -0.020 0.000 0.769 332 P CB -0.204 31.443 31.700 -0.088 0.000 0.807 333 Y N 2.355 122.800 120.300 0.241 0.000 2.544 333 Y HA 0.346 4.898 4.550 0.003 0.000 0.330 333 Y C 1.105 177.043 175.900 0.063 0.000 1.136 333 Y CA 1.359 59.562 58.100 0.172 0.000 1.417 333 Y CB -0.306 38.285 38.460 0.218 0.000 1.229 333 Y HN 0.311 nan 8.280 nan 0.000 0.532 334 G N 4.659 113.121 108.800 -0.562 0.000 2.795 334 G HA2 -0.272 3.690 3.960 0.003 0.000 0.664 334 G HA3 -0.272 3.690 3.960 0.003 0.000 0.664 334 G C -1.468 173.337 174.900 -0.159 0.000 1.381 334 G CA -0.463 44.365 45.100 -0.453 0.000 0.853 334 G HN 0.865 nan 8.290 nan 0.000 0.545 335 F N 2.012 121.832 119.950 -0.217 0.000 2.405 335 F HA 0.626 5.155 4.527 0.003 0.000 0.355 335 F C 1.244 176.949 175.800 -0.159 0.000 1.121 335 F CA 0.218 58.124 58.000 -0.157 0.000 1.112 335 F CB 1.438 40.371 39.000 -0.112 0.000 1.126 335 F HN 0.777 nan 8.300 nan 0.000 0.481 336 T N 4.282 118.489 114.554 -0.578 0.000 2.806 336 T HA 0.420 4.772 4.350 0.003 0.000 0.290 336 T C -0.377 174.186 174.700 -0.228 0.000 0.966 336 T CA -0.890 61.017 62.100 -0.322 0.000 1.060 336 T CB 1.356 70.060 68.868 -0.273 0.000 0.927 336 T HN 0.768 nan 8.240 nan 0.000 0.485 337 R N 2.460 122.930 120.500 -0.050 0.000 2.437 337 R HA 0.603 4.945 4.340 0.003 0.000 0.310 337 R C -1.543 174.815 176.300 0.096 0.000 0.955 337 R CA -0.725 55.387 56.100 0.019 0.000 0.851 337 R CB 1.490 31.781 30.300 -0.015 0.000 1.161 337 R HN 0.595 nan 8.270 nan 0.000 0.446 338 V N 5.598 125.591 119.914 0.131 0.000 2.427 338 V HA 0.304 4.426 4.120 0.003 0.000 0.286 338 V C 0.225 176.456 176.094 0.228 0.000 1.034 338 V CA -0.738 61.678 62.300 0.194 0.000 0.893 338 V CB 1.470 33.438 31.823 0.242 0.000 0.982 338 V HN 0.802 nan 8.190 nan 0.000 0.452 339 M N 4.358 124.121 119.600 0.272 0.000 2.235 339 M HA 0.453 4.935 4.480 0.003 0.000 0.351 339 M C -0.058 176.393 176.300 0.252 0.000 1.178 339 M CA 0.751 56.206 55.300 0.257 0.000 1.143 339 M CB 1.314 34.084 32.600 0.283 0.000 1.530 339 M HN 0.654 nan 8.290 nan 0.000 0.461 340 S N 2.792 118.595 115.700 0.172 0.000 2.647 340 S HA 0.790 5.262 4.470 0.003 0.000 0.300 340 S C -1.165 173.587 174.600 0.254 0.000 1.129 340 S CA -0.612 57.720 58.200 0.221 0.000 1.029 340 S CB 0.737 64.039 63.200 0.170 0.000 1.007 340 S HN 0.825 nan 8.310 nan 0.000 0.484 341 S N 2.747 118.579 115.700 0.221 0.000 2.759 341 S HA 0.780 5.252 4.470 0.003 0.000 0.310 341 S C -1.336 173.390 174.600 0.210 0.000 1.123 341 S CA -0.695 57.600 58.200 0.159 0.000 0.959 341 S CB 0.849 64.032 63.200 -0.028 0.000 1.172 341 S HN 0.767 nan 8.310 nan 0.000 0.539 342 Y N -0.765 119.641 120.300 0.177 0.000 2.562 342 Y HA 0.740 5.292 4.550 0.003 0.000 0.343 342 Y C -0.235 175.674 175.900 0.015 0.000 1.025 342 Y CA -1.402 56.656 58.100 -0.070 0.000 1.082 342 Y CB 0.636 38.881 38.460 -0.358 0.000 1.264 342 Y HN 0.373 nan 8.280 nan 0.000 0.478 343 R N 1.393 121.957 120.500 0.106 0.000 2.490 343 R HA 0.381 4.723 4.340 0.003 0.000 0.278 343 R C -1.447 175.185 176.300 0.553 0.000 1.069 343 R CA -0.331 55.891 56.100 0.203 0.000 1.080 343 R CB 0.847 31.143 30.300 -0.007 0.000 1.030 343 R HN 0.983 nan 8.270 nan 0.000 0.491 344 W N 1.776 123.331 121.300 0.424 0.000 3.083 344 W HA 0.461 5.123 4.660 0.004 0.000 0.333 344 W C -2.545 174.139 176.519 0.275 0.000 1.217 344 W CA -2.454 55.064 57.345 0.288 0.000 1.170 344 W CB 0.368 29.988 29.460 0.266 0.000 1.437 344 W HN 0.310 nan 8.180 nan 0.000 0.557 345 P HA 0.112 nan 4.420 nan 0.000 0.249 345 P C -0.230 177.033 177.300 -0.062 0.000 1.737 345 P CA 0.041 63.152 63.100 0.019 0.000 1.128 345 P CB 0.137 31.871 31.700 0.057 0.000 1.942 346 R N 2.154 122.406 120.500 -0.413 0.000 2.538 346 R HA 0.069 4.411 4.340 0.003 0.000 0.282 346 R C -0.526 175.656 176.300 -0.198 0.000 1.009 346 R CA 0.554 56.389 56.100 -0.440 0.000 1.063 346 R CB 0.019 29.786 30.300 -0.889 0.000 0.945 346 R HN 0.429 nan 8.270 nan 0.000 0.414 347 Y N 3.631 123.724 120.300 -0.344 0.000 2.307 347 Y HA 0.255 4.807 4.550 0.003 0.000 0.323 347 Y C -1.412 174.341 175.900 -0.245 0.000 1.100 347 Y CA -0.880 57.111 58.100 -0.182 0.000 1.140 347 Y CB 0.836 39.266 38.460 -0.050 0.000 1.159 347 Y HN 0.405 nan 8.280 nan 0.000 0.436 348 F N 4.267 124.026 119.950 -0.317 0.000 2.404 348 F HA 0.455 4.984 4.527 0.003 0.000 0.345 348 F C 0.150 175.818 175.800 -0.220 0.000 1.110 348 F CA -0.250 57.642 58.000 -0.180 0.000 1.130 348 F CB 1.407 40.309 39.000 -0.163 0.000 1.129 348 F HN 0.436 nan 8.300 nan 0.000 0.500 349 E N 2.411 122.689 120.200 0.129 0.000 2.281 349 E HA 0.267 4.619 4.350 0.003 0.000 0.266 349 E C -0.808 175.869 176.600 0.127 0.000 0.893 349 E CA -0.593 55.877 56.400 0.116 0.000 0.798 349 E CB 0.702 30.520 29.700 0.197 0.000 1.245 349 E HN 0.738 nan 8.360 nan 0.000 0.410 350 N N 3.089 121.844 118.700 0.091 0.000 2.740 350 N HA -0.276 4.466 4.740 0.003 0.000 0.248 350 N C 0.617 176.183 175.510 0.093 0.000 1.062 350 N CA 0.609 53.704 53.050 0.075 0.000 0.704 350 N CB -0.740 37.790 38.487 0.071 0.000 0.968 350 N HN 0.922 nan 8.380 nan 0.000 0.547 351 G N -0.793 108.075 108.800 0.114 0.000 2.245 351 G HA2 -0.395 3.567 3.960 0.003 0.000 0.264 351 G HA3 -0.395 3.567 3.960 0.003 0.000 0.264 351 G C 0.083 175.161 174.900 0.297 0.000 0.985 351 G CA 0.973 46.150 45.100 0.129 0.000 0.625 351 G HN 0.493 nan 8.290 nan 0.000 0.536 352 K N 0.961 121.539 120.400 0.296 0.000 2.164 352 K HA 0.432 4.754 4.320 0.003 0.000 0.258 352 K C -1.256 175.434 176.600 0.150 0.000 0.951 352 K CA -0.640 55.808 56.287 0.269 0.000 0.844 352 K CB 1.232 33.828 32.500 0.160 0.000 1.099 352 K HN 0.022 nan 8.250 nan 0.000 0.435 353 D N 3.466 123.828 120.400 -0.064 0.000 2.344 353 D HA 0.006 4.648 4.640 0.003 0.000 0.253 