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 1uz1_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VXDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDXXAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.381 175.510 -0.214 0.000 1.280 2 N CA 0.000 52.968 53.050 -0.136 0.000 0.885 2 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 3 V N 2.749 122.555 119.914 -0.180 0.000 2.901 3 V HA 0.251 4.355 4.120 -0.026 0.000 0.307 3 V C -0.805 175.060 176.094 -0.381 0.000 1.084 3 V CA 0.390 62.563 62.300 -0.211 0.000 1.184 3 V CB 0.505 32.256 31.823 -0.120 0.000 0.941 3 V HN 0.214 nan 8.190 nan 0.000 0.493 4 K N 5.681 125.793 120.400 -0.480 0.000 2.575 4 K HA 0.437 4.741 4.320 -0.026 0.000 0.236 4 K C -0.278 176.129 176.600 -0.321 0.000 0.976 4 K CA -0.364 55.372 56.287 -0.918 0.000 0.985 4 K CB 1.277 32.834 32.500 -1.571 0.000 1.198 4 K HN 0.747 nan 8.250 nan 0.000 0.464 5 K N 3.185 123.593 120.400 0.013 0.000 2.201 5 K HA 0.503 4.807 4.320 -0.026 0.000 0.278 5 K C -0.551 176.193 176.600 0.240 0.000 1.027 5 K CA -0.381 56.011 56.287 0.176 0.000 0.909 5 K CB 0.394 32.972 32.500 0.129 0.000 1.062 5 K HN 0.308 nan 8.250 nan 0.000 0.465 6 F N 2.115 122.164 119.950 0.166 0.000 2.370 6 F HA 0.390 4.897 4.527 -0.033 0.000 0.324 6 F C -1.494 174.307 175.800 0.001 0.000 1.116 6 F CA -1.991 55.992 58.000 -0.029 0.000 1.123 6 F CB 1.126 39.885 39.000 -0.402 0.000 1.238 6 F HN 0.408 nan 8.300 nan 0.000 0.536 7 P HA 0.074 nan 4.420 nan 0.000 0.267 7 P C -0.494 176.920 177.300 0.189 0.000 1.195 7 P CA 0.171 63.343 63.100 0.121 0.000 0.773 7 P CB 0.127 31.890 31.700 0.105 0.000 0.837 8 E N 1.134 121.417 120.200 0.138 0.000 2.465 8 E HA 0.354 4.688 4.350 -0.026 0.000 0.260 8 E C 1.420 178.107 176.600 0.146 0.000 0.980 8 E CA 0.197 56.679 56.400 0.135 0.000 0.927 8 E CB -0.984 nan 29.700 nan 0.000 0.934 8 E HN 0.902 nan 8.360 nan 0.000 0.459 9 G N 1.251 110.144 108.800 0.154 0.000 2.199 9 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.254 9 G HA3 -0.226 3.718 3.960 -0.026 0.000 0.254 9 G C 0.333 175.307 174.900 0.123 0.000 0.982 9 G CA 0.125 45.301 45.100 0.127 0.000 0.632 9 G HN 1.279 nan 8.290 nan 0.000 0.529 10 F N 1.005 120.953 119.950 -0.004 0.000 2.623 10 F HA 0.418 4.930 4.527 -0.025 0.000 0.383 10 F C 0.655 176.300 175.800 -0.258 0.000 1.077 10 F CA -0.196 57.716 58.000 -0.147 0.000 1.268 10 F CB 0.440 39.339 39.000 -0.169 0.000 1.053 10 F HN 0.165 nan 8.300 nan 0.000 0.571 11 L N 7.677 128.346 121.223 -0.924 0.000 2.264 11 L HA 0.334 4.658 4.340 -0.026 0.000 0.289 11 L C -1.570 174.740 176.870 -0.934 0.000 1.044 11 L CA -0.246 54.203 54.840 -0.652 0.000 0.807 11 L CB 0.389 42.220 42.059 -0.380 0.000 1.192 11 L HN 0.570 nan 8.230 nan 0.000 0.425 12 W N 4.572 125.651 121.300 -0.368 0.000 2.429 12 W HA 0.731 5.380 4.660 -0.019 0.000 0.314 12 W C 0.455 176.772 176.519 -0.336 0.000 1.062 12 W CA -0.417 56.763 57.345 -0.275 0.000 1.211 12 W CB 1.960 31.301 29.460 -0.198 0.000 1.305 12 W HN 0.725 nan 8.180 nan 0.000 0.476 13 G N 0.897 109.588 108.800 -0.183 0.000 2.725 13 G HA2 0.710 4.654 3.960 -0.026 0.000 0.288 13 G HA3 0.710 4.654 3.960 -0.026 0.000 0.288 13 G C -1.429 173.565 174.900 0.156 0.000 1.399 13 G CA -0.924 43.995 45.100 -0.303 0.000 0.859 13 G HN 0.664 nan 8.290 nan 0.000 0.479 14 V N -2.743 117.366 119.914 0.324 0.000 2.864 14 V HA 0.968 5.072 4.120 -0.026 0.000 0.314 14 V C 0.005 176.393 176.094 0.490 0.000 1.073 14 V CA -0.834 61.670 62.300 0.339 0.000 0.956 14 V CB 1.371 33.323 31.823 0.215 0.000 1.023 14 V HN 1.744 nan 8.190 nan 0.000 0.435 15 A N 2.419 125.426 122.820 0.312 0.000 2.355 15 A HA 0.989 5.294 4.320 -0.026 0.000 0.317 15 A C 0.010 177.558 177.584 -0.059 0.000 1.094 15 A CA 0.018 52.203 52.037 0.247 0.000 0.764 15 A CB 1.696 20.932 19.000 0.394 0.000 1.230 15 A HN 1.736 nan 8.150 nan 0.000 0.448 16 T N -1.499 113.046 114.554 -0.016 0.000 2.831 16 T HA 0.890 5.224 4.350 -0.026 0.000 0.287 16 T C -0.335 174.373 174.700 0.014 0.000 1.070 16 T CA -0.215 61.755 62.100 -0.216 0.000 1.010 16 T CB 1.705 70.521 68.868 -0.087 0.000 1.264 16 T HN 2.004 nan 8.240 nan 0.000 0.532 17 A N 0.591 123.370 122.820 -0.069 0.000 2.414 17 A HA 0.703 5.007 4.320 -0.026 0.000 0.306 17 A C 1.223 178.774 177.584 -0.055 0.000 1.054 17 A CA -0.145 51.763 52.037 -0.214 0.000 0.724 17 A CB 1.403 19.983 19.000 -0.700 0.000 1.267 17 A HN 1.419 nan 8.150 nan 0.000 0.418 18 S N 1.622 117.374 115.700 0.088 0.000 2.389 18 S HA -0.334 4.120 4.470 -0.026 0.000 0.229 18 S C 1.701 176.402 174.600 0.169 0.000 1.048 18 S CA 2.276 60.616 58.200 0.233 0.000 1.117 18 S CB -1.015 62.406 63.200 0.369 0.000 1.020 18 S HN 1.037 nan 8.310 nan 0.000 0.430 19 Y N 2.796 123.141 120.300 0.075 0.000 2.333 19 Y HA -0.051 4.483 4.550 -0.026 0.000 0.290 19 Y C 2.665 178.492 175.900 -0.123 0.000 1.144 19 Y CA 1.720 59.839 58.100 0.033 0.000 1.228 19 Y CB -0.446 38.103 38.460 0.149 0.000 0.985 19 Y HN 0.419 nan 8.280 nan 0.000 0.542 20 Q N -0.437 119.237 119.800 -0.209 0.000 2.297 20 Q HA -0.055 4.269 4.340 -0.026 0.000 0.204 20 Q C 1.906 177.819 176.000 -0.144 0.000 0.962 20 Q CA 1.739 57.362 55.803 -0.300 0.000 0.879 20 Q CB 0.029 28.508 28.738 -0.432 0.000 0.947 20 Q HN 0.768 nan 8.270 nan 0.000 0.462 21 I N -4.098 116.409 120.570 -0.104 0.000 4.124 21 I HA 0.144 4.298 4.170 -0.026 0.000 0.311 21 I C 1.556 177.708 176.117 0.057 0.000 1.259 21 I CA 0.063 61.350 61.300 -0.022 0.000 1.315 21 I CB 0.221 38.170 38.000 -0.084 0.000 1.223 21 I HN -0.138 nan 8.210 nan 0.000 0.441 22 E N 2.348 122.578 120.200 0.049 0.000 2.076 22 E HA 0.190 4.525 4.350 -0.026 0.000 0.190 22 E C 1.414 178.047 176.600 0.056 0.000 0.979 22 E CA 0.776 57.270 56.400 0.156 0.000 0.807 22 E CB -0.178 29.621 29.700 0.166 0.000 0.761 22 E HN 0.631 nan 8.360 nan 0.000 0.454 23 G N 0.861 109.603 108.800 -0.097 0.000 2.692 23 G HA2 -0.347 3.597 3.960 -0.026 0.000 0.248 23 G HA3 -0.347 3.597 3.960 -0.026 0.000 0.248 23 G C 0.145 174.943 174.900 -0.171 0.000 1.340 23 G CA -0.112 44.910 45.100 -0.130 0.000 0.896 23 G HN 0.283 nan 8.290 nan 0.000 0.570 24 S N -0.281 115.321 115.700 -0.164 0.000 3.559 24 S HA -0.169 4.286 4.470 -0.026 0.000 0.369 24 S C -0.374 174.012 174.600 -0.356 0.000 0.987 24 S CA 1.404 59.432 58.200 -0.286 0.000 1.187 24 S CB -0.815 62.116 63.200 -0.448 0.000 0.914 24 S HN 0.985 nan 8.310 nan 0.000 0.480 25 P HA -0.050 nan 4.420 nan 0.000 0.218 25 P C 0.912 178.115 177.300 -0.161 0.000 1.149 25 P CA 1.010 64.060 63.100 -0.083 0.000 0.817 25 P CB 0.044 31.818 31.700 0.123 0.000 0.785 26 L N -1.730 119.377 121.223 -0.192 0.000 2.769 26 L HA 0.343 4.667 4.340 -0.026 0.000 0.240 26 L C 1.105 177.877 176.870 -0.163 0.000 1.163 26 L CA -0.613 54.115 54.840 -0.185 0.000 0.962 26 L CB -0.130 41.811 42.059 -0.197 0.000 1.258 26 L HN -0.156 nan 8.230 nan 0.000 0.513 27 A N -0.279 122.398 122.820 -0.239 0.000 2.386 27 A HA 0.203 4.507 4.320 -0.026 0.000 0.248 27 A C 0.517 178.030 177.584 -0.118 0.000 1.082 27 A CA -0.139 51.782 52.037 -0.193 0.000 0.789 27 A CB 0.109 18.923 19.000 -0.310 0.000 1.025 27 A HN 0.492 nan 8.150 nan 0.000 0.490 28 D N 0.196 120.588 120.400 -0.014 0.000 2.772 28 D HA -0.197 4.427 4.640 -0.026 0.000 0.233 28 D C 0.961 177.279 176.300 0.031 0.000 1.143 28 D CA 2.260 56.286 54.000 0.042 0.000 0.700 28 D CB -1.475 39.400 40.800 0.123 0.000 1.076 28 D HN 1.941 nan 8.370 nan 0.000 0.430 29 G N -1.416 107.386 108.800 0.003 0.000 2.143 29 G HA2 -0.133 3.811 3.960 -0.026 0.000 0.249 29 G HA3 -0.133 3.811 3.960 -0.026 0.000 0.249 29 G C 0.509 175.413 174.900 0.008 0.000 0.981 29 G CA 0.690 45.796 45.100 0.009 0.000 0.665 29 G HN 1.195 nan 8.290 nan 0.000 0.528 30 A N 0.174 122.986 122.820 -0.012 0.000 2.462 30 A HA 0.681 4.985 4.320 -0.026 0.000 0.243 30 A C 1.192 178.760 177.584 -0.027 0.000 1.076 30 A CA 0.931 52.967 52.037 -0.002 0.000 0.773 30 A CB 0.461 19.443 19.000 -0.030 0.000 1.010 30 A HN 1.764 nan 8.150 nan 0.000 0.493 31 G N 0.968 109.766 108.800 -0.003 0.000 2.507 31 G HA2 0.489 4.433 3.960 -0.026 0.000 0.271 31 G HA3 0.489 4.433 3.960 -0.026 0.000 0.271 31 G C 0.189 175.063 174.900 -0.043 0.000 1.189 31 G CA -0.837 44.247 45.100 -0.026 0.000 0.859 31 G HN 0.750 nan 8.290 nan 0.000 0.542 32 M N 0.958 120.513 119.600 -0.075 0.000 2.248 32 M HA 0.214 4.678 4.480 -0.026 0.000 0.337 32 M C 0.931 177.264 176.300 0.055 0.000 1.121 32 M CA 0.015 55.251 55.300 -0.106 0.000 1.155 32 M CB 0.995 33.482 32.600 -0.188 0.000 1.514 32 M HN 0.634 nan 8.290 nan 0.000 0.452 33 S N 1.991 117.762 115.700 0.118 0.000 2.718 33 S HA 0.483 4.937 4.470 -0.026 0.000 0.300 33 S C 0.873 175.606 174.600 0.221 0.000 1.117 33 S CA -1.024 57.285 58.200 0.182 0.000 1.002 33 S CB 0.827 64.160 63.200 0.221 0.000 1.092 33 S HN 0.799 nan 8.310 nan 0.000 0.542 34 I N -2.934 117.767 120.570 0.218 0.000 2.614 34 I HA 0.072 4.226 4.170 -0.026 0.000 0.258 34 I C 1.498 177.621 176.117 0.009 0.000 1.189 34 I CA 0.826 62.222 61.300 0.160 0.000 1.462 34 I CB -0.359 37.677 38.000 0.059 0.000 1.092 34 I HN 0.626 nan 8.210 nan 0.000 0.442 35 W N 0.915 122.206 121.300 -0.014 0.000 2.576 35 W HA -0.017 4.628 4.660 -0.025 0.000 0.270 35 W C 2.642 179.095 176.519 -0.109 0.000 1.255 35 W CA 1.284 58.532 57.345 -0.160 0.000 1.314 35 W CB -0.284 28.840 29.460 -0.560 0.000 1.101 35 W HN 0.267 nan 8.180 nan 0.000 0.595 36 H N -0.042 119.073 119.070 0.075 0.000 2.293 36 H HA -0.194 4.346 4.556 -0.026 0.000 0.300 36 H C 2.400 177.869 175.328 0.234 0.000 1.082 36 H CA 3.147 59.356 56.048 0.269 0.000 1.308 36 H CB -0.295 29.573 29.762 0.177 0.000 1.375 36 H HN -0.011 nan 8.280 nan 0.000 0.495 37 T N -2.058 112.568 114.554 0.121 0.000 2.812 37 T HA -0.182 4.153 4.350 -0.026 0.000 0.264 37 T C 2.001 176.724 174.700 0.038 0.000 1.042 37 T CA 1.103 63.183 62.100 -0.033 0.000 1.140 37 T CB -0.898 67.814 68.868 -0.259 0.000 0.870 37 T HN 0.310 nan 8.240 nan 0.000 0.445 38 F N 3.363 123.254 119.950 -0.098 0.000 2.095 38 F HA -0.116 4.396 4.527 -0.026 0.000 0.298 38 F C 2.695 178.460 175.800 -0.057 0.000 1.104 38 F CA 1.805 59.707 58.000 -0.163 0.000 1.232 38 F CB -0.489 38.234 39.000 -0.463 0.000 0.987 38 F HN 0.341 nan 8.300 nan 0.000 0.475 39 S N -1.712 114.059 115.700 0.118 0.000 2.461 39 S HA -0.133 4.321 4.470 -0.026 0.000 0.228 39 S C 1.664 176.170 174.600 -0.157 0.000 1.005 39 S CA 0.799 59.042 58.200 0.072 0.000 0.942 39 S CB -0.925 62.471 63.200 0.327 0.000 0.776 39 S HN 0.542 nan 8.310 nan 0.000 0.514 40 H N 1.319 120.305 119.070 -0.140 0.000 2.543 40 H HA 0.218 4.758 4.556 -0.026 0.000 0.269 40 H C -0.232 175.004 175.328 -0.152 0.000 1.005 40 H CA 0.483 56.424 56.048 -0.178 0.000 1.146 40 H CB 0.009 29.594 29.762 -0.294 0.000 1.353 40 H HN 0.363 nan 8.280 nan 0.000 0.595 41 T N 3.461 117.950 114.554 -0.109 0.000 2.744 41 T HA 0.208 4.542 4.350 -0.026 0.000 0.291 41 T C -2.312 172.293 174.700 -0.159 0.000 0.957 41 T CA -1.405 60.612 62.100 -0.138 0.000 1.002 41 T CB 1.696 70.443 68.868 -0.202 0.000 0.919 41 T HN 0.072 nan 8.240 nan 0.000 0.468 42 P HA 0.238 nan 4.420 nan 0.000 0.265 42 P C 1.066 178.306 177.300 -0.100 0.000 1.193 42 P CA 0.804 63.854 63.100 -0.083 0.000 0.765 42 P CB 0.375 32.045 31.700 -0.050 0.000 0.823 43 G N 2.819 111.568 108.800 -0.085 0.000 2.195 43 G HA2 -0.267 3.677 3.960 -0.026 0.000 0.246 43 G HA3 -0.267 3.677 3.960 -0.026 0.000 0.246 43 G C 1.176 176.014 174.900 -0.104 0.000 0.984 43 G CA 0.058 45.114 45.100 -0.073 0.000 0.633 43 G HN 0.474 nan 8.290 nan 0.000 0.525 44 N N -0.336 118.239 118.700 -0.208 0.000 2.368 44 N HA 0.210 4.934 4.740 -0.026 0.000 0.176 44 N C 0.660 176.125 175.510 -0.075 0.000 1.021 44 N CA 1.340 54.189 53.050 -0.335 0.000 0.888 44 N CB 0.373 38.237 38.487 -1.038 0.000 0.995 44 N HN 0.417 nan 8.380 nan 0.000 0.437 45 V N 1.456 121.372 119.914 0.005 0.000 2.604 45 V HA 0.229 4.334 4.120 -0.026 0.000 0.305 45 V C 0.171 176.321 176.094 0.094 0.000 1.043 45 V CA -1.189 61.203 62.300 0.153 0.000 0.888 45 V CB 2.520 34.524 31.823 0.301 0.000 0.995 45 V HN -0.039 nan 8.190 nan 0.000 0.429 46 K N 3.581 124.034 120.400 0.089 0.000 2.524 46 K HA 0.007 4.312 4.320 -0.026 0.000 0.279 46 K C 0.681 177.316 176.600 0.058 0.000 0.993 46 K CA 0.492 56.813 56.287 0.057 0.000 1.030 46 K CB -0.011 32.514 32.500 0.043 0.000 0.891 46 K HN 0.787 nan 8.250 nan 0.000 0.488 47 N N 0.964 119.690 118.700 0.044 0.000 2.815 47 N HA -0.206 4.518 4.740 -0.026 0.000 0.247 47 N C 0.568 176.101 175.510 0.039 0.000 1.030 47 N CA 1.343 54.418 53.050 0.043 0.000 0.881 47 N CB -1.439 37.082 38.487 0.056 0.000 1.134 47 N HN 1.028 nan 8.380 nan 0.000 0.582 48 G N 0.045 108.866 108.800 0.034 0.000 2.249 48 G HA2 -0.313 3.631 3.960 -0.026 0.000 0.273 48 G HA3 -0.313 3.631 3.960 -0.026 0.000 0.273 48 G C -0.247 174.668 174.900 0.024 0.000 1.036 48 G CA 0.631 45.737 45.100 0.011 0.000 0.824 48 G HN 0.543 nan 8.290 nan 0.000 0.504 49 D N 0.224 120.686 120.400 0.103 0.000 2.357 49 D HA 0.563 5.187 4.640 -0.026 0.000 0.242 49 D C 1.132 177.493 176.300 0.102 0.000 1.153 49 D CA 1.140 55.236 54.000 0.161 0.000 0.918 49 D CB 1.252 42.217 40.800 0.275 0.000 1.181 49 D HN 0.614 nan 8.370 nan 0.000 0.435 50 T N -3.570 110.935 114.554 -0.081 0.000 2.778 50 T HA 0.591 4.925 4.350 -0.026 0.000 0.293 50 T C 0.632 174.950 174.700 -0.636 0.000 1.144 50 T CA -0.896 60.984 62.100 -0.366 0.000 1.010 50 T CB 1.415 70.026 68.868 -0.428 0.000 1.325 50 T HN 0.203 nan 8.240 nan 0.000 0.515 51 G N -0.179 108.166 108.800 -0.758 0.000 3.518 51 G HA2 0.234 4.179 3.960 -0.026 0.000 0.273 51 G HA3 0.234 4.179 3.960 -0.026 0.000 0.273 51 G C 0.403 175.037 174.900 -0.445 0.000 1.199 51 G CA -0.242 44.297 45.100 -0.935 0.000 0.899 51 G HN 0.715 nan 8.290 nan 0.000 0.533 52 D N 0.162 120.466 120.400 -0.160 0.000 2.149 52 D HA -0.102 4.523 4.640 -0.026 0.000 0.198 52 D C 2.317 178.574 176.300 -0.072 0.000 0.990 52 D CA 0.955 54.945 54.000 -0.017 0.000 0.839 52 D CB 0.407 41.244 40.800 0.062 0.000 0.948 52 D HN 0.292 nan 8.370 nan 0.000 0.460 53 V N -0.723 119.129 119.914 -0.103 0.000 2.948 53 V HA 0.365 4.469 4.120 -0.026 0.000 0.234 53 V C 1.348 177.385 176.094 -0.094 0.000 1.205 53 V CA 0.649 62.896 62.300 -0.089 0.000 1.234 53 V CB -0.096 31.670 31.823 -0.095 0.000 1.020 53 V HN 0.293 nan 8.190 nan 0.000 0.491 54 A N 0.145 122.886 122.820 -0.133 0.000 5.218 54 A HA -0.385 3.919 4.320 -0.026 0.000 0.318 54 A C 1.408 178.987 177.584 -0.007 0.000 1.887 54 A CA 1.994 54.007 52.037 -0.041 0.000 0.712 54 A CB -2.041 16.952 19.000 -0.011 0.000 1.343 54 A HN 0.705 nan 8.150 nan 0.000 0.377 55 C N -0.135 119.225 119.300 0.100 0.000 2.855 55 C HA 0.488 4.932 4.460 -0.026 0.000 0.279 55 C C 0.950 176.012 174.990 0.120 0.000 1.270 55 C CA 0.889 59.990 59.018 0.138 0.000 1.702 55 C CB -0.811 27.017 27.740 0.147 0.000 1.949 55 C HN 1.049 nan 8.230 nan 0.000 0.618 56 D N 0.493 120.954 120.400 0.102 0.000 2.811 56 D HA -0.272 4.352 4.640 -0.026 0.000 0.231 56 D C 0.668 177.079 176.300 0.185 0.000 1.157 56 D CA 1.088 55.156 54.000 0.114 0.000 0.716 56 D CB -1.581 39.258 40.800 0.064 0.000 1.077 56 D HN 0.765 nan 8.370 nan 0.000 0.428 57 H N -1.582 117.579 119.070 0.151 0.000 2.489 57 H HA -0.119 4.421 4.556 -0.027 0.000 0.293 57 H C 1.730 177.296 175.328 0.397 0.000 1.066 57 H CA 1.827 58.017 56.048 0.236 0.000 1.305 57 H CB -0.133 29.764 29.762 0.226 0.000 1.386 57 H HN 0.433 nan 8.280 nan 0.000 0.551 58 Y N 0.684 121.117 120.300 0.222 0.000 2.256 58 Y HA -0.219 4.315 4.550 -0.026 0.000 0.288 58 Y C 1.608 177.638 175.900 0.216 0.000 1.155 58 Y CA 1.894 59.999 58.100 0.008 0.000 1.203 58 Y CB -0.067 38.246 38.460 -0.246 0.000 0.980 58 Y HN 0.372 nan 8.280 nan 0.000 0.530 59 N N -0.624 118.191 118.700 0.192 0.000 2.414 59 N HA 0.056 4.781 4.740 -0.026 0.000 0.177 59 N C 0.807 176.319 175.510 0.002 0.000 1.062 59 N CA 0.513 53.625 53.050 0.102 0.000 0.890 59 N CB 0.082 38.609 38.487 0.067 0.000 1.070 59 N HN 0.344 nan 8.380 nan 0.000 0.454 60 R N 1.043 121.524 120.500 -0.032 0.000 2.552 60 R HA 0.143 4.468 4.340 -0.026 0.000 0.314 60 R C 1.444 177.545 176.300 -0.332 0.000 1.041 60 R CA -0.335 55.647 56.100 -0.196 0.000 1.076 60 R CB -0.081 30.164 30.300 -0.092 0.000 1.290 60 R HN 0.336 nan 8.270 nan 0.000 0.563 61 W N 0.946 121.994 121.300 -0.420 0.000 2.338 61 W HA -0.219 4.425 4.660 -0.027 0.000 0.304 61 W C 1.594 177.902 176.519 -0.352 