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 2z73_1_B DATA FIRST_RESID 9 DATA SEQUENCE ETWWYNPSIV VHPHWREFDQ VPDAVYYSLG IFIGICGIIG CGGNGIVIYL DATA SEQUENCE FTKTKSLQTP ANMFIINLAF SDFTFSLVNG FPLMTISCFL KKWIFGFAAc DATA SEQUENCE KVYGFIGGIF GFMSIMTMAM ISIDRYNVIG RPMAASKKMS HRRAFIMIIF DATA SEQUENCE VWLWSVLWAI GPIFGWGAYT LEGVLCNcSF DYISRDSTTR SNILCMFILG DATA SEQUENCE FFGPILIIFF CYFNIVMSVS NHEKEMAAMA KRLNAKELRK AQAGANAEMR DATA SEQUENCE LAKISIVIVS QFLLSWSPYA VVALLAQFGP LEWVTPYAAQ LPVMFAKASA DATA SEQUENCE IHNPMIYSVS HPKFREAISQ TFPWVLTCCQ FDDKETEDDK DAETEIP 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.560 176.600 -0.066 0.000 1.382 9 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 9 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 10 T N -2.501 111.956 114.554 -0.161 0.000 2.831 10 T HA 0.510 4.862 4.350 0.003 0.000 0.287 10 T C 0.063 174.668 174.700 -0.158 0.000 1.070 10 T CA -0.337 61.648 62.100 -0.192 0.000 1.010 10 T CB 1.306 69.806 68.868 -0.613 0.000 1.264 10 T HN 0.183 nan 8.240 nan 0.000 0.532 11 W N -0.342 120.815 121.300 -0.238 0.000 2.873 11 W HA 0.244 4.906 4.660 0.003 0.000 0.282 11 W C 1.406 177.873 176.519 -0.088 0.000 1.118 11 W CA -0.184 57.103 57.345 -0.097 0.000 1.480 11 W CB -0.379 29.116 29.460 0.059 0.000 0.954 11 W HN 0.831 nan 8.180 nan 0.000 0.591 12 W N 1.295 121.977 121.300 -1.030 0.000 2.863 12 W HA 0.164 4.826 4.660 0.003 0.000 0.258 12 W C 0.189 176.484 176.519 -0.373 0.000 1.298 12 W CA -0.669 56.056 57.345 -1.033 0.000 1.451 12 W CB -1.741 26.954 29.460 -1.274 0.000 1.107 12 W HN -0.216 nan 8.180 nan 0.000 0.641 13 Y N 4.342 123.821 120.300 -1.368 0.000 2.895 13 Y HA -0.055 4.497 4.550 0.003 0.000 0.334 13 Y C 0.118 175.800 175.900 -0.363 0.000 1.261 13 Y CA 1.263 58.766 58.100 -0.996 0.000 1.560 13 Y CB 0.170 38.054 38.460 -0.960 0.000 1.253 13 Y HN -0.124 nan 8.280 nan 0.000 0.582 14 N N 8.057 126.101 118.700 -1.092 0.000 2.410 14 N HA 0.240 4.982 4.740 0.003 0.000 0.287 14 N C -2.236 172.684 175.510 -0.982 0.000 1.044 14 N CA -1.845 50.743 53.050 -0.770 0.000 0.881 14 N CB 2.263 40.554 38.487 -0.325 0.000 1.405 14 N HN 0.392 nan 8.380 nan 0.000 0.490 15 P HA 0.004 nan 4.420 nan 0.000 0.226 15 P C 0.621 177.803 177.300 -0.197 0.000 1.153 15 P CA 0.830 63.724 63.100 -0.343 0.000 0.777 15 P CB 0.686 32.320 31.700 -0.111 0.000 0.794 16 S N -0.429 115.157 115.700 -0.191 0.000 2.460 16 S HA 0.172 4.644 4.470 0.003 0.000 0.226 16 S C 1.123 175.563 174.600 -0.267 0.000 1.057 16 S CA 0.283 58.415 58.200 -0.113 0.000 0.948 16 S CB 0.038 63.250 63.200 0.019 0.000 0.822 16 S HN 0.076 nan 8.310 nan 0.000 0.512 17 I N 1.652 122.024 120.570 -0.329 0.000 2.465 17 I HA 0.334 4.506 4.170 0.003 0.000 0.291 17 I C -0.942 174.975 176.117 -0.334 0.000 1.014 17 I CA -0.877 60.112 61.300 -0.518 0.000 1.093 17 I CB 2.128 39.880 38.000 -0.414 0.000 1.267 17 I HN -0.173 nan 8.210 nan 0.000 0.431 18 V N 6.773 126.496 119.914 -0.318 0.000 2.415 18 V HA 0.076 4.197 4.120 0.003 0.000 0.267 18 V C 0.397 176.460 176.094 -0.052 0.000 1.042 18 V CA -0.357 61.872 62.300 -0.119 0.000 1.000 18 V CB 0.862 32.629 31.823 -0.094 0.000 1.015 18 V HN 0.389 nan 8.190 nan 0.000 0.478 19 V N 5.602 125.546 119.914 0.051 0.000 2.614 19 V HA 0.101 4.223 4.120 0.003 0.000 0.291 19 V C 0.721 176.827 176.094 0.020 0.000 1.049 19 V CA -0.462 61.888 62.300 0.083 0.000 1.038 19 V CB 0.739 32.673 31.823 0.185 0.000 0.980 19 V HN 0.816 nan 8.190 nan 0.000 0.481 20 H N 7.149 126.259 119.070 0.066 0.000 2.928 20 H HA 0.065 4.623 4.556 0.003 0.000 0.338 20 H C -1.708 173.537 175.328 -0.138 0.000 1.047 20 H CA -1.282 54.755 56.048 -0.019 0.000 1.435 20 H CB 1.734 31.497 29.762 0.002 0.000 1.428 20 H HN 0.390 nan 8.280 nan 0.000 0.590 21 P HA -0.212 nan 4.420 nan 0.000 0.216 21 P C 1.283 178.490 177.300 -0.154 0.000 1.154 21 P CA 1.696 64.594 63.100 -0.337 0.000 0.865 21 P CB -0.025 31.468 31.700 -0.346 0.000 0.789 22 H N -1.890 117.183 119.070 0.004 0.000 2.394 22 H HA -0.174 4.384 4.556 0.003 0.000 0.297 22 H C 1.533 176.813 175.328 -0.079 0.000 1.113 22 H CA 1.829 57.782 56.048 -0.158 0.000 1.277 22 H CB -0.972 28.538 29.762 -0.420 0.000 1.370 22 H HN 0.281 nan 8.280 nan 0.000 0.506 23 W N 0.254 121.539 121.300 -0.025 0.000 2.576 23 W HA 0.076 4.738 4.660 0.003 0.000 0.270 23 W C 2.396 178.849 176.519 -0.110 0.000 1.255 23 W CA 0.181 57.519 57.345 -0.012 0.000 1.314 23 W CB 0.208 29.662 29.460 -0.010 0.000 1.101 23 W HN 0.102 nan 8.180 nan 0.000 0.595 24 R N 1.095 121.423 120.500 -0.286 0.000 2.148 24 R HA -0.122 4.220 4.340 0.003 0.000 0.223 24 R C 1.786 177.876 176.300 -0.351 0.000 1.088 24 R CA 1.497 57.103 56.100 -0.823 0.000 0.985 24 R CB -0.663 28.710 30.300 -1.544 0.000 0.880 24 R HN 0.401 nan 8.270 nan 0.000 0.451 25 E N 0.638 120.642 120.200 -0.326 0.000 2.478 25 E HA -0.077 4.274 4.350 0.003 0.000 0.198 25 E C -0.284 176.095 176.600 -0.367 0.000 1.046 25 E CA 0.350 56.529 56.400 -0.369 0.000 0.870 25 E CB -0.023 29.364 29.700 -0.522 0.000 0.818 25 E HN 0.128 nan 8.360 nan 0.000 0.527 26 F N 1.730 121.767 119.950 0.145 0.000 2.380 26 F HA 0.299 4.828 4.527 0.003 0.000 0.321 26 F C 0.755 176.772 175.800 0.361 0.000 1.103 26 F CA -1.091 57.033 58.000 0.206 0.000 1.067 26 F CB 0.650 39.758 39.000 0.181 0.000 1.265 26 F HN -0.201 nan 8.300 nan 0.000 0.517 27 D N 0.196 120.799 120.400 0.338 0.000 2.313 27 D HA 0.103 4.745 4.640 0.003 0.000 0.247 27 D C -0.377 175.740 176.300 -0.305 0.000 1.094 27 D CA -0.359 53.679 54.000 0.064 0.000 0.925 27 D CB 0.805 41.605 40.800 -0.000 0.000 1.188 27 D HN 0.444 nan 8.370 nan 0.000 0.430 28 Q N 1.021 120.269 119.800 -0.921 0.000 2.313 28 Q HA 0.286 4.628 4.340 0.003 0.000 0.266 28 Q C -0.224 175.460 176.000 -0.526 0.000 0.989 28 Q CA -0.694 54.319 55.803 -1.317 0.000 0.890 28 Q CB 0.811 28.674 28.738 -1.459 0.000 1.200 28 Q HN 0.383 nan 8.270 nan 0.000 0.396 29 V N 1.967 121.641 119.914 -0.399 0.000 3.185 29 V HA 0.473 4.595 4.120 0.003 0.000 0.305 29 V C -2.288 173.748 176.094 -0.096 0.000 1.090 29 V CA -1.650 60.517 62.300 -0.221 0.000 1.107 29 V CB 0.051 31.726 31.823 -0.246 0.000 1.061 29 V HN 0.794 nan 8.190 nan 0.000 0.480 30 P HA 0.213 nan 4.420 nan 0.000 0.271 30 P C 0.089 177.366 177.300 -0.038 0.000 1.218 30 P CA -0.128 62.949 63.100 -0.038 0.000 0.780 30 P CB 0.403 32.083 31.700 -0.035 0.000 0.901 31 D N 2.080 122.400 120.400 -0.133 0.000 2.172 31 D HA -0.233 4.409 4.640 0.003 0.000 0.196 31 D C 1.838 177.750 176.300 -0.647 0.000 0.999 31 D CA 1.965 55.674 54.000 -0.485 0.000 0.856 31 D CB -0.684 39.720 40.800 -0.660 0.000 0.934 31 D HN 0.403 nan 8.370 nan 0.000 0.453 32 A N 0.837 123.489 122.820 -0.279 0.000 1.940 32 A HA -0.164 4.158 4.320 0.003 0.000 0.219 32 A C 2.610 180.187 177.584 -0.010 0.000 1.176 32 A CA 1.440 53.428 52.037 -0.081 0.000 0.631 32 A CB -0.751 18.241 19.000 -0.014 0.000 0.814 32 A HN 0.176 nan 8.150 nan 0.000 0.446 33 V N -1.562 118.324 119.914 -0.047 0.000 2.261 33 V HA -0.288 3.834 4.120 0.003 0.000 0.246 33 V C 2.336 178.442 176.094 0.020 0.000 1.047 33 V CA 2.070 64.341 62.300 -0.050 0.000 1.015 33 V CB -1.131 30.639 31.823 -0.088 0.000 0.642 33 V HN 0.630 nan 8.190 nan 0.000 0.446 34 Y N -0.484 119.812 120.300 -0.006 0.000 2.081 34 Y HA -0.280 4.271 4.550 0.002 0.000 0.280 34 Y C 2.464 178.550 175.900 0.310 0.000 1.163 34 Y CA 2.143 60.303 58.100 0.099 0.000 1.135 34 Y CB -0.914 37.573 38.460 0.045 0.000 0.970 34 Y HN 0.238 nan 8.280 nan 0.000 0.498 35 Y N -1.356 119.185 120.300 0.402 0.000 2.207 35 Y HA -0.293 4.258 4.550 0.002 0.000 0.287 35 Y C 2.654 178.771 175.900 0.361 0.000 1.156 35 Y CA 0.587 58.946 58.100 0.432 0.000 1.182 35 Y CB -0.440 38.169 38.460 0.249 0.000 0.979 35 Y HN 0.057 nan 8.280 nan 0.000 0.521 36 S N 0.566 116.490 115.700 0.373 0.000 2.368 36 S HA -0.148 4.324 4.470 0.003 0.000 0.224 36 S C 1.962 176.714 174.600 0.254 0.000 1.029 36 S CA 0.977 59.328 58.200 0.252 0.000 0.988 36 S CB -0.460 62.812 63.200 0.121 0.000 0.838 36 S HN 0.314 nan 8.310 nan 0.000 0.462 37 L N 1.035 122.389 121.223 0.217 0.000 2.017 37 L HA -0.072 4.270 4.340 0.003 0.000 0.208 37 L C 2.820 179.821 176.870 0.218 0.000 1.073 37 L CA 1.280 56.237 54.840 0.195 0.000 0.745 37 L CB -1.225 40.916 42.059 0.137 0.000 0.894 37 L HN 0.418 nan 8.230 nan 0.000 0.432 38 G N 1.184 110.087 108.800 0.172 0.000 2.476 38 G HA2 -0.276 3.685 3.960 0.003 0.000 0.218 38 G HA3 -0.276 3.685 3.960 0.003 0.000 0.218 38 G C 1.506 176.394 174.900 -0.021 0.000 1.164 38 G CA 1.274 46.297 45.100 -0.128 0.000 0.768 38 G HN 0.550 nan 8.290 nan 0.000 0.560 39 I N -2.625 118.089 120.570 0.241 0.000 2.500 39 I HA 0.145 4.317 4.170 0.003 0.000 0.252 39 I C 2.481 178.688 176.117 0.150 0.000 1.142 39 I CA 0.728 62.169 61.300 0.235 0.000 1.451 39 I CB -0.485 37.688 38.000 0.289 0.000 1.093 39 I HN 0.073 nan 8.210 nan 0.000 0.430 40 F N 2.405 122.400 119.950 0.076 0.000 2.069 40 F HA -0.207 4.321 4.527 0.002 0.000 0.298 40 F C 2.184 177.992 175.800 0.013 0.000 1.113 40 F CA 1.804 59.829 58.000 0.042 0.000 1.214 40 F CB -0.279 38.745 39.000 0.041 0.000 0.978 40 F HN 0.009 nan 8.300 nan 0.000 0.474 41 I N 0.934 121.515 120.570 0.019 0.000 2.493 41 I HA -0.023 4.149 4.170 0.003 0.000 0.254 41 I C 2.440 178.484 176.117 -0.121 0.000 1.160 41 I CA 1.550 62.797 61.300 -0.088 0.000 1.445 41 I CB -1.230 36.820 38.000 0.084 0.000 1.086 41 I HN 0.236 nan 8.210 nan 0.000 0.433 42 G N 0.589 109.354 108.800 -0.059 0.000 2.418 42 G HA2 -0.216 3.745 3.960 0.003 0.000 0.217 42 G HA3 -0.216 3.745 3.960 0.003 0.000 0.217 42 G C 1.724 176.563 174.900 -0.101 0.000 1.158 42 G CA 1.002 46.081 45.100 -0.034 0.000 0.771 42 G HN 0.457 nan 8.290 nan 0.000 0.545 43 I N 0.366 120.850 120.570 -0.144 0.000 2.361 43 I HA -0.170 4.002 4.170 0.003 0.000 0.251 43 I C 2.660 178.637 176.117 -0.233 0.000 1.133 43 I CA 0.345 61.543 61.300 -0.169 0.000 1.413 43 I CB -0.243 37.659 38.000 -0.163 0.000 1.073 43 I HN 0.196 nan 8.210 nan 0.000 0.424 44 C N 0.841 119.938 119.300 -0.337 0.000 2.440 44 C HA -0.069 4.392 4.460 0.003 0.000 0.278 44 C C 2.987 177.846 174.990 -0.219 0.000 1.295 44 C CA 1.063 59.880 59.018 -0.334 0.000 1.738 44 C CB -1.596 25.905 27.740 -0.398 0.000 1.987 44 C HN 0.653 nan 8.230 nan 0.000 0.492 45 G N 0.570 109.266 108.800 -0.174 0.000 2.421 45 G HA2 -0.159 3.803 3.960 0.003 0.000 0.216 45 G HA3 -0.159 3.803 3.960 0.003 0.000 0.216 45 G C 1.462 176.272 174.900 -0.149 0.000 1.171 45 G CA 0.821 45.829 45.100 -0.153 0.000 0.775 45 G HN 0.512 nan 8.290 nan 0.000 0.543 46 I N 0.592 121.087 120.570 -0.125 0.000 2.076 46 I HA -0.175 3.997 4.170 0.003 0.000 0.237 46 I C 2.719 178.789 176.117 -0.079 0.000 1.059 46 I CA 1.128 62.370 61.300 -0.098 0.000 1.317 46 I CB -0.271 37.676 38.000 -0.089 0.000 1.037 46 I HN 0.127 nan 8.210 nan 0.000 0.398 47 I N 0.593 121.107 120.570 -0.092 0.000 2.286 47 I HA -0.210 3.962 4.170 0.003 0.000 0.248 47 I C 2.616 178.688 176.117 -0.074 0.000 1.115 47 I CA 1.524 62.782 61.300 -0.070 0.000 1.392 47 I CB -0.908 37.037 38.000 -0.091 0.000 1.065 47 I HN 0.312 nan 8.210 nan 0.000 0.418 48 G N 0.132 108.858 108.800 -0.124 0.000 2.434 48 G HA2 -0.219 3.743 3.960 0.003 0.000 0.214 48 G HA3 -0.219 3.743 3.960 0.003 0.000 0.214 48 G C 1.709 176.557 174.900 -0.086 0.000 1.202 48 G CA 0.928 45.952 45.100 -0.126 0.000 0.788 48 G HN 0.395 nan 8.290 nan 0.000 0.539 49 C N 0.906 120.102 119.300 -0.174 0.000 2.429 49 C HA 0.096 4.557 4.460 0.003 0.000 0.277 49 C C 3.216 178.327 174.990 0.202 0.000 1.262 49 C CA 0.686 59.617 59.018 -0.146 0.000 1.733 49 C CB -1.153 26.401 27.740 -0.309 0.000 2.010 49 C HN 0.519 nan 8.230 nan 0.000 0.483 50 G N 0.472 109.318 108.800 0.076 0.000 2.434 50 G HA2 0.050 4.011 3.960 0.003 0.000 0.214 50 G HA3 0.050 4.011 3.960 0.003 0.000 0.214 50 G C 1.823 176.770 174.900 0.079 0.000 1.202 50 G CA 1.115 46.257 45.100 0.071 0.000 0.788 50 G HN 0.549 nan 8.290 nan 0.000 0.539 51 G N 0.797 109.639 108.800 0.070 0.000 2.446 51 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 51 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 51 G C 1.728 176.724 174.900 0.159 0.000 1.168 51 G CA 1.002 