353 D C 1.165 177.492 176.300 0.045 0.000 1.255 353 D CA -0.296 53.483 54.000 -0.368 0.000 0.894 353 D CB 0.932 41.508 40.800 -0.372 0.000 1.067 353 D HN 0.330 nan 8.370 nan 0.000 0.492 354 V N 1.891 121.881 119.914 0.126 0.000 3.141 354 V HA 0.027 4.149 4.120 0.003 0.000 0.265 354 V C 0.842 177.178 176.094 0.402 0.000 1.126 354 V CA 0.762 63.234 62.300 0.286 0.000 1.141 354 V CB -0.436 31.567 31.823 0.301 0.000 0.743 354 V HN 0.348 nan 8.190 nan 0.000 0.492 355 N N 1.818 120.661 118.700 0.238 0.000 2.279 355 N HA 0.058 4.800 4.740 0.003 0.000 0.226 355 N C 0.913 176.388 175.510 -0.059 0.000 1.126 355 N CA 0.771 53.824 53.050 0.004 0.000 0.846 355 N CB 0.114 38.637 38.487 0.059 0.000 1.050 355 N HN 0.803 nan 8.380 nan 0.000 0.502 356 D N -0.399 120.127 120.400 0.210 0.000 2.392 356 D HA -0.150 4.492 4.640 0.003 0.000 0.228 356 D C 1.462 178.026 176.300 0.440 0.000 1.003 356 D CA 0.304 54.471 54.000 0.278 0.000 0.917 356 D CB -0.465 40.630 40.800 0.492 0.000 0.890 356 D HN 0.505 nan 8.370 nan 0.000 0.532 357 W N 0.436 121.978 121.300 0.404 0.000 2.996 357 W HA 0.319 4.981 4.660 0.004 0.000 0.270 357 W C -0.248 176.367 176.519 0.160 0.000 1.280 357 W CA -0.616 56.925 57.345 0.326 0.000 1.549 357 W CB -0.625 28.994 29.460 0.265 0.000 1.079 357 W HN -0.299 nan 8.180 nan 0.000 0.629 358 V N 3.329 122.881 119.914 -0.604 0.000 2.617 358 V HA 0.191 4.313 4.120 0.003 0.000 0.304 358 V C 1.416 177.527 176.094 0.028 0.000 1.040 358 V CA 0.899 62.833 62.300 -0.610 0.000 1.149 358 V CB -0.123 31.331 31.823 -0.614 0.000 0.914 358 V HN 0.164 nan 8.190 nan 0.000 0.487 359 G N 6.477 115.272 108.800 -0.008 0.000 2.535 359 G HA2 0.471 4.433 3.960 0.003 0.000 0.282 359 G HA3 0.471 4.433 3.960 0.003 0.000 0.282 359 G C -2.377 172.214 174.900 -0.515 0.000 1.350 359 G CA -0.982 44.083 45.100 -0.057 0.000 1.039 359 G HN 0.631 nan 8.290 nan 0.000 0.509 360 P HA 0.201 nan 4.420 nan 0.000 0.272 360 P C -2.673 174.083 177.300 -0.906 0.000 1.240 360 P CA -1.139 61.048 63.100 -1.522 0.000 0.791 360 P CB -0.139 31.037 31.700 -0.874 0.000 0.978 361 P HA 0.018 nan 4.420 nan 0.000 0.260 361 P C -0.380 176.704 177.300 -0.361 0.000 1.172 361 P CA 0.857 63.591 63.100 -0.610 0.000 0.760 361 P CB -0.372 30.825 31.700 -0.838 0.000 0.773 362 N N 0.361 118.942 118.700 -0.197 0.000 2.494 362 N HA 0.402 5.144 4.740 0.003 0.000 0.270 362 N C -1.724 173.769 175.510 -0.028 0.000 1.285 362 N CA -0.923 52.074 53.050 -0.089 0.000 0.812 362 N CB 1.470 39.928 38.487 -0.048 0.000 1.557 362 N HN -0.014 nan 8.380 nan 0.000 0.487 363 D N 0.860 121.261 120.400 0.000 0.000 2.460 363 D HA 0.265 4.907 4.640 0.003 0.000 0.232 363 D C -0.430 175.909 176.300 0.065 0.000 1.079 363 D CA -0.106 53.904 54.000 0.018 0.000 0.864 363 D CB 0.462 41.264 40.800 0.004 0.000 1.048 363 D HN 0.593 nan 8.370 nan 0.000 0.523 364 N N 2.028 120.786 118.700 0.097 0.000 2.707 364 N HA -0.234 4.508 4.740 0.003 0.000 0.253 364 N C 1.147 176.856 175.510 0.332 0.000 0.998 364 N CA 1.399 54.569 53.050 0.200 0.000 0.751 364 N CB -0.949 37.604 38.487 0.111 0.000 0.920 364 N HN 0.883 nan 8.380 nan 0.000 0.539 365 G N -3.469 105.522 108.800 0.320 0.000 2.213 365 G HA2 -0.297 3.665 3.960 0.003 0.000 0.236 365 G HA3 -0.297 3.665 3.960 0.003 0.000 0.236 365 G C -0.032 174.854 174.900 -0.023 0.000 0.991 365 G CA 0.064 45.208 45.100 0.074 0.000 0.629 365 G HN 0.496 nan 8.290 nan 0.000 0.517 366 V N 2.986 122.908 119.914 0.014 0.000 2.408 366 V HA 0.433 4.555 4.120 0.003 0.000 0.267 366 V C 1.074 177.145 176.094 -0.038 0.000 1.047 366 V CA 0.219 62.508 62.300 -0.020 0.000 0.937 366 V CB 0.970 32.792 31.823 -0.001 0.000 0.999 366 V HN 0.329 nan 8.190 nan 0.000 0.472 367 T N 6.244 120.760 114.554 -0.063 0.000 2.908 367 T HA 0.053 4.405 4.350 0.003 0.000 0.301 367 T C 0.382 175.083 174.700 0.002 0.000 1.019 367 T CA 0.171 62.242 62.100 -0.048 0.000 1.152 367 T CB -0.006 68.832 68.868 -0.050 0.000 0.966 367 T HN 0.571 nan 8.240 nan 0.000 0.540 368 K N 3.114 123.536 120.400 0.038 0.000 2.326 368 K HA 0.111 4.433 4.320 0.003 0.000 0.275 368 K C 0.971 177.667 176.600 0.160 0.000 1.018 368 K CA -0.442 55.893 56.287 0.081 0.000 0.962 368 K CB 0.670 33.196 32.500 0.043 0.000 0.953 368 K HN 0.720 nan 8.250 nan 0.000 0.475 369 E N 0.846 121.065 120.200 0.031 0.000 2.418 369 E HA 0.030 4.382 4.350 0.003 0.000 0.261 369 E C -0.711 175.805 176.600 -0.140 0.000 1.070 369 E CA -0.631 55.713 56.400 -0.094 0.000 0.931 369 E CB 0.575 30.224 29.700 -0.085 0.000 0.954 369 E HN 0.066 nan 8.360 nan 0.000 0.439 370 V N 3.391 122.991 119.914 -0.524 0.000 2.405 370 V HA 0.113 4.235 4.120 0.003 0.000 0.264 370 V C 0.395 176.313 176.094 -0.293 0.000 1.048 370 V CA -0.109 61.780 62.300 -0.685 0.000 0.966 370 V CB 0.211 31.217 31.823 -1.361 0.000 1.015 370 V HN 0.818 nan 8.190 nan 0.000 0.477 371 T N 4.109 118.588 114.554 -0.126 0.000 2.909 371 T HA 0.664 5.016 4.350 0.003 0.000 0.286 371 T C -0.445 174.217 174.700 -0.063 0.000 1.002 371 T CA -0.763 61.295 62.100 -0.070 0.000 1.074 371 T CB 1.547 70.401 68.868 -0.024 0.000 0.984 371 T HN 0.228 nan 8.240 nan 0.000 0.495 372 I N 3.170 123.710 120.570 -0.050 0.000 2.330 372 I HA 0.331 4.503 4.170 0.003 0.000 0.289 372 I C 0.289 176.392 176.117 -0.023 0.000 1.001 372 I CA -1.053 60.223 61.300 -0.041 0.000 1.193 372 I CB 0.820 38.798 38.000 -0.035 0.000 1.345 372 I HN 0.678 nan 8.210 nan 0.000 0.461 373 N N 8.065 126.752 118.700 -0.020 0.000 2.399 373 N HA 0.187 4.929 4.740 0.003 0.000 0.250 373 N C -1.533 173.974 175.510 -0.005 0.000 1.272 373 N CA -1.181 51.863 53.050 -0.011 0.000 0.928 373 N CB 0.527 39.009 38.487 -0.009 0.000 1.158 373 N HN 0.289 nan 8.380 nan 0.000 0.463 374 P HA -0.112 nan 4.420 nan 0.000 0.218 374 P C 0.275 