0.000 1.212 61 W CA 1.553 58.482 57.345 -0.693 0.000 1.264 61 W CB -1.041 28.003 29.460 -0.692 0.000 1.142 61 W HN 0.077 nan 8.180 nan 0.000 0.512 62 K N 1.725 121.517 120.400 -1.014 0.000 2.009 62 K HA -0.266 4.038 4.320 -0.026 0.000 0.210 62 K C 1.954 178.320 176.600 -0.391 0.000 1.049 62 K CA 2.184 57.993 56.287 -0.798 0.000 0.929 62 K CB -1.506 30.345 32.500 -1.082 0.000 0.714 62 K HN 0.504 nan 8.250 nan 0.000 0.440 63 E N 0.486 120.471 120.200 -0.358 0.000 2.070 63 E HA -0.264 4.070 4.350 -0.026 0.000 0.197 63 E C 1.600 178.110 176.600 -0.150 0.000 1.004 63 E CA 1.672 57.943 56.400 -0.214 0.000 0.805 63 E CB -0.203 29.387 29.700 -0.183 0.000 0.744 63 E HN 0.577 nan 8.360 nan 0.000 0.451 64 D N 0.412 120.734 120.400 -0.131 0.000 2.123 64 D HA -0.158 4.466 4.640 -0.026 0.000 0.196 64 D C 2.058 178.291 176.300 -0.111 0.000 0.992 64 D CA 1.107 55.069 54.000 -0.062 0.000 0.833 64 D CB -0.228 40.626 40.800 0.090 0.000 0.954 64 D HN 0.352 nan 8.370 nan 0.000 0.455 65 I N 0.841 121.339 120.570 -0.121 0.000 2.315 65 I HA -0.189 3.966 4.170 -0.026 0.000 0.248 65 I C 2.164 178.215 176.117 -0.110 0.000 1.117 65 I CA 0.915 62.131 61.300 -0.140 0.000 1.404 65 I CB -0.169 37.788 38.000 -0.070 0.000 1.071 65 I HN -0.047 nan 8.210 nan 0.000 0.419 66 E N 1.035 121.170 120.200 -0.109 0.000 2.110 66 E HA -0.192 4.142 4.350 -0.026 0.000 0.193 66 E C 2.266 178.824 176.600 -0.070 0.000 0.988 66 E CA 1.221 57.569 56.400 -0.087 0.000 0.804 66 E CB -0.086 29.554 29.700 -0.100 0.000 0.745 66 E HN 0.493 nan 8.360 nan 0.000 0.458 67 I N 0.952 121.476 120.570 -0.078 0.000 2.286 67 I HA -0.279 3.875 4.170 -0.026 0.000 0.248 67 I C 2.243 178.326 176.117 -0.057 0.000 1.115 67 I CA 1.026 62.288 61.300 -0.064 0.000 1.392 67 I CB -0.316 37.642 38.000 -0.070 0.000 1.065 67 I HN 0.124 nan 8.210 nan 0.000 0.418 68 I N 0.643 121.165 120.570 -0.079 0.000 2.179 68 I HA -0.290 3.865 4.170 -0.026 0.000 0.242 68 I C 2.650 178.750 176.117 -0.028 0.000 1.088 68 I CA 1.522 62.786 61.300 -0.060 0.000 1.357 68 I CB -0.495 37.431 38.000 -0.122 0.000 1.051 68 I HN 0.296 nan 8.210 nan 0.000 0.409 69 E N 1.596 121.775 120.200 -0.036 0.000 2.023 69 E HA -0.253 4.081 4.350 -0.026 0.000 0.196 69 E C 2.331 178.923 176.600 -0.013 0.000 1.003 69 E CA 2.077 58.465 56.400 -0.020 0.000 0.809 69 E CB 0.092 29.776 29.700 -0.026 0.000 0.755 69 E HN 0.166 nan 8.360 nan 0.000 0.449 70 K N -0.028 120.363 120.400 -0.015 0.000 2.281 70 K HA -0.048 4.257 4.320 -0.026 0.000 0.203 70 K C 1.994 178.599 176.600 0.009 0.000 1.046 70 K CA 1.149 57.436 56.287 -0.001 0.000 0.938 70 K CB -0.370 32.132 32.500 0.003 0.000 0.737 70 K HN 0.370 nan 8.250 nan 0.000 0.458 71 L N -1.020 120.204 121.223 0.002 0.000 2.529 71 L HA 0.205 4.529 4.340 -0.026 0.000 0.223 71 L C 1.868 178.725 176.870 -0.021 0.000 1.113 71 L CA 0.806 55.650 54.840 0.005 0.000 0.861 71 L CB -0.295 41.775 42.059 0.020 0.000 1.012 71 L HN 0.556 nan 8.230 nan 0.000 0.461 72 G N 0.253 109.042 108.800 -0.018 0.000 2.184 72 G HA2 -0.290 3.654 3.960 -0.026 0.000 0.264 72 G HA3 -0.290 3.654 3.960 -0.026 0.000 0.264 72 G C 0.490 175.374 174.900 -0.026 0.000 0.975 72 G CA 0.284 45.365 45.100 -0.031 0.000 0.642 72 G HN 0.126 nan 8.290 nan 0.000 0.536 73 V N 0.780 120.692 119.914 -0.003 0.000 2.681 73 V HA 0.327 4.431 4.120 -0.026 0.000 0.306 73 V C 1.898 178.031 176.094 0.064 0.000 1.077 73 V CA 2.299 64.628 62.300 0.048 0.000 1.224 73 V CB 0.680 32.584 31.823 0.136 0.000 0.879 73 V HN 0.847 nan 8.190 nan 0.000 0.494 74 K N 3.169 123.615 120.400 0.076 0.000 2.379 74 K HA 0.686 4.990 4.320 -0.026 0.000 0.194 74 K C 0.591 177.239 176.600 0.080 0.000 1.031 74 K CA 0.915 57.245 56.287 0.073 0.000 1.037 74 K CB 0.392 32.941 32.500 0.081 0.000 0.824 74 K HN 1.170 nan 8.250 nan 0.000 0.516 75 A N -0.326 122.535 122.820 0.068 0.000 2.515 75 A HA 0.669 4.973 4.320 -0.026 0.000 0.298 75 A C -1.917 175.867 177.584 0.334 0.000 1.059 75 A CA -0.617 51.495 52.037 0.125 0.000 0.698 75 A CB 1.111 20.003 19.000 -0.181 0.000 1.289 75 A HN 0.487 nan 8.150 nan 0.000 0.404 76 Y N 1.591 122.088 120.300 0.329 0.000 2.329 76 Y HA 0.569 5.103 4.550 -0.027 0.000 0.328 76 Y C -0.091 176.080 175.900 0.452 0.000 0.992 76 Y CA -0.964 57.360 58.100 0.374 0.000 1.151 76 Y CB 1.327 39.953 38.460 0.278 0.000 1.150 76 Y HN 0.762 nan 8.280 nan 0.000 0.450 77 R N 7.350 127.952 120.500 0.169 0.000 2.202 77 R HA 0.500 4.824 4.340 -0.026 0.000 0.334 77 R C -1.628 174.437 176.300 -0.392 0.000 1.036 77 R CA -0.285 55.691 56.100 -0.207 0.000 0.878 77 R CB 0.157 30.186 30.300 -0.451 0.000 1.067 77 R HN 0.566 nan 8.270 nan 0.000 0.457 78 F N 1.040 120.643 119.950 -0.579 0.000 2.613 78 F HA 0.625 5.136 4.527 -0.027 0.000 0.314 78 F C -0.900 174.778 175.800 -0.203 0.000 1.075 78 F CA -1.106 56.598 58.000 -0.492 0.000 0.945 78 F CB 1.430 40.008 39.000 -0.702 0.000 1.310 78 F HN 0.382 nan 8.300 nan 0.000 0.467 79 S N 1.812 117.519 115.700 0.012 0.000 2.638 79 S HA 0.796 5.250 4.470 -0.026 0.000 0.298 79 S C -0.856 173.796 174.600 0.088 0.000 1.111 79 S CA -0.743 57.451 58.200 -0.011 0.000 1.027 79 S CB 1.492 64.763 63.200 0.119 0.000 1.064 79 S HN 0.724 nan 8.310 nan 0.000 0.525 80 I N 1.757 122.315 120.570 -0.019 0.000 2.392 80 I HA 0.304 4.458 4.170 -0.026 0.000 0.295 80 I C 0.345 176.599 176.117 0.228 0.000 0.985 80 I CA -0.544 60.658 61.300 -0.163 0.000 1.221 80 I CB 1.977 39.797 38.000 -0.300 0.000 1.366 80 I HN 0.710 nan 8.210 nan 0.000 0.467 81 S N 6.134 122.053 115.700 0.365 0.000 2.423 81 S HA -0.005 4.450 4.470 -0.026 0.000 0.302 81 S C 0.877 175.754 174.600 0.461 0.000 1.143 81 S CA -0.370 58.103 58.200 0.455 0.000 1.080 81 S CB 0.020 63.507 63.200 0.478 0.000 1.081 81 S HN 0.679 nan 8.310 nan 0.000 0.522 82 W N 7.622 129.025 121.300 0.170 0.000 2.290 82 W HA -0.115 4.529 4.660 -0.026 0.000 0.323 82 W C -1.356 175.127 176.519 -0.059 0.000 1.260 82 W CA 1.609 58.833 57.345 -0.202 0.000 1.266 82 W CB -1.700 27.509 29.460 -0.417 0.000 1.149 82 W HN 0.596 nan 8.180 nan 0.000 0.482 83 P HA -0.089 nan 4.420 nan 0.000 0.233 83 P C 1.480 178.888 177.300 0.179 0.000 1.167 83 P CA 1.324 64.511 63.100 0.145 0.000 0.770 83 P CB -0.266 31.476 31.700 0.070 0.000 0.837 84 R N -0.513 120.145 120.500 0.263 0.000 2.092 84 R HA -0.015 4.310 4.340 -0.026 0.000 0.231 84 R C 2.082 178.570 176.300 0.314 0.000 1.119 84 R CA 1.010 57.278 56.100 0.280 0.000 0.970 84 R CB -0.359 30.183 30.300 0.403 0.000 0.864 84 R HN 0.210 nan 8.270 nan 0.000 0.440 85 I N 0.376 121.167 120.570 0.369 0.000 2.339 85 I HA -0.036 4.119 4.170 -0.026 0.000 0.245 85 I C 0.964 177.236 176.117 0.258 0.000 1.096 85 I CA 1.016 62.524 61.300 0.347 0.000 1.408 85 I CB -0.381 37.872 38.000 0.422 0.000 1.092 85 I HN 0.023 nan 8.210 nan 0.000 0.423 86 L N 1.814 123.201 121.223 0.273 0.000 2.384 86 L HA 0.271 4.596 4.340 -0.026 0.000 0.261 86 L C -1.736 175.202 176.870 0.113 0.000 1.024 86 L CA -1.236 53.726 54.840 0.202 0.000 0.899 86 L CB 1.661 43.889 42.059 0.282 0.000 1.243 86 L HN -0.120 nan 8.230 nan 0.000 0.449 87 P HA -0.143 nan 4.420 nan 0.000 0.219 87 P C 0.805 178.081 177.300 -0.039 0.000 1.146 87 P CA 1.109 64.222 63.100 0.022 0.000 0.808 87 P CB 0.362 32.076 31.700 0.022 0.000 0.779 88 E N -1.909 118.258 120.200 -0.055 0.000 2.476 88 E HA 0.186 4.520 4.350 -0.026 0.000 0.196 88 E C 1.617 178.086 176.600 -0.219 0.000 1.029 88 E CA 0.436 56.764 56.400 -0.121 0.000 0.896 88 E CB -0.167 29.477 29.700 -0.093 0.000 1.012 88 E HN 0.171 nan 8.360 nan 0.000 0.475 89 G N 1.451 110.124 108.800 -0.211 0.000 2.550 89 G HA2 -0.331 3.613 3.960 -0.026 0.000 0.233 89 G HA3 -0.331 3.613 3.960 -0.026 0.000 0.233 89 G C 0.782 175.696 174.900 0.023 0.000 1.170 89 G CA 0.966 45.874 45.100 -0.320 0.000 0.693 89 G HN 0.479 nan 8.290 nan 0.000 0.512 90 T N -3.093 111.422 114.554 -0.065 0.000 2.864 90 T HA 0.839 5.173 4.350 -0.026 0.000 0.289 90 T C 1.243 175.954 174.700 0.018 0.000 1.082 90 T CA 0.871 62.992 62.100 0.035 0.000 1.009 90 T CB 1.861 70.720 68.868 -0.014 0.000 1.234 90 T HN 2.350 nan 8.240 nan 0.000 0.526 91 G N 1.131 109.957 108.800 0.043 0.000 2.650 91 G HA2 -0.184 3.760 3.960 -0.026 0.000 0.264 91 G HA3 -0.184 3.760 3.960 -0.026 