46.161 45.100 0.097 0.000 0.771 51 G HN 0.391 nan 8.290 nan 0.000 0.551 52 N N 1.105 119.909 118.700 0.174 0.000 2.381 52 N HA -0.070 4.672 4.740 0.003 0.000 0.182 52 N C 2.311 177.958 175.510 0.227 0.000 1.025 52 N CA 1.052 54.233 53.050 0.218 0.000 0.888 52 N CB -0.270 38.370 38.487 0.254 0.000 0.965 52 N HN 0.342 nan 8.380 nan 0.000 0.438 53 G N 1.238 110.181 108.800 0.239 0.000 2.394 53 G HA2 -0.115 3.847 3.960 0.003 0.000 0.215 53 G HA3 -0.115 3.847 3.960 0.003 0.000 0.215 53 G C 1.691 176.685 174.900 0.156 0.000 1.165 53 G CA 0.140 45.308 45.100 0.112 0.000 0.784 53 G HN 0.205 nan 8.290 nan 0.000 0.535 54 I N 0.393 121.060 120.570 0.161 0.000 2.127 54 I HA -0.188 3.984 4.170 0.003 0.000 0.241 54 I C 2.790 179.173 176.117 0.444 0.000 1.075 54 I CA 1.062 62.509 61.300 0.245 0.000 1.334 54 I CB -0.337 37.765 38.000 0.169 0.000 1.040 54 I HN 0.133 nan 8.210 nan 0.000 0.405 55 V N 1.387 121.546 119.914 0.410 0.000 2.343 55 V HA -0.259 3.863 4.120 0.003 0.000 0.247 55 V C 2.246 178.539 176.094 0.332 0.000 1.051 55 V CA 1.876 64.413 62.300 0.395 0.000 1.036 55 V CB -0.219 31.684 31.823 0.135 0.000 0.654 55 V HN 0.299 nan 8.190 nan 0.000 0.451 56 I N -0.951 119.758 120.570 0.231 0.000 2.179 56 I HA -0.217 3.955 4.170 0.003 0.000 0.242 56 I C 2.391 178.644 176.117 0.227 0.000 1.088 56 I CA 2.432 63.841 61.300 0.182 0.000 1.357 56 I CB -0.557 37.511 38.000 0.114 0.000 1.051 56 I HN 0.513 nan 8.210 nan 0.000 0.409 57 Y N 1.409 121.799 120.300 0.149 0.000 2.070 57 Y HA -0.311 4.241 4.550 0.003 0.000 0.280 57 Y C 2.405 178.409 175.900 0.173 0.000 1.148 57 Y CA 1.729 59.920 58.100 0.151 0.000 1.125 57 Y CB -0.238 38.329 38.460 0.178 0.000 0.975 57 Y HN -0.039 nan 8.280 nan 0.000 0.492 58 L N -0.663 120.715 121.223 0.259 0.000 2.046 58 L HA -0.200 4.142 4.340 0.003 0.000 0.208 58 L C 2.194 179.048 176.870 -0.026 0.000 1.077 58 L CA 1.710 56.606 54.840 0.094 0.000 0.747 58 L CB -1.128 41.121 42.059 0.317 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 F N -0.617 119.337 119.950 0.008 0.000 2.259 59 F HA -0.160 4.368 4.527 0.002 0.000 0.298 59 F C 2.517 178.263 175.800 -0.089 0.000 1.088 59 F CA 1.538 59.503 58.000 -0.059 0.000 1.358 59 F CB -0.744 38.198 39.000 -0.097 0.000 1.040 59 F HN 0.219 nan 8.300 nan 0.000 0.505 60 T N -3.605 110.985 114.554 0.060 0.000 3.081 60 T HA 0.018 4.370 4.350 0.003 0.000 0.255 60 T C 1.732 176.362 174.700 -0.116 0.000 1.113 60 T CA 0.474 62.559 62.100 -0.025 0.000 1.082 60 T CB 0.087 68.942 68.868 -0.023 0.000 0.939 60 T HN -0.008 nan 8.240 nan 0.000 0.506 61 K N 1.115 121.393 120.400 -0.203 0.000 2.306 61 K HA 0.204 4.526 4.320 0.003 0.000 0.200 61 K C 0.764 177.243 176.600 -0.201 0.000 1.083 61 K CA 0.396 56.534 56.287 -0.249 0.000 0.959 61 K CB -0.511 31.718 32.500 -0.451 0.000 0.994 61 K HN 0.260 nan 8.250 nan 0.000 0.492 62 T N 3.303 117.729 114.554 -0.212 0.000 2.765 62 T HA 0.034 4.386 4.350 0.003 0.000 0.284 62 T C 1.114 175.721 174.700 -0.155 0.000 0.946 62 T CA 0.302 62.287 62.100 -0.191 0.000 1.185 62 T CB 0.735 69.462 68.868 -0.235 0.000 0.887 62 T HN -0.069 nan 8.240 nan 0.000 0.532 63 K N 2.500 122.826 120.400 -0.122 0.000 2.103 63 K HA -0.119 4.203 4.320 0.003 0.000 0.207 63 K C 2.521 179.069 176.600 -0.086 0.000 1.048 63 K CA 1.528 57.758 56.287 -0.095 0.000 0.930 63 K CB -0.329 32.125 32.500 -0.077 0.000 0.716 63 K HN 0.687 nan 8.250 nan 0.000 0.444 64 S N -0.078 115.566 115.700 -0.094 0.000 2.423 64 S HA -0.080 4.392 4.470 0.003 0.000 0.231 64 S C 1.523 176.077 174.600 -0.077 0.000 1.014 64 S CA 0.823 58.979 58.200 -0.073 0.000 0.965 64 S CB -0.293 62.866 63.200 -0.069 0.000 0.785 64 S HN 0.242 nan 8.310 nan 0.000 0.495 65 L N 0.312 121.455 121.223 -0.134 0.000 2.629 65 L HA 0.317 4.658 4.340 0.003 0.000 0.230 65 L C 1.339 178.181 176.870 -0.047 0.000 1.151 65 L CA -0.017 54.733 54.840 -0.150 0.000 0.924 65 L CB -0.251 41.531 42.059 -0.461 0.000 1.137 65 L HN 0.205 nan 8.230 nan 0.000 0.457 66 Q N 0.586 120.356 119.800 -0.051 0.000 2.265 66 Q HA 0.021 4.363 4.340 0.003 0.000 0.217 66 Q C 0.828 176.806 176.000 -0.036 0.000 0.916 66 Q CA 0.056 55.833 55.803 -0.043 0.000 0.948 66 Q CB -0.284 28.414 28.738 -0.067 0.000 1.020 66 Q HN 0.381 nan 8.270 nan 0.000 0.462 67 T N -3.810 110.742 114.554 -0.005 0.000 2.904 67 T HA 0.244 4.596 4.350 0.003 0.000 0.290 67 T C -1.685 172.998 174.700 -0.028 0.000 1.018 67 T CA -1.803 60.294 62.100 -0.006 0.000 1.075 67 T CB 1.285 70.168 68.868 0.025 0.000 0.986 67 T HN -0.097 nan 8.240 nan 0.000 0.523 68 P HA -0.157 nan 4.420 nan 0.000 0.213 68 P C 1.838 179.022 177.300 -0.192 0.000 1.176 68 P CA 2.024 65.066 63.100 -0.097 0.000 0.919 68 P CB -0.428 31.245 31.700 -0.043 0.000 0.791 69 A N -0.635 122.107 122.820 -0.130 0.000 1.971 69 A HA -0.340 3.982 4.320 0.003 0.000 0.222 69 A C 2.052 179.574 177.584 -0.104 0.000 1.182 69 A CA 2.425 54.388 52.037 -0.123 0.000 0.649 69 A CB -1.997 17.076 19.000 0.121 0.000 0.818 69 A HN 0.312 nan 8.150 nan 0.000 0.458 70 N N -0.909 117.777 118.700 -0.023 0.000 2.348 70 N HA -0.145 4.597 4.740 0.003 0.000 0.185 70 N C 1.662 177.130 175.510 -0.069 0.000 1.019 70 N CA 1.292 54.350 53.050 0.014 0.000 0.880 70 N CB -0.270 38.323 38.487 0.176 0.000 0.965 70 N HN 0.575 nan 8.380 nan 0.000 0.437 71 M N -0.272 119.238 119.600 -0.150 0.000 2.267 71 M HA -0.155 4.326 4.480 0.003 0.000 0.263 71 M C 1.077 177.371 176.300 -0.010 0.000 1.063 71 M CA 1.263 56.493 55.300 -0.117 0.000 1.090 71 M CB -0.204 32.289 32.600 -0.177 0.000 1.392 71 M HN 0.126 nan 8.290 nan 0.000 0.422 72 F N 0.392 120.376 119.950 0.057 0.000 2.186 72 F HA -0.120 4.409 4.527 0.003 0.000 0.299 72 F C 2.151 177.959 175.800 0.013 0.000 1.090 72 F CA 0.945 58.983 58.000 0.063 0.000 1.307 72 F CB -0.907 38.134 39.000 0.068 0.000 1.019 72 F HN 0.068 nan 8.300 nan 0.000 0.489 73 I N -0.375 120.239 120.570 0.074 0.000 2.202 73 I HA -0.295 3.877 4.170 0.003 0.000 0.242 73 I C 2.368 178.406 176.117 -0.131 0.000 1.091 73 I CA 1.247 62.459 61.300 -0.146 0.000 1.368 73 I CB -0.455 37.158 38.000 -0.644 0.000 1.058 73 I HN 0.043 nan 8.210 nan 0.000 0.410 74 I N 0.861 121.355 120.570 -0.126 0.000 2.163 74 I HA -0.355 3.817 4.170 0.003 0.000 0.243 74 I C 2.323 178.527 176.117 0.146 0.000 1.085 74 I CA 1.899 63.191 61.300 -0.012 0.000 1.347 74 I CB -0.572 37.438 38.000 0.018 0.000 1.044 74 I HN 0.318 nan 8.210 nan 0.000 0.408 75 N N 1.069 119.895 118.700 0.210 0.000 2.223 75 N HA -0.175 4.567 4.740 0.003 0.000 0.185 75 N C 1.902 177.609 175.510 0.328 0.000 1.016 75 N CA 1.033 54.289 53.050 0.343 0.000 0.863 75 N CB -0.110 38.617 38.487 0.399 0.000 0.983 75 N HN 0.283 nan 8.380 nan 0.000 0.429 76 L N -0.387 120.972 121.223 0.227 0.000 2.056 76 L HA -0.085 4.257 4.340 0.003 0.000 0.207 76 L C 2.155 179.129 176.870 0.173 0.000 1.078 76 L CA 1.359 56.309 54.840 0.183 0.000 0.749 76 L CB -0.513 41.636 42.059 0.151 0.000 0.901 76 L HN 0.294 nan 8.230 nan 0.000 0.433 77 A N -0.387 122.530 122.820 0.161 0.000 1.877 77 A HA -0.301 4.021 4.320 0.003 0.000 0.216 77 A C 2.098 179.803 177.584 0.202 0.000 1.186 77 A CA 1.656 53.786 52.037 0.155 0.000 0.620 77 A CB -0.962 18.106 19.000 0.114 0.000 0.822 77 A HN 0.492 nan 8.150 nan 0.000 0.443 78 F N 0.937 120.950 119.950 0.105 0.000 2.126 78 F HA -0.169 4.360 4.527 0.003 0.000 0.299 78 F C 2.691 178.522 175.800 0.053 0.000 1.096 78 F CA 1.853 59.914 58.000 0.103 0.000 1.255 78 F CB -0.488 38.601 39.000 0.149 0.000 0.997 78 F HN 0.237 nan 8.300 nan 0.000 0.479 79 S N -0.016 115.719 115.700 0.058 0.000 2.348 79 S HA -0.210 4.262 4.470 0.003 0.000 0.221 79 S C 1.855 176.338 174.600 -0.196 0.000 1.033 79 S CA 1.806 59.919 58.200 -0.146 0.000 1.010 79 S CB -0.657 62.710 63.200 0.278 0.000 0.891 79 S HN 0.495 nan 8.310 nan 0.000 0.442 80 D N 0.195 120.591 120.400 -0.007 0.000 2.178 80 D HA -0.065 4.577 4.640 0.003 0.000 0.201 80 D C 1.527 177.797 176.300 -0.050 0.000 0.980 80 D CA 0.744 54.742 54.000 -0.005 0.000 0.842 80 D CB -0.446 40.366 40.800 0.020 0.000 0.948 80 D HN 0.501 nan 8.370 nan 0.000 0.472 81 F N 1.844 121.668 119.950 -0.210 0.000 2.051 81 F HA -0.230 4.298 4.527 0.003 0.000 0.296 81 F C 2.345 177.949 175.800 -0.326 0.000 1.122 81 F CA 1.676 59.537 58.000 -0.231 0.000 1.201 81 F CB -0.610 38.246 39.000 -0.239 0.000 0.978 81 F HN -0.136 nan 8.300 nan 0.000 0.472 82 T N 0.823 115.095 114.554 -0.470 0.000 2.720 82 T HA -0.259 4.092 4.350 0.003 0.000 0.268 82 T C 1.724 176.133 174.700 -0.484 0.000 1.037 82 T CA 1.702 63.425 62.100 -0.627 0.000 1.144 82 T CB -0.929 67.249 68.868 -1.149 0.000 0.864 82 T HN 0.351 nan 8.240 nan 0.000 0.444 83 F N 2.273 121.928 119.950 -0.491 0.000 2.095 83 F HA -0.166 4.362 4.527 0.002 0.000 0.298 83 F C 2.527 178.137 175.800 -0.316 0.000 1.104 83 F CA 1.350 59.171 58.000 -0.298 0.000 1.232 83 F CB -0.490 38.422 39.000 -0.147 0.000 0.987 83 F HN 0.054 nan 8.300 nan 0.000 0.475 84 S N 0.751 116.416 115.700 -0.059 0.000 2.402 84 S HA -0.132 4.340 4.470 0.003 0.000 0.229 84 S C 2.143 176.560 174.600 -0.305 0.000 1.021 84 S CA 1.055 59.161 58.200 -0.157 0.000 0.974 84 S CB -0.515 62.557 63.200 -0.213 0.000 0.800 84 S HN 0.435 nan 8.310 nan 0.000 0.484 85 L N 1.466 122.419 121.223 -0.451 0.000 1.973 85 L HA -0.071 4.271 4.340 0.003 0.000 0.208 85 L C 2.172 178.859 176.870 -0.305 0.000 1.073 85 L CA 1.485 56.076 54.840 -0.414 0.000 0.746 85 L CB -0.474 41.280 42.059 -0.507 0.000 0.891 85 L HN 0.190 nan 8.230 nan 0.000 0.433 86 V N 0.210 119.911 119.914 -0.354 0.000 2.427 86 V HA -0.245 3.877 4.120 0.003 0.000 0.248 86 V C 1.933 177.787 176.094 -0.399 0.000 1.051 86 V CA 1.724 63.819 62.300 -0.342 0.000 1.048 86 V CB -0.739 30.858 31.823 -0.375 0.000 0.666 86 V HN 0.519 nan 8.190 nan 0.000 0.456 87 N N -0.051 118.305 118.700 -0.573 0.000 2.398 87 N HA 0.039 4.781 4.740 0.003 0.000 0.188 87 N C 1.233 176.701 175.510 -0.071 0.000 1.122 87 N CA 0.918 53.625 53.050 -0.572 0.000 0.866 87 N CB 0.796 38.723 38.487 -0.934 0.000 0.970 87 N HN 0.562 nan 8.380 nan 0.000 0.462 88 G N 0.372 109.117 108.800 -0.092 0.000 2.727 88 G HA2 0.179 4.140 3.960 0.003 0.000 0.212 88 G HA3 0.179 4.140 3.960 0.003 0.000 0.212 88 G C -0.460 174.436 174.900 -0.007 0.000 2.076 88 G CA -0.226 44.860 45.100 -0.023 0.000 0.744 88 G HN 0.137 nan 8.290 nan 0.000 0.775 89 F N 3.218 123.085 119.950 -0.139 0.000 2.404 89 F HA 0.568 5.097 4.527 0.005 0.000 0.339 89 F C -1.269 174.428 175.800 -0.171 0.000 1.105 89 F CA -2.282 55.631 58.000 -0.145 0.000 1.087 89 F CB 2.489 41.418 39.000 -0.118 0.000 1.143 89 F HN 0.090 nan 8.300 nan 0.000 0.491 90 P HA 0.014 nan 4.420 nan 0.000 0.238 90 P C 1.734 178.563 177.300 -0.785 0.000 1.183 90 P CA 0.635 62.851 63.100 -1.473 0.000 0.813 90 P CB 0.533 31.282 31.700 -1.585 0.000 0.944 91 L N -0.463 120.283 121.223 -0.795 0.000 1.997 91 L HA -0.227 4.115 4.340 0.003 0.000 0.227 91 L C 2.913 179.551 176.870 -0.388 0.000 1.087 91 L CA 2.214 56.548 54.840 -0.843 0.000 0.797 91 L CB -0.910 40.915 42.059 -0.390 0.000 0.902 91 L HN 0.016 nan 8.230 nan 0.000 0.441 92 M N -1.338 118.210 119.600 -0.087 0.000 2.248 92 M HA -0.128 4.354 4.480 0.003 0.000 0.265 92 M C 2.279 178.554 176.300 -0.040 0.000 1.079 92 M CA 1.565 56.889 55.300 0.039 0.000 1.150 92 M CB 0.033 32.729 32.600 0.159 0.000 1.366 92 M HN 0.195 nan 8.290 nan 0.000 0.433 93 T N 1.823 116.310 114.554 -0.112 0.000 2.607 93 T HA -0.159 4.193 4.350 0.003 0.000 0.267 93 T C 1.746 176.195 174.700 -0.419 0.000 1.049 93 T CA 1.721 63.648 62.100 -0.288 0.000 1.162 93 T CB -0.337 68.461 68.868 -0.117 0.000 0.863 93 T HN 0.286 nan 8.240 nan 0.000 0.424 94 I N 1.541 122.019 120.570 -0.153 0.000 2.454 94 I HA -0.093 4.078 4.170 0.003 0.000 0.254 94 I C 2.549 178.680 176.117 0.023 0.000 1.156 94 I CA 1.099 62.409 61.300 0.017 0.000 1.433 94 I CB -1.479 36.617 38.000 0.161 0.000 1.082 94 I HN 0.181 nan 8.210 nan 0.000 0.432 95 S N 0.072 115.784 115.700 0.020 0.000 2.368 95 S HA -0.142 4.330 4.470 0.003 0.000 0.224 95 S C 2.261 176.901 174.600 0.067 0.000 1.029 95 S CA 1.189 59.396 58.200 0.013 0.000 0.988 95 S CB -0.267 62.987 63.200 0.091 0.000 0.838 95 S HN 0.461 nan 8.310 nan 0.000 