177.580 177.300 0.009 0.000 1.148 374 P CA 1.229 64.333 63.100 0.005 0.000 0.822 374 P CB 0.096 31.799 31.700 0.006 0.000 0.784 375 D N -1.818 118.586 120.400 0.006 0.000 2.319 375 D HA -0.027 4.615 4.640 0.003 0.000 0.230 375 D C 0.592 176.897 176.300 0.009 0.000 1.094 375 D CA 0.952 54.958 54.000 0.011 0.000 0.856 375 D CB -1.325 39.481 40.800 0.010 0.000 0.915 375 D HN 0.226 nan 8.370 nan 0.000 0.517 376 T N -4.401 110.154 114.554 0.002 0.000 6.412 376 T HA -0.277 4.075 4.350 0.003 0.000 0.279 376 T C 0.561 175.225 174.700 -0.059 0.000 2.177 376 T CA 1.444 63.536 62.100 -0.014 0.000 3.599 376 T CB -3.076 65.808 68.868 0.026 0.000 1.259 376 T HN 0.579 nan 8.240 nan 0.000 1.146 377 T N -1.035 113.494 114.554 -0.043 0.000 2.732 377 T HA 0.632 4.984 4.350 0.003 0.000 0.287 377 T C 0.832 175.501 174.700 -0.052 0.000 0.993 377 T CA -0.246 61.820 62.100 -0.056 0.000 0.966 377 T CB 1.192 70.043 68.868 -0.029 0.000 1.047 377 T HN 0.631 nan 8.240 nan 0.000 0.527 378 c N 0.460 119.037 118.600 -0.038 0.000 2.397 378 c HA 0.875 5.447 4.570 0.003 0.000 0.343 378 c C 1.309 175.410 174.090 0.017 0.000 1.188 378 c CA -0.425 55.897 56.329 -0.011 0.000 1.992 378 c CB 0.779 43.303 42.510 0.023 0.000 2.358 378 c HN 1.183 nan 8.230 nan 0.000 0.518 379 G N 0.505 109.323 108.800 0.029 0.000 2.642 379 G HA2 0.461 4.423 3.960 0.003 0.000 0.291 379 G HA3 0.461 4.423 3.960 0.003 0.000 0.291 379 G C 0.024 174.973 174.900 0.083 0.000 1.345 379 G CA -0.159 44.961 45.100 0.033 0.000 1.043 379 G HN 0.775 nan 8.290 nan 0.000 0.528 380 N N -0.011 118.703 118.700 0.023 0.000 2.714 380 N HA -0.153 4.589 4.740 0.003 0.000 0.250 380 N C 0.135 175.524 175.510 -0.202 0.000 1.117 380 N CA 1.317 54.350 53.050 -0.029 0.000 0.719 380 N CB -0.559 37.976 38.487 0.079 0.000 1.081 380 N HN 0.676 nan 8.380 nan 0.000 0.557 381 D N -4.072 116.240 120.400 -0.146 0.000 3.006 381 D HA -0.224 4.418 4.640 0.003 0.000 0.205 381 D C -0.374 175.767 176.300 -0.266 0.000 1.075 381 D CA 1.105 54.982 54.000 -0.205 0.000 1.000 381 D CB -1.448 39.213 40.800 -0.232 0.000 1.097 381 D HN 0.530 nan 8.370 nan 0.000 0.426 382 W N 0.479 121.727 121.300 -0.088 0.000 2.266 382 W HA 0.338 5.000 4.660 0.003 0.000 0.317 382 W C 1.763 178.217 176.519 -0.108 0.000 1.310 382 W CA -0.858 56.444 57.345 -0.071 0.000 1.207 382 W CB 0.633 29.994 29.460 -0.165 0.000 1.199 382 W HN -0.276 nan 8.180 nan 0.000 0.544 383 V N 2.296 122.241 119.914 0.052 0.000 2.488 383 V HA -0.208 3.914 4.120 0.003 0.000 0.246 383 V C 1.207 177.287 176.094 -0.024 0.000 1.046 383 V CA 0.444 62.637 62.300 -0.179 0.000 1.053 383 V CB -0.846 30.592 31.823 -0.643 0.000 0.679 383 V HN 0.888 nan 8.190 nan 0.000 0.458 384 c N 1.179 119.871 118.600 0.153 0.000 4.056 384 c HA -0.165 4.407 4.570 0.003 0.000 0.302 384 c C 1.718 175.780 174.090 -0.047 0.000 1.356 384 c CA 0.490 56.872 56.329 0.089 0.000 2.074 384 c CB -2.648 39.828 42.510 -0.056 0.000 1.328 384 c HN 0.678 nan 8.230 nan 0.000 0.684 385 E N 0.546 120.810 120.200 0.107 0.000 2.130 385 E HA -0.218 4.134 4.350 0.003 0.000 0.196 385 E C 1.960 178.661 176.600 0.168 0.000 0.998 385 E CA 1.878 58.380 56.400 0.170 0.000 0.806 385 E CB -0.171 29.721 29.700 0.321 0.000 0.738 385 E HN 0.980 nan 8.360 nan 0.000 0.459 386 H N -0.380 118.785 119.070 0.158 0.000 2.545 386 H HA 0.097 4.655 4.556 0.003 0.000 0.282 386 H C 1.430 176.904 175.328 0.244 0.000 1.020 386 H CA 0.901 57.089 56.048 0.234 0.000 1.243 386 H CB -0.014 29.801 29.762 0.088 0.000 1.377 386 H HN 0.081 nan 8.280 nan 0.000 0.581 387 R N 0.585 120.808 120.500 -0.462 0.000 2.280 387 R HA 0.303 4.645 4.340 0.003 0.000 0.195 387 R C 0.696 176.989 176.300 -0.011 0.000 0.935 387 R CA 0.329 56.242 56.100 -0.312 0.000 1.033 387 R CB 0.506 30.450 30.300 -0.593 0.000 0.964 387 R HN 0.232 nan 8.270 nan 0.000 0.489 388 A N 1.490 124.333 122.820 0.038 0.000 2.548 388 A HA -0.038 4.284 4.320 0.003 0.000 0.247 388 A C 1.161 178.825 177.584 0.134 0.000 1.067 388 A CA 0.003 52.093 52.037 0.090 0.000 0.757 388 A CB 0.190 19.264 19.000 0.122 0.000 0.996 388 A HN 0.349 nan 8.150 nan 0.000 0.504 389 R N 1.322 121.887 120.500 0.107 0.000 2.119 389 R HA -0.263 4.079 4.340 0.003 0.000 0.246 389 R C 1.627 177.985 176.300 0.096 0.000 1.146 389 R CA 2.505 58.667 56.100 0.104 0.000 0.962 389 R CB -0.183 30.153 30.300 0.060 0.000 0.863 389 R HN 0.898 nan 8.270 nan 0.000 0.442 390 Q N -0.067 119.783 119.800 0.083 0.000 2.226 390 Q HA -0.059 4.283 4.340 0.003 0.000 0.204 390 Q C 1.922 178.009 176.000 0.146 0.000 0.975 390 Q CA 1.507 57.354 55.803 0.074 0.000 0.866 390 Q CB 0.026 28.819 28.738 0.092 0.000 0.915 390 Q HN 0.473 nan 8.270 nan 0.000 0.440 391 I N -0.541 120.133 120.570 0.172 0.000 2.556 391 I HA -0.097 4.075 4.170 0.003 0.000 0.251 391 I C 2.449 178.679 176.117 0.187 0.000 1.105 391 I CA 0.303 61.713 61.300 0.184 0.000 1.436 391 I CB -0.194 37.937 38.000 0.218 0.000 1.139 391 I HN 0.128 nan 8.210 nan 0.000 0.438 392 R N 1.544 122.196 120.500 0.255 0.000 2.091 392 R HA -0.200 4.142 4.340 0.003 0.000 0.238 392 R C 1.711 178.082 176.300 0.118 0.000 1.136 392 R CA 1.857 58.124 56.100 0.279 0.000 0.959 392 R CB -0.346 30.200 30.300 0.409 0.000 0.856 392 R HN 0.332 nan 8.270 nan 0.000 0.437 393 N N -0.065 118.708 118.700 0.121 0.000 2.396 393 N HA -0.076 4.666 4.740 0.003 0.000 0.180 393 N C 1.542 177.131 175.510 0.132 0.000 1.028 393 N CA 0.889 54.010 53.050 0.118 0.000 0.893 393 N CB -0.068 38.485 38.487 0.111 0.000 0.967 393 N HN 0.202 nan 8.380 nan 0.000 0.440 394 M N -0.165 119.493 119.600 0.096 0.000 2.288 394 M HA 0.046 4.528 4.480 0.003 0.000 0.266 394 M C 1.867 178.191 176.300 0.040 0.000 1.072 394 M CA 0.456 55.804 55.300 0.080 0.000 1.132 394 M CB -0.662 31.967 32.600 