0.000 0.264 91 G C 0.052 174.974 174.900 0.037 0.000 1.263 91 G CA -0.158 44.959 45.100 0.027 0.000 0.960 91 G HN 0.979 nan 8.290 nan 0.000 0.548 92 R N -0.367 120.151 120.500 0.029 0.000 2.502 92 R HA 0.445 4.769 4.340 -0.026 0.000 0.292 92 R C 0.595 176.931 176.300 0.059 0.000 0.998 92 R CA 0.452 56.574 56.100 0.037 0.000 1.056 92 R CB 0.626 30.943 30.300 0.028 0.000 0.939 92 R HN 1.002 nan 8.270 nan 0.000 0.411 93 V N 3.499 123.449 119.914 0.060 0.000 2.465 93 V HA 0.222 4.326 4.120 -0.026 0.000 0.279 93 V C 0.485 176.632 176.094 0.089 0.000 1.045 93 V CA -0.759 61.590 62.300 0.081 0.000 0.938 93 V CB 1.574 33.434 31.823 0.061 0.000 0.986 93 V HN 0.788 nan 8.190 nan 0.000 0.467 94 N N 3.395 122.167 118.700 0.121 0.000 2.437 94 N HA 0.131 4.855 4.740 -0.026 0.000 0.243 94 N C 0.758 176.355 175.510 0.145 0.000 1.041 94 N CA -0.172 52.951 53.050 0.123 0.000 0.940 94 N CB 1.455 40.023 38.487 0.135 0.000 1.133 94 N HN 0.650 nan 8.380 nan 0.000 0.506 95 Q N 3.837 123.708 119.800 0.117 0.000 2.061 95 Q HA -0.127 4.197 4.340 -0.026 0.000 0.204 95 Q C 0.962 177.052 176.000 0.150 0.000 0.984 95 Q CA 1.827 57.704 55.803 0.123 0.000 0.846 95 Q CB 0.119 28.911 28.738 0.091 0.000 0.902 95 Q HN 0.538 nan 8.270 nan 0.000 0.421 96 K N -0.787 119.695 120.400 0.137 0.000 2.152 96 K HA -0.094 4.210 4.320 -0.026 0.000 0.206 96 K C 1.991 178.714 176.600 0.206 0.000 1.048 96 K CA 1.200 57.576 56.287 0.148 0.000 0.933 96 K CB -0.599 31.977 32.500 0.127 0.000 0.721 96 K HN 0.420 nan 8.250 nan 0.000 0.447 97 G N 1.820 110.764 108.800 0.240 0.000 2.421 97 G HA2 -0.205 3.740 3.960 -0.026 0.000 0.216 97 G HA3 -0.205 3.740 3.960 -0.026 0.000 0.216 97 G C 1.673 176.853 174.900 0.467 0.000 1.171 97 G CA 0.397 45.706 45.100 0.348 0.000 0.775 97 G HN 0.117 nan 8.290 nan 0.000 0.543 98 L N 0.576 122.048 121.223 0.415 0.000 2.042 98 L HA -0.101 4.223 4.340 -0.026 0.000 0.210 98 L C 2.607 179.710 176.870 0.389 0.000 1.076 98 L CA 1.317 56.468 54.840 0.518 0.000 0.749 98 L CB -0.460 41.806 42.059 0.346 0.000 0.893 98 L HN 0.105 nan 8.230 nan 0.000 0.432 99 D N -0.166 120.375 120.400 0.235 0.000 2.116 99 D HA -0.251 4.373 4.640 -0.026 0.000 0.193 99 D C 1.892 178.190 176.300 -0.003 0.000 0.998 99 D CA 1.342 55.410 54.000 0.113 0.000 0.836 99 D CB -0.363 40.490 40.800 0.089 0.000 0.951 99 D HN 0.229 nan 8.370 nan 0.000 0.449 100 F N 0.400 120.253 119.950 -0.163 0.000 2.126 100 F HA -0.259 4.252 4.527 -0.026 0.000 0.299 100 F C 1.945 177.390 175.800 -0.592 0.000 1.096 100 F CA 1.361 59.081 58.000 -0.467 0.000 1.255 100 F CB -0.421 38.297 39.000 -0.471 0.000 0.997 100 F HN -0.042 nan 8.300 nan 0.000 0.479 101 Y N -0.035 120.110 120.300 -0.258 0.000 2.365 101 Y HA -0.070 4.464 4.550 -0.027 0.000 0.293 101 Y C 2.423 177.991 175.900 -0.553 0.000 1.119 101 Y CA 1.077 58.890 58.100 -0.478 0.000 1.203 101 Y CB -1.046 37.234 38.460 -0.301 0.000 1.026 101 Y HN 0.041 nan 8.280 nan 0.000 0.549 102 N N 0.387 118.946 118.700 -0.236 0.000 2.120 102 N HA -0.145 4.579 4.740 -0.026 0.000 0.188 102 N C 1.884 177.269 175.510 -0.208 0.000 1.024 102 N CA 1.127 54.090 53.050 -0.146 0.000 0.852 102 N CB -0.295 38.236 38.487 0.074 0.000 1.003 102 N HN 0.333 nan 8.380 nan 0.000 0.424 103 R N 0.614 120.916 120.500 -0.331 0.000 2.096 103 R HA -0.061 4.263 4.340 -0.026 0.000 0.240 103 R C 2.306 178.310 176.300 -0.494 0.000 1.139 103 R CA 1.074 56.920 56.100 -0.424 0.000 0.952 103 R CB -0.385 29.484 30.300 -0.719 0.000 0.854 103 R HN 0.271 nan 8.270 nan 0.000 0.436 104 I N 0.399 120.526 120.570 -0.738 0.000 2.226 104 I HA -0.287 3.867 4.170 -0.026 0.000 0.245 104 I C 2.262 178.215 176.117 -0.273 0.000 1.100 104 I CA 1.340 62.302 61.300 -0.564 0.000 1.374 104 I CB -0.204 37.323 38.000 -0.788 0.000 1.057 104 I HN 0.170 nan 8.210 nan 0.000 0.413 105 I N 0.503 120.938 120.570 -0.225 0.000 2.252 105 I HA -0.282 3.873 4.170 -0.026 0.000 0.245 105 I C 2.037 178.144 176.117 -0.017 0.000 1.102 105 I CA 1.284 62.543 61.300 -0.068 0.000 1.385 105 I CB -0.379 37.578 38.000 -0.072 0.000 1.064 105 I HN 0.218 nan 8.210 nan 0.000 0.414 106 D N 0.361 120.741 120.400 -0.034 0.000 2.097 106 D HA -0.131 4.494 4.640 -0.026 0.000 0.197 106 D C 2.224 178.545 176.300 0.035 0.000 0.984 106 D CA 1.590 55.597 54.000 0.013 0.000 0.826 106 D CB -0.537 40.271 40.800 0.014 0.000 0.973 106 D HN 0.220 nan 8.370 nan 0.000 0.460 107 T N 1.942 116.524 114.554 0.047 0.000 2.699 107 T HA -0.140 4.195 4.350 -0.026 0.000 0.268 107 T C 1.958 176.692 174.700 0.057 0.000 1.036 107 T CA 0.580 62.728 62.100 0.080 0.000 1.147 107 T CB -0.192 68.785 68.868 0.181 0.000 0.862 107 T HN 0.068 nan 8.240 nan 0.000 0.446 108 L N 0.354 121.609 121.223 0.053 0.000 2.046 108 L HA -0.052 4.272 4.340 -0.026 0.000 0.208 108 L C 2.431 179.349 176.870 0.079 0.000 1.077 108 L CA 1.437 56.323 54.840 0.077 0.000 0.747 108 L CB -1.255 40.878 42.059 0.123 0.000 0.896 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 L N 0.129 121.394 121.223 0.071 0.000 2.027 109 L HA -0.189 4.135 4.340 -0.026 0.000 0.206 109 L C 2.640 179.544 176.870 0.056 0.000 1.074 109 L CA 1.772 56.653 54.840 0.069 0.000 0.745 109 L CB -1.376 40.722 42.059 0.065 0.000 0.898 109 L HN 0.478 nan 8.230 nan 0.000 0.433 110 E N -0.140 120.089 120.200 0.048 0.000 2.268 110 E HA -0.199 4.135 4.350 -0.026 0.000 0.195 110 E C 1.382 178.002 176.600 0.033 0.000 0.995 110 E CA 0.923 57.347 56.400 0.039 0.000 0.836 110 E CB -0.204 29.517 29.700 0.035 0.000 0.763 110 E HN 0.404 nan 8.360 nan 0.000 0.491 111 K N 0.384 120.805 120.400 0.034 0.000 2.476 111 K HA 0.118 4.422 4.320 -0.026 0.000 0.196 111 K C 0.718 177.340 176.600 0.037 0.000 1.025 111 K CA 0.369 56.672 56.287 0.027 0.000 1.138 111 K CB 0.425 32.935 32.500 0.017 0.000 0.860 111 K HN 0.329 nan 8.250 nan 0.000 0.515 112 G N 2.310 111.139 108.800 0.047 0.000 2.249 112 G HA2 -0.267 3.678 3.960 -0.026 0.000 0.273 112 G HA3 -0.267 3.678 3.960 -0.026 0.000 0.273 112 G C -0.031 174.913 174.900 0.072 0.000 1.036 112 G CA 0.118 45.252 45.100 0.057 0.000 0.824 112 G HN 0.310 nan 8.290 nan 0.000 0.504 113 I N 0.891 121.513 120.570 0.087 0.000 2.336 113 I HA 0.318 4.472 4.170 -0.026 0.000 0.292 113 I C 0.640 176.855 176.117 0.163 0.000 0.991 113 I CA -0.687 60.685 61.300 0.120 0.000 1.227 113 I CB 1.699 39.771 38.000 0.121 0.000 1.366 113 I HN -0.024 nan 8.210 nan 0.000 0.466 114 T N 7.900 122.566 114.554 0.186 0.000 2.779 114 T HA 0.212 4.547 4.350 -0.026 0.000 0.296 114 T C -2.357 172.539 174.700 0.326 0.000 0.938 114 T CA -0.964 61.272 62.100 0.226 0.000 1.119 114 T CB 0.258 69.270 68.868 0.241 0.000 0.891 114 T HN 0.362 nan 8.240 nan 0.000 0.526 115 P HA 0.338 nan 4.420 nan 0.000 0.287 115 P C -0.987 176.380 177.300 0.112 0.000 1.294 115 P CA -0.573 62.688 63.100 0.269 0.000 0.776 115 P CB 0.302 32.134 31.700 0.220 0.000 0.889 116 F N 2.853 122.705 119.950 -0.163 0.000 2.361 116 F HA 0.217 4.729 4.527 -0.025 0.000 0.364 116 F C 0.411 175.820 175.800 -0.651 0.000 1.120 116 F CA -0.734 57.029 58.000 -0.394 0.000 1.102 116 F CB 1.305 40.043 39.000 -0.437 0.000 1.183 116 F HN 0.022 nan 8.300 nan 0.000 0.476 117 V N 3.749 123.224 119.914 -0.733 0.000 2.333 117 V HA 0.223 4.327 4.120 -0.026 0.000 0.274 117 V C 0.084 175.909 176.094 -0.448 0.000 1.028 117 V CA -0.633 61.120 62.300 -0.911 0.000 0.851 117 V CB 1.191 32.274 31.823 -1.233 0.000 1.000 117 V HN 0.690 nan 8.190 nan 0.000 0.456 118 T N 7.045 121.403 114.554 -0.327 0.000 2.738 118 T HA 0.307 4.642 4.350 -0.026 0.000 0.293 118 T C 1.481 176.202 174.700 0.034 0.000 0.913 118 T CA -0.014 62.041 62.100 -0.074 0.000 1.103 118 T CB 0.616 69.487 68.868 0.004 0.000 0.880 118 T HN 0.415 nan 8.240 nan 0.000 0.526 119 I N 1.851 122.517 120.570 0.162 0.000 2.179 119 I HA -0.093 4.061 4.170 -0.026 0.000 0.242 119 I C 0.531 176.945 176.117 0.495 0.000 1.088 119 I CA 1.282 62.712 61.300 0.217 0.000 1.357 119 I CB 0.052 38.109 38.000 0.095 0.000 1.051 119 I HN 0.561 nan 8.210 nan 0.000 0.409 120 Y N -0.026 120.530 120.300 0.427 0.000 2.332 120 Y HA 0.340 4.874 4.550 -0.026 0.000 0.326 120 Y C -0.279 175.854 175.900 0.389 0.000 0.978 120 Y CA -0.925 57.506 58.100 0.553 0.000 1.205 120 Y CB 0.638 