0.462 96 C N 1.032 120.375 119.300 0.071 0.000 2.436 96 C HA -0.021 4.441 4.460 0.003 0.000 0.277 96 C C 2.217 177.390 174.990 0.306 0.000 1.241 96 C CA 0.466 59.610 59.018 0.210 0.000 1.721 96 C CB -1.607 26.224 27.740 0.151 0.000 2.043 96 C HN 0.625 nan 8.230 nan 0.000 0.472 97 F N -0.160 119.903 119.950 0.188 0.000 2.373 97 F HA -0.135 4.394 4.527 0.003 0.000 0.300 97 F C 1.623 177.472 175.800 0.082 0.000 1.080 97 F CA 0.335 58.409 58.000 0.123 0.000 1.417 97 F CB -0.125 38.878 39.000 0.004 0.000 1.070 97 F HN 0.212 nan 8.300 nan 0.000 0.546 98 L N -0.244 121.089 121.223 0.184 0.000 2.808 98 L HA 0.140 4.482 4.340 0.003 0.000 0.246 98 L C 0.698 177.530 176.870 -0.064 0.000 1.153 98 L CA 0.111 54.978 54.840 0.046 0.000 0.956 98 L CB -0.425 41.622 42.059 -0.020 0.000 1.270 98 L HN -0.065 nan 8.230 nan 0.000 0.528 99 K N 0.314 120.606 120.400 -0.179 0.000 3.071 99 K HA -0.255 4.067 4.320 0.003 0.000 0.262 99 K C 0.067 176.579 176.600 -0.145 0.000 0.977 99 K CA 0.718 56.678 56.287 -0.545 0.000 0.721 99 K CB -1.103 30.928 32.500 -0.781 0.000 1.293 99 K HN 0.207 nan 8.250 nan 0.000 0.475 100 K N 0.142 120.526 120.400 -0.025 0.000 2.600 100 K HA 0.130 4.451 4.320 0.003 0.000 0.262 100 K C -1.857 174.757 176.600 0.022 0.000 0.935 100 K CA -0.702 55.599 56.287 0.022 0.000 0.866 100 K CB 0.760 33.236 32.500 -0.040 0.000 1.354 100 K HN 0.252 nan 8.250 nan 0.000 0.419 101 W N 8.035 129.274 121.300 -0.102 0.000 2.546 101 W HA 0.209 4.871 4.660 0.003 0.000 0.323 101 W C 0.120 176.496 176.519 -0.238 0.000 1.272 101 W CA -0.551 56.721 57.345 -0.123 0.000 1.404 101 W CB 0.471 29.885 29.460 -0.078 0.000 1.411 101 W HN 0.615 nan 8.180 nan 0.000 0.480 102 I N 3.927 124.029 120.570 -0.779 0.000 3.941 102 I HA 0.154 4.325 4.170 0.003 0.000 0.335 102 I C -0.236 175.334 176.117 -0.912 0.000 1.402 102 I CA -0.110 60.747 61.300 -0.737 0.000 1.112 102 I CB -1.374 36.209 38.000 -0.695 0.000 1.043 102 I HN 0.157 nan 8.210 nan 0.000 0.395 103 F N 2.821 122.388 119.950 -0.638 0.000 2.660 103 F HA 0.652 5.180 4.527 0.003 0.000 0.302 103 F C 1.560 177.375 175.800 0.026 0.000 1.103 103 F CA 0.186 57.959 58.000 -0.379 0.000 1.340 103 F CB -0.463 38.169 39.000 -0.612 0.000 1.048 103 F HN 0.331 nan 8.300 nan 0.000 0.551 104 G N 0.218 109.178 108.800 0.268 0.000 2.814 104 G HA2 -0.306 3.656 3.960 0.003 0.000 0.677 104 G HA3 -0.306 3.656 3.960 0.003 0.000 0.677 104 G C 0.517 175.726 174.900 0.514 0.000 1.429 104 G CA -0.259 45.044 45.100 0.338 0.000 0.868 104 G HN 0.300 nan 8.290 nan 0.000 0.553 105 F N 1.330 121.381 119.950 0.169 0.000 2.095 105 F HA -0.044 4.485 4.527 0.003 0.000 0.298 105 F C 2.920 178.786 175.800 0.109 0.000 1.104 105 F CA 2.137 60.195 58.000 0.097 0.000 1.232 105 F CB -0.143 38.886 39.000 0.049 0.000 0.987 105 F HN 0.757 nan 8.300 nan 0.000 0.475 106 A N 0.314 123.242 122.820 0.180 0.000 1.908 106 A HA -0.204 4.118 4.320 0.003 0.000 0.218 106 A C 2.288 179.949 177.584 0.127 0.000 1.181 106 A CA 1.765 53.826 52.037 0.041 0.000 0.627 106 A CB -1.384 17.647 19.000 0.053 0.000 0.818 106 A HN 0.488 nan 8.150 nan 0.000 0.445 107 A N -0.995 121.985 122.820 0.267 0.000 1.883 107 A HA -0.253 4.069 4.320 0.003 0.000 0.217 107 A C 2.443 180.282 177.584 0.424 0.000 1.186 107 A CA 1.847 54.095 52.037 0.353 0.000 0.624 107 A CB -1.529 17.746 19.000 0.458 0.000 0.822 107 A HN 0.903 nan 8.150 nan 0.000 0.444 108 c N -0.020 118.820 118.600 0.400 0.000 2.413 108 c HA -0.145 4.426 4.570 0.003 0.000 0.276 108 c C 2.703 176.796 174.090 0.005 0.000 1.248 108 c CA 1.743 58.049 56.329 -0.038 0.000 1.742 108 c CB -1.239 41.137 42.510 -0.223 0.000 2.017 108 c HN 0.633 nan 8.230 nan 0.000 0.481 109 K N 0.115 120.518 120.400 0.004 0.000 2.026 109 K HA -0.110 4.212 4.320 0.003 0.000 0.208 109 K C 1.949 178.509 176.600 -0.067 0.000 1.048 109 K CA 1.758 58.010 56.287 -0.058 0.000 0.929 109 K CB -0.470 31.929 32.500 -0.168 0.000 0.713 109 K HN 0.455 nan 8.250 nan 0.000 0.439 110 V N 1.042 120.980 119.914 0.040 0.000 2.255 110 V HA -0.305 3.816 4.120 0.003 0.000 0.247 110 V C 2.129 178.251 176.094 0.048 0.000 1.051 110 V CA 1.909 64.269 62.300 0.101 0.000 1.018 110 V CB -0.623 31.267 31.823 0.112 0.000 0.641 110 V HN 0.274 nan 8.190 nan 0.000 0.445 111 Y N 1.645 121.912 120.300 -0.054 0.000 2.053 111 Y HA -0.270 4.282 4.550 0.003 0.000 0.277 111 Y C 2.392 178.152 175.900 -0.232 0.000 1.159 111 Y CA 2.244 60.285 58.100 -0.098 0.000 1.125 111 Y CB -0.883 37.596 38.460 0.033 0.000 0.969 111 Y HN 0.218 nan 8.280 nan 0.000 0.492 112 G N -0.648 108.125 108.800 -0.045 0.000 2.422 112 G HA2 -0.329 3.633 3.960 0.003 0.000 0.218 112 G HA3 -0.329 3.633 3.960 0.003 0.000 0.218 112 G C 1.546 175.939 174.900 -0.845 0.000 1.146 112 G CA 0.867 45.751 45.100 -0.359 0.000 0.769 112 G HN 0.515 nan 8.290 nan 0.000 0.547 113 F N 1.470 120.752 119.950 -1.114 0.000 2.113 113 F HA 0.106 4.635 4.527 0.003 0.000 0.297 113 F C 2.419 178.010 175.800 -0.349 0.000 1.103 113 F CA 0.518 58.069 58.000 -0.749 0.000 1.248 113 F CB -0.433 38.325 39.000 -0.403 0.000 0.999 113 F HN 0.095 nan 8.300 nan 0.000 0.475 114 I N 0.130 120.457 120.570 -0.405 0.000 2.142 114 I HA -0.242 3.930 4.170 0.003 0.000 0.240 114 I C 2.732 178.688 176.117 -0.269 0.000 1.078 114 I CA 1.525 62.599 61.300 -0.377 0.000 1.343 114 I CB -1.402 36.470 38.000 -0.213 0.000 1.046 114 I HN 0.285 nan 8.210 nan 0.000 0.405 115 G N 0.456 109.023 108.800 -0.389 0.000 2.469 115 G HA2 -0.232 3.730 3.960 0.003 0.000 0.220 115 G HA3 -0.232 3.730 3.960 0.003 0.000 0.220 115 G C 1.646 176.544 174.900 -0.003 0.000 1.136 115 G CA 0.973 45.883 45.100 -0.316 0.000 0.759 115 G HN 0.521 nan 8.290 nan 0.000 0.562 116 G N 1.347 110.040 108.800 -0.178 0.000 2.394 116 G HA2 -0.072 3.890 3.960 0.003 0.000 0.214 116 G HA3 -0.072 3.890 3.960 0.003 0.000 0.214 116 G C 1.808 176.316 174.900 -0.653 0.000 1.176 116 G CA 1.156 46.015 45.100 -0.401 0.000 0.786 116 G HN 0.688 nan 8.290 nan 0.000 0.533 117 I N -2.273 118.006 120.570 -0.485 0.000 2.394 117 I HA 0.120 4.292 4.170 0.003 0.000 0.251 117 I C 2.059 177.804 176.117 -0.620 0.000 1.136 117 I CA 1.230 62.201 61.300 -0.548 0.000 1.425 117 I CB -0.357 37.126 38.000 -0.862 0.000 1.079 117 I HN 0.020 nan 8.210 nan 0.000 0.425 118 F N 1.569 121.409 119.950 -0.184 0.000 2.615 118 F HA 0.333 4.862 4.527 0.003 0.000 0.297 118 F C 2.487 178.278 175.800 -0.016 0.000 1.124 118 F CA 0.665 58.620 58.000 -0.075 0.000 1.451 118 F CB -0.946 38.056 39.000 0.004 0.000 1.103 118 F HN 0.161 nan 8.300 nan 0.000 0.569 119 G N -0.501 108.305 108.800 0.009 0.000 2.394 119 G HA2 -0.188 3.774 3.960 0.003 0.000 0.214 119 G HA3 -0.188 3.774 3.960 0.003 0.000 0.214 119 G C 1.713 176.569 174.900 -0.072 0.000 1.176 119 G CA 0.314 45.331 45.100 -0.139 0.000 0.786 119 G HN 0.341 nan 8.290 nan 0.000 0.533 120 F N 0.062 119.935 119.950 -0.129 0.000 2.234 120 F HA 0.020 4.549 4.527 0.003 0.000 0.299 120 F C 2.727 178.474 175.800 -0.088 0.000 1.087 120 F CA 0.907 58.843 58.000 -0.108 0.000 1.340 120 F CB -0.109 38.835 39.000 -0.093 0.000 1.031 120 F HN 0.112 nan 8.300 nan 0.000 0.500 121 M N -0.237 119.398 119.600 0.057 0.000 2.229 121 M HA -0.187 4.295 4.480 0.003 0.000 0.264 121 M C 2.116 178.421 176.300 0.009 0.000 1.063 121 M CA 1.487 56.770 55.300 -0.029 0.000 1.114 121 M CB -0.111 32.416 32.600 -0.122 0.000 1.387 121 M HN -0.067 nan 8.290 nan 0.000 0.420 122 S N 0.824 116.540 115.700 0.028 0.000 2.371 122 S HA -0.047 4.424 4.470 0.003 0.000 0.224 122 S C 1.674 176.133 174.600 -0.235 0.000 1.029 122 S CA 1.544 59.730 58.200 -0.024 0.000 0.978 122 S CB -0.503 62.763 63.200 0.110 0.000 0.833 122 S HN 0.620 nan 8.310 nan 0.000 0.466 123 I N 0.177 120.469 120.570 -0.463 0.000 2.252 123 I HA -0.102 4.070 4.170 0.003 0.000 0.245 123 I C 2.419 178.420 176.117 -0.193 0.000 1.102 123 I CA 1.048 62.045 61.300 -0.505 0.000 1.385 123 I CB -0.507 37.188 38.000 -0.509 0.000 1.064 123 I HN 0.231 nan 8.210 nan 0.000 0.414 124 M N 1.593 121.137 119.600 -0.093 0.000 2.213 124 M HA -0.116 4.366 4.480 0.003 0.000 0.263 124 M C 2.101 178.350 176.300 -0.086 0.000 1.062 124 M CA 1.937 57.202 55.300 -0.058 0.000 1.105 124 M CB -0.984 31.615 32.600 -0.002 0.000 1.385 124 M HN 0.157 nan 8.290 nan 0.000 0.417 125 T N -0.199 114.309 114.554 -0.077 0.000 2.904 125 T HA -0.034 4.318 4.350 0.003 0.000 0.267 125 T C 1.779 176.395 174.700 -0.140 0.000 1.059 125 T CA 1.362 63.411 62.100 -0.085 0.000 1.137 125 T CB -0.107 68.777 68.868 0.026 0.000 0.879 125 T HN 0.396 nan 8.240 nan 0.000 0.467 126 M N 0.852 120.393 119.600 -0.098 0.000 2.175 126 M HA 0.014 4.495 4.480 0.003 0.000 0.264 126 M C 2.745 178.996 176.300 -0.080 0.000 1.063 126 M CA 1.239 56.506 55.300 -0.055 0.000 1.119 126 M CB -0.334 32.239 32.600 -0.045 0.000 1.377 126 M HN 0.289 nan 8.290 nan 0.000 0.415 127 A N 0.186 122.937 122.820 -0.113 0.000 1.933 127 A HA -0.147 4.175 4.320 0.003 0.000 0.218 127 A C 2.084 179.547 177.584 -0.202 0.000 1.175 127 A CA 1.273 53.233 52.037 -0.128 0.000 0.628 127 A CB -0.412 18.519 19.000 -0.115 0.000 0.814 127 A HN 0.363 nan 8.150 nan 0.000 0.444 128 M N -0.512 118.909 119.600 -0.298 0.000 2.175 128 M HA -0.014 4.468 4.480 0.003 0.000 0.264 128 M C 2.104 178.055 176.300 -0.582 0.000 1.063 128 M CA 1.138 56.125 55.300 -0.523 0.000 1.119 128 M CB -1.220 30.857 32.600 -0.871 0.000 1.377 128 M HN 0.418 nan 8.290 nan 0.000 0.415 129 I N 0.337 120.647 120.570 -0.433 0.000 2.202 129 I HA -0.297 3.875 4.170 0.003 0.000 0.242 129 I C 2.552 178.649 176.117 -0.033 0.000 1.091 129 I CA 1.567 62.788 61.300 -0.131 0.000 1.368 129 I CB -0.409 37.609 38.000 0.030 0.000 1.058 129 I HN 0.334 nan 8.210 nan 0.000 0.410 130 S N 1.247 116.893 115.700 -0.089 0.000 2.383 130 S HA -0.195 4.277 4.470 0.003 0.000 0.229 130 S C 2.009 176.527 174.600 -0.136 0.000 1.030 130 S CA 1.124 59.189 58.200 -0.226 0.000 1.002 130 S CB -0.978 61.941 63.200 -0.469 0.000 0.829 130 S HN 0.402 nan 8.310 nan 0.000 0.467 131 I N 2.339 122.849 120.570 -0.099 0.000 2.208 131 I HA -0.222 3.949 4.170 0.003 0.000 0.245 131 I C 2.676 178.868 176.117 0.126 0.000 1.097 131 I CA 2.035 63.337 61.300 0.004 0.000 1.363 131 I CB -0.533 37.435 38.000 -0.054 0.000 1.051 131 I HN 0.359 nan 8.210 nan 0.000 0.413 132 D N 0.711 121.172 120.400 0.101 0.000 2.091 132 D HA -0.190 4.452 4.640 0.003 0.000 0.199 132 D C 2.239 178.610 176.300 0.119 0.000 0.980 132 D CA 1.259 55.352 54.000 0.155 0.000 0.831 132 D CB 0.023 40.973 40.800 0.249 0.000 0.987 132 D HN -0.127 nan 8.370 nan 0.000 0.460 133 R N -0.785 119.783 120.500 0.113 0.000 2.117 133 R HA -0.177 4.165 4.340 0.003 0.000 0.243 133 R C 2.170 178.522 176.300 0.087 0.000 1.143 133 R CA 1.426 57.592 56.100 0.110 0.000 0.968 133 R CB -1.119 29.273 30.300 0.154 0.000 0.863 133 R HN 0.485 nan 8.270 nan 0.000 0.444 134 Y N 0.022 120.294 120.300 -0.046 0.000 2.457 134 Y HA 0.014 4.566 4.550 0.003 0.000 0.292 134 Y C 1.134 177.021 175.900 -0.023 0.000 1.125 134 Y CA 1.051 59.120 58.100 -0.051 0.000 1.254 134 Y CB 0.010 38.433 38.460 -0.062 0.000 1.012 134 Y HN 0.037 nan 8.280 nan 0.000 0.555 135 N N 0.219 118.822 118.700 -0.161 0.000 2.463 135 N HA -0.042 4.699 4.740 0.003 0.000 0.181 135 N C 1.621 177.026 175.510 -0.174 0.000 1.078 135 N CA 1.363 54.271 53.050 -0.236 0.000 0.902 135 N CB 0.489 38.954 38.487 -0.037 0.000 0.970 135 N HN 0.515 nan 8.380 nan 0.000 0.451 136 V N -3.173 116.672 119.914 -0.115 0.000 3.379 136 V HA 0.242 4.364 4.120 0.003 0.000 0.249 136 V C 1.518 177.533 176.094 -0.131 0.000 1.184 136 V CA 0.269 62.515 62.300 -0.089 0.000 1.106 136 V CB 0.243 32.053 31.823 -0.022 0.000 0.826 136 V HN -0.107 nan 8.190 nan 0.000 0.465 137 I N 1.675 122.164 120.570 -0.135 0.000 3.632 137 I HA 0.378 4.550 4.170 0.003 0.000 0.246 137 I C 2.731 178.733 176.117 -0.191 0.000 1.125 137 I CA 1.466 62.675 61.300 -0.151 0.000 1.519 137 I CB -1.592 36.380 38.000 -0.047 0.000 1.555 137 I HN 0.264 nan 8.210 nan 0.000 0.452 138 G N 2.692 111.399 108.800 -0.155 0.000 2.626 138 G HA2 -0.234 3.728 3.960 0.003 0.000 0.224 138 G HA3 -0.234 3.728 3.960 0.003 0.000 0.224 138 G C 1.134 175.862 174.900 -0.287 0.000 1.095 138 