0.049 0.000 1.386 394 M HN -0.111 nan 8.290 nan 0.000 0.432 395 V N 1.041 120.917 119.914 -0.063 0.000 2.343 395 V HA -0.267 3.855 4.120 0.003 0.000 0.247 395 V C 2.189 178.162 176.094 -0.202 0.000 1.051 395 V CA 1.970 64.127 62.300 -0.238 0.000 1.036 395 V CB -0.899 30.556 31.823 -0.613 0.000 0.654 395 V HN 0.456 nan 8.190 nan 0.000 0.451 396 N N -0.180 118.438 118.700 -0.137 0.000 2.188 396 N HA -0.175 4.567 4.740 0.003 0.000 0.184 396 N C 1.641 177.041 175.510 -0.184 0.000 1.018 396 N CA 1.333 54.300 53.050 -0.138 0.000 0.858 396 N CB -0.351 38.092 38.487 -0.072 0.000 0.989 396 N HN 0.428 nan 8.380 nan 0.000 0.426 397 F N 1.606 121.406 119.950 -0.251 0.000 2.091 397 F HA -0.162 4.367 4.527 0.003 0.000 0.299 397 F C 2.501 178.175 175.800 -0.210 0.000 1.103 397 F CA 1.674 59.502 58.000 -0.286 0.000 1.228 397 F CB -0.373 38.599 39.000 -0.047 0.000 0.984 397 F HN 0.009 nan 8.300 nan 0.000 0.477 398 R N 0.369 120.952 120.500 0.138 0.000 2.096 398 R HA -0.194 4.148 4.340 0.003 0.000 0.235 398 R C 2.029 178.264 176.300 -0.108 0.000 1.127 398 R CA 2.064 58.188 56.100 0.040 0.000 0.968 398 R CB -0.530 29.767 30.300 -0.006 0.000 0.861 398 R HN 0.488 nan 8.270 nan 0.000 0.440 399 N N -0.697 117.911 118.700 -0.154 0.000 2.084 399 N HA -0.147 4.595 4.740 0.003 0.000 0.190 399 N C 1.693 177.093 175.510 -0.183 0.000 1.030 399 N CA 1.329 54.284 53.050 -0.158 0.000 0.849 399 N CB 0.038 38.431 38.487 -0.156 0.000 1.012 399 N HN -0.005 nan 8.380 nan 0.000 0.423 400 V N 1.063 120.809 119.914 -0.281 0.000 2.490 400 V HA -0.130 3.992 4.120 0.003 0.000 0.250 400 V C 1.954 177.891 176.094 -0.263 0.000 1.061 400 V CA 1.429 63.545 62.300 -0.306 0.000 1.064 400 V CB -0.297 31.212 31.823 -0.522 0.000 0.670 400 V HN 0.369 nan 8.190 nan 0.000 0.461 401 V N -2.273 117.457 119.914 -0.307 0.000 3.542 401 V HA 0.274 4.396 4.120 0.003 0.000 0.296 401 V C 0.587 176.617 176.094 -0.106 0.000 1.364 401 V CA -0.275 61.888 62.300 -0.228 0.000 1.118 401 V CB -0.290 31.336 31.823 -0.328 0.000 0.972 401 V HN 0.440 nan 8.190 nan 0.000 0.430 402 D N 1.813 122.154 120.400 -0.098 0.000 2.531 402 D HA 0.361 5.003 4.640 0.003 0.000 0.239 402 D C 1.500 177.779 176.300 -0.035 0.000 1.144 402 D CA 2.099 56.064 54.000 -0.059 0.000 0.869 402 D CB 0.379 41.141 40.800 -0.063 0.000 1.160 402 D HN 0.660 nan 8.370 nan 0.000 0.484 403 G N 3.060 111.850 108.800 -0.016 0.000 2.195 403 G HA2 -0.250 3.712 3.960 0.003 0.000 0.246 403 G HA3 -0.250 3.712 3.960 0.003 0.000 0.246 403 G C 0.214 175.119 174.900 0.009 0.000 0.984 403 G CA 0.034 45.132 45.100 -0.004 0.000 0.633 403 G HN 0.580 nan 8.290 nan 0.000 0.525 404 Q N 1.419 121.227 119.800 0.012 0.000 2.293 404 Q HA 0.407 4.749 4.340 0.003 0.000 0.251 404 Q C -2.116 173.925 176.000 0.069 0.000 0.930 404 Q CA -1.459 54.364 55.803 0.033 0.000 0.893 404 Q CB 1.526 30.277 28.738 0.022 0.000 1.215 404 Q HN 0.387 nan 8.270 nan 0.000 0.425 405 P HA 0.077 nan 4.420 nan 0.000 0.275 405 P C -0.500 176.912 177.300 0.187 0.000 1.228 405 P CA -0.440 62.732 63.100 0.119 0.000 0.786 405 P CB 0.418 32.179 31.700 0.102 0.000 0.927 406 F N 3.260 123.225 119.950 0.024 0.000 2.557 406 F HA 0.223 4.752 4.527 0.003 0.000 0.384 406 F C 0.418 176.293 175.800 0.124 0.000 1.057 406 F CA 1.112 59.135 58.000 0.039 0.000 1.169 406 F CB -0.053 38.869 39.000 -0.129 0.000 1.070 406 F HN 0.410 nan 8.300 nan 0.000 0.554 407 T N 2.071 116.551 114.554 -0.124 0.000 2.787 407 T HA 0.306 4.658 4.350 0.003 0.000 0.297 407 T C -0.266 174.452 174.700 0.029 0.000 1.221 407 T CA -1.082 61.007 62.100 -0.019 0.000 1.006 407 T CB 1.480 70.398 68.868 0.084 0.000 1.328 407 T HN 0.551 nan 8.240 nan 0.000 0.509 408 N N 0.435 119.210 118.700 0.126 0.000 2.727 408 N HA -0.129 4.613 4.740 0.003 0.000 0.249 408 N C -0.429 175.259 175.510 0.297 0.000 1.048 408 N CA 0.690 53.875 53.050 0.225 0.000 0.714 408 N CB -0.826 37.823 38.487 0.270 0.000 0.959 408 N HN 0.761 nan 8.380 nan 0.000 0.544 409 W N 1.155 122.480 121.300 0.041 0.000 2.251 409 W HA 0.249 4.911 4.660 0.003 0.000 0.327 409 W C -0.425 176.236 176.519 0.236 0.000 1.361 409 W CA -0.104 57.297 57.345 0.094 0.000 1.234 409 W CB 0.175 29.638 29.460 0.006 0.000 1.212 409 W HN 0.216 nan 8.180 nan 0.000 0.557 410 Y N 5.818 125.780 120.300 -0.563 0.000 2.462 410 Y HA 0.380 4.932 4.550 0.003 0.000 0.346 410 Y C -1.214 174.260 175.900 -0.710 0.000 0.976 410 Y CA -0.744 57.130 58.100 -0.376 0.000 1.044 410 Y CB 1.314 39.728 38.460 -0.077 0.000 1.230 410 Y HN 0.530 nan 8.280 nan 0.000 0.455 411 D N 2.028 121.708 120.400 -1.200 0.000 2.596 411 D HA 0.205 4.847 4.640 0.003 0.000 0.234 411 D C -0.861 174.849 176.300 -0.984 0.000 1.181 411 D CA -0.867 52.583 54.000 -0.917 0.000 0.856 411 D CB 1.144 41.860 40.800 -0.140 0.000 1.498 411 D HN 0.459 nan 8.370 nan 0.000 0.446 412 N N 0.946 119.322 118.700 -0.541 0.000 2.276 412 N HA 0.156 4.898 4.740 0.003 0.000 0.212 412 N C 1.305 176.770 175.510 -0.075 0.000 1.127 412 N CA 0.239 53.164 53.050 -0.209 0.000 0.834 412 N CB 0.295 38.752 38.487 -0.050 0.000 1.014 412 N HN 0.992 nan 8.380 nan 0.000 0.491 413 G N -1.333 107.418 108.800 -0.081 0.000 2.162 413 G HA2 -0.320 3.642 3.960 0.003 0.000 0.260 413 G HA3 -0.320 3.642 3.960 0.003 0.000 0.260 413 G C 0.356 175.235 174.900 -0.034 0.000 0.976 413 G CA 0.747 45.840 45.100 -0.012 0.000 0.655 413 G HN 0.647 nan 8.290 nan 0.000 0.533 414 S N -1.147 114.509 115.700 -0.074 0.000 3.697 414 S HA 0.438 4.910 4.470 0.003 0.000 0.184 414 S C 0.794 175.270 174.600 -0.207 0.000 1.045 414 S CA 0.527 58.664 58.200 -0.104 0.000 1.330 414 S CB 0.304 63.525 63.200 0.036 0.000 1.393 414 S HN 0.244 nan 8.310 nan 0.000 0.855 415 N N 1.313 119.855 118.700 -0.262 0.000 2.299 415 N HA 0.268 5.010 4.740 