39.534 38.460 0.728 0.000 1.131 120 Y HN 0.031 nan 8.280 nan 0.000 0.462 121 H N 6.261 125.226 119.070 -0.174 0.000 2.591 121 H HA 0.206 4.746 4.556 -0.027 0.000 0.241 121 H C -0.835 174.270 175.328 -0.372 0.000 1.292 121 H CA -0.099 55.748 56.048 -0.335 0.000 1.022 121 H CB 0.072 29.696 29.762 -0.229 0.000 1.875 121 H HN 0.851 nan 8.280 nan 0.000 0.570 122 W N -0.229 120.555 121.300 -0.860 0.000 1.124 122 W HA -0.203 4.442 4.660 -0.026 0.000 0.238 122 W C -0.386 176.155 176.519 0.037 0.000 0.984 122 W CA 0.570 57.646 57.345 -0.448 0.000 0.381 122 W CB -2.067 27.225 29.460 -0.281 0.000 1.990 122 W HN 0.547 nan 8.180 nan 0.000 1.123 123 D N 1.392 121.945 120.400 0.256 0.000 2.741 123 D HA 0.404 5.028 4.640 -0.026 0.000 0.233 123 D C 0.280 176.849 176.300 0.449 0.000 1.160 123 D CA -0.309 53.943 54.000 0.420 0.000 1.003 123 D CB -0.283 40.758 40.800 0.402 0.000 1.064 123 D HN 0.089 nan 8.370 nan 0.000 0.503 124 L N 1.249 122.796 121.223 0.540 0.000 2.485 124 L HA 0.237 4.561 4.340 -0.026 0.000 0.275 124 L C -2.328 174.550 176.870 0.013 0.000 1.207 124 L CA -1.237 53.810 54.840 0.345 0.000 0.855 124 L CB 0.288 42.507 42.059 0.267 0.000 1.114 124 L HN 0.014 nan 8.230 nan 0.000 0.485 125 P HA -0.056 nan 4.420 nan 0.000 0.264 125 P C 0.141 177.329 177.300 -0.187 0.000 1.193 125 P CA 0.229 63.156 63.100 -0.288 0.000 0.763 125 P CB 0.235 31.577 31.700 -0.597 0.000 0.810 126 F N 4.917 124.767 119.950 -0.166 0.000 2.120 126 F HA -0.283 4.228 4.527 -0.026 0.000 0.300 126 F C 2.144 177.832 175.800 -0.186 0.000 1.095 126 F CA 2.157 60.078 58.000 -0.132 0.000 1.249 126 F CB -0.797 38.162 39.000 -0.070 0.000 0.995 126 F HN 0.373 nan 8.300 nan 0.000 0.480 127 A N 0.318 123.001 122.820 -0.228 0.000 1.948 127 A HA -0.201 4.103 4.320 -0.026 0.000 0.220 127 A C 2.311 179.597 177.584 -0.496 0.000 1.177 127 A CA 2.062 53.895 52.037 -0.339 0.000 0.636 127 A CB -1.138 17.704 19.000 -0.264 0.000 0.815 127 A HN 0.514 nan 8.150 nan 0.000 0.449 128 L N -1.650 119.224 121.223 -0.582 0.000 2.179 128 L HA -0.122 4.202 4.340 -0.026 0.000 0.208 128 L C 2.728 179.322 176.870 -0.462 0.000 1.096 128 L CA 1.274 55.685 54.840 -0.714 0.000 0.779 128 L CB -0.427 41.122 42.059 -0.850 0.000 0.922 128 L HN 0.425 nan 8.230 nan 0.000 0.443 129 Q N 0.891 120.436 119.800 -0.424 0.000 2.170 129 Q HA -0.153 4.171 4.340 -0.026 0.000 0.203 129 Q C 2.104 177.887 176.000 -0.361 0.000 0.976 129 Q CA 1.553 57.159 55.803 -0.328 0.000 0.858 129 Q CB -0.290 28.260 28.738 -0.313 0.000 0.907 129 Q HN 0.467 nan 8.270 nan 0.000 0.433 130 L N -0.158 120.754 121.223 -0.518 0.000 2.265 130 L HA -0.122 4.202 4.340 -0.026 0.000 0.215 130 L C 1.488 178.223 176.870 -0.224 0.000 1.117 130 L CA 1.143 55.742 54.840 -0.402 0.000 0.782 130 L CB -0.184 41.614 42.059 -0.435 0.000 0.914 130 L HN 0.126 nan 8.230 nan 0.000 0.441 131 K N -0.367 119.909 120.400 -0.207 0.000 2.446 131 K HA 0.228 4.533 4.320 -0.026 0.000 0.203 131 K C 1.080 177.728 176.600 0.080 0.000 1.027 131 K CA 0.525 56.784 56.287 -0.047 0.000 1.166 131 K CB 0.736 33.199 32.500 -0.062 0.000 0.869 131 K HN 0.319 nan 8.250 nan 0.000 0.504 132 G N 0.708 109.508 108.800 0.001 0.000 2.213 132 G HA2 -0.268 3.676 3.960 -0.026 0.000 0.226 132 G HA3 -0.268 3.676 3.960 -0.026 0.000 0.226 132 G C 0.680 175.605 174.900 0.041 0.000 0.992 132 G CA -0.011 45.108 45.100 0.032 0.000 0.632 132 G HN 0.589 nan 8.290 nan 0.000 0.511 133 G N -0.244 108.576 108.800 0.033 0.000 2.634 133 G HA2 -0.350 3.594 3.960 -0.026 0.000 0.309 133 G HA3 -0.350 3.594 3.960 -0.026 0.000 0.309 133 G C 0.927 175.728 174.900 -0.165 0.000 1.265 133 G CA 1.213 46.256 45.100 -0.096 0.000 0.998 133 G HN 1.109 nan 8.290 nan 0.000 0.551 134 W N 1.228 122.547 121.300 0.032 0.000 2.611 134 W HA 0.316 4.961 4.660 -0.026 0.000 0.251 134 W C 2.873 179.298 176.519 -0.156 0.000 1.265 134 W CA 1.218 58.502 57.345 -0.101 0.000 1.295 134 W CB -0.245 29.103 29.460 -0.186 0.000 1.129 134 W HN 0.721 nan 8.180 nan 0.000 0.630 135 A N -0.134 122.701 122.820 0.026 0.000 2.119 135 A HA -0.068 4.236 4.320 -0.026 0.000 0.216 135 A C 1.035 178.612 177.584 -0.013 0.000 1.152 135 A CA 0.547 52.580 52.037 -0.007 0.000 0.708 135 A CB -0.442 18.561 19.000 0.005 0.000 0.805 135 A HN 0.103 nan 8.150 nan 0.000 0.460 136 N N 0.127 118.794 118.700 -0.056 0.000 2.422 136 N HA 0.193 4.917 4.740 -0.026 0.000 0.266 136 N C 0.719 176.088 175.510 -0.235 0.000 1.007 136 N CA -0.333 52.641 53.050 -0.126 0.000 0.941 136 N CB 0.707 39.125 38.487 -0.115 0.000 1.115 136 N HN 0.236 nan 8.380 nan 0.000 0.492 137 R N 1.908 122.312 120.500 -0.159 0.000 2.159 137 R HA -0.142 4.182 4.340 -0.026 0.000 0.237 137 R C 1.115 177.230 176.300 -0.309 0.000 1.131 137 R CA 1.119 57.130 56.100 -0.148 0.000 0.982 137 R CB 0.097 30.357 30.300 -0.067 0.000 0.868 137 R HN 0.706 nan 8.270 nan 0.000 0.453 138 E N 0.880 120.782 120.200 -0.497 0.000 2.333 138 E HA -0.179 4.155 4.350 -0.026 0.000 0.198 138 E C 1.714 177.489 176.600 -1.376 0.000 1.007 138 E CA 0.447 56.372 56.400 -0.792 0.000 0.845 138 E CB -0.062 29.199 29.700 -0.731 0.000 0.766 138 E HN 0.331 nan 8.360 nan 0.000 0.507 139 I N 0.017 119.838 120.570 -1.250 0.000 2.567 139 I HA -0.220 3.934 4.170 -0.026 0.000 0.257 139 I C 2.018 177.979 176.117 -0.260 0.000 1.184 139 I CA 0.943 61.734 61.300 -0.848 0.000 1.451 139 I CB -0.006 37.667 38.000 -0.544 0.000 1.089 139 I HN 0.153 nan 8.210 nan 0.000 0.441 140 A N -0.275 122.419 122.820 -0.210 0.000 1.969 140 A HA -0.227 4.078 4.320 -0.026 0.000 0.218 140 A C 2.117 179.719 177.584 0.030 0.000 1.169 140 A CA 1.820 53.856 52.037 -0.002 0.000 0.635 140 A CB -0.600 18.390 19.000 -0.018 0.000 0.810 140 A HN 0.466 nan 8.150 nan 0.000 0.445 141 D N -1.033 119.306 120.400 -0.102 0.000 2.084 141 D HA -0.157 4.467 4.640 -0.026 0.000 0.196 141 D C 1.782 178.192 176.300 0.184 0.000 0.985 141 D CA 1.297 55.291 54.000 -0.010 0.000 0.826 141 D CB -0.185 40.550 40.800 -0.108 0.000 0.978 141 D HN 0.617 nan 8.370 nan 0.000 0.456 142 W N 0.604 121.995 121.300 0.151 0.000 2.338 142 W HA -0.165 4.479 4.660 -0.027 0.000 0.304 142 W C 2.274 178.996 176.519 0.339 0.000 1.212 142 W CA 0.063 57.558 57.345 0.251 0.000 1.264 142 W CB -1.639 27.975 29.460 0.256 0.000 1.142 142 W HN 0.014 nan 8.180 nan 0.000 0.512 143 F N 0.959 121.121 119.950 0.355 0.000 2.206 143 F HA 0.015 4.526 4.527 -0.027 0.000 0.298 143 F C 2.344 178.130 175.800 -0.024 0.000 1.090 143 F CA 1.842 59.910 58.000 0.113 0.000 1.323 143 F CB -0.646 38.452 39.000 0.163 0.000 1.028 143 F HN -0.163 nan 8.300 nan 0.000 0.492 144 A N -0.139 122.709 122.820 0.046 0.000 1.873 144 A HA -0.214 4.090 4.320 -0.026 0.000 0.215 144 A C 2.240 179.737 177.584 -0.146 0.000 1.186 144 A CA 1.658 53.647 52.037 -0.080 0.000 0.616 144 A CB -0.998 18.014 19.000 0.019 0.000 0.823 144 A HN 0.519 nan 8.150 nan 0.000 0.442 145 E N -1.419 118.767 120.200 -0.023 0.000 2.085 145 E HA -0.266 4.068 4.350 -0.026 0.000 0.194 145 E C 1.875 178.416 176.600 -0.098 0.000 0.994 145 E CA 1.701 58.093 56.400 -0.014 0.000 0.801 145 E CB -0.374 29.391 29.700 0.109 0.000 0.743 145 E HN 0.694 nan 8.360 nan 0.000 0.453 146 Y N 1.274 121.382 120.300 -0.321 0.000 2.163 146 Y HA -0.140 4.394 4.550 -0.026 0.000 0.288 146 Y C 2.433 177.901 175.900 -0.720 0.000 1.136 146 Y CA 1.847 59.610 58.100 -0.562 0.000 1.147 146 Y CB -0.710 37.091 38.460 -1.098 0.000 0.987 146 Y HN -0.022 nan 8.280 nan 0.000 0.509 147 S N 0.715 115.724 115.700 -1.151 0.000 2.359 147 S HA -0.252 4.202 4.470 -0.026 0.000 0.224 147 S C 2.130 175.864 174.600 -1.443 0.000 1.035 147 S CA 1.576 58.877 58.200 -1.499 0.000 1.018 147 S CB -0.490 61.967 63.200 -1.238 0.000 0.876 147 S HN 0.526 nan 8.310 nan 0.000 0.448 148 R N 0.781 120.838 120.500 -0.738 0.000 2.139 148 R HA -0.110 4.214 4.340 -0.026 0.000 0.243 148 R C 1.970 178.048 176.300 -0.370 0.000 1.145 148 R CA 1.344 57.217 56.100 -0.377 0.000 0.976 148 R CB -0.363 29.833 30.300 -0.173 0.000 0.866 148 R HN 0.283 nan 8.270 nan 0.000 0.449 149 V N 1.230 120.897 119.914 -0.411 0.000 2.307 149 V HA -0.235 3.869 4.120 -0.026 0.000 0.245 149 V C 2.375 178.195 176.094 -0.457 0.000 1.045 149 V CA 1.620 63.727 62.300 -0.322 0.000 