G CA 0.732 45.737 45.100 -0.159 0.000 0.738 138 G HN 0.324 nan 8.290 nan 0.000 0.600 139 R N 0.066 120.320 120.500 -0.409 0.000 2.691 139 R HA 0.383 4.725 4.340 0.003 0.000 0.259 139 R C -2.631 173.541 176.300 -0.213 0.000 1.048 139 R CA -2.085 53.821 56.100 -0.323 0.000 1.086 139 R CB 0.452 30.520 30.300 -0.387 0.000 1.166 139 R HN -0.038 nan 8.270 nan 0.000 0.526 140 P HA -0.008 nan 4.420 nan 0.000 0.269 140 P C 0.851 178.082 177.300 -0.115 0.000 1.215 140 P CA -0.059 62.975 63.100 -0.110 0.000 0.780 140 P CB 0.477 32.136 31.700 -0.068 0.000 0.898 141 M N 1.834 121.376 119.600 -0.096 0.000 2.113 141 M HA -0.265 4.217 4.480 0.003 0.000 0.255 141 M C 1.827 178.092 176.300 -0.059 0.000 1.073 141 M CA 2.661 57.915 55.300 -0.078 0.000 1.091 141 M CB -2.112 30.474 32.600 -0.023 0.000 1.309 141 M HN 0.458 nan 8.290 nan 0.000 0.407 142 A N -0.664 122.130 122.820 -0.043 0.000 2.121 142 A HA 0.177 4.499 4.320 0.003 0.000 0.218 142 A C 2.293 179.852 177.584 -0.042 0.000 1.154 142 A CA 1.608 53.625 52.037 -0.033 0.000 0.679 142 A CB -0.599 18.388 19.000 -0.023 0.000 0.795 142 A HN 0.540 nan 8.150 nan 0.000 0.458 143 A N -0.949 121.834 122.820 -0.061 0.000 2.030 143 A HA 0.289 4.611 4.320 0.003 0.000 0.215 143 A C 1.475 179.007 177.584 -0.087 0.000 1.164 143 A CA 0.727 52.721 52.037 -0.071 0.000 0.697 143 A CB -0.615 18.333 19.000 -0.086 0.000 0.827 143 A HN 0.417 nan 8.150 nan 0.000 0.457 144 S N 0.468 116.107 115.700 -0.102 0.000 2.715 144 S HA 0.057 4.529 4.470 0.003 0.000 0.318 144 S C 0.056 174.617 174.600 -0.066 0.000 1.242 144 S CA 0.392 58.530 58.200 -0.104 0.000 1.044 144 S CB -0.081 63.061 63.200 -0.098 0.000 0.760 144 S HN 0.477 nan 8.310 nan 0.000 0.501 145 K N 3.376 123.740 120.400 -0.060 0.000 2.471 145 K HA 0.373 4.694 4.320 0.003 0.000 0.252 145 K C -1.161 175.437 176.600 -0.004 0.000 0.938 145 K CA -0.866 55.406 56.287 -0.025 0.000 0.796 145 K CB 0.942 33.431 32.500 -0.018 0.000 1.161 145 K HN 0.422 nan 8.250 nan 0.000 0.425 146 K N 2.785 123.190 120.400 0.009 0.000 2.185 146 K HA 0.203 4.525 4.320 0.003 0.000 0.271 146 K C 0.009 176.634 176.600 0.042 0.000 1.013 146 K CA -0.484 55.818 56.287 0.025 0.000 0.943 146 K CB 0.696 33.208 32.500 0.020 0.000 0.998 146 K HN 0.560 nan 8.250 nan 0.000 0.468 147 M N 2.204 121.840 119.600 0.061 0.000 2.248 147 M HA 0.129 4.611 4.480 0.003 0.000 0.337 147 M C -0.462 175.866 176.300 0.047 0.000 1.121 147 M CA 0.636 55.981 55.300 0.075 0.000 1.155 147 M CB 0.488 33.148 32.600 0.099 0.000 1.514 147 M HN 0.634 nan 8.290 nan 0.000 0.452 148 S N 2.570 118.304 115.700 0.056 0.000 2.648 148 S HA 0.351 4.823 4.470 0.003 0.000 0.305 148 S C 0.879 175.532 174.600 0.088 0.000 1.094 148 S CA -0.520 57.714 58.200 0.058 0.000 0.983 148 S CB 0.793 64.023 63.200 0.050 0.000 1.101 148 S HN 0.911 nan 8.310 nan 0.000 0.514 149 H N 1.283 120.338 119.070 -0.026 0.000 2.387 149 H HA -0.116 4.442 4.556 0.003 0.000 0.299 149 H C 1.703 177.046 175.328 0.024 0.000 1.090 149 H CA 1.554 57.582 56.048 -0.035 0.000 1.332 149 H CB 0.082 29.801 29.762 -0.071 0.000 1.386 149 H HN 0.610 nan 8.280 nan 0.000 0.516 150 R N 0.555 121.028 120.500 -0.044 0.000 2.082 150 R HA -0.095 4.246 4.340 0.003 0.000 0.234 150 R C 2.660 178.997 176.300 0.061 0.000 1.136 150 R CA 1.612 57.673 56.100 -0.065 0.000 0.935 150 R CB -0.555 29.728 30.300 -0.029 0.000 0.842 150 R HN 0.301 nan 8.270 nan 0.000 0.430 151 R N -0.003 120.547 120.500 0.083 0.000 2.075 151 R HA 0.018 4.360 4.340 0.003 0.000 0.232 151 R C 2.327 178.743 176.300 0.193 0.000 1.126 151 R CA 1.273 57.447 56.100 0.123 0.000 0.963 151 R CB -0.471 29.898 30.300 0.115 0.000 0.858 151 R HN 0.312 nan 8.270 nan 0.000 0.435 152 A N 0.737 123.656 122.820 0.165 0.000 1.917 152 A HA -0.236 4.085 4.320 0.003 0.000 0.219 152 A C 1.945 179.682 177.584 0.255 0.000 1.182 152 A CA 1.386 53.485 52.037 0.104 0.000 0.633 152 A CB -0.699 18.180 19.000 -0.201 0.000 0.819 152 A HN 0.359 nan 8.150 nan 0.000 0.448 153 F N 0.503 120.497 119.950 0.074 0.000 2.102 153 F HA -0.129 4.400 4.527 0.003 0.000 0.298 153 F C 2.040 177.910 175.800 0.116 0.000 1.105 153 F CA 1.442 59.486 58.000 0.073 0.000 1.239 153 F CB -0.334 38.623 39.000 -0.073 0.000 0.991 153 F HN 0.186 nan 8.300 nan 0.000 0.474 154 I N -0.532 120.116 120.570 0.130 0.000 2.226 154 I HA -0.378 3.794 4.170 0.003 0.000 0.245 154 I C 2.448 178.637 176.117 0.119 0.000 1.100 154 I CA 1.621 62.954 61.300 0.055 0.000 1.374 154 I CB -0.480 37.571 38.000 0.085 0.000 1.057 154 I HN 0.177 nan 8.210 nan 0.000 0.413 155 M N 0.489 120.218 119.600 0.216 0.000 2.080 155 M HA -0.207 4.275 4.480 0.003 0.000 0.260 155 M C 2.350 178.863 176.300 0.356 0.000 1.068 155 M CA 2.028 57.508 55.300 0.301 0.000 1.109 155 M CB -0.447 32.389 32.600 0.395 0.000 1.342 155 M HN 0.305 nan 8.290 nan 0.000 0.405 156 I N -1.973 118.813 120.570 0.359 0.000 2.315 156 I HA -0.209 3.962 4.170 0.003 0.000 0.248 156 I C 2.062 178.379 176.117 0.334 0.000 1.117 156 I CA 1.470 62.995 61.300 0.375 0.000 1.404 156 I CB -0.650 37.574 38.000 0.372 0.000 1.071 156 I HN 0.198 nan 8.210 nan 0.000 0.419 157 I N 0.670 121.302 120.570 0.103 0.000 2.286 157 I HA -0.255 3.917 4.170 0.003 0.000 0.248 157 I C 2.578 178.809 176.117 0.190 0.000 1.115 157 I CA 1.548 62.883 61.300 0.059 0.000 1.392 157 I CB -0.434 37.472 38.000 -0.157 0.000 1.065 157 I HN 0.302 nan 8.210 nan 0.000 0.418 158 F N 1.617 121.624 119.950 0.097 0.000 2.102 158 F HA -0.193 4.336 4.527 0.003 0.000 0.298 158 F C 2.331 178.231 175.800 0.167 0.000 1.105 158 F CA 1.606 59.667 58.000 0.102 0.000 1.239 158 F CB -0.642 38.370 39.000 0.019 0.000 0.991 158 F HN -0.225 nan 8.300 nan 0.000 0.474 159 V N -0.576 119.296 119.914 -0.069 0.000 2.332 159 V HA -0.337 3.785 4.120 0.003 0.000 0.248 159 V C 2.150 178.168 176.094 -0.127 0.000 1.055 159 V CA 2.195 64.403 62.300 -0.153 0.000 1.038 159 V CB -1.194 30.636 31.823 0.011 0.000 0.651 159 V HN 0.510 nan 8.190 nan 0.000 0.450 160 W N -0.155 121.125 121.300 -0.033 0.000 2.355 160 W HA -0.071 4.591 4.660 0.003 0.000 0.309 160 W C 2.357 178.850 176.519 -0.044 0.000 1.206 160 W CA 1.211 58.547 57.345 -0.015 0.000 1.284 160 W CB -0.619 28.846 29.460 0.007 0.000 1.145 160 W HN 0.132 nan 8.180 nan 0.000 0.502 161 L N -1.361 119.952 121.223 0.150 0.000 2.046 161 L HA -0.242 4.100 4.340 0.003 0.000 0.208 161 L C 2.410 179.268 176.870 -0.021 0.000 1.077 161 L CA 1.344 56.224 54.840 0.067 0.000 0.747 161 L CB -1.005 41.103 42.059 0.082 0.000 0.896 161 L HN 0.232 nan 8.230 nan 0.000 0.432 162 W N 0.857 121.946 121.300 -0.353 0.000 2.352 162 W HA -0.247 4.414 4.660 0.003 0.000 0.322 162 W C 2.643 179.059 176.519 -0.172 0.000 1.208 162 W CA 1.962 59.105 57.345 -0.338 0.000 1.286 162 W CB -0.190 28.889 29.460 -0.635 0.000 1.167 162 W HN 0.116 nan 8.180 nan 0.000 0.469 163 S N 0.700 116.412 115.700 0.021 0.000 2.372 163 S HA -0.241 4.231 4.470 0.003 0.000 0.227 163 S C 1.688 176.258 174.600 -0.050 0.000 1.044 163 S CA 2.003 60.196 58.200 -0.012 0.000 1.050 163 S CB -0.920 62.175 63.200 -0.175 0.000 0.901 163 S HN 0.167 nan 8.310 nan 0.000 0.447 164 V N 1.675 121.528 119.914 -0.101 0.000 2.427 164 V HA -0.098 4.024 4.120 0.003 0.000 0.248 164 V C 2.202 178.300 176.094 0.008 0.000 1.051 164 V CA 1.389 63.689 62.300 0.001 0.000 1.048 164 V CB -0.672 31.196 31.823 0.076 0.000 0.666 164 V HN 0.365 nan 8.190 nan 0.000 0.456 165 L N -0.263 120.821 121.223 -0.231 0.000 2.012 165 L HA -0.130 4.212 4.340 0.003 0.000 0.210 165 L C 1.872 178.338 176.870 -0.674 0.000 1.073 165 L CA 2.014 56.540 54.840 -0.523 0.000 0.748 165 L CB -0.704 40.837 42.059 -0.864 0.000 0.891 165 L HN 0.461 nan 8.230 nan 0.000 0.431 166 W N -1.352 119.785 121.300 -0.272 0.000 3.292 166 W HA 0.326 4.988 4.660 0.003 0.000 0.263 166 W C 1.780 178.322 176.519 0.039 0.000 1.318 166 W CA 0.217 57.377 57.345 -0.309 0.000 1.663 166 W CB -0.130 28.860 29.460 -0.784 0.000 1.114 166 W HN 0.270 nan 8.180 nan 0.000 0.706 167 A N -0.783 122.231 122.820 0.323 0.000 2.211 167 A HA 0.111 4.433 4.320 0.003 0.000 0.208 167 A C 1.502 179.365 177.584 0.465 0.000 1.250 167 A CA -0.046 52.284 52.037 0.488 0.000 0.935 167 A CB -0.236 19.036 19.000 0.454 0.000 0.982 167 A HN 0.143 nan 8.150 nan 0.000 0.490 168 I N 0.915 121.668 120.570 0.306 0.000 2.394 168 I HA -0.064 4.108 4.170 0.003 0.000 0.251 168 I C 2.319 178.490 176.117 0.091 0.000 1.136 168 I CA 1.308 62.648 61.300 0.067 0.000 1.425 168 I CB -0.472 37.627 38.000 0.166 0.000 1.079 168 I HN 0.271 nan 8.210 nan 0.000 0.425 169 G N 1.293 110.175 108.800 0.137 0.000 2.649 169 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 169 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 169 G C -0.475 174.484 174.900 0.098 0.000 1.189 169 G CA 1.329 46.549 45.100 0.201 0.000 0.777 169 G HN 0.311 nan 8.290 nan 0.000 0.602 170 P HA 0.007 nan 4.420 nan 0.000 0.222 170 P C 1.837 179.063 177.300 -0.123 0.000 1.147 170 P CA 0.418 63.392 63.100 -0.210 0.000 0.790 170 P CB 0.023 31.318 31.700 -0.675 0.000 0.780 171 I N -2.068 118.387 120.570 -0.192 0.000 2.454 171 I HA -0.158 4.013 4.170 0.003 0.000 0.254 171 I C 1.462 177.270 176.117 -0.516 0.000 1.156 171 I CA 1.568 62.615 61.300 -0.423 0.000 1.433 171 I CB -1.312 36.229 38.000 -0.764 0.000 1.082 171 I HN -0.026 nan 8.210 nan 0.000 0.432 172 F N 0.241 120.162 119.950 -0.048 0.000 2.727 172 F HA 0.356 4.885 4.527 0.003 0.000 0.302 172 F C 1.826 177.646 175.800 0.033 0.000 1.097 172 F CA 0.599 58.594 58.000 -0.008 0.000 1.330 172 F CB 0.119 39.123 39.000 0.007 0.000 1.084 172 F HN 0.205 nan 8.300 nan 0.000 0.578 173 G N -0.991 107.902 108.800 0.156 0.000 2.184 173 G HA2 -0.290 3.672 3.960 0.003 0.000 0.206 173 G HA3 -0.290 3.672 3.960 0.003 0.000 0.206 173 G C -0.135 174.903 174.900 0.230 0.000 0.995 173 G CA -0.363 44.828 45.100 0.151 0.000 0.651 173 G HN 0.236 nan 8.290 nan 0.000 0.511 174 W N 2.608 123.935 121.300 0.044 0.000 2.226 174 W HA 0.562 5.224 4.660 0.003 0.000 0.379 174 W C 0.741 177.262 176.519 0.004 0.000 0.923 174 W CA 0.136 57.501 57.345 0.032 0.000 1.524 174 W CB -0.390 29.095 29.460 0.043 0.000 1.552 174 W HN 1.444 nan 8.180 nan 0.000 0.337 175 G N 2.047 110.857 108.800 0.017 0.000 2.566 175 G HA2 0.451 4.413 3.960 0.003 0.000 0.599 175 G HA3 0.451 4.413 3.960 0.003 0.000 0.599 175 G C -1.346 173.493 174.900 -0.103 0.000 1.292 175 G CA -0.312 44.709 45.100 -0.132 0.000 0.922 175 G HN 1.426 nan 8.290 nan 0.000 0.514 176 A N -1.285 121.447 122.820 -0.146 0.000 2.604 176 A HA 0.756 5.078 4.320 0.003 0.000 0.295 176 A C -1.662 175.840 177.584 -0.137 0.000 1.067 176 A CA -0.530 51.441 52.037 -0.110 0.000 0.683 176 A CB 1.369 20.388 19.000 0.032 0.000 1.281 176 A HN 1.662 nan 8.150 nan 0.000 0.407 177 Y N 0.723 121.071 120.300 0.080 0.000 2.342 177 Y HA 0.709 5.261 4.550 0.003 0.000 0.338 177 Y C 0.899 176.852 175.900 0.088 0.000 0.965 177 Y CA 0.111 58.263 58.100 0.087 0.000 1.159 177 Y CB 2.082 40.578 38.460 0.060 0.000 1.157 177 Y HN 0.861 nan 8.280 nan 0.000 0.486 178 T N 2.610 117.278 114.554 0.190 0.000 2.647 178 T HA 0.609 4.961 4.350 0.003 0.000 0.295 178 T C -0.843 173.817 174.700 -0.068 0.000 1.126 178 T CA -0.686 61.469 62.100 0.091 0.000 1.040 178 T CB 0.594 69.524 68.868 0.103 0.000 1.472 178 T HN 0.430 nan 8.240 nan 0.000 0.500 179 L N 1.942 123.080 121.223 -0.143 0.000 2.464 179 L HA 0.554 4.895 4.340 0.003 0.000 0.264 179 L C 0.474 177.181 176.870 -0.272 0.000 1.199 179 L CA -0.102 54.587 54.840 -0.251 0.000 0.818 179 L CB 0.436 42.346 42.059 -0.248 0.000 1.102 179 L HN 0.782 nan 8.230 nan 0.000 0.473 180 E N 0.244 120.178 120.200 -0.444 0.000 2.449 180 E HA 0.604 4.956 4.350 0.003 0.000 0.278 180 E C 0.220 176.205 176.600 -1.025 0.000 0.992 180 E CA -0.452 55.480 56.400 -0.780 0.000 0.807 180 E CB 1.443 31.019 29.700 -0.207 0.000 1.350 180 E HN 0.629 nan 8.360 nan 0.000 0.462 181 G N 0.614 108.383 108.800 -1.718 0.000 2.685 181 G HA2 -0.412 3.550 3.960 0.003 0.000 0.329 181 G HA3 -0.412 3.550 3.960 0.003 0.000 0.329 181 G C 1.054 175.625 174.900 -0.548 0.000 1.271 181 G CA 1.655 46.175 45.100 -0.968 0.000 1.003 181 G HN 1.403 nan 8.290 nan 0.000 0.549 182 