0.003 0.000 0.246 415 N C -1.270 174.035 175.510 -0.343 0.000 1.254 415 N CA 0.066 52.935 53.050 -0.302 0.000 0.879 415 N CB 1.157 39.459 38.487 -0.308 0.000 1.214 415 N HN 0.441 nan 8.380 nan 0.000 0.510 416 Q N 1.565 121.118 119.800 -0.411 0.000 2.368 416 Q HA 0.463 4.805 4.340 0.003 0.000 0.263 416 Q C -0.428 175.363 176.000 -0.349 0.000 1.009 416 Q CA -0.578 54.861 55.803 -0.606 0.000 0.818 416 Q CB 2.476 30.437 28.738 -1.295 0.000 1.239 416 Q HN 0.072 nan 8.270 nan 0.000 0.464 417 V N -1.189 118.679 119.914 -0.077 0.000 3.078 417 V HA 1.048 5.170 4.120 0.003 0.000 0.311 417 V C -1.307 174.801 176.094 0.022 0.000 1.138 417 V CA -0.829 61.369 62.300 -0.170 0.000 1.007 417 V CB 1.934 33.541 31.823 -0.359 0.000 1.045 417 V HN 0.756 nan 8.190 nan 0.000 0.432 418 A N 2.534 125.206 122.820 -0.246 0.000 2.606 418 A HA 1.061 5.383 4.320 0.003 0.000 0.293 418 A C -1.173 176.239 177.584 -0.287 0.000 1.082 418 A CA -0.307 51.544 52.037 -0.310 0.000 0.685 418 A CB 1.881 20.674 19.000 -0.344 0.000 1.284 418 A HN 2.386 nan 8.150 nan 0.000 0.408 419 F N -1.307 118.303 119.950 -0.568 0.000 2.741 419 F HA 0.828 5.357 4.527 0.003 0.000 0.311 419 F C -0.027 175.557 175.800 -0.360 0.000 1.149 419 F CA -0.391 57.419 58.000 -0.315 0.000 0.930 419 F CB 0.866 39.838 39.000 -0.048 0.000 1.312 419 F HN 1.029 nan 8.300 nan 0.000 0.450 420 G N 0.528 109.484 108.800 0.260 0.000 2.568 420 G HA2 0.685 4.647 3.960 0.003 0.000 0.313 420 G HA3 0.685 4.647 3.960 0.003 0.000 0.313 420 G C -1.505 173.602 174.900 0.344 0.000 1.227 420 G CA -1.268 44.046 45.100 0.358 0.000 0.979 420 G HN 0.592 nan 8.290 nan 0.000 0.486 421 R N 0.492 121.154 120.500 0.270 0.000 2.358 421 R HA 0.445 4.787 4.340 0.003 0.000 0.309 421 R C 0.961 177.326 176.300 0.109 0.000 1.026 421 R CA 0.040 56.261 56.100 0.202 0.000 0.909 421 R CB 0.547 30.953 30.300 0.178 0.000 1.153 421 R HN 1.124 nan 8.270 nan 0.000 0.515 422 G N 3.771 112.635 108.800 0.107 0.000 2.684 422 G HA2 -0.453 3.509 3.960 0.003 0.000 0.332 422 G HA3 -0.453 3.509 3.960 0.003 0.000 0.332 422 G C 0.457 175.395 174.900 0.063 0.000 1.306 422 G CA 0.948 46.092 45.100 0.073 0.000 1.002 422 G HN 0.690 nan 8.290 nan 0.000 0.545 423 N N 0.762 119.485 118.700 0.038 0.000 2.273 423 N HA 0.189 4.931 4.740 0.003 0.000 0.231 423 N C 1.410 176.935 175.510 0.024 0.000 1.134 423 N CA 0.271 53.339 53.050 0.029 0.000 0.856 423 N CB 0.474 38.977 38.487 0.026 0.000 1.068 423 N HN 0.685 nan 8.380 nan 0.000 0.510 424 R N -1.137 119.368 120.500 0.008 0.000 2.344 424 R HA 0.329 4.671 4.340 0.003 0.000 0.209 424 R C 0.257 176.516 176.300 -0.068 0.000 0.886 424 R CA 0.396 56.481 56.100 -0.024 0.000 1.040 424 R CB 1.062 31.324 30.300 -0.064 0.000 1.114 424 R HN 0.243 nan 8.270 nan 0.000 0.547 425 G N 0.174 108.940 108.800 -0.057 0.000 2.677 425 G HA2 0.521 4.483 3.960 0.003 0.000 0.291 425 G HA3 0.521 4.483 3.960 0.003 0.000 0.291 425 G C -2.077 172.972 174.900 0.249 0.000 1.435 425 G CA -0.391 44.678 45.100 -0.051 0.000 0.826 425 G HN 0.006 nan 8.290 nan 0.000 0.491 426 F N 0.166 120.214 119.950 0.163 0.000 2.628 426 F HA 0.794 5.323 4.527 0.003 0.000 0.309 426 F C -1.271 174.480 175.800 -0.081 0.000 1.108 426 F CA -0.969 57.039 58.000 0.013 0.000 0.971 426 F CB 2.026 40.977 39.000 -0.082 0.000 1.279 426 F HN 0.528 nan 8.300 nan 0.000 0.441 427 I N 5.228 125.243 120.570 -0.925 0.000 2.686 427 I HA 0.754 4.926 4.170 0.003 0.000 0.295 427 I C -1.829 173.633 176.117 -1.091 0.000 1.114 427 I CA -0.780 59.981 61.300 -0.898 0.000 1.038 427 I CB 2.057 39.510 38.000 -0.911 0.000 1.238 427 I HN 0.386 nan 8.210 nan 0.000 0.420 428 V N 6.833 126.206 119.914 -0.902 0.000 2.638 428 V HA 0.519 4.641 4.120 0.003 0.000 0.306 428 V C -1.140 174.655 176.094 -0.498 0.000 1.052 428 V CA -0.496 61.394 62.300 -0.684 0.000 0.885 428 V CB 1.758 33.034 31.823 -0.912 0.000 0.999 428 V HN 0.465 nan 8.190 nan 0.000 0.424 429 F N 2.607 122.546 119.950 -0.018 0.000 2.520 429 F HA 0.567 5.096 4.527 0.003 0.000 0.322 429 F C 0.154 176.035 175.800 0.135 0.000 1.103 429 F CA -0.625 57.404 58.000 0.049 0.000 0.926 429 F CB 1.996 40.958 39.000 -0.063 0.000 1.154 429 F HN 0.454 nan 8.300 nan 0.000 0.453 430 N N 2.063 120.931 118.700 0.281 0.000 2.564 430 N HA 0.201 4.943 4.740 0.003 0.000 0.248 430 N C -0.729 174.764 175.510 -0.029 0.000 0.986 430 N CA -0.217 52.897 53.050 0.107 0.000 0.921 430 N CB 0.514 39.100 38.487 0.166 0.000 1.136 430 N HN 0.531 nan 8.380 nan 0.000 0.509 431 N N 2.065 120.674 118.700 -0.152 0.000 2.282 431 N HA 0.176 4.918 4.740 0.003 0.000 0.240 431 N C -1.144 174.188 175.510 -0.298 0.000 1.182 431 N CA -0.189 52.749 53.050 -0.188 0.000 0.874 431 N CB 0.317 38.691 38.487 -0.189 0.000 1.126 431 N HN 0.505 nan 8.380 nan 0.000 0.516 432 D N -0.556 119.558 120.400 -0.475 0.000 2.332 432 D HA 0.166 4.808 4.640 0.003 0.000 0.252 432 D C -0.179 175.761 176.300 -0.599 0.000 1.050 432 D CA -0.196 53.342 54.000 -0.769 0.000 0.970 432 D CB 1.015 40.843 40.800 -1.621 0.000 1.141 432 D HN 0.060 nan 8.370 nan 0.000 0.485 433 D N 0.919 121.054 120.400 -0.442 0.000 2.504 433 D HA 0.139 4.781 4.640 0.003 0.000 0.243 433 D C -0.123 176.323 176.300 0.244 0.000 1.203 433 D CA 0.022 54.016 54.000 -0.009 0.000 0.847 433 D CB -0.195 40.699 40.800 0.156 0.000 0.973 433 D HN 0.312 nan 8.370 nan 0.000 0.490 434 W N -1.823 119.487 121.300 0.018 0.000 3.005 434 W HA 0.392 5.054 4.660 0.003 0.000 0.343 434 W C -0.676 175.878 176.519 0.058 0.000 1.243 434 W CA -1.041 56.324 57.345 0.033 0.000 1.186 434 W CB -0.130 29.344 29.460 0.024 0.000 1.453 434 W HN -0.424 nan 8.180 nan 0.000 0.575 435 T N 2.825 117.561 114.554 0.304 0.000 2.919 435 T HA 0.187 4.539 4.350 0.003 0.000 0.302 435 T C -1.078 173.800 174.700 0.297 