1.024 149 V CB -0.340 31.370 31.823 -0.189 0.000 0.651 149 V HN 0.341 nan 8.190 nan 0.000 0.449 150 L N -1.241 119.607 121.223 -0.624 0.000 2.046 150 L HA -0.165 4.160 4.340 -0.026 0.000 0.208 150 L C 2.533 179.209 176.870 -0.322 0.000 1.077 150 L CA 1.596 56.120 54.840 -0.528 0.000 0.747 150 L CB -0.726 41.051 42.059 -0.469 0.000 0.896 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 F N 0.655 120.321 119.950 -0.473 0.000 2.113 151 F HA -0.161 4.350 4.527 -0.027 0.000 0.297 151 F C 2.613 178.268 175.800 -0.242 0.000 1.103 151 F CA 0.935 58.670 58.000 -0.440 0.000 1.248 151 F CB -0.990 37.720 39.000 -0.482 0.000 0.999 151 F HN 0.111 nan 8.300 nan 0.000 0.475 152 E N -0.066 120.095 120.200 -0.064 0.000 2.077 152 E HA -0.178 4.156 4.350 -0.026 0.000 0.193 152 E C 1.915 178.461 176.600 -0.090 0.000 0.989 152 E CA 1.166 57.521 56.400 -0.076 0.000 0.800 152 E CB -0.275 29.368 29.700 -0.094 0.000 0.746 152 E HN 0.458 nan 8.360 nan 0.000 0.452 153 N N -0.409 118.152 118.700 -0.233 0.000 2.333 153 N HA -0.037 4.687 4.740 -0.026 0.000 0.178 153 N C 0.840 176.316 175.510 -0.056 0.000 1.018 153 N CA 0.852 53.722 53.050 -0.300 0.000 0.882 153 N CB 0.245 38.316 38.487 -0.693 0.000 0.984 153 N HN 0.121 nan 8.380 nan 0.000 0.434 154 F N -0.823 119.260 119.950 0.222 0.000 2.767 154 F HA 0.380 4.891 4.527 -0.026 0.000 0.323 154 F C 2.104 178.142 175.800 0.396 0.000 1.091 154 F CA -0.708 57.473 58.000 0.302 0.000 1.192 154 F CB -0.532 38.688 39.000 0.366 0.000 1.056 154 F HN -0.141 nan 8.300 nan 0.000 0.571 155 G N 0.681 109.776 108.800 0.493 0.000 2.534 155 G HA2 -0.183 3.761 3.960 -0.026 0.000 0.217 155 G HA3 -0.183 3.761 3.960 -0.026 0.000 0.217 155 G C 1.369 176.429 174.900 0.267 0.000 1.128 155 G CA 1.012 46.374 45.100 0.436 0.000 0.784 155 G HN 0.411 nan 8.290 nan 0.000 0.542 156 D N 0.512 121.038 120.400 0.209 0.000 2.224 156 D HA -0.056 4.568 4.640 -0.026 0.000 0.205 156 D C 2.164 178.552 176.300 0.147 0.000 0.965 156 D CA 0.554 54.637 54.000 0.138 0.000 0.852 156 D CB -0.144 40.723 40.800 0.112 0.000 0.947 156 D HN 0.343 nan 8.370 nan 0.000 0.494 157 R N -0.191 120.422 120.500 0.189 0.000 2.257 157 R HA 0.246 4.570 4.340 -0.026 0.000 0.195 157 R C 0.217 176.596 176.300 0.130 0.000 0.921 157 R CA -0.044 56.142 56.100 0.144 0.000 1.069 157 R CB 1.178 31.558 30.300 0.133 0.000 1.115 157 R HN -0.047 nan 8.270 nan 0.000 0.571 158 V N 2.435 122.457 119.914 0.180 0.000 2.432 158 V HA 0.177 4.281 4.120 -0.026 0.000 0.275 158 V C 0.507 176.740 176.094 0.232 0.000 1.043 158 V CA -0.029 62.292 62.300 0.035 0.000 0.925 158 V CB 1.628 33.287 31.823 -0.273 0.000 0.985 158 V HN 0.145 nan 8.190 nan 0.000 0.466 159 K N 2.323 122.765 120.400 0.070 0.000 2.440 159 K HA 0.296 4.600 4.320 -0.026 0.000 0.207 159 K C -0.075 176.599 176.600 0.123 0.000 1.112 159 K CA 0.014 56.428 56.287 0.211 0.000 1.036 159 K CB 0.649 33.220 32.500 0.119 0.000 0.935 159 K HN 0.524 nan 8.250 nan 0.000 0.564 160 N N 0.413 118.934 118.700 -0.297 0.000 2.483 160 N HA 0.214 4.938 4.740 -0.026 0.000 0.267 160 N C -1.229 173.859 175.510 -0.704 0.000 0.998 160 N CA -0.266 52.413 53.050 -0.618 0.000 0.918 160 N CB 1.030 38.594 38.487 -1.539 0.000 1.215 160 N HN -0.084 nan 8.380 nan 0.000 0.500 161 W N 2.021 123.145 121.300 -0.294 0.000 2.844 161 W HA 0.613 5.258 4.660 -0.025 0.000 0.340 161 W C -0.105 176.324 176.519 -0.149 0.000 1.093 161 W CA -0.532 56.677 57.345 -0.227 0.000 1.212 161 W CB 1.504 30.793 29.460 -0.285 0.000 1.422 161 W HN 0.163 nan 8.180 nan 0.000 0.515 162 I N 2.330 122.968 120.570 0.114 0.000 2.447 162 I HA 0.153 4.307 4.170 -0.026 0.000 0.287 162 I C 1.177 177.348 176.117 0.091 0.000 1.023 162 I CA -0.513 60.800 61.300 0.023 0.000 1.083 162 I CB 2.284 40.285 38.000 0.002 0.000 1.245 162 I HN 0.642 nan 8.210 nan 0.000 0.434 163 T N 4.512 119.118 114.554 0.087 0.000 2.639 163 T HA 0.082 4.416 4.350 -0.026 0.000 0.261 163 T C 0.582 175.459 174.700 0.294 0.000 1.053 163 T CA 0.873 63.139 62.100 0.275 0.000 1.158 163 T CB -0.054 69.033 68.868 0.365 0.000 0.863 163 T HN 0.364 nan 8.240 nan 0.000 0.413 164 L N 1.383 122.648 121.223 0.070 0.000 2.386 164 L HA 0.541 4.865 4.340 -0.026 0.000 0.271 164 L C -0.798 176.002 176.870 -0.116 0.000 0.993 164 L CA -1.080 53.775 54.840 0.024 0.000 0.819 164 L CB 1.911 43.867 42.059 -0.171 0.000 1.294 164 L HN 0.125 nan 8.230 nan 0.000 0.414 165 N N 1.962 120.616 118.700 -0.078 0.000 2.414 165 N HA 0.164 4.888 4.740 -0.026 0.000 0.256 165 N C -0.684 174.815 175.510 -0.017 0.000 1.029 165 N CA -0.119 52.794 53.050 -0.229 0.000 0.948 165 N CB 0.479 38.520 38.487 -0.744 0.000 1.102 165 N HN 0.594 nan 8.380 nan 0.000 0.496 166 E N 1.933 122.084 120.200 -0.082 0.000 2.240 166 E HA -0.172 4.162 4.350 -0.026 0.000 0.194 166 E C -1.747 174.815 176.600 -0.063 0.000 1.385 166 E CA 0.057 56.479 56.400 0.038 0.000 0.686 166 E CB -0.616 29.220 29.700 0.226 0.000 1.125 166 E HN 0.681 nan 8.360 nan 0.000 0.359 167 P HA -0.222 nan 4.420 nan 0.000 0.218 167 P C 1.275 178.448 177.300 -0.212 0.000 1.146 167 P CA 1.280 64.113 63.100 -0.446 0.000 0.813 167 P CB -0.080 31.095 31.700 -0.874 0.000 0.778 168 W N 1.041 122.241 121.300 -0.166 0.000 2.358 168 W HA -0.182 4.462 4.660 -0.026 0.000 0.303 168 W C 2.045 178.415 176.519 -0.249 0.000 1.208 168 W CA 1.395 58.717 57.345 -0.039 0.000 1.274 168 W CB -0.824 28.629 29.460 -0.012 0.000 1.138 168 W HN -0.302 nan 8.180 nan 0.000 0.515 169 V N 0.108 119.966 119.914 -0.093 0.000 2.307 169 V HA -0.316 3.788 4.120 -0.026 0.000 0.245 169 V C 2.154 177.841 176.094 -0.677 0.000 1.045 169 V CA 1.810 63.869 62.300 -0.402 0.000 1.024 169 V CB -1.351 30.305 31.823 -0.278 0.000 0.651 169 V HN 0.129 nan 8.190 nan 0.000 0.449 170 V N 0.445 119.968 119.914 -0.651 0.000 2.252 170 V HA -0.339 3.765 4.120 -0.026 0.000 0.249 170 V C 2.665 178.534 176.094 -0.376 0.000 1.056 170 V CA 2.466 64.417 62.300 -0.581 0.000 1.022 170 V CB -1.199 30.320 31.823 -0.507 0.000 0.641 170 V HN 0.578 nan 8.190 nan 0.000 0.445 171 A N -0.244 122.317 122.820 -0.431 0.000 1.840 171 A HA -0.076 4.228 4.320 -0.026 0.000 0.214 171 A C 2.116 179.403 177.584 -0.494 0.000 1.198 171 A CA 1.718 53.519 52.037 -0.393 0.000 0.608 171 A CB -0.419 18.313 19.000 -0.446 0.000 0.839 171 A HN 0.388 nan 8.150 nan 0.000 0.443 172 I N -0.065 119.961 120.570 -0.906 0.000 2.339 172 I HA -0.091 4.063 4.170 -0.026 0.000 0.245 172 I C 2.441 177.894 176.117 -1.105 0.000 1.096 172 I CA 1.052 61.668 61.300 -1.141 0.000 1.408 172 I CB -1.226 35.697 38.000 -1.795 0.000 1.092 172 I HN 0.122 nan 8.210 nan 0.000 0.423 173 V N 1.210 120.509 119.914 -1.025 0.000 2.548 173 V HA -0.057 4.047 4.120 -0.026 0.000 0.249 173 V C 2.584 178.361 176.094 -0.529 0.000 1.055 173 V CA 1.751 63.620 62.300 -0.718 0.000 1.065 173 V CB -1.319 30.065 31.823 -0.731 0.000 0.681 173 V HN 0.482 nan 8.190 nan 0.000 0.462 174 G N -1.011 107.471 108.800 -0.530 0.000 2.430 174 G HA2 -0.140 3.804 3.960 -0.026 0.000 0.216 174 G HA3 -0.140 3.804 3.960 -0.026 0.000 0.216 174 G C 1.176 175.693 174.900 -0.640 0.000 1.146 174 G CA 0.659 45.419 45.100 -0.565 0.000 0.793 174 G HN 0.668 nan 8.290 nan 0.000 0.537 175 H N -2.123 116.752 119.070 -0.325 0.000 3.241 175 H HA 0.350 4.891 4.556 -0.026 0.000 0.260 175 H C 1.537 176.728 175.328 -0.227 0.000 1.084 175 H CA -0.219 55.688 56.048 -0.234 0.000 1.203 175 H CB 0.810 30.448 29.762 -0.208 0.000 1.524 175 H HN 0.245 nan 8.280 nan 0.000 0.521 176 L N -0.965 120.122 121.223 -0.226 0.000 2.515 176 L HA 0.134 4.458 4.340 -0.026 0.000 0.202 176 L C 1.002 177.867 176.870 -0.009 0.000 1.056 176 L CA 1.068 55.798 54.840 -0.183 0.000 0.847 176 L CB -0.223 41.651 42.059 -0.308 0.000 1.131 176 L HN 0.041 nan 8.230 nan 0.000 0.484 177 Y N 0.925 121.147 120.300 -0.131 0.000 2.395 177 Y HA 0.378 4.912 4.550 -0.027 0.000 0.293 177 Y C 2.000 177.858 175.900 -0.070 0.000 1.123 177 Y CA 0.060 58.107 58.100 -0.089 0.000 1.227 177 Y CB -1.017 37.373 38.460 -0.116 0.000 1.012 177 Y HN 0.307 nan 8.280 nan 0.000 0.552 178 G N -0.376 108.441 108.800 0.028 0.000 2.160 178 G HA2 -0.271 3.674 3.960 -0.026 0.000 0.251 178 G HA3 -0.271 3.674 3.960 -0.026 0.000 0.251 178 G C 0.946 