V N -0.594 119.182 119.914 -0.230 0.000 3.623 182 V HA 0.500 4.622 4.120 0.003 0.000 0.274 182 V C 1.551 177.752 176.094 0.177 0.000 1.244 182 V CA 1.432 63.734 62.300 0.004 0.000 1.182 182 V CB -0.937 30.770 31.823 -0.193 0.000 0.925 182 V HN 1.423 nan 8.190 nan 0.000 0.462 183 L N -2.493 118.695 121.223 -0.059 0.000 3.717 183 L HA -0.221 4.120 4.340 0.003 0.000 0.411 183 L C 0.875 177.807 176.870 0.102 0.000 1.233 183 L CA 0.371 55.186 54.840 -0.041 0.000 0.917 183 L CB -2.913 39.155 42.059 0.015 0.000 1.902 183 L HN 0.556 nan 8.230 nan 0.000 0.894 184 C N 0.345 119.723 119.300 0.129 0.000 3.125 184 C HA 0.284 4.745 4.460 0.003 0.000 0.284 184 C C 1.017 176.144 174.990 0.228 0.000 1.386 184 C CA 0.337 59.509 59.018 0.257 0.000 1.763 184 C CB -0.865 27.051 27.740 0.294 0.000 2.377 184 C HN 0.784 nan 8.230 nan 0.000 0.620 185 N N -1.317 117.360 118.700 -0.038 0.000 2.927 185 N HA 0.399 5.141 4.740 0.003 0.000 0.248 185 N C -1.649 173.576 175.510 -0.476 0.000 1.443 185 N CA -0.200 52.674 53.050 -0.293 0.000 0.870 185 N CB 1.154 39.615 38.487 -0.043 0.000 1.444 185 N HN 0.067 nan 8.380 nan 0.000 0.519 186 c N -0.444 117.825 118.600 -0.553 0.000 2.595 186 c HA 0.935 5.507 4.570 0.003 0.000 0.338 186 c C 0.321 174.483 174.090 0.120 0.000 1.219 186 c CA -0.095 56.069 56.329 -0.275 0.000 1.811 186 c CB 1.499 43.743 42.510 -0.443 0.000 2.313 186 c HN 0.870 nan 8.230 nan 0.000 0.499 187 S N -0.782 115.027 115.700 0.181 0.000 2.683 187 S HA 0.651 5.123 4.470 0.003 0.000 0.269 187 S C -1.215 173.668 174.600 0.472 0.000 1.165 187 S CA -0.616 57.808 58.200 0.373 0.000 0.840 187 S CB 0.210 63.610 63.200 0.334 0.000 1.169 187 S HN 0.761 nan 8.310 nan 0.000 0.490 188 F N 1.547 121.729 119.950 0.386 0.000 2.403 188 F HA 0.660 5.189 4.527 0.003 0.000 0.320 188 F C 0.311 176.093 175.800 -0.030 0.000 1.176 188 F CA -0.626 57.429 58.000 0.092 0.000 1.206 188 F CB 0.160 39.151 39.000 -0.016 0.000 1.235 188 F HN 0.453 nan 8.300 nan 0.000 0.565 189 D N 1.355 121.725 120.400 -0.050 0.000 2.365 189 D HA 0.093 4.735 4.640 0.003 0.000 0.237 189 D C -0.257 175.924 176.300 -0.197 0.000 1.190 189 D CA -0.440 53.410 54.000 -0.250 0.000 0.867 189 D CB -0.092 40.654 40.800 -0.091 0.000 1.050 189 D HN 0.579 nan 8.370 nan 0.000 0.491 190 Y N 2.237 122.407 120.300 -0.217 0.000 2.555 190 Y HA 0.406 4.958 4.550 0.003 0.000 0.259 190 Y C 1.058 176.823 175.900 -0.224 0.000 1.179 190 Y CA -0.517 57.490 58.100 -0.156 0.000 1.230 190 Y CB -0.197 38.121 38.460 -0.237 0.000 1.146 190 Y HN 0.238 nan 8.280 nan 0.000 0.526 191 I N -0.702 119.702 120.570 -0.277 0.000 3.172 191 I HA 0.046 4.218 4.170 0.003 0.000 0.278 191 I C 0.542 176.467 176.117 -0.319 0.000 1.174 191 I CA 0.023 61.088 61.300 -0.391 0.000 1.445 191 I CB 0.078 37.607 38.000 -0.784 0.000 1.175 191 I HN -0.047 nan 8.210 nan 0.000 0.447 192 S N 2.322 117.896 115.700 -0.211 0.000 2.510 192 S HA 0.192 4.664 4.470 0.003 0.000 0.279 192 S C 0.919 175.467 174.600 -0.088 0.000 1.284 192 S CA -0.209 57.949 58.200 -0.070 0.000 1.059 192 S CB 0.407 63.612 63.200 0.008 0.000 0.901 192 S HN 0.258 nan 8.310 nan 0.000 0.491 193 R N 1.711 122.160 120.500 -0.086 0.000 2.426 193 R HA 0.074 4.416 4.340 0.003 0.000 0.263 193 R C 0.171 176.444 176.300 -0.046 0.000 0.961 193 R CA -0.170 55.865 56.100 -0.108 0.000 1.086 193 R CB -0.121 30.098 30.300 -0.136 0.000 1.186 193 R HN 0.712 nan 8.270 nan 0.000 0.537 194 D N -0.179 120.215 120.400 -0.010 0.000 2.360 194 D HA 0.026 4.667 4.640 0.003 0.000 0.242 194 D C 0.370 176.698 176.300 0.046 0.000 1.184 194 D CA -0.241 53.771 54.000 0.020 0.000 0.930 194 D CB 1.139 41.959 40.800 0.034 0.000 1.161 194 D HN -0.260 nan 8.370 nan 0.000 0.447 195 S N 0.696 116.434 115.700 0.062 0.000 2.380 195 S HA -0.217 4.255 4.470 0.003 0.000 0.229 195 S C 1.994 176.686 174.600 0.153 0.000 1.050 195 S CA 2.305 60.561 58.200 0.094 0.000 1.100 195 S CB -0.568 62.680 63.200 0.080 0.000 0.984 195 S HN 0.679 nan 8.310 nan 0.000 0.434 196 T N 1.737 116.390 114.554 0.166 0.000 2.652 196 T HA -0.131 4.221 4.350 0.003 0.000 0.267 196 T C 2.072 176.924 174.700 0.252 0.000 1.039 196 T CA 1.917 64.186 62.100 0.280 0.000 1.153 196 T CB -0.955 68.053 68.868 0.234 0.000 0.863 196 T HN 0.471 nan 8.240 nan 0.000 0.428 197 T N 1.464 116.091 114.554 0.122 0.000 2.708 197 T HA -0.087 4.265 4.350 0.003 0.000 0.266 197 T C 2.057 176.780 174.700 0.038 0.000 1.037 197 T CA 1.375 63.502 62.100 0.046 0.000 1.146 197 T CB -0.217 68.665 68.868 0.024 0.000 0.865 197 T HN 0.343 nan 8.240 nan 0.000 0.435 198 R N 1.301 121.836 120.500 0.058 0.000 2.083 198 R HA -0.141 4.201 4.340 0.003 0.000 0.237 198 R C 2.721 179.103 176.300 0.137 0.000 1.137 198 R CA 2.036 58.177 56.100 0.068 0.000 0.951 198 R CB -0.440 29.893 30.300 0.055 0.000 0.851 198 R HN 0.499 nan 8.270 nan 0.000 0.434 199 S N 0.230 116.056 115.700 0.211 0.000 2.383 199 S HA -0.216 4.256 4.470 0.003 0.000 0.229 199 S C 1.868 176.627 174.600 0.265 0.000 1.030 199 S CA 1.524 59.913 58.200 0.315 0.000 1.002 199 S CB -0.776 62.698 63.200 0.456 0.000 0.829 199 S HN 0.541 nan 8.310 nan 0.000 0.467 200 N N 1.338 120.017 118.700 -0.035 0.000 2.216 200 N HA -0.018 4.724 4.740 0.003 0.000 0.183 200 N C 1.838 177.128 175.510 -0.367 0.000 1.017 200 N CA 1.300 53.885 53.050 -0.776 0.000 0.861 200 N CB -0.219 37.394 38.487 -1.456 0.000 0.986 200 N HN 0.507 nan 8.380 nan 0.000 0.428 201 I N 1.401 121.901 120.570 -0.117 0.000 2.127 201 I HA -0.302 3.870 4.170 0.003 0.000 0.241 201 I C 2.330 178.547 176.117 0.167 0.000 1.075 201 I CA 0.983 62.318 61.300 0.059 0.000 1.334 201 I CB -0.315 37.823 38.000 0.230 0.000 1.040 201 I HN 0.149 nan 8.210 nan 0.000 0.405 202 L N -0.197 121.120 121.223 0.157 0.000 2.042 202 L HA -0.290 4.052 4.340 0.003 0.000 0.210 202 L C 2.755 179.657 176.870 0.053 0.000 1.076 202 L CA 1.351 56.284 54.840 0.156 0.000 0.749 202 L CB -0.691 41.459 42.059 0.153 0.000 0.893 202 L HN 0.439 nan 8.230 nan 0.000 0.432 203 C N -0.742 118.535 119.300 -0.038 0.000 2.429 203 C HA -0.184 4.277 4.460 0.003 0.000 0.277 203 C C 2.907 177.639 174.990 -0.429 0.000 1.262 203 C CA 0.677 59.558 59.018 -0.229 0.000 1.733 203 C CB -0.540 27.146 27.740 -0.089 0.000 2.010 203 C HN 0.478 nan 8.230 nan 0.000 0.483 204 M N -0.495 118.914 119.600 -0.318 0.000 2.073 204 M HA -0.179 4.303 4.480 0.003 0.000 0.258 204 M C 1.992 178.008 176.300 -0.473 0.000 1.070 204 M CA 2.155 57.209 55.300 -0.410 0.000 1.103 204 M CB -0.496 31.882 32.600 -0.370 0.000 1.321 204 M HN 0.347 nan 8.290 nan 0.000 0.405 205 F N 0.317 120.048 119.950 -0.364 0.000 2.095 205 F HA -0.243 4.286 4.527 0.003 0.000 0.298 205 F C 2.161 177.560 175.800 -0.669 0.000 1.104 205 F CA 1.596 59.308 58.000 -0.480 0.000 1.232 205 F CB -0.420 38.334 39.000 -0.411 0.000 0.987 205 F HN 0.082 nan 8.300 nan 0.000 0.475 206 I N -0.807 119.648 120.570 -0.190 0.000 2.163 206 I HA -0.268 3.904 4.170 0.003 0.000 0.240 206 I C 2.069 178.103 176.117 -0.137 0.000 1.081 206 I CA 0.793 62.086 61.300 -0.012 0.000 1.353 206 I CB -0.397 37.643 38.000 0.067 0.000 1.054 206 I HN 0.076 nan 8.210 nan 0.000 0.407 207 L N 0.310 121.252 121.223 -0.468 0.000 2.162 207 L HA 0.047 4.389 4.340 0.003 0.000 0.205 207 L C 2.566 179.218 176.870 -0.363 0.000 1.086 207 L CA 1.859 56.377 54.840 -0.537 0.000 0.778 207 L CB -2.119 38.891 42.059 -1.748 0.000 0.928 207 L HN 0.254 nan 8.230 nan 0.000 0.446 208 G N -2.361 106.004 108.800 -0.725 0.000 2.551 208 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 208 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 208 G C 1.523 176.298 174.900 -0.209 0.000 1.137 208 G CA 0.113 44.712 45.100 -0.834 0.000 0.798 208 G HN 0.311 nan 8.290 nan 0.000 0.536 209 F N -1.103 118.640 119.950 -0.344 0.000 2.522 209 F HA 0.240 4.769 4.527 0.003 0.000 0.275 209 F C 2.138 177.945 175.800 0.011 0.000 0.890 209 F CA -0.323 57.570 58.000 -0.179 0.000 1.157 209 F CB 0.365 39.158 39.000 -0.345 0.000 1.117 209 F HN 0.014 nan 8.300 nan 0.000 0.787 210 F N 1.497 121.470 119.950 0.038 0.000 2.126 210 F HA -0.061 4.468 4.527 0.003 0.000 0.299 210 F C 2.574 178.328 175.800 -0.076 0.000 1.096 210 F CA 1.138 59.083 58.000 -0.092 0.000 1.255 210 F CB -1.791 37.193 39.000 -0.026 0.000 0.997 210 F HN 0.089 nan 8.300 nan 0.000 0.479 211 G N 1.362 110.254 108.800 0.153 0.000 2.545 211 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 211 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 211 G C -0.448 174.460 174.900 0.013 0.000 1.218 211 G CA 1.113 46.259 45.100 0.076 0.000 0.787 211 G HN 0.275 nan 8.290 nan 0.000 0.571 212 P HA -0.058 nan 4.420 nan 0.000 0.218 212 P C 1.989 179.279 177.300 -0.017 0.000 1.148 212 P CA 0.979 64.064 63.100 -0.026 0.000 0.822 212 P CB -0.109 31.584 31.700 -0.013 0.000 0.784 213 I N -0.997 119.564 120.570 -0.015 0.000 2.286 213 I HA -0.216 3.956 4.170 0.003 0.000 0.248 213 I C 2.560 178.713 176.117 0.059 0.000 1.115 213 I CA 0.853 62.151 61.300 -0.003 0.000 1.392 213 I CB -0.660 37.282 38.000 -0.097 0.000 1.065 213 I HN -0.095 nan 8.210 nan 0.000 0.418 214 L N 1.078 122.322 121.223 0.035 0.000 2.012 214 L HA -0.210 4.132 4.340 0.003 0.000 0.210 214 L C 2.362 179.298 176.870 0.109 0.000 1.073 214 L CA 1.911 56.786 54.840 0.059 0.000 0.748 214 L CB -0.334 41.725 42.059 0.000 0.000 0.891 214 L HN 0.107 nan 8.230 nan 0.000 0.431 215 I N -0.879 119.698 120.570 0.012 0.000 2.226 215 I HA -0.330 3.842 4.170 0.003 0.000 0.245 215 I C 2.351 178.467 176.117 -0.002 0.000 1.100 215 I CA 1.518 62.792 61.300 -0.044 0.000 1.374 215 I CB -0.302 37.625 38.000 -0.122 0.000 1.057 215 I HN 0.262 nan 8.210 nan 0.000 0.413 216 I N -0.041 120.548 120.570 0.032 0.000 2.315 216 I HA -0.300 3.872 4.170 0.003 0.000 0.248 216 I C 2.484 178.691 176.117 0.151 0.000 1.117 216 I CA 1.431 62.761 61.300 0.049 0.000 1.404 216 I CB -0.306 37.791 38.000 0.160 0.000 1.071 216 I HN 0.166 nan 8.210 nan 0.000 0.419 217 F N 1.321 121.325 119.950 0.091 0.000 2.084 217 F HA -0.293 4.236 4.527 0.003 0.000 0.296 217 F C 2.316 178.194 175.800 0.130 0.000 1.111 217 F CA 1.515 59.586 58.000 0.118 0.000 1.224 217 F CB -0.467 38.557 39.000 0.039 0.000 0.991 217 F HN -0.004 nan 8.300 nan 0.000 0.471 218 F N 0.892 120.802 119.950 -0.066 0.000 2.043 218 F HA -0.299 4.230 4.527 0.003 0.000 0.297 218 F C 2.447 178.082 175.800 -0.275 0.000 1.121 218 F CA 1.986 59.877 58.000 -0.182 0.000 1.199 218 F CB -1.184 37.738 39.000 -0.129 0.000 0.968 218 F HN 0.142 nan 8.300 nan 0.000 0.478 219 C N -0.123 119.129 119.300 -0.080 0.000 2.388 219 C HA -0.250 4.212 4.460 0.003 0.000 0.277 219 C C 2.602 177.421 174.990 -0.285 0.000 1.210 219 C CA 1.355 60.194 59.018 -0.297 0.000 1.743 219 C CB -1.737 25.782 27.740 -0.368 0.000 2.047 219 C HN 0.587 nan 8.230 nan 0.000 0.458 220 Y N -0.457 119.810 120.300 -0.055 0.000 2.352 220 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 220 Y C 2.193 178.010 175.900 -0.138 0.000 1.136 220 Y CA 1.002 59.070 58.100 -0.054 0.000 1.227 220 Y CB -0.964 37.490 38.460 -0.009 0.000 0.991 220 Y HN 0.347 nan 8.280 nan 0.000 0.545 221 F N 0.971 120.714 119.950 -0.345 0.000 2.060 221 F HA -0.193 4.335 4.527 0.003 0.000 0.295 221 F C 2.200 177.805 175.800 -0.324 0.000 1.120 221 F CA 1.568 59.288 58.000 -0.467 0.000 1.205 221 F CB -0.753 37.712 39.000 -0.893 0.000 0.986 221 F HN -0.040 nan 8.300 nan 0.000 0.470 222 N N 0.884 119.333 118.700 -0.418 0.000 2.091 222 N HA -0.245 4.496 4.740 0.003 0.000 0.193 222 N C 2.013 177.414 175.510 -0.181 0.000 1.021 222 N CA 2.069 54.911 53.050 -0.346 0.000 0.862 222 N CB -0.380 37.941 38.487 -0.277 0.000 1.018 222 N HN 0.360 nan 8.380 nan 0.000 0.429 223 I N 0.715 121.242 120.570 -0.072 0.000 2.060 223 I HA -0.268 3.903 4.170 0.003 0.000 0.233 223 I C 2.353 178.418 176.117 -0.087 0.000 1.054 223 I CA 0.822 62.112 61.300 -0.016 0.000 1.318 223 I CB -0.692 37.368 38.000 0.099 0.000 1.054 223 I HN -0.129 nan 8.210 nan 0.000 0.395 224 V N 0.166 120.027 119.914 -0.088 0.000 2.242 224 V HA -0.345 3.777 4.120 0.003 0.000 0.257 224 V C 1.719 177.699 176.094 -0.189 0.000 1.073 224 V CA 1.954 64.183 62.300 -0.117 0.000 1.058 224 V CB -0.619 31.127 