0.000 1.031 435 T CA 0.236 62.470 62.100 0.223 0.000 1.127 435 T CB 0.251 69.244 68.868 0.209 0.000 0.952 435 T HN 0.326 nan 8.240 nan 0.000 0.540 436 F N 3.463 123.438 119.950 0.043 0.000 2.334 436 F HA 0.525 5.054 4.527 0.003 0.000 0.367 436 F C 0.105 175.927 175.800 0.037 0.000 1.115 436 F CA -1.491 56.532 58.000 0.037 0.000 1.116 436 F CB 0.413 39.397 39.000 -0.027 0.000 1.230 436 F HN 0.408 nan 8.300 nan 0.000 0.484 437 S N 7.392 123.307 115.700 0.360 0.000 2.779 437 S HA 0.801 5.273 4.470 0.003 0.000 0.293 437 S C -1.783 172.866 174.600 0.081 0.000 1.150 437 S CA -0.418 57.850 58.200 0.113 0.000 1.057 437 S CB 0.482 63.821 63.200 0.231 0.000 1.021 437 S HN 0.681 nan 8.310 nan 0.000 0.485 438 L N 3.714 124.767 121.223 -0.283 0.000 2.672 438 L HA 0.510 4.852 4.340 0.003 0.000 0.256 438 L C -0.760 175.978 176.870 -0.219 0.000 0.946 438 L CA 0.006 54.779 54.840 -0.112 0.000 0.889 438 L CB 2.058 44.108 42.059 -0.016 0.000 1.441 438 L HN 0.556 nan 8.230 nan 0.000 0.418 439 T N 4.488 119.063 114.554 0.035 0.000 2.749 439 T HA 0.660 5.012 4.350 0.003 0.000 0.295 439 T C -0.325 174.368 174.700 -0.010 0.000 0.936 439 T CA -0.051 62.080 62.100 0.051 0.000 1.060 439 T CB 0.125 69.057 68.868 0.107 0.000 0.904 439 T HN 0.382 nan 8.240 nan 0.000 0.500 440 L N 2.653 123.884 121.223 0.015 0.000 2.341 440 L HA 0.501 4.843 4.340 0.003 0.000 0.267 440 L C 0.021 176.839 176.870 -0.088 0.000 1.009 440 L CA -1.315 53.510 54.840 -0.025 0.000 0.819 440 L CB 2.132 44.199 42.059 0.012 0.000 1.323 440 L HN 0.422 nan 8.230 nan 0.000 0.425 441 Q N 0.587 120.332 119.800 -0.092 0.000 2.286 441 Q HA 0.102 4.444 4.340 0.003 0.000 0.267 441 Q C 0.632 176.366 176.000 -0.444 0.000 1.028 441 Q CA 0.364 56.070 55.803 -0.163 0.000 0.901 441 Q CB 1.188 29.900 28.738 -0.043 0.000 1.183 441 Q HN 0.700 nan 8.270 nan 0.000 0.392 442 T N 0.237 114.420 114.554 -0.618 0.000 3.015 442 T HA 0.264 4.616 4.350 0.003 0.000 0.250 442 T C 1.300 175.725 174.700 -0.458 0.000 1.057 442 T CA 0.411 61.824 62.100 -1.146 0.000 1.066 442 T CB -0.044 68.270 68.868 -0.923 0.000 0.959 442 T HN 0.991 nan 8.240 nan 0.000 0.488 443 G N 1.506 110.172 108.800 -0.222 0.000 2.189 443 G HA2 -0.215 3.747 3.960 0.003 0.000 0.267 443 G HA3 -0.215 3.747 3.960 0.003 0.000 0.267 443 G C -0.027 174.833 174.900 -0.067 0.000 0.975 443 G CA 0.494 45.547 45.100 -0.077 0.000 0.644 443 G HN 0.651 nan 8.290 nan 0.000 0.537 444 L N 0.646 121.790 121.223 -0.130 0.000 2.360 444 L HA 0.472 4.814 4.340 0.003 0.000 0.271 444 L C -1.684 175.181 176.870 -0.007 0.000 1.057 444 L CA -2.277 52.511 54.840 -0.087 0.000 0.803 444 L CB 0.902 42.801 42.059 -0.266 0.000 1.207 444 L HN -0.137 nan 8.230 nan 0.000 0.445 445 P HA 0.046 nan 4.420 nan 0.000 0.268 445 P C -0.637 176.757 177.300 0.156 0.000 1.208 445 P CA -0.290 62.870 63.100 0.099 0.000 0.777 445 P CB 0.501 32.263 31.700 0.103 0.000 0.875 446 A N 1.856 124.732 122.820 0.093 0.000 2.498 446 A HA 0.533 4.855 4.320 0.003 0.000 0.239 446 A C 0.807 178.458 177.584 0.112 0.000 1.068 446 A CA 1.143 53.238 52.037 0.098 0.000 0.766 446 A CB -0.866 18.162 19.000 0.047 0.000 1.003 446 A HN 0.765 nan 8.150 nan 0.000 0.497 447 G N 0.032 108.918 108.800 0.142 0.000 2.343 447 G HA2 0.442 4.404 3.960 0.003 0.000 0.289 447 G HA3 0.442 4.404 3.960 0.003 0.000 0.289 447 G C -0.775 174.136 174.900 0.019 0.000 1.295 447 G CA -0.185 44.925 45.100 0.015 0.000 0.869 447 G HN 0.930 nan 8.290 nan 0.000 0.522 448 T N 0.976 115.428 114.554 -0.170 0.000 2.749 448 T HA 0.624 4.976 4.350 0.003 0.000 0.287 448 T C -1.219 173.263 174.700 -0.365 0.000 0.970 448 T CA 0.167 62.108 62.100 -0.265 0.000 0.980 448 T CB 0.688 69.394 68.868 -0.269 0.000 0.924 448 T HN 0.363 nan 8.240 nan 0.000 0.456 449 Y N 0.692 120.813 120.300 -0.298 0.000 2.429 449 Y HA 0.404 4.956 4.550 0.003 0.000 0.342 449 Y C 0.465 176.225 175.900 -0.233 0.000 1.004 449 Y CA -1.202 56.766 58.100 -0.220 0.000 1.075 449 Y CB 0.997 39.361 38.460 -0.161 0.000 1.214 449 Y HN 0.595 nan 8.280 nan 0.000 0.455 450 c N 2.458 121.017 118.600 -0.067 0.000 2.499 450 c HA 0.133 4.705 4.570 0.003 0.000 0.386 450 c C 0.400 174.453 174.090 -0.062 0.000 1.293 450 c CA -0.766 55.511 56.329 -0.086 0.000 1.884 450 c CB -0.641 41.810 42.510 -0.098 0.000 2.509 450 c HN 0.760 nan 8.230 nan 0.000 0.566 451 D N 1.821 122.182 120.400 -0.065 0.000 2.401 451 D HA 0.125 4.767 4.640 0.003 0.000 0.254 451 D C 0.976 177.226 176.300 -0.084 0.000 1.192 451 D CA -0.189 53.771 54.000 -0.067 0.000 0.885 451 D CB 0.931 41.683 40.800 -0.080 0.000 1.147 451 D HN 0.455 nan 8.370 nan 0.000 0.478 452 V N 2.644 122.515 119.914 -0.073 0.000 3.623 452 V HA 0.039 4.161 4.120 0.003 0.000 0.271 452 V C 1.491 177.535 176.094 -0.083 0.000 1.248 452 V CA 0.169 62.443 62.300 -0.042 0.000 1.156 452 V CB -0.571 31.280 31.823 0.046 0.000 0.870 452 V HN 0.505 nan 8.190 nan 0.000 0.453 453 I N 2.285 122.740 120.570 -0.192 0.000 2.339 453 I HA -0.033 4.139 4.170 0.003 0.000 0.245 453 I C 2.722 178.705 176.117 -0.224 0.000 1.096 453 I CA 1.990 63.094 61.300 -0.325 0.000 1.408 453 I CB -1.154 36.419 38.000 -0.712 0.000 1.092 453 I HN 0.605 nan 8.210 nan 0.000 0.423 454 S N -0.366 115.224 115.700 -0.182 0.000 2.501 454 S HA 0.307 4.779 4.470 0.003 0.000 0.220 454 S C 1.013 175.571 174.600 -0.070 0.000 0.997 454 S CA 0.355 58.484 58.200 -0.118 0.000 0.919 454 S CB 0.075 63.213 63.200 -0.104 0.000 0.778 454 S HN 0.437 nan 8.310 nan 0.000 0.523 455 G N -0.367 108.394 108.800 -0.064 0.000 2.634 455 G HA2 0.549 4.511 3.960 0.003 0.000 0.309 455 G HA3 0.549 4.511 3.960 0.003 0.000 0.309 455 G C -2.359 172.524 174.900 -0.028 0.000 1.299 455 G CA -0.633 44.444 45.100 -0.039 0.000 0.798 455 G HN 0.169 nan 8.290 nan 0.000 