175.898 174.900 0.087 0.000 1.008 178 G CA 0.561 45.668 45.100 0.011 0.000 0.724 178 G HN 0.299 nan 8.290 nan 0.000 0.514 179 V N -0.621 119.327 119.914 0.057 0.000 3.174 179 V HA 0.200 4.304 4.120 -0.026 0.000 0.254 179 V C 1.264 177.534 176.094 0.292 0.000 1.120 179 V CA 1.321 63.734 62.300 0.188 0.000 1.114 179 V CB -0.125 31.771 31.823 0.122 0.000 0.756 179 V HN 0.648 nan 8.190 nan 0.000 0.467 180 H N -1.202 117.703 119.070 -0.275 0.000 2.710 180 H HA 0.664 5.204 4.556 -0.026 0.000 0.361 180 H C 0.206 174.615 175.328 -1.532 0.000 1.175 180 H CA -0.649 54.972 56.048 -0.711 0.000 1.206 180 H CB 1.644 31.174 29.762 -0.386 0.000 1.750 180 H HN 0.307 nan 8.280 nan 0.000 0.553 181 A N 2.220 123.694 122.820 -2.244 0.000 2.540 181 A HA 0.039 4.343 4.320 -0.026 0.000 0.239 181 A C -1.686 175.402 177.584 -0.827 0.000 1.061 181 A CA -0.848 50.180 52.037 -1.682 0.000 0.758 181 A CB -0.157 17.884 19.000 -1.599 0.000 0.991 181 A HN 0.579 nan 8.150 nan 0.000 0.502 182 P HA 0.139 nan 4.420 nan 0.000 0.257 182 P C 0.700 177.843 177.300 -0.262 0.000 1.325 182 P CA 0.886 63.742 63.100 -0.407 0.000 0.850 182 P CB 0.010 31.577 31.700 -0.221 0.000 1.324 183 G N 0.190 108.772 108.800 -0.363 0.000 2.212 183 G HA2 -0.253 3.691 3.960 -0.026 0.000 0.255 183 G HA3 -0.253 3.691 3.960 -0.026 0.000 0.255 183 G C -0.092 174.798 174.900 -0.017 0.000 1.062 183 G CA -0.156 44.938 45.100 -0.010 0.000 0.815 183 G HN 0.269 nan 8.290 nan 0.000 0.497 184 M N -0.743 118.786 119.600 -0.118 0.000 2.478 184 M HA 0.594 5.059 4.480 -0.026 0.000 0.327 184 M C 0.748 177.029 176.300 -0.032 0.000 1.187 184 M CA -0.540 54.730 55.300 -0.050 0.000 1.022 184 M CB 1.624 34.207 32.600 -0.029 0.000 1.629 184 M HN 0.124 nan 8.290 nan 0.000 0.461 185 R N 1.559 122.062 120.500 0.004 0.000 2.513 185 R HA 0.314 4.638 4.340 -0.026 0.000 0.283 185 R C -1.503 174.808 176.300 0.019 0.000 1.535 185 R CA -0.453 55.657 56.100 0.016 0.000 1.315 185 R CB 0.691 31.014 30.300 0.038 0.000 1.163 185 R HN 0.530 nan 8.270 nan 0.000 0.573 186 D N 2.900 123.306 120.400 0.011 0.000 2.763 186 D HA 0.107 4.731 4.640 -0.026 0.000 0.235 186 D C 0.257 176.558 176.300 0.000 0.000 1.334 186 D CA -0.484 53.533 54.000 0.029 0.000 0.950 186 D CB 1.744 42.572 40.800 0.048 0.000 1.433 186 D HN 0.352 nan 8.370 nan 0.000 0.580 187 I N 3.617 124.157 120.570 -0.049 0.000 2.546 187 I HA -0.203 3.951 4.170 -0.026 0.000 0.255 187 I C 1.046 177.051 176.117 -0.187 0.000 1.163 187 I CA 0.883 62.038 61.300 -0.240 0.000 1.457 187 I CB 0.168 37.800 38.000 -0.613 0.000 1.092 187 I HN 0.412 nan 8.210 nan 0.000 0.434 188 Y N -0.404 119.817 120.300 -0.131 0.000 2.184 188 Y HA -0.172 4.362 4.550 -0.026 0.000 0.290 188 Y C 2.447 178.353 175.900 0.010 0.000 1.129 188 Y CA 1.342 59.449 58.100 0.012 0.000 1.144 188 Y CB -0.979 37.501 38.460 0.034 0.000 0.995 188 Y HN -0.077 nan 8.280 nan 0.000 0.513 189 V N -0.036 119.958 119.914 0.134 0.000 2.287 189 V HA -0.356 3.749 4.120 -0.026 0.000 0.248 189 V C 2.541 178.585 176.094 -0.084 0.000 1.053 189 V CA 1.838 64.158 62.300 0.033 0.000 1.027 189 V CB -1.410 30.439 31.823 0.043 0.000 0.646 189 V HN 0.465 nan 8.190 nan 0.000 0.447 190 A N -0.535 122.210 122.820 -0.125 0.000 1.883 190 A HA -0.220 4.084 4.320 -0.026 0.000 0.217 190 A C 2.024 179.359 177.584 -0.414 0.000 1.186 190 A CA 2.055 53.906 52.037 -0.310 0.000 0.624 190 A CB -0.772 18.004 19.000 -0.374 0.000 0.822 190 A HN 0.489 nan 8.150 nan 0.000 0.444 191 F N -0.438 119.412 119.950 -0.167 0.000 2.325 191 F HA -0.019 4.492 4.527 -0.026 0.000 0.299 191 F C 2.513 178.250 175.800 -0.106 0.000 1.090 191 F CA 1.285 59.188 58.000 -0.162 0.000 1.392 191 F CB -0.162 38.721 39.000 -0.196 0.000 1.053 191 F HN 0.106 nan 8.300 nan 0.000 0.521 192 R N -0.201 120.336 120.500 0.061 0.000 2.090 192 R HA -0.057 4.267 4.340 -0.026 0.000 0.228 192 R C 2.469 178.796 176.300 0.045 0.000 1.110 192 R CA 1.010 57.155 56.100 0.076 0.000 0.973 192 R CB -0.620 29.720 30.300 0.066 0.000 0.869 192 R HN 0.244 nan 8.270 nan 0.000 0.440 193 A N 0.708 123.468 122.820 -0.099 0.000 1.908 193 A HA -0.141 4.164 4.320 -0.026 0.000 0.218 193 A C 2.310 179.836 177.584 -0.096 0.000 1.181 193 A CA 1.462 53.405 52.037 -0.155 0.000 0.627 193 A CB -0.668 18.029 19.000 -0.506 0.000 0.818 193 A HN 0.115 nan 8.150 nan 0.000 0.445 194 V N -0.524 119.322 119.914 -0.113 0.000 2.252 194 V HA -0.342 3.762 4.120 -0.026 0.000 0.249 194 V C 2.499 178.704 176.094 0.185 0.000 1.056 194 V CA 2.727 65.036 62.300 0.014 0.000 1.022 194 V CB -0.961 30.787 31.823 -0.125 0.000 0.641 194 V HN 0.829 nan 8.190 nan 0.000 0.445 195 H N 0.420 119.561 119.070 0.120 0.000 2.353 195 H HA -0.095 4.445 4.556 -0.026 0.000 0.300 195 H C 2.208 177.634 175.328 0.162 0.000 1.090 195 H CA 1.963 58.139 56.048 0.212 0.000 1.327 195 H CB -0.047 29.839 29.762 0.207 0.000 1.383 195 H HN 0.356 nan 8.280 nan 0.000 0.508 196 N N -0.048 118.738 118.700 0.144 0.000 2.331 196 N HA -0.083 4.642 4.740 -0.026 0.000 0.180 196 N C 2.008 177.596 175.510 0.130 0.000 1.019 196 N CA 0.652 53.771 53.050 0.116 0.000 0.881 196 N CB -0.157 38.429 38.487 0.165 0.000 0.972 196 N HN 0.353 nan 8.380 nan 0.000 0.435 197 L N 0.565 121.814 121.223 0.043 0.000 2.012 197 L HA -0.149 4.175 4.340 -0.026 0.000 0.210 197 L C 2.210 179.054 176.870 -0.043 0.000 1.073 197 L CA 1.034 55.768 54.840 -0.178 0.000 0.748 197 L CB -0.417 41.418 42.059 -0.374 0.000 0.891 197 L HN 0.122 nan 8.230 nan 0.000 0.431 198 L N -0.948 120.310 121.223 0.058 0.000 2.056 198 L HA -0.189 4.135 4.340 -0.026 0.000 0.207 198 L C 2.842 179.746 176.870 0.057 0.000 1.078 198 L CA 1.222 56.118 54.840 0.093 0.000 0.749 198 L CB -0.396 41.708 42.059 0.074 0.000 0.901 198 L HN 0.181 nan 8.230 nan 0.000 0.433 199 R N -0.252 120.223 120.500 -0.042 0.000 2.081 199 R HA -0.150 4.175 4.340 -0.026 0.000 0.235 199 R C 2.396 178.723 176.300 0.044 0.000 1.131 199 R CA 1.358 57.441 56.100 -0.028 0.000 0.960 199 R CB -0.534 29.730 30.300 -0.060 0.000 0.856 199 R HN 0.360 nan 8.270 nan 0.000 0.436 200 A N 0.731 123.598 122.820 0.079 0.000 1.855 200 A HA -0.240 4.064 4.320 -0.026 0.000 0.215 200 A C 1.970 179.669 177.584 0.191 0.000 1.191 200 A CA 1.827 53.949 52.037 0.141 0.000 0.613 200 A CB -0.879 18.182 19.000 0.101 0.000 0.829 200 A HN 0.522 nan 8.150 nan 0.000 0.442 201 H N 0.341 119.398 119.070 -0.022 0.000 2.292 201 H HA -0.166 4.374 4.556 -0.026 0.000 0.292 201 H C 2.029 177.407 175.328 0.084 0.000 1.100 201 H CA 2.853 58.927 56.048 0.044 0.000 1.238 201 H CB -0.423 29.309 29.762 -0.050 0.000 1.355 201 H HN 0.376 nan 8.280 nan 0.000 0.484 202 A N 1.019 123.716 122.820 -0.205 0.000 1.902 202 A HA -0.129 4.175 4.320 -0.026 0.000 0.217 202 A C 2.483 179.986 177.584 -0.136 0.000 1.181 202 A CA 1.429 53.309 52.037 -0.262 0.000 0.623 202 A CB -0.430 18.534 19.000 -0.059 0.000 0.818 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 R N -0.478 120.010 120.500 -0.020 0.000 2.096 203 R HA -0.100 4.224 4.340 -0.026 0.000 0.235 203 R C 2.436 178.754 176.300 0.031 0.000 1.127 203 R CA 1.319 57.431 56.100 0.019 0.000 0.968 203 R CB -0.741 29.597 30.300 0.063 0.000 0.861 203 R HN 0.537 nan 8.270 nan 0.000 0.440 204 A N 0.548 123.415 122.820 0.077 0.000 1.902 204 A HA -0.104 4.201 4.320 -0.026 0.000 0.217 204 A C 2.431 180.065 177.584 0.083 0.000 1.181 204 A CA 1.405 53.489 52.037 0.078 0.000 0.623 204 A CB -0.509 18.585 19.000 0.156 0.000 0.818 204 A HN 0.106 nan 8.150 nan 0.000 0.443 205 V N 0.117 119.979 119.914 -0.087 0.000 2.295 205 V HA -0.231 3.874 4.120 -0.026 0.000 0.246 205 V C 2.677 178.753 176.094 -0.030 0.000 1.049 205 V CA 2.247 64.474 62.300 -0.122 0.000 1.024 205 V CB -0.827 30.822 31.823 -0.290 0.000 0.648 205 V HN 0.628 nan 8.190 nan 0.000 0.447 206 K N -0.407 119.963 120.400 -0.049 0.000 2.113 206 K HA -0.162 4.143 4.320 -0.026 0.000 0.208 206 K C 1.991 178.579 176.600 -0.020 0.000 1.047 206 K CA 1.774 58.041 56.287 -0.033 0.000 0.928 206 K CB -0.574 31.906 32.500 -0.034 0.000 0.716 206 K HN 0.453 nan 8.250 nan 0.000 0.446 207 V N -0.116 119.812 119.914 0.022 0.000 2.591 207 V HA 0.008 4.112 4.120 -0.026 0.000 0.249 207 V C 1.988 178.067 176.094 -0.026 0.000 1.053 207 