31.823 -0.127 0.000 0.664 224 V HN 0.436 nan 8.190 nan 0.000 0.451 225 M N -0.082 119.301 119.600 -0.362 0.000 3.709 225 M HA 0.151 4.633 4.480 0.003 0.000 0.197 225 M C 0.805 176.970 176.300 -0.225 0.000 1.511 225 M CA 0.764 55.850 55.300 -0.357 0.000 1.688 225 M CB 0.007 32.225 32.600 -0.636 0.000 1.109 225 M HN 0.296 nan 8.290 nan 0.000 0.561 226 S N -1.872 113.747 115.700 -0.134 0.000 2.389 226 S HA 0.013 4.485 4.470 0.003 0.000 0.261 226 S C 1.193 175.782 174.600 -0.018 0.000 0.992 226 S CA 0.429 58.580 58.200 -0.081 0.000 1.497 226 S CB -0.279 62.866 63.200 -0.093 0.000 1.217 226 S HN 0.393 nan 8.310 nan 0.000 0.633 227 V N 2.240 122.150 119.914 -0.006 0.000 2.688 227 V HA -0.054 4.067 4.120 0.003 0.000 0.256 227 V C 2.275 178.390 176.094 0.036 0.000 1.084 227 V CA 2.389 64.718 62.300 0.049 0.000 1.103 227 V CB -1.688 30.149 31.823 0.023 0.000 0.688 227 V HN 0.633 nan 8.190 nan 0.000 0.480 228 S N 1.668 117.369 115.700 0.002 0.000 2.343 228 S HA -0.232 4.240 4.470 0.003 0.000 0.219 228 S C 1.886 176.491 174.600 0.010 0.000 1.033 228 S CA 1.663 59.860 58.200 -0.005 0.000 1.014 228 S CB -1.041 62.147 63.200 -0.020 0.000 0.915 228 S HN 0.673 nan 8.310 nan 0.000 0.435 229 N N 1.034 119.744 118.700 0.017 0.000 2.244 229 N HA -0.115 4.627 4.740 0.003 0.000 0.183 229 N C 1.687 177.243 175.510 0.077 0.000 1.016 229 N CA 1.253 54.319 53.050 0.026 0.000 0.866 229 N CB -0.733 37.758 38.487 0.007 0.000 0.980 229 N HN 0.755 nan 8.380 nan 0.000 0.430 230 H N 1.863 120.912 119.070 -0.035 0.000 2.265 230 H HA -0.171 4.387 4.556 0.003 0.000 0.295 230 H C 1.999 177.313 175.328 -0.023 0.000 1.084 230 H CA 2.009 58.039 56.048 -0.030 0.000 1.261 230 H CB 0.264 30.008 29.762 -0.031 0.000 1.360 230 H HN 0.407 nan 8.280 nan 0.000 0.487 231 E N 0.696 120.855 120.200 -0.069 0.000 2.118 231 E HA -0.240 4.112 4.350 0.003 0.000 0.195 231 E C 2.297 178.865 176.600 -0.054 0.000 0.992 231 E CA 1.336 57.647 56.400 -0.149 0.000 0.804 231 E CB -0.285 29.341 29.700 -0.123 0.000 0.741 231 E HN 0.416 nan 8.360 nan 0.000 0.458 232 K N 1.031 121.423 120.400 -0.013 0.000 2.147 232 K HA -0.156 4.166 4.320 0.003 0.000 0.205 232 K C 1.891 178.496 176.600 0.008 0.000 1.049 232 K CA 1.543 57.827 56.287 -0.004 0.000 0.936 232 K CB 0.120 32.620 32.500 0.000 0.000 0.722 232 K HN 0.201 nan 8.250 nan 0.000 0.446 233 E N -0.216 120.003 120.200 0.032 0.000 2.216 233 E HA -0.147 4.205 4.350 0.003 0.000 0.192 233 E C 1.761 178.384 176.600 0.038 0.000 0.988 233 E CA 0.735 57.159 56.400 0.040 0.000 0.834 233 E CB 0.038 29.778 29.700 0.066 0.000 0.772 233 E HN 0.222 nan 8.360 nan 0.000 0.479 234 M N 0.820 120.436 119.600 0.028 0.000 2.156 234 M HA -0.010 4.472 4.480 0.003 0.000 0.264 234 M C 2.085 178.378 176.300 -0.012 0.000 1.067 234 M CA 1.392 56.692 55.300 0.000 0.000 1.131 234 M CB -0.108 32.447 32.600 -0.074 0.000 1.368 234 M HN 0.072 nan 8.290 nan 0.000 0.416 235 A N -0.196 122.612 122.820 -0.019 0.000 1.902 235 A HA 0.066 4.388 4.320 0.003 0.000 0.217 235 A C 2.176 179.756 177.584 -0.007 0.000 1.181 235 A CA 1.693 53.720 52.037 -0.016 0.000 0.623 235 A CB -1.404 17.585 19.000 -0.018 0.000 0.818 235 A HN 0.595 nan 8.150 nan 0.000 0.443 236 A N -1.548 121.271 122.820 -0.002 0.000 2.264 236 A HA 0.233 4.555 4.320 0.003 0.000 0.207 236 A C 1.718 179.303 177.584 0.002 0.000 1.196 236 A CA 1.301 53.338 52.037 0.000 0.000 0.778 236 A CB -0.498 18.504 19.000 0.003 0.000 0.779 236 A HN 0.552 nan 8.150 nan 0.000 0.483 237 M N -2.847 116.754 119.600 0.002 0.000 2.188 237 M HA 0.176 4.657 4.480 0.003 0.000 0.310 237 M C 1.941 178.241 176.300 -0.000 0.000 0.993 237 M CA 0.749 56.051 55.300 0.003 0.000 1.127 237 M CB 0.383 32.989 32.600 0.009 0.000 1.927 237 M HN 0.300 nan 8.290 nan 0.000 0.655 238 A N 1.448 124.265 122.820 -0.004 0.000 2.121 238 A HA -0.110 4.212 4.320 0.003 0.000 0.218 238 A C 1.931 179.511 177.584 -0.006 0.000 1.154 238 A CA 1.509 53.541 52.037 -0.007 0.000 0.679 238 A CB -0.260 18.732 19.000 -0.013 0.000 0.795 238 A HN 0.456 nan 8.150 nan 0.000 0.458 239 K N -0.439 119.958 120.400 -0.004 0.000 2.172 239 K HA 0.083 4.404 4.320 0.003 0.000 0.203 239 K C 0.726 177.325 176.600 -0.002 0.000 1.040 239 K CA 0.673 56.958 56.287 -0.004 0.000 0.974 239 K CB 0.036 32.534 32.500 -0.004 0.000 0.857 239 K HN 0.527 nan 8.250 nan 0.000 0.464 240 R N 1.001 121.500 120.500 -0.001 0.000 2.428 240 R HA 0.334 4.675 4.340 0.003 0.000 0.294 240 R C -0.118 176.182 176.300 0.000 0.000 1.000 240 R CA -0.705 55.395 56.100 -0.001 0.000 0.960 240 R CB 0.665 30.965 30.300 -0.000 0.000 1.076 240 R HN 0.017 nan 8.270 nan 0.000 0.475 241 L N 1.264 122.487 121.223 0.000 0.000 3.833 241 L HA -0.287 4.055 4.340 0.003 0.000 0.447 241 L C -1.402 175.469 176.870 0.001 0.000 1.213 241 L CA 1.528 56.368 54.840 0.001 0.000 0.801 241 L CB -1.197 40.862 42.059 0.001 0.000 1.676 241 L HN 1.002 nan 8.230 nan 0.000 0.883 242 N N -0.745 117.955 118.700 0.001 0.000 2.594 242 N HA 0.606 5.348 4.740 0.003 0.000 0.280 242 N C 0.463 175.973 175.510 -0.000 0.000 1.156 242 N CA 0.201 53.251 53.050 0.001 0.000 0.831 242 N CB 1.084 39.571 38.487 0.001 0.000 1.379 242 N HN 0.300 nan 8.380 nan 0.000 0.536 243 A N 2.211 125.031 122.820 0.000 0.000 2.179 243 A HA 0.113 4.435 4.320 0.003 0.000 0.224 243 A C 1.606 179.189 177.584 -0.001 0.000 1.759 243 A CA 0.897 52.934 52.037 -0.001 0.000 0.688 243 A CB -0.177 18.823 19.000 -0.000 0.000 1.342 243 A HN 0.431 nan 8.150 nan 0.000 0.543 244 K N 0.651 121.051 120.400 0.000 0.000 2.367 244 K HA 0.071 4.393 4.320 0.003 0.000 0.195 244 K C 1.449 178.050 176.600 0.002 0.000 1.060 244 K CA 1.027 57.315 56.287 0.000 0.000 1.022 244 K CB -0.003 32.497 32.500 0.000 0.000 0.894 244 K HN 0.591 nan 8.250 nan 0.000 0.540 245 E N 0.799 121.000 120.200 0.003 0.000 2.463 245 E HA -0.181 4.171 4.350 0.003 0.000 0.201 245 E C 1.524 178.127 176.600 0.006 0.000 1.045 245 E CA 0.749 57.152 56.400 0.004 0.000 0.872 245 E CB -0.330 29.372 29.700 0.004 0.000 0.797 245 E HN 0.278 nan 8.360 nan 0.000 0.538 246 L N 1.112 122.337 121.223 0.003 0.000 2.109 246 L HA -0.020 4.321 4.340 0.003 0.000 0.207 246 L C 2.457 179.329 176.870 0.003 0.000 1.086 246 L CA 1.231 56.072 54.840 0.003 0.000 0.760 246 L CB -0.244 41.815 42.059 -0.001 0.000 0.910 246 L HN -0.090 nan 8.230 nan 0.000 0.437 247 R N 0.350 120.852 120.500 0.003 0.000 2.096 247 R HA -0.189 4.153 4.340 0.003 0.000 0.235 247 R C 2.286 178.590 176.300 0.008 0.000 1.127 247 R CA 1.731 57.832 56.100 0.003 0.000 0.968 247 R CB -0.382 29.919 30.300 0.002 0.000 0.861 247 R HN 0.488 nan 8.270 nan 0.000 0.440 248 K N -0.420 119.985 120.400 0.009 0.000 2.007 248 K HA -0.022 4.300 4.320 0.003 0.000 0.206 248 K C 1.891 178.502 176.600 0.018 0.000 1.047 248 K CA 1.273 57.568 56.287 0.013 0.000 0.937 248 K CB -0.162 32.344 32.500 0.011 0.000 0.718 248 K HN 0.092 nan 8.250 nan 0.000 0.438 249 A N 0.737 123.569 122.820 0.019 0.000 2.024 249 A HA -0.209 4.113 4.320 0.003 0.000 0.220 249 A C 1.986 179.595 177.584 0.040 0.000 1.164 249 A CA 1.757 53.811 52.037 0.029 0.000 0.643 249 A CB -0.460 18.556 19.000 0.027 0.000 0.806 249 A HN 0.465 nan 8.150 nan 0.000 0.451 250 Q N -1.039 118.776 119.800 0.025 0.000 2.402 250 Q HA 0.345 4.687 4.340 0.003 0.000 0.206 250 Q C 1.770 177.784 176.000 0.023 0.000 0.919 250 Q CA 1.124 56.938 55.803 0.020 0.000 0.923 250 Q CB -0.349 28.387 28.738 -0.003 0.000 1.048 250 Q HN 0.524 nan 8.270 nan 0.000 0.515 251 A N -0.651 122.183 122.820 0.023 0.000 1.874 251 A HA 0.137 4.458 4.320 0.003 0.000 0.214 251 A C 2.120 179.723 177.584 0.031 0.000 1.189 251 A CA 1.137 53.187 52.037 0.023 0.000 0.615 251 A CB -1.025 17.986 19.000 0.018 0.000 0.830 251 A HN 0.459 nan 8.150 nan 0.000 0.443 252 G N -0.722 108.099 108.800 0.034 0.000 2.509 252 G HA2 0.134 4.096 3.960 0.003 0.000 0.218 252 G HA3 0.134 4.096 3.960 0.003 0.000 0.218 252 G C 1.513 176.444 174.900 0.050 0.000 1.124 252 G CA 1.244 46.366 45.100 0.036 0.000 0.776 252 G HN 0.701 nan 8.290 nan 0.000 0.547 253 A N 1.406 124.269 122.820 0.073 0.000 1.855 253 A HA 0.027 4.349 4.320 0.003 0.000 0.213 253 A C 2.216 179.865 177.584 0.109 0.000 1.195 253 A CA 1.674 53.788 52.037 0.128 0.000 0.610 253 A CB -0.388 18.731 19.000 0.198 0.000 0.837 253 A HN 0.328 nan 8.150 nan 0.000 0.444 254 N N 0.679 119.420 118.700 0.068 0.000 2.120 254 N HA -0.056 4.686 4.740 0.003 0.000 0.188 254 N C 1.810 177.347 175.510 0.045 0.000 1.024 254 N CA 1.591 54.671 53.050 0.050 0.000 0.852 254 N CB -0.417 38.086 38.487 0.028 0.000 1.003 254 N HN 0.469 nan 8.380 nan 0.000 0.424 255 A N 1.483 124.326 122.820 0.039 0.000 1.851 255 A HA -0.180 4.142 4.320 0.003 0.000 0.216 255 A C 2.023 179.626 177.584 0.032 0.000 1.195 255 A CA 1.436 53.490 52.037 0.028 0.000 0.622 255 A CB -0.548 18.468 19.000 0.026 0.000 0.831 255 A HN 0.179 nan 8.150 nan 0.000 0.444 256 E N -0.976 119.250 120.200 0.043 0.000 2.058 256 E HA -0.256 4.095 4.350 0.003 0.000 0.194 256 E C 1.923 178.559 176.600 0.060 0.000 0.997 256 E CA 1.702 58.131 56.400 0.049 0.000 0.801 256 E CB -0.491 29.233 29.700 0.039 0.000 0.746 256 E HN 0.612 nan 8.360 nan 0.000 0.450 257 M N 1.079 120.719 119.600 0.066 0.000 2.267 257 M HA -0.151 4.331 4.480 0.003 0.000 0.263 257 M C 2.005 178.343 176.300 0.064 0.000 1.063 257 M CA 1.468 56.812 55.300 0.073 0.000 1.090 257 M CB -0.205 32.444 32.600 0.083 0.000 1.392 257 M HN -0.095 nan 8.290 nan 0.000 0.422 258 R N -0.582 119.948 120.500 0.050 0.000 2.062 258 R HA -0.077 4.265 4.340 0.003 0.000 0.229 258 R C 1.840 178.171 176.300 0.052 0.000 1.128 258 R CA 1.184 57.309 56.100 0.042 0.000 0.960 258 R CB -0.227 30.085 30.300 0.021 0.000 0.855 258 R HN 0.346 nan 8.270 nan 0.000 0.432 259 L N 0.794 122.047 121.223 0.049 0.000 2.042 259 L HA -0.142 4.200 4.340 0.003 0.000 0.210 259 L C 2.607 179.555 176.870 0.129 0.000 1.076 259 L CA 2.050 56.939 54.840 0.081 0.000 0.749 259 L CB -1.670 40.441 42.059 0.087 0.000 0.893 259 L HN 0.295 nan 8.230 nan 0.000 0.432 260 A N -0.081 122.816 122.820 0.128 0.000 1.883 260 A HA -0.239 4.083 4.320 0.003 0.000 0.217 260 A C 2.360 180.007 177.584 0.105 0.000 1.186 260 A CA 1.767 53.906 52.037 0.170 0.000 0.624 260 A CB -0.401 18.701 19.000 0.171 0.000 0.822 260 A HN 0.392 nan 8.150 nan 0.000 0.444 261 K N -0.546 119.894 120.400 0.066 0.000 2.057 261 K HA -0.078 4.244 4.320 0.003 0.000 0.207 261 K C 1.862 178.486 176.600 0.040 0.000 1.049 261 K CA 1.512 57.813 56.287 0.025 0.000 0.931 261 K CB -0.427 32.093 32.500 0.034 0.000 0.714 261 K HN 0.550 nan 8.250 nan 0.000 0.440 262 I N 1.358 121.984 120.570 0.093 0.000 2.163 262 I HA -0.311 3.861 4.170 0.003 0.000 0.243 262 I C 2.259 178.460 176.117 0.141 0.000 1.085 262 I CA 1.218 62.603 61.300 0.142 0.000 1.347 262 I CB -0.341 37.794 38.000 0.225 0.000 1.044 262 I HN 0.090 nan 8.210 nan 0.000 0.408 263 S N 1.119 116.911 115.700 0.154 0.000 2.365 263 S HA -0.191 4.281 4.470 0.003 0.000 0.225 263 S C 1.991 176.626 174.600 0.057 0.000 1.039 263 S CA 1.499 59.803 58.200 0.173 0.000 1.033 263 S CB -0.531 62.834 63.200 0.274 0.000 0.887 263 S HN 0.372 nan 8.310 nan 0.000 0.447 264 I N 1.339 121.839 120.570 -0.116 0.000 2.208 264 I HA -0.148 4.024 4.170 0.003 0.000 0.245 264 I C 2.161 178.235 176.117 -0.072 0.000 1.097 264 I CA 0.937 62.074 61.300 -0.273 0.000 1.363 264 I CB -0.575 37.224 38.000 -0.336 0.000 1.051 264 I HN 0.158 nan 8.210 nan 0.000 0.413 265 V N 1.935 121.845 119.914 -0.008 0.000 2.427 265 V HA -0.232 3.889 4.120 0.003 0.000 0.248 265 V C 2.336 178.464 176.094 0.056 0.000 1.051 265 V CA 2.018 64.334 62.300 0.028 0.000 1.048 265 V CB -0.557 31.288 31.823 0.037 0.000 0.666 265 V HN 0.503 nan 8.190 nan 0.000 0.456 266 I N -2.076 118.539 120.570 0.074 0.000 2.439 266 I HA -0.084 4.088 4.170 0.003 0.000 0.251 266 I C 2.267 178.483 176.117 0.165 0.000 1.139 266 I CA 1.276 62.634 61.300 0.098 0.000 1.438 266 I CB -0.640 37.411 38.000 0.085 0.000 1.085 266 I HN 0.058 nan 8.210 nan 0.000 0.427 267 V N 1.672 121.673 119.914 0.145 0.000 2.295 267 V HA -0.247 3.875 4.120 0.003 0.000 0.246 267 V C 2.804 179.041 176.094 0.239 0.000 1.049 267 V CA 2.459 64.870 62.300 0.185 