0.490 456 D N -0.307 120.080 120.400 -0.022 0.000 2.596 456 D HA 0.315 4.957 4.640 0.003 0.000 0.234 456 D C -0.958 175.325 176.300 -0.028 0.000 1.181 456 D CA -0.557 53.435 54.000 -0.013 0.000 0.856 456 D CB 2.970 43.774 40.800 0.007 0.000 1.498 456 D HN 0.376 nan 8.370 nan 0.000 0.446 457 K N 1.869 122.250 120.400 -0.032 0.000 2.258 457 K HA 0.432 4.754 4.320 0.003 0.000 0.284 457 K C -0.915 175.669 176.600 -0.026 0.000 1.051 457 K CA -0.274 55.987 56.287 -0.043 0.000 0.923 457 K CB 0.517 32.982 32.500 -0.059 0.000 1.046 457 K HN 0.336 nan 8.250 nan 0.000 0.474 458 I N 4.658 125.211 120.570 -0.028 0.000 2.644 458 I HA 0.063 4.235 4.170 0.003 0.000 0.291 458 I C -0.316 175.788 176.117 -0.022 0.000 1.180 458 I CA -0.859 60.430 61.300 -0.018 0.000 1.040 458 I CB 1.456 39.451 38.000 -0.010 0.000 1.255 458 I HN 0.946 nan 8.210 nan 0.000 0.422 459 N N 4.116 122.804 118.700 -0.020 0.000 2.702 459 N HA -0.258 4.484 4.740 0.003 0.000 0.255 459 N C 0.704 176.197 175.510 -0.027 0.000 0.983 459 N CA 1.393 54.431 53.050 -0.021 0.000 0.768 459 N CB -1.423 37.056 38.487 -0.014 0.000 0.918 459 N HN 1.347 nan 8.380 nan 0.000 0.540 460 G N -1.474 107.304 108.800 -0.037 0.000 2.148 460 G HA2 -0.356 3.606 3.960 0.003 0.000 0.254 460 G HA3 -0.356 3.606 3.960 0.003 0.000 0.254 460 G C -0.116 174.756 174.900 -0.048 0.000 0.981 460 G CA 0.650 45.722 45.100 -0.045 0.000 0.670 460 G HN 1.017 nan 8.290 nan 0.000 0.528 461 N N -1.450 117.223 118.700 -0.045 0.000 2.774 461 N HA 0.716 5.458 4.740 0.003 0.000 0.264 461 N C -0.446 175.034 175.510 -0.050 0.000 1.415 461 N CA 0.040 53.063 53.050 -0.045 0.000 0.815 461 N CB 1.170 39.639 38.487 -0.029 0.000 1.514 461 N HN 0.253 nan 8.380 nan 0.000 0.523 462 c N -0.103 118.466 118.600 -0.052 0.000 2.435 462 c HA 0.533 5.105 4.570 0.003 0.000 0.333 462 c C 1.693 175.762 174.090 -0.036 0.000 1.202 462 c CA -0.409 55.888 56.329 -0.053 0.000 1.830 462 c CB 0.970 43.436 42.510 -0.073 0.000 2.326 462 c HN 0.851 nan 8.230 nan 0.000 0.507 463 T N -1.377 113.159 114.554 -0.031 0.000 3.081 463 T HA 0.319 4.671 4.350 0.003 0.000 0.250 463 T C 0.794 175.480 174.700 -0.024 0.000 1.100 463 T CA 0.682 62.769 62.100 -0.021 0.000 1.038 463 T CB 0.122 68.982 68.868 -0.013 0.000 0.962 463 T HN 0.890 nan 8.240 nan 0.000 0.516 464 G N 1.114 109.894 108.800 -0.035 0.000 3.264 464 G HA2 0.591 4.553 3.960 0.003 0.000 0.168 464 G HA3 0.591 4.553 3.960 0.003 0.000 0.168 464 G C -0.688 174.187 174.900 -0.042 0.000 1.145 464 G CA -0.936 44.141 45.100 -0.038 0.000 0.855 464 G HN 0.252 nan 8.290 nan 0.000 0.629 465 I N 1.192 121.732 120.570 -0.050 0.000 2.692 465 I HA 0.195 4.367 4.170 0.003 0.000 0.284 465 I C 0.108 176.179 176.117 -0.078 0.000 1.159 465 I CA 0.383 61.654 61.300 -0.049 0.000 1.423 465 I CB 0.852 38.822 38.000 -0.050 0.000 1.380 465 I HN 0.295 nan 8.210 nan 0.000 0.580 466 K N 5.932 126.275 120.400 -0.095 0.000 2.221 466 K HA 0.585 4.907 4.320 0.003 0.000 0.258 466 K C -0.869 175.550 176.600 -0.302 0.000 0.944 466 K CA -0.762 55.388 56.287 -0.228 0.000 0.823 466 K CB 2.301 34.617 32.500 -0.306 0.000 1.113 466 K HN 0.308 nan 8.250 nan 0.000 0.431 467 I N 3.091 123.443 120.570 -0.364 0.000 2.441 467 I HA 0.258 4.430 4.170 0.003 0.000 0.295 467 I C -0.746 175.114 176.117 -0.427 0.000 0.994 467 I CA -0.831 60.265 61.300 -0.340 0.000 1.144 467 I CB 1.055 38.896 38.000 -0.266 0.000 1.314 467 I HN 0.536 nan 8.210 nan 0.000 0.445 468 Y N 4.653 124.874 120.300 -0.132 0.000 2.402 468 Y HA 0.401 4.953 4.550 0.003 0.000 0.332 468 Y C 0.208 176.055 175.900 -0.089 0.000 0.960 468 Y CA -0.807 57.254 58.100 -0.065 0.000 1.228 468 Y CB 1.528 39.943 38.460 -0.074 0.000 1.120 468 Y HN 0.175 nan 8.280 nan 0.000 0.491 469 V N 4.204 124.165 119.914 0.078 0.000 2.406 469 V HA 0.271 4.393 4.120 0.003 0.000 0.272 469 V C 0.319 176.443 176.094 0.050 0.000 1.043 469 V CA -0.659 61.650 62.300 0.015 0.000 0.915 469 V CB 0.814 32.632 31.823 -0.007 0.000 0.988 469 V HN 0.885 nan 8.190 nan 0.000 0.466 470 S N 2.788 118.494 115.700 0.009 0.000 2.661 470 S HA 0.169 4.641 4.470 0.003 0.000 0.265 470 S C 1.065 175.669 174.600 0.007 0.000 1.225 470 S CA 0.003 58.210 58.200 0.012 0.000 0.986 470 S CB 0.749 63.946 63.200 -0.006 0.000 1.008 470 S HN 0.816 nan 8.310 nan 0.000 0.565 471 D N 0.375 120.778 120.400 0.005 0.000 2.221 471 D HA -0.187 4.455 4.640 0.003 0.000 0.204 471 D C 0.844 177.143 176.300 -0.002 0.000 0.982 471 D CA 1.480 55.483 54.000 0.004 0.000 0.857 471 D CB -0.703 40.098 40.800 0.002 0.000 0.934 471 D HN 0.720 nan 8.370 nan 0.000 0.475 472 D N -1.620 118.774 120.400 -0.009 0.000 2.328 472 D HA 0.205 4.847 4.640 0.003 0.000 0.221 472 D C 1.699 177.982 176.300 -0.028 0.000 1.072 472 D CA 0.366 54.358 54.000 -0.013 0.000 0.850 472 D CB -0.135 40.658 40.800 -0.011 0.000 0.922 472 D HN 0.365 nan 8.370 nan 0.000 0.516 473 G N 0.131 108.907 108.800 -0.039 0.000 2.176 473 G HA2 -0.307 3.655 3.960 0.003 0.000 0.253 473 G HA3 -0.307 3.655 3.960 0.003 0.000 0.253 473 G C 0.151 174.977 174.900 -0.123 0.000 0.979 473 G CA 0.144 45.197 45.100 -0.079 0.000 0.641 473 G HN 0.466 nan 8.290 nan 0.000 0.530 474 K N 0.575 120.923 120.400 -0.087 0.000 2.144 474 K HA 0.734 5.056 4.320 0.003 0.000 0.270 474 K C 0.162 176.699 176.600 -0.104 0.000 1.005 474 K CA 0.258 56.488 56.287 -0.094 0.000 0.932 474 K CB 1.729 34.199 32.500 -0.050 0.000 1.021 474 K HN 0.708 nan 8.250 nan 0.000 0.462 475 A N 1.727 124.468 122.820 -0.131 0.000 2.515 475 A HA 0.319 4.641 4.320 0.003 0.000 0.298 475 A C -1.760 175.656 177.584 -0.281 0.000 1.059 475 A CA -0.717 51.179 52.037 -0.234 0.000 0.698 475 A CB 0.946 19.692 19.000 -0.423 0.000 1.289 475 A HN 0.842 nan 8.150 nan 0.000 0.404 476 H N 0.294 119.137 119.070 -0.379 0.000 2.548 476 H HA 0.655 5.213 4.556 0.003 0.000 0.331 476 H C -1.460 173.515 175.328 -0.588 0.000 1.093 476 H CA 0.299 56.159 56.048 -0.313 0.000 1.367 476 H CB 0.341 30.001 29.762 -0.170 0.000 1.455 476 H HN 0.419 nan 8.280 nan 0.000 0.519 477 F N 2.182 121.729 119.950 -0.671 0.000 2.520 477 F HA 0.376 4.906 4.527 0.003 0.000 0.322 477 F C -0.094 175.356 175.800 -0.584 0.000 1.103 477 F CA -0.710 56.982 58.000 -0.514 0.000 0.926 477 F CB 2.162 40.839 39.000 -0.538 0.000 1.154 477 F HN 0.415 nan 8.300 nan 0.000 0.453 478 S N 4.297 119.935 115.700 -0.104 0.000 2.779 478 S HA 0.731 5.203 4.470 0.003 0.000 0.293 478 S C -1.159 173.447 174.600 0.010 0.000 1.150 478 S CA -0.361 57.825 58.200 -0.024 0.000 1.057 478 S CB 0.174 63.431 63.200 0.094 0.000 1.021 478 S HN 0.518 nan 8.310 nan 0.000 0.485 479 I N 3.454 124.043 120.570 0.031 0.000 2.439 479 I HA 0.328 4.500 4.170 0.003 0.000 0.285 479 I C 0.293 176.468 176.117 0.097 0.000 1.021 479 I CA -0.593 60.741 61.300 0.058 0.000 1.091 479 I CB 1.994 40.029 38.000 0.059 0.000 1.242 479 I HN 0.523 nan 8.210 nan 0.000 0.439 480 S N 4.483 120.227 115.700 0.073 0.000 2.564 480 S HA 0.064 4.536 4.470 0.003 0.000 0.278 480 S C 1.502 176.135 174.600 0.056 0.000 1.333 480 S CA -0.558 57.686 58.200 0.075 0.000 1.048 480 S CB 0.515 63.752 63.200 0.062 0.000 0.900 480 S HN 0.771 nan 8.310 nan 0.000 0.505 481 N N 2.693 121.420 118.700 0.044 0.000 2.443 481 N HA -0.115 4.627 4.740 0.003 0.000 0.184 481 N C 1.105 176.629 175.510 0.023 0.000 1.037 481 N CA 1.172 54.225 53.050 0.006 0.000 0.896 481 N CB -0.475 37.999 38.487 -0.021 0.000 0.959 481 N HN 0.545 nan 8.380 nan 0.000 0.442 482 S N -1.090 114.634 115.700 0.039 0.000 2.597 482 S HA 0.479 4.951 4.470 0.003 0.000 0.224 482 S C 0.785 175.408 174.600 0.038 0.000 0.955 482 S CA -0.499 57.724 58.200 0.038 0.000 0.933 482 S CB -0.110 63.114 63.200 0.042 0.000 0.788 482 S HN 0.499 nan 8.310 nan 0.000 0.488 483 A N 1.660 124.504 122.820 0.039 0.000 2.511 483 A HA 0.222 4.544 4.320 0.003 0.000 0.242 483 A C 1.213 178.824 177.584 0.044 0.000 1.069 483 A CA -0.095 51.964 52.037 0.037 0.000 0.763 483 A CB -0.009 19.011 19.000 0.034 0.000 1.001 483 A HN 0.563 nan 8.150 nan 0.000 0.498 484 E N 0.961 121.184 120.200 0.038 0.000 2.077 484 E HA -0.141 4.211 4.350 0.003 0.000 0.193 484 E C -0.469 176.174 176.600 0.072 0.000 0.989 484 E CA 1.146 57.576 56.400 0.049 0.000 0.800 484 E CB 0.138 29.861 29.700 0.038 0.000 0.746 484 E HN 0.730 nan 8.360 nan 0.000 0.452 485 D N 0.951 121.380 120.400 0.048 0.000 2.462 485 D HA 0.130 4.772 4.640 0.003 0.000 0.249 485 D C -2.263 174.083 176.300 0.076 0.000 1.117 485 D CA -1.450 52.594 54.000 0.073 0.000 0.900 485 D CB 1.568 42.315 40.800 -0.088 0.000 1.039 485 D HN 0.162 nan 8.370 nan 0.000 0.516 486 P HA 0.156 nan 4.420 nan 0.000 0.220 486 P C -0.887 176.567 177.300 0.256 0.000 1.793 486 P CA -0.329 62.870 63.100 0.164 0.000 0.917 486 P CB -0.754 31.024 31.700 0.130 0.000 1.755 487 F N -1.199 118.671 119.950 -0.134 0.000 2.645 487 F HA 0.698 5.227 4.527 0.003 0.000 0.310 487 F C -1.530 174.074 175.800 -0.326 0.000 1.102 487 F CA -2.195 55.597 58.000 -0.347 0.000 0.952 487 F CB 0.934 39.532 39.000 -0.671 0.000 1.326 487 F HN -0.290 nan 8.300 nan 0.000 0.456 488 I N 2.016 122.359 120.570 -0.378 0.000 2.582 488 I HA 0.778 4.950 4.170 0.003 0.000 0.292 488 I C -0.953 174.968 176.117 -0.327 0.000 1.066 488 I CA -1.123 59.983 61.300 -0.324 0.000 1.053 488 I CB 2.127 40.056 38.000 -0.119 0.000 1.241 488 I HN 1.033 nan 8.210 nan 0.000 0.421 489 A N 7.381 130.064 122.820 -0.229 0.000 2.398 489 A HA 0.908 5.230 4.320 0.003 0.000 0.301 489 A C -0.946 176.673 177.584 0.060 0.000 1.041 489 A CA -0.483 51.474 52.037 -0.135 0.000 0.711 489 A CB 1.380 20.223 19.000 -0.260 0.000 1.240 489 A HN 0.707 nan 8.150 nan 0.000 0.420 490 I N 0.014 120.695 120.570 0.185 0.000 2.730 490 I HA 0.951 5.123 4.170 0.003 0.000 0.298 490 I C -0.614 175.627 176.117 0.206 0.000 1.089 490 I CA -0.922 60.449 61.300 0.118 0.000 1.041 490 I CB 2.393 40.402 38.000 0.015 0.000 1.235 490 I HN 0.951 nan 8.210 nan 0.000 0.423 491 H N 2.688 121.871 119.070 0.189 0.000 2.960 491 H HA 0.730 5.288 4.556 0.003 0.000 0.323 491 H C 0.384 175.823 175.328 0.185 0.000 1.326 491 H CA -0.385 55.700 56.048 0.061 0.000 1.124 491 H CB 1.082 30.738 29.762 -0.176 0.000 1.853 491 H HN 0.654 nan 8.280 nan 0.000 0.536 492 A N 0.124 123.129 122.820 0.309 0.000 1.958 492 A HA -0.220 4.102 4.320 0.003 0.000 0.221 492 A C 1.494 179.182 177.584 0.173 0.000 1.178 492 A CA 2.086 54.259 52.037 0.226 0.000 0.642 492 A CB -0.872 18.195 19.000 0.111 0.000 0.816 492 A HN 0.803 nan 8.150 nan 0.000 0.453 493 E N -0.332 120.066 120.200 0.330 0.000 2.489 493 E HA 0.006 4.358 4.350 0.003 0.000 0.193 493 E C 1.404 178.027 176.600 0.037 0.000 1.057 493 E CA 0.540 57.055 56.400 0.192 0.000 0.866 493 E CB 0.053 29.886 29.700 0.221 0.000 0.916 493 E HN 0.748 nan 8.360 nan 0.000 0.500 494 S N 0.087 115.682 115.700 -0.176 0.000 2.539 494 S HA 0.110 4.582 4.470 0.003 0.000 0.221 494 S C 0.620 175.096 174.600 -0.207 0.000 0.987 494 S CA -0.435 57.614 58.200 -0.251 0.000 0.929 494 S CB 0.150 63.081 63.200 -0.448 0.000 0.832 494 S HN -0.043 nan 8.310 nan 0.000 0.492 495 K N 1.804 122.027 120.400 -0.296 0.000 2.350 495 K HA 0.305 4.627 4.320 0.003 0.000 0.279 495 K C -0.112 176.265 176.600 -0.371 0.000 1.027 495 K CA -0.359 55.542 56.287 -0.643 0.000 0.969 495 K CB 0.402 32.438 32.500 -0.773 0.000 0.954 495 K HN 0.343 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.008 121.223 -0.359 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.710 54.840 -0.217 0.000 0.813 496 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502