0.000 1.024 267 V CB -0.631 31.279 31.823 0.145 0.000 0.648 267 V HN 0.528 nan 8.190 nan 0.000 0.447 268 S N -0.618 115.178 115.700 0.160 0.000 2.382 268 S HA -0.262 4.210 4.470 0.003 0.000 0.228 268 S C 1.969 176.685 174.600 0.195 0.000 1.027 268 S CA 1.532 59.829 58.200 0.161 0.000 0.991 268 S CB -0.376 62.880 63.200 0.093 0.000 0.823 268 S HN 0.636 nan 8.310 nan 0.000 0.469 269 Q N 0.591 120.495 119.800 0.175 0.000 2.084 269 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 269 Q C 1.909 178.063 176.000 0.257 0.000 0.978 269 Q CA 1.406 57.301 55.803 0.153 0.000 0.844 269 Q CB -0.433 28.363 28.738 0.096 0.000 0.898 269 Q HN 0.537 nan 8.270 nan 0.000 0.426 270 F N 1.089 121.161 119.950 0.203 0.000 2.060 270 F HA -0.157 4.372 4.527 0.003 0.000 0.295 270 F C 2.187 178.232 175.800 0.409 0.000 1.120 270 F CA 1.401 59.588 58.000 0.312 0.000 1.205 270 F CB -0.480 38.687 39.000 0.279 0.000 0.986 270 F HN 0.045 nan 8.300 nan 0.000 0.470 271 L N -0.069 121.558 121.223 0.673 0.000 2.081 271 L HA -0.274 4.068 4.340 0.003 0.000 0.212 271 L C 2.495 179.607 176.870 0.402 0.000 1.080 271 L CA 1.329 56.521 54.840 0.587 0.000 0.754 271 L CB -0.834 41.490 42.059 0.442 0.000 0.893 271 L HN 0.271 nan 8.230 nan 0.000 0.433 272 L N -1.301 120.103 121.223 0.301 0.000 2.156 272 L HA -0.131 4.211 4.340 0.003 0.000 0.208 272 L C 2.562 179.588 176.870 0.259 0.000 1.095 272 L CA 0.814 55.801 54.840 0.246 0.000 0.770 272 L CB -0.165 42.017 42.059 0.204 0.000 0.914 272 L HN 0.172 nan 8.230 nan 0.000 0.439 273 S N -1.671 114.154 115.700 0.208 0.000 2.406 273 S HA -0.107 4.365 4.470 0.003 0.000 0.224 273 S C 1.459 176.033 174.600 -0.044 0.000 1.030 273 S CA 0.814 59.089 58.200 0.124 0.000 0.958 273 S CB -0.197 62.913 63.200 -0.150 0.000 0.811 273 S HN 0.447 nan 8.310 nan 0.000 0.489 274 W N 1.621 122.874 121.300 -0.079 0.000 2.576 274 W HA 0.192 4.854 4.660 0.004 0.000 0.275 274 W C 2.677 179.251 176.519 0.091 0.000 1.241 274 W CA 0.108 57.392 57.345 -0.102 0.000 1.328 274 W CB -0.411 28.785 29.460 -0.440 0.000 1.092 274 W HN 0.122 nan 8.180 nan 0.000 0.586 275 S N 0.759 116.709 115.700 0.418 0.000 2.359 275 S HA -0.183 4.289 4.470 0.003 0.000 0.224 275 S C -0.650 174.131 174.600 0.302 0.000 1.035 275 S CA 1.697 60.141 58.200 0.406 0.000 1.018 275 S CB -1.641 61.792 63.200 0.388 0.000 0.876 275 S HN 0.073 nan 8.310 nan 0.000 0.448 276 P HA -0.140 nan 4.420 nan 0.000 0.215 276 P C 1.252 178.672 177.300 0.200 0.000 1.157 276 P CA 1.085 64.290 63.100 0.174 0.000 0.874 276 P CB -0.078 31.684 31.700 0.104 0.000 0.790 277 Y N 0.246 120.607 120.300 0.101 0.000 2.242 277 Y HA -0.121 4.431 4.550 0.003 0.000 0.291 277 Y C 2.310 178.302 175.900 0.153 0.000 1.137 277 Y CA 1.440 59.593 58.100 0.089 0.000 1.181 277 Y CB -0.664 37.828 38.460 0.055 0.000 0.989 277 Y HN -0.136 nan 8.280 nan 0.000 0.527 278 A N -0.562 122.390 122.820 0.219 0.000 1.933 278 A HA -0.161 4.161 4.320 0.003 0.000 0.218 278 A C 2.249 179.989 177.584 0.261 0.000 1.175 278 A CA 1.974 54.163 52.037 0.252 0.000 0.628 278 A CB -1.224 17.985 19.000 0.348 0.000 0.814 278 A HN 0.351 nan 8.150 nan 0.000 0.444 279 V N -0.560 119.473 119.914 0.197 0.000 2.379 279 V HA -0.182 3.940 4.120 0.003 0.000 0.245 279 V C 2.551 178.669 176.094 0.039 0.000 1.044 279 V CA 1.741 64.127 62.300 0.144 0.000 1.036 279 V CB -0.560 31.358 31.823 0.158 0.000 0.664 279 V HN 0.360 nan 8.190 nan 0.000 0.453 280 V N 0.501 120.403 119.914 -0.021 0.000 2.469 280 V HA -0.285 3.837 4.120 0.003 0.000 0.251 280 V C 2.651 178.574 176.094 -0.284 0.000 1.064 280 V CA 2.066 64.314 62.300 -0.086 0.000 1.066 280 V CB -1.066 30.715 31.823 -0.070 0.000 0.667 280 V HN 0.567 nan 8.190 nan 0.000 0.461 281 A N -0.488 122.054 122.820 -0.464 0.000 1.897 281 A HA -0.077 4.244 4.320 0.003 0.000 0.215 281 A C 2.187 179.661 177.584 -0.183 0.000 1.181 281 A CA 1.406 53.045 52.037 -0.663 0.000 0.620 281 A CB -0.436 18.233 19.000 -0.552 0.000 0.821 281 A HN 0.484 nan 8.150 nan 0.000 0.443 282 L N -0.963 120.253 121.223 -0.013 0.000 2.131 282 L HA -0.158 4.183 4.340 0.003 0.000 0.210 282 L C 2.353 179.274 176.870 0.086 0.000 1.092 282 L CA 0.606 55.484 54.840 0.062 0.000 0.759 282 L CB -0.447 41.611 42.059 -0.001 0.000 0.903 282 L HN 0.300 nan 8.230 nan 0.000 0.435 283 L N -0.246 120.976 121.223 -0.002 0.000 2.093 283 L HA -0.105 4.237 4.340 0.003 0.000 0.208 283 L C 2.720 179.528 176.870 -0.104 0.000 1.085 283 L CA 1.821 56.639 54.840 -0.037 0.000 0.755 283 L CB -0.973 41.089 42.059 0.004 0.000 0.904 283 L HN 0.137 nan 8.230 nan 0.000 0.435 284 A N -1.330 121.414 122.820 -0.127 0.000 1.969 284 A HA -0.224 4.098 4.320 0.003 0.000 0.218 284 A C 2.264 179.725 177.584 -0.206 0.000 1.169 284 A CA 1.582 53.526 52.037 -0.156 0.000 0.635 284 A CB -0.376 18.586 19.000 -0.064 0.000 0.810 284 A HN 0.423 nan 8.150 nan 0.000 0.445 285 Q N -1.570 118.084 119.800 -0.242 0.000 2.163 285 Q HA 0.086 4.428 4.340 0.003 0.000 0.198 285 Q C 1.076 176.619 176.000 -0.761 0.000 0.954 285 Q CA 1.711 57.188 55.803 -0.542 0.000 0.851 285 Q CB -0.187 28.102 28.738 -0.749 0.000 0.928 285 Q HN 0.632 nan 8.270 nan 0.000 0.459 286 F N -1.884 117.998 119.950 -0.113 0.000 2.711 286 F HA 0.458 4.987 4.527 0.003 0.000 0.296 286 F C 1.309 177.011 175.800 -0.162 0.000 1.096 286 F CA -0.038 57.889 58.000 -0.122 0.000 1.280 286 F CB 0.059 38.992 39.000 -0.113 0.000 1.060 286 F HN 0.080 nan 8.300 nan 0.000 0.608 287 G N 0.393 109.162 108.800 -0.052 0.000 2.630 287 G HA2 0.410 4.372 3.960 0.003 0.000 0.223 287 G HA3 0.410 4.372 3.960 0.003 0.000 0.223 287 G C -2.522 172.184 174.900 -0.324 0.000 1.434 287 G CA -1.178 43.789 45.100 -0.221 0.000 1.057 287 G HN -0.204 nan 8.290 nan 0.000 0.570 288 P HA 0.193 nan 4.420 nan 0.000 0.277 288 P C 0.760 177.852 177.300 -0.346 0.000 1.354 288 P CA -0.529 62.237 63.100 -0.557 0.000 0.891 288 P CB 1.033 32.077 31.700 -1.094 0.000 1.058 289 L N 4.426 125.518 121.223 -0.218 0.000 2.187 289 L HA -0.210 4.131 4.340 0.003 0.000 0.213 289 L C 2.005 178.875 176.870 0.000 0.000 1.100 289 L CA 1.839 56.560 54.840 -0.198 0.000 0.765 289 L CB -0.782 41.088 42.059 -0.316 0.000 0.904 289 L HN 0.336 nan 8.230 nan 0.000 0.437 290 E N -2.029 118.235 120.200 0.106 0.000 2.333 290 E HA -0.263 4.089 4.350 0.003 0.000 0.198 290 E C 1.763 178.625 176.600 0.437 0.000 1.007 290 E CA 1.028 57.601 56.400 0.288 0.000 0.845 290 E CB -0.763 29.079 29.700 0.237 0.000 0.766 290 E HN 0.563 nan 8.360 nan 0.000 0.507 291 W N 1.855 123.204 121.300 0.082 0.000 2.418 291 W HA 0.030 4.692 4.660 0.003 0.000 0.292 291 W C 1.049 177.621 176.519 0.088 0.000 1.213 291 W CA 0.014 57.402 57.345 0.072 0.000 1.283 291 W CB -0.621 28.861 29.460 0.036 0.000 1.119 291 W HN -0.212 nan 8.180 nan 0.000 0.542 292 V N 2.953 123.061 119.914 0.325 0.000 2.304 292 V HA 0.028 4.150 4.120 0.003 0.000 0.239 292 V C 0.831 177.098 176.094 0.288 0.000 1.201 292 V CA 0.364 62.818 62.300 0.257 0.000 1.254 292 V CB -2.024 29.884 31.823 0.142 0.000 1.335 292 V HN 0.059 nan 8.190 nan 0.000 0.491 293 T N 2.615 117.244 114.554 0.125 0.000 2.897 293 T HA 0.428 4.780 4.350 0.003 0.000 0.278 293 T C -1.605 172.991 174.700 -0.174 0.000 0.981 293 T CA -2.043 59.916 62.100 -0.235 0.000 0.973 293 T CB 1.746 70.510 68.868 -0.173 0.000 1.092 293 T HN 0.234 nan 8.240 nan 0.000 0.543 294 P HA -0.113 nan 4.420 nan 0.000 0.216 294 P C 1.030 178.260 177.300 -0.116 0.000 1.157 294 P CA 1.564 64.485 63.100 -0.298 0.000 0.880 294 P CB -0.166 31.209 31.700 -0.541 0.000 0.791 295 Y N -1.213 119.027 120.300 -0.100 0.000 2.337 295 Y HA -0.018 4.534 4.550 0.004 0.000 0.293 295 Y C 2.506 178.393 175.900 -0.022 0.000 1.123 295 Y CA 0.124 58.179 58.100 -0.074 0.000 1.201 295 Y CB -0.626 37.782 38.460 -0.087 0.000 1.011 295 Y HN -0.097 nan 8.280 nan 0.000 0.545 296 A N 0.232 123.142 122.820 0.152 0.000 2.019 296 A HA -0.129 4.193 4.320 0.003 0.000 0.219 296 A C 2.215 179.898 177.584 0.165 0.000 1.164 296 A CA 1.820 53.937 52.037 0.133 0.000 0.644 296 A CB -0.691 18.387 19.000 0.130 0.000 0.805 296 A HN 0.429 nan 8.150 nan 0.000 0.449 297 A N -1.771 121.177 122.820 0.214 0.000 1.944 297 A HA 0.174 4.496 4.320 0.003 0.000 0.207 297 A C 2.047 179.773 177.584 0.238 0.000 1.265 297 A CA 1.261 53.472 52.037 0.290 0.000 0.712 297 A CB -0.390 18.886 19.000 0.460 0.000 0.915 297 A HN 0.393 nan 8.150 nan 0.000 0.470 298 Q N -0.050 119.831 119.800 0.135 0.000 2.002 298 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 298 Q C 1.799 177.813 176.000 0.025 0.000 0.988 298 Q CA 1.917 57.756 55.803 0.060 0.000 0.843 298 Q CB -0.567 28.200 28.738 0.048 0.000 0.908 298 Q HN 0.446 nan 8.270 nan 0.000 0.420 299 L N 0.361 121.597 121.223 0.021 0.000 1.989 299 L HA -0.147 4.194 4.340 0.003 0.000 0.211 299 L C -0.763 176.084 176.870 -0.039 0.000 1.071 299 L CA 2.191 56.994 54.840 -0.062 0.000 0.749 299 L CB -1.747 40.254 42.059 -0.097 0.000 0.890 299 L HN 0.271 nan 8.230 nan 0.000 0.431 300 P HA -0.120 nan 4.420 nan 0.000 0.220 300 P C 2.038 179.342 177.300 0.006 0.000 1.148 300 P CA 0.915 64.056 63.100 0.068 0.000 0.803 300 P CB 0.121 31.923 31.700 0.171 0.000 0.782 301 V N -1.418 118.437 119.914 -0.100 0.000 2.951 301 V HA -0.095 4.027 4.120 0.003 0.000 0.255 301 V C 1.788 177.716 176.094 -0.276 0.000 1.088 301 V CA 1.297 63.306 62.300 -0.485 0.000 1.109 301 V CB -0.816 30.695 31.823 -0.521 0.000 0.724 301 V HN -0.006 nan 8.190 nan 0.000 0.471 302 M N -1.465 118.080 119.600 -0.092 0.000 2.319 302 M HA -0.011 4.471 4.480 0.003 0.000 0.265 302 M C 1.956 178.326 176.300 0.117 0.000 1.068 302 M CA 1.522 56.844 55.300 0.037 0.000 1.118 302 M CB -1.225 31.323 32.600 -0.086 0.000 1.395 302 M HN 0.430 nan 8.290 nan 0.000 0.435 303 F N 0.615 120.476 119.950 -0.148 0.000 2.270 303 F HA 0.015 4.543 4.527 0.002 0.000 0.295 303 F C 2.333 177.937 175.800 -0.326 0.000 1.087 303 F CA 0.951 58.876 58.000 -0.126 0.000 1.365 303 F CB 0.045 38.975 39.000 -0.116 0.000 1.056 303 F HN 0.132 nan 8.300 nan 0.000 0.506 304 A N 0.108 122.654 122.820 -0.457 0.000 1.933 304 A HA -0.188 4.134 4.320 0.003 0.000 0.218 304 A C 2.149 179.073 177.584 -1.101 0.000 1.175 304 A CA 1.591 52.904 52.037 -1.206 0.000 0.628 304 A CB -0.508 17.477 19.000 -1.691 0.000 0.814 304 A HN 0.335 nan 8.150 nan 0.000 0.444 305 K N -0.349 119.723 120.400 -0.548 0.000 2.097 305 K HA 0.005 4.327 4.320 0.003 0.000 0.205 305 K C 2.098 178.556 176.600 -0.236 0.000 1.050 305 K CA 0.998 57.195 56.287 -0.151 0.000 0.938 305 K CB -0.260 32.287 32.500 0.078 0.000 0.718 305 K HN 0.423 nan 8.250 nan 0.000 0.442 306 A N 0.954 123.596 122.820 -0.297 0.000 2.168 306 A HA -0.101 4.221 4.320 0.003 0.000 0.215 306 A C 2.092 179.283 177.584 -0.654 0.000 1.152 306 A CA 1.308 53.093 52.037 -0.419 0.000 0.716 306 A CB -0.406 18.398 19.000 -0.326 0.000 0.794 306 A HN 0.237 nan 8.150 nan 0.000 0.465 307 S N 0.254 115.610 115.700 -0.573 0.000 2.383 307 S HA -0.099 4.373 4.470 0.003 0.000 0.229 307 S C 1.857 176.246 174.600 -0.352 0.000 1.030 307 S CA 1.369 59.319 58.200 -0.417 0.000 1.002 307 S CB -0.391 62.553 63.200 -0.426 0.000 0.829 307 S HN 0.853 nan 8.310 nan 0.000 0.467 308 A N 0.823 123.401 122.820 -0.404 0.000 2.258 308 A HA 0.251 4.573 4.320 0.003 0.000 0.206 308 A C 1.642 179.088 177.584 -0.229 0.000 1.222 308 A CA 0.777 52.652 52.037 -0.270 0.000 0.822 308 A CB -0.843 17.975 19.000 -0.303 0.000 0.804 308 A HN 0.863 nan 8.150 nan 0.000 0.483 309 I N -6.595 113.751 120.570 -0.373 0.000 4.327 309 I HA 0.253 4.425 4.170 0.003 0.000 0.331 309 I C 1.308 177.276 176.117 -0.248 0.000 1.348 309 I CA -0.092 61.025 61.300 -0.305 0.000 1.152 309 I CB -0.128 37.663 38.000 -0.347 0.000 1.151 309 I HN 0.084 nan 8.210 nan 0.000 0.410 310 H N 1.854 120.854 119.070 -0.118 0.000 2.403 310 H HA 0.111 4.669 4.556 0.002 0.000 0.298 310 H C 1.521 176.759 175.328 -0.149 0.000 1.059 310 H CA 1.174 57.156 56.048 -0.111 0.000 1.363 310 H CB -0.298 29.402 29.762 -0.103 0.000 1.410 310 H HN 0.399 nan 8.280 nan 0.000 0.528 311 N N 1.169 119.821 118.700 -0.080 0.000 2.018 311 N HA -0.125 4.616 4.740 0.003 0.000 0.196 311 N C -0.815 174.356 175.510 -0.564 0.000 1.043 311 N CA 1.321 54.148 53.050 -0.372 0.000 0.856 311 N CB -1.639 36.657 38.487 -0.318 0.000 1.042 311 N HN 0.290 nan 8.380 nan 0.000 0.423 312 P HA -0.141 nan 4.420 nan 0.000 0.216 312 P C 1.641 179.002 177.300 0.102 0.000 1.157 312 P CA 1.531 64.640 63.100 0.014 0.000 0.880 312 P CB -0.049 31.715 31.700 0.107 0.000 0.791 313 M N -1.952 117.678 119.600 0.051 0.000 2.132 313 M HA -0.123 4.359 4.480 0.003 0.000 0.263 313 M C 2.171 178.527 176.300 0.092 0.000 1.065 313 M CA 1.696 57.053 55.300 0.095 0.000 1.122 313 M CB -0.833 31.813 32.600 0.077 0.000 1.365 313 M HN -0.099 nan 8.290 nan 0.000 0.411 314 I N -0.590 119.972 120.570 -0.014 0.000 2.194 314 I HA -0.326 3.846 4.170 0.003 0.000 0.246 314 I C 2.304 178.505 176.117 0.140 0.000 1.093 314 I CA 1.549 62.846 61.300 -0.004 0.000 1.355 314 I CB -0.542 37.386 38.000 -0.121 0.000 1.046 314 I HN 0.215 nan 8.210 nan 0.000 0.413 315 Y N 0.927 121.348 120.300 0.202 0.000 2.200 315 Y HA -0.217 4.334 4.550 0.003 0.000 0.290 315 Y C 3.039 179.231 175.900 0.486 0.000 1.137 315 Y CA 1.077 59.359 58.100 0.304 0.000 1.163 315 Y CB -1.424 37.072 38.460 0.061 0.000 0.988 315 Y HN 0.272 nan 8.280 nan 0.000 0.518 316 S N -0.701 115.367 115.700 0.612 0.000 2.465 316 S HA -0.088 4.384 4.470 0.003 0.000 0.241 316 S C 1.334 176.091 174.600 0.262 0.000 1.000 316 S CA 1.344 59.787 58.200 0.404 0.000 0.964 316 S CB -0.891 62.462 63.200 0.256 0.000 0.763 316 S HN 0.163 nan 8.310 nan 0.000 0.512 317 V N 1.055 121.121 119.914 0.254 0.000 3.276 317 V HA 0.363 4.484 4.120 0.003 0.000 0.319 317 V C 1.351 177.564 176.094 0.198 0.000 1.427 317 V CA 0.453 62.865 62.300 0.187 0.000 1.102 317 V CB -0.133 31.771 31.823 0.134 0.000 1.020 317 V HN 0.706 nan 8.190 nan 0.000 0.456 318 S N -2.579 113.282 115.700 0.268 0.000 2.590 318 S HA 0.145 4.617 4.470 0.003 0.000 0.281 318 S C 0.546 175.305 174.600 0.265 0.000 1.068 318 S CA -0.157 58.184 58.200 0.234 0.000 1.193 318 S CB -0.002 63.323 63.200 0.208 0.000 1.040 318 S HN 0.445 nan 8.310 nan 0.000 0.544 319 H N 5.462 124.724 119.070 0.320 0.000 2.934 319 H HA 0.347 4.904 4.556 0.003 0.000 0.273 319 H C -1.764 173.725 175.328 0.267 0.000 1.121 319 H CA -1.441 54.793 56.048 0.309 0.000 1.451 319 H CB 1.474 31.466 29.762 0.384 0.000 1.469 319 H HN 0.197 nan 8.280 nan 0.000 0.476 320 P HA -0.166 nan 4.420 nan 0.000 0.211 320 P C 1.043 178.488 177.300 0.242 0.000 1.179 320 P CA 1.247 64.502 63.100 0.257 0.000 0.910 320 P CB 0.561 32.361 31.700 0.166 0.000 0.785 321 K N -1.727 118.832 120.400 0.265 0.000 2.281 321 K HA -0.142 4.180 4.320 0.003 0.000 0.203 321 K C 2.132 178.779 176.600 0.079 0.000 1.046 321 K CA 1.046 57.428 56.287 0.157 0.000 0.938 321 K CB -0.538 32.061 32.500 0.166 0.000 0.737 321 K HN 0.123 nan 8.250 nan 0.000 0.458 322 F N 1.647 121.651 119.950 0.089 0.000 2.147 322 F HA -0.001 4.528 4.527 0.003 0.000 0.291 322 F C 2.018 177.738 175.800 -0.133 0.000 1.093 322 F CA 0.957 58.830 58.000 -0.212 0.000 1.263 322 F CB -0.123 38.712 39.000 -0.274 0.000 1.036 322 F HN -0.241 nan 8.300 nan 0.000 0.481 323 R N 0.337 120.755 120.500 -0.137 0.000 2.139 323 R HA -0.207 4.135 4.340 0.003 0.000 0.243 323 R C 2.298 178.168 176.300 -0.716 0.000 1.145 323 R CA 1.711 57.611 56.100 -0.332 0.000 0.976 323 R CB -0.533 29.776 30.300 0.015 0.000 0.866 323 R HN 0.474 nan 8.270 nan 0.000 0.449 324 E N 0.329 120.024 120.200 -0.841 0.000 2.072 324 E HA -0.163 4.189 4.350 0.003 0.000 0.191 324 E C 1.898 178.121 176.600 -0.628 0.000 0.985 324 E CA 1.067 56.776 56.400 -1.152 0.000 0.801 324 E CB 0.004 29.324 29.700 -0.633 0.000 0.750 324 E HN 0.377 nan 8.360 nan 0.000 0.452 325 A N 1.013 123.560 122.820 -0.456 0.000 1.930 325 A HA -0.132 4.189 4.320 0.003 0.000 0.217 325 A C 2.100 179.470 177.584 -0.358 0.000 1.175 325 A CA 1.037 52.864 52.037 -0.351 0.000 0.627 325 A CB -0.509 18.314 19.000 -0.297 0.000 0.815 325 A HN 0.283 nan 8.150 nan 0.000 0.443 326 I N 0.674 120.968 120.570 -0.460 0.000 2.163 326 I HA -0.261 3.910 4.170 0.003 0.000 0.240 326 I C 2.920 178.871 176.117 -0.276 0.000 1.081 326 I CA 1.583 62.675 61.300 -0.348 0.000 1.353 326 I CB -0.580 37.156 38.000 -0.440 0.000 1.054 326 I HN 0.491 nan 8.210 nan 0.000 0.407 327 S N 0.687 116.207 115.700 -0.301 0.000 2.392 327 S HA -0.313 4.159 4.470 0.003 0.000 0.232 327 S C 1.852 176.361 174.600 -0.151 0.000 1.041 327 S CA 1.460 59.551 58.200 -0.182 0.000 1.026 327 S CB -0.704 62.400 63.200 -0.161 0.000 0.845 327 S HN 0.545 nan 8.310 nan 0.000 0.465 328 Q N 0.679 120.356 119.800 -0.206 0.000 2.451 328 Q HA 0.049 4.390 4.340 0.003 0.000 0.206 328 Q C 1.746 177.619 176.000 -0.213 0.000 0.947 328 Q CA 1.307 57.009 55.803 -0.168 0.000 0.937 328 Q CB 0.084 28.721 28.738 -0.169 0.000 1.025 328 Q HN 0.991 nan 8.270 nan 0.000 0.511 329 T N -3.980 110.388 114.554 -0.310 0.000 3.250 329 T HA 0.124 4.476 4.350 0.003 0.000 0.265 329 T C 0.372 174.663 174.700 -0.682 0.000 0.973 329 T CA -0.263 61.501 62.100 -0.560 0.000 1.040 329 T CB 0.087 68.481 68.868 -0.790 0.000 1.167 329 T HN 0.020 nan 8.240 nan 0.000 0.471 330 F N 3.009 122.900 119.950 -0.099 0.000 2.679 330 F HA 0.472 5.000 4.527 0.002 0.000 0.354 330 F C -1.861 173.738 175.800 -0.334 0.000 1.423 330 F CA -2.987 54.904 58.000 -0.182 0.000 1.141 330 F CB 1.142 39.971 39.000 -0.285 0.000 1.168 330 F HN 0.047 nan 8.300 nan 0.000 0.530 331 P HA -0.257 nan 4.420 nan 0.000 0.217 331 P C 1.888 179.193 177.300 0.008 0.000 1.151 331 P CA 2.055 65.139 63.100 -0.026 0.000 0.849 331 P CB -0.165 31.559 31.700 0.040 0.000 0.787 332 W N 0.608 121.953 121.300 0.076 0.000 2.331 332 W HA -0.134 4.528 4.660 0.003 0.000 0.291 332 W C 1.396 177.951 176.519 0.060 0.000 1.214 332 W CA 0.504 57.887 57.345 0.062 0.000 1.228 332 W CB -1.909 27.587 29.460 0.059 0.000 1.135 332 W HN -0.217 nan 8.180 nan 0.000 0.537 333 V N 2.618 122.040 119.914 -0.820 0.000 2.380 333 V HA -0.296 3.826 4.120 0.003 0.000 0.251 333 V C 2.352 178.306 176.094 -0.233 0.000 1.063 333 V CA 1.759 63.576 62.300 -0.806 0.000 1.055 333 V CB -0.863 30.420 31.823 -0.900 0.000 0.657 333 V HN 0.181 nan 8.190 nan 0.000 0.455 334 L N 0.779 121.918 121.223 -0.141 0.000 2.645 334 L HA 0.013 4.355 4.340 0.003 0.000 0.234 334 L C 2.300 179.198 176.870 0.046 0.000 1.165 334 L CA 0.451 55.275 54.840 -0.026 0.000 0.944 334 L CB -0.958 41.094 42.059 -0.012 0.000 1.149 334 L HN 0.532 nan 8.230 nan 0.000 0.446 335 T N -3.073 111.529 114.554 0.080 0.000 2.570 335 T HA -0.317 4.035 4.350 0.003 0.000 0.266 335 T C 1.678 176.429 174.700 0.085 0.000 1.071 335 T CA 1.666 63.832 62.100 0.110 0.000 1.172 335 T CB -0.826 68.136 68.868 0.157 0.000 0.864 335 T HN 0.419 nan 8.240 nan 0.000 0.421 336 C N 1.236 120.585 119.300 0.082 0.000 2.539 336 C HA 0.258 4.720 4.460 0.003 0.000 0.271 336 C C 1.390 176.418 174.990 0.065 0.000 1.412 336 C CA -0.639 58.421 59.018 0.070 0.000 1.729 336 C CB -1.775 26.006 27.740 0.069 0.000 1.739 336 C HN 0.730 nan 8.230 nan 0.000 0.570 337 C N 0.170 119.511 119.300 0.068 0.000 3.114 337 C HA 0.266 4.728 4.460 0.003 0.000 0.215 337 C C 0.007 175.052 174.990 0.091 0.000 1.759 337 C CA -0.981 58.082 59.018 0.075 0.000 1.455 337 C CB -1.944 25.843 27.740 0.078 0.000 2.528 337 C HN 0.458 nan 8.230 nan 0.000 0.511 338 Q N 1.188 121.037 119.800 0.081 0.000 2.348 338 Q HA 0.132 4.474 4.340 0.003 0.000 0.331 338 Q C -0.399 175.678 176.000 0.128 0.000 1.099 338 Q CA 0.812 56.671 55.803 0.093 0.000 1.021 338 Q CB 0.159 28.931 28.738 0.057 0.000 1.166 338 Q HN 0.616 nan 8.270 nan 0.000 0.393 339 F N 2.498 122.449 119.950 0.002 0.000 2.379 339 F HA 0.423 4.952 4.527 0.002 0.000 0.332 339 F C -0.452 175.350 175.800 0.003 0.000 1.096 339 F CA -0.752 57.248 58.000 -0.001 0.000 1.105 339 F CB 1.180 40.169 39.000 -0.018 0.000 1.189 339 F HN 0.524 nan 8.300 nan 0.000 0.515 340 D N 3.286 122.977 120.400 -1.183 0.000 2.757 340 D HA 0.210 4.852 4.640 0.003 0.000 0.249 340 D C 0.147 175.759 176.300 -1.145 0.000 1.168 340 D CA -0.436 53.053 54.000 -0.851 0.000 0.870 340 D CB 1.395 41.955 40.800 -0.399 0.000 1.411 340 D HN 0.475 nan 8.370 nan 0.000 0.525 341 D N 2.250 122.274 120.400 -0.628 0.000 2.315 341 D HA -0.147 4.494 4.640 0.003 0.000 0.211 341 D C 1.351 177.535 176.300 -0.193 0.000 0.977 341 D CA 0.907 54.733 54.000 -0.289 0.000 0.894 341 D CB 0.304 41.053 40.800 -0.085 0.000 0.910 341 D HN 0.489 nan 8.370 nan 0.000 0.490 342 K N 0.468 120.735 120.400 -0.222 0.000 2.147 342 K HA -0.118 4.204 4.320 0.003 0.000 0.205 342 K C 1.907 178.457 176.600 -0.084 0.000 1.049 342 K CA 0.751 56.966 56.287 -0.120 0.000 0.936 342 K CB 0.021 32.456 32.500 -0.109 0.000 0.722 342 K HN 0.297 nan 8.250 nan 0.000 0.446 343 E N -0.041 120.080 120.200 -0.132 0.000 2.085 343 E HA -0.166 4.186 4.350 0.003 0.000 0.194 343 E C 1.741 178.397 176.600 0.093 0.000 0.994 343 E CA 1.783 58.187 56.400 0.006 0.000 0.801 343 E CB -0.139 29.620 29.700 0.097 0.000 0.743 343 E HN 0.423 nan 8.360 nan 0.000 0.453 344 T N -1.792 112.843 114.554 0.134 0.000 3.129 344 T HA 0.091 4.443 4.350 0.003 0.000 0.251 344 T C 1.287 176.031 174.700 0.073 0.000 1.117 344 T CA -0.007 62.177 62.100 0.140 0.000 1.034 344 T CB 0.117 69.112 68.868 0.211 0.000 0.968 344 T HN 0.094 nan 8.240 nan 0.000 0.526 345 E N 1.572 121.797 120.200 0.042 0.000 2.085 345 E HA -0.193 4.159 4.350 0.003 0.000 0.194 345 E C 1.784 178.399 176.600 0.025 0.000 0.994 345 E CA 1.366 57.780 56.400 0.024 0.000 0.801 345 E CB -0.169 29.535 29.700 0.007 0.000 0.743 345 E HN 0.386 nan 8.360 nan 0.000 0.453 346 D N 0.599 121.015 120.400 0.027 0.000 2.144 346 D HA -0.144 4.498 4.640 0.003 0.000 0.199 346 D C 1.556 177.872 176.300 0.028 0.000 0.984 346 D CA 0.901 54.916 54.000 0.024 0.000 0.834 346 D CB -0.112 40.703 40.800 0.024 0.000 0.955 346 D HN 0.107 nan 8.370 nan 0.000 0.465 347 D N -0.039 120.382 120.400 0.035 0.000 2.117 347 D HA -0.093 4.549 4.640 0.003 0.000 0.198 347 D C 1.983 178.301 176.300 0.030 0.000 0.982 347 D CA 0.698 54.719 54.000 0.034 0.000 0.828 347 D CB 0.136 40.963 40.800 0.045 0.000 0.967 347 D HN 0.280 nan 8.370 nan 0.000 0.464 348 K N 0.780 121.199 120.400 0.031 0.000 2.002 348 K HA -0.144 4.178 4.320 0.003 0.000 0.209 348 K C 1.777 178.388 176.600 0.018 0.000 1.048 348 K CA 1.352 57.653 56.287 0.024 0.000 0.930 348 K CB -0.072 32.443 32.500 0.025 0.000 0.714 348 K HN -0.012 nan 8.250 nan 0.000 0.438 349 D N 0.605 121.015 120.400 0.017 0.000 2.149 349 D HA -0.152 4.490 4.640 0.003 0.000 0.198 349 D C 1.795 178.104 176.300 0.014 0.000 0.990 349 D CA 1.430 55.438 54.000 0.014 0.000 0.839 349 D CB -0.146 40.661 40.800 0.012 0.000 0.948 349 D HN 0.281 nan 8.370 nan 0.000 0.460 350 A N 0.632 123.463 122.820 0.018 0.000 1.930 350 A HA -0.148 4.174 4.320 0.003 0.000 0.217 350 A C 1.934 179.528 177.584 0.016 0.000 1.175 350 A CA 1.210 53.258 52.037 0.019 0.000 0.627 350 A CB -0.165 18.849 19.000 0.023 0.000 0.815 350 A HN 0.027 nan 8.150 nan 0.000 0.443 351 E N -0.046 120.163 120.200 0.015 0.000 2.140 351 E HA 0.004 4.356 4.350 0.003 0.000 0.191 351 E C 0.323 176.928 176.600 0.008 0.000 0.973 351 E CA 0.479 56.886 56.400 0.012 0.000 0.829 351 E CB -1.002 28.705 29.700 0.012 0.000 0.781 351 E HN 0.376 nan 8.360 nan 0.000 0.466 352 T N 3.483 118.042 114.554 0.009 0.000 2.695 352 T HA -0.012 4.340 4.350 0.003 0.000 0.264 352 T C 0.336 175.039 174.700 0.005 0.000 0.993 352 T CA 0.296 62.399 62.100 0.006 0.000 1.248 352 T CB -0.066 68.805 68.868 0.007 0.000 0.946 352 T HN -0.018 nan 8.240 nan 0.000 0.526 353 E N 3.566 123.768 120.200 0.003 0.000 2.437 353 E HA 0.039 4.391 4.350 0.003 0.000 0.263 353 E C 0.593 177.194 176.600 0.002 0.000 1.030 353 E CA -0.656 55.745 56.400 0.002 0.000 0.934 353 E CB 0.330 30.031 29.700 0.001 0.000 0.943 353 E HN 0.510 nan 8.360 nan 0.000 0.444 354 I N 3.480 124.051 120.570 0.002 0.000 2.396 354 I HA 0.306 4.478 4.170 0.003 0.000 0.289 354 I C -1.610 174.507 176.117 0.001 0.000 1.056 354 I CA -1.694 59.607 61.300 0.002 0.000 1.365 354 I CB -0.520 37.481 38.000 0.002 0.000 1.407 354 I HN 0.457 nan 8.210 nan 0.000 0.509 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 355 P CB 0.000 31.700 31.700 -0.001 0.000 0.726