V CA 1.813 64.134 62.300 0.036 0.000 1.068 207 V CB -0.655 31.226 31.823 0.096 0.000 0.689 207 V HN 0.564 nan 8.190 nan 0.000 0.462 208 F N 1.414 121.197 119.950 -0.280 0.000 2.171 208 F HA -0.126 4.385 4.527 -0.026 0.000 0.300 208 F C 2.493 177.991 175.800 -0.503 0.000 1.090 208 F CA 1.436 58.953 58.000 -0.804 0.000 1.293 208 F CB -0.142 38.330 39.000 -0.881 0.000 1.013 208 F HN -0.009 nan 8.300 nan 0.000 0.486 209 R N 0.585 120.939 120.500 -0.243 0.000 2.148 209 R HA -0.075 4.249 4.340 -0.026 0.000 0.227 209 R C 1.594 177.735 176.300 -0.265 0.000 1.103 209 R CA 1.057 57.013 56.100 -0.239 0.000 0.983 209 R CB -0.859 29.383 30.300 -0.097 0.000 0.874 209 R HN 0.403 nan 8.270 nan 0.000 0.451 210 E N -0.393 119.670 120.200 -0.229 0.000 2.474 210 E HA 0.024 4.358 4.350 -0.026 0.000 0.195 210 E C 1.210 177.686 176.600 -0.208 0.000 1.039 210 E CA 0.837 57.131 56.400 -0.177 0.000 0.881 210 E CB 0.570 30.205 29.700 -0.108 0.000 0.970 210 E HN 0.452 nan 8.360 nan 0.000 0.486 211 T N -3.324 111.037 114.554 -0.322 0.000 2.954 211 T HA 0.254 4.589 4.350 -0.026 0.000 0.252 211 T C 0.934 175.383 174.700 -0.419 0.000 0.983 211 T CA -0.106 61.817 62.100 -0.296 0.000 0.941 211 T CB 0.357 69.114 68.868 -0.186 0.000 1.141 211 T HN -0.142 nan 8.240 nan 0.000 0.500 215 G N -0.792 108.027 108.800 0.030 0.000 2.511 215 G HA2 0.868 4.812 3.960 -0.026 0.000 0.318 215 G HA3 0.868 4.812 3.960 -0.026 0.000 0.318 215 G C -0.136 175.018 174.900 0.423 0.000 1.210 215 G CA 0.279 45.544 45.100 0.274 0.000 0.969 215 G HN 0.863 nan 8.290 nan 0.000 0.484 216 K N -0.080 120.556 120.400 0.393 0.000 2.182 216 K HA 0.778 5.083 4.320 -0.026 0.000 0.262 216 K C -0.896 175.815 176.600 0.184 0.000 0.957 216 K CA -0.763 55.722 56.287 0.329 0.000 0.842 216 K CB 1.735 34.403 32.500 0.281 0.000 1.099 216 K HN 0.733 nan 8.250 nan 0.000 0.438 217 I N 1.122 121.660 120.570 -0.054 0.000 2.647 217 I HA 0.784 4.939 4.170 -0.026 0.000 0.295 217 I C 0.253 175.988 176.117 -0.636 0.000 1.078 217 I CA -0.313 60.726 61.300 -0.435 0.000 1.048 217 I CB 2.319 39.685 38.000 -1.056 0.000 1.239 217 I HN 0.838 nan 8.210 nan 0.000 0.421 218 G N 6.242 114.452 108.800 -0.983 0.000 2.815 218 G HA2 0.666 4.611 3.960 -0.026 0.000 0.305 218 G HA3 0.666 4.611 3.960 -0.026 0.000 0.305 218 G C -1.976 172.556 174.900 -0.613 0.000 1.277 218 G CA -0.573 43.759 45.100 -1.280 0.000 0.795 218 G HN 0.718 nan 8.290 nan 0.000 0.528 219 I N -1.000 119.226 120.570 -0.574 0.000 2.918 219 I HA 0.637 4.791 4.170 -0.026 0.000 0.301 219 I C -1.562 174.103 176.117 -0.752 0.000 1.312 219 I CA -0.911 60.049 61.300 -0.568 0.000 1.007 219 I CB 2.302 39.903 38.000 -0.666 0.000 1.281 219 I HN 0.385 nan 8.210 nan 0.000 0.440 220 V N 6.624 126.065 119.914 -0.788 0.000 2.487 220 V HA 0.533 4.637 4.120 -0.026 0.000 0.298 220 V C -0.971 174.678 176.094 -0.742 0.000 1.028 220 V CA -0.331 61.601 62.300 -0.613 0.000 0.860 220 V CB 1.538 33.192 31.823 -0.282 0.000 0.991 220 V HN 0.445 nan 8.190 nan 0.000 0.427 221 F N 3.838 123.796 119.950 0.014 0.000 2.522 221 F HA 0.525 5.036 4.527 -0.027 0.000 0.324 221 F C 0.623 176.488 175.800 0.108 0.000 1.077 221 F CA -1.242 56.784 58.000 0.042 0.000 0.944 221 F CB 1.325 40.408 39.000 0.139 0.000 1.175 221 F HN 0.553 nan 8.300 nan 0.000 0.468 222 N N 2.157 121.031 118.700 0.289 0.000 2.513 222 N HA 0.327 5.051 4.740 -0.026 0.000 0.274 222 N C -1.217 174.430 175.510 0.228 0.000 1.189 222 N CA -0.377 52.807 53.050 0.224 0.000 0.975 222 N CB 1.206 39.792 38.487 0.166 0.000 1.157 222 N HN 0.624 nan 8.380 nan 0.000 0.465 223 N N -0.930 117.914 118.700 0.240 0.000 2.308 223 N HA 0.402 5.126 4.740 -0.026 0.000 0.283 223 N C -1.108 174.546 175.510 0.240 0.000 1.105 223 N CA -0.660 52.566 53.050 0.293 0.000 0.840 223 N CB 2.393 41.168 38.487 0.480 0.000 1.633 223 N HN 0.757 nan 8.380 nan 0.000 0.476 224 G N 0.130 109.010 108.800 0.135 0.000 2.482 224 G HA2 0.379 4.323 3.960 -0.026 0.000 0.317 224 G HA3 0.379 4.323 3.960 -0.026 0.000 0.317 224 G C -1.678 173.088 174.900 -0.224 0.000 1.241 224 G CA -0.276 44.734 45.100 -0.151 0.000 0.967 224 G HN 0.419 nan 8.290 nan 0.000 0.482 225 Y N 2.305 122.497 120.300 -0.180 0.000 2.504 225 Y HA 0.576 5.111 4.550 -0.025 0.000 0.351 225 Y C -1.009 174.577 175.900 -0.524 0.000 0.988 225 Y CA -2.090 55.825 58.100 -0.309 0.000 1.239 225 Y CB -0.122 38.292 38.460 -0.075 0.000 1.128 225 Y HN 0.252 nan 8.280 nan 0.000 0.525 226 F N 4.464 124.223 119.950 -0.319 0.000 2.404 226 F HA 0.438 4.949 4.527 -0.025 0.000 0.345 226 F C 0.223 175.651 175.800 -0.620 0.000 1.110 226 F CA -0.522 57.273 58.000 -0.341 0.000 1.130 226 F CB 0.994 39.902 39.000 -0.153 0.000 1.129 226 F HN 0.392 nan 8.300 nan 0.000 0.500 227 E N 4.216 124.217 120.200 -0.332 0.000 2.288 227 E HA 0.379 4.713 4.350 -0.026 0.000 0.268 227 E C -2.637 173.897 176.600 -0.110 0.000 0.885 227 E CA -2.359 53.854 56.400 -0.312 0.000 0.767 227 E CB 2.397 31.853 29.700 -0.407 0.000 1.220 227 E HN 0.208 nan 8.360 nan 0.000 0.427 228 P HA 0.086 nan 4.420 nan 0.000 0.278 228 P C -0.419 176.874 177.300 -0.012 0.000 1.238 228 P CA -0.113 62.972 63.100 -0.024 0.000 0.794 228 P CB 1.234 32.929 31.700 -0.008 0.000 0.955 229 A N 1.739 124.562 122.820 0.004 0.000 2.238 229 A HA 0.262 4.567 4.320 -0.026 0.000 0.208 229 A C 0.797 178.392 177.584 0.019 0.000 1.177 229 A CA 0.879 52.925 52.037 0.015 0.000 0.804 229 A CB -0.678 18.337 19.000 0.024 0.000 0.823 229 A HN 0.751 nan 8.150 nan 0.000 0.482 230 S N -3.984 111.725 115.700 0.016 0.000 2.643 230 S HA 0.498 4.952 4.470 -0.026 0.000 0.266 230 S C 0.178 174.786 174.600 0.013 0.000 1.130 230 S CA 0.484 58.694 58.200 0.017 0.000 0.817 230 S CB 0.561 63.773 63.200 0.020 0.000 1.107 230 S HN 0.735 nan 8.310 nan 0.000 0.471 231 E N -0.531 119.677 120.200 0.013 0.000 2.511 231 E HA 0.373 4.707 4.350 -0.026 0.000 0.196 231 E C 0.845 177.447 176.600 0.004 0.000 1.066 231 E CA 0.746 57.152 56.400 0.011 0.000 0.871 231 E CB -1.260 nan 29.700 nan 0.000 0.863 231 E HN 1.265 nan 8.360 nan 0.000 0.520 232 K N 0.906 121.308 120.400 0.003 0.000 2.489 232 K HA 0.119 4.424 4.320 -0.026 0.000 0.278 232 K C 0.851 177.437 176.600 -0.023 0.000 1.000 232 K CA 0.450 56.733 56.287 -0.008 0.000 1.012 232 K CB -0.199 32.301 32.500 -0.000 0.000 0.903 232 K HN 0.549 nan 8.250 nan 0.000 0.485 233 E N 1.066 121.241 120.200 -0.042 0.000 2.086 233 E HA -0.272 4.062 4.350 -0.026 0.000 0.205 233 E C 1.940 178.490 176.600 -0.084 0.000 1.027 233 E CA 2.313 58.678 56.400 -0.058 0.000 0.830 233 E CB 0.215 29.869 29.700 -0.077 0.000 0.751 233 E HN 0.849 nan 8.360 nan 0.000 0.456 234 E N 0.128 120.241 120.200 -0.144 0.000 2.347 234 E HA -0.188 4.146 4.350 -0.026 0.000 0.196 234 E C 0.995 177.556 176.600 -0.065 0.000 1.008 234 E CA 1.152 57.409 56.400 -0.237 0.000 0.852 234 E CB -0.029 29.309 29.700 -0.603 0.000 0.783 234 E HN 0.310 nan 8.360 nan 0.000 0.505 235 D N 1.090 121.486 120.400 -0.007 0.000 2.162 235 D HA 0.045 4.669 4.640 -0.026 0.000 0.203 235 D C 2.067 178.375 176.300 0.013 0.000 0.967 235 D CA 0.598 54.617 54.000 0.031 0.000 0.840 235 D CB -0.106 40.710 40.800 0.028 0.000 0.972 235 D HN 0.241 nan 8.370 nan 0.000 0.482 236 I N 0.522 121.094 120.570 0.003 0.000 2.353 236 I HA -0.162 3.992 4.170 -0.026 0.000 0.248 236 I C 2.327 178.459 176.117 0.025 0.000 1.119 236 I CA 0.842 62.151 61.300 0.014 0.000 1.417 236 I CB 0.025 38.033 38.000 0.015 0.000 1.078 236 I HN -0.117 nan 8.210 nan 0.000 0.421 237 R N 0.692 121.197 120.500 0.009 0.000 2.081 237 R HA -0.111 4.213 4.340 -0.026 0.000 0.235 237 R C 2.483 178.816 176.300 0.054 0.000 1.131 237 R CA 1.376 57.490 56.100 0.023 0.000 0.960 237 R CB -0.591 29.697 30.300 -0.021 0.000 0.856 237 R HN 0.340 nan 8.270 nan 0.000 0.436 238 A N 0.979 123.826 122.820 0.044 0.000 1.903 238 A HA -0.192 4.113 4.320 -0.026 0.000 0.219 238 A C 2.391 179.985 177.584 0.016 0.000 1.191 238 A CA 1.892 53.955 52.037 0.044 0.000 0.638 238 A CB -0.832 18.189 19.000 0.034 0.000 0.823 238 A HN 0.141 nan 8.150 nan 0.000 0.451 239 V N -0.086 119.827 119.914 -0.000 0.000 2.332 239 V HA -0.302 3.802 4.120 -0.026 0.000 0.248 239 V C 2.704 178.823 176.094 0.041 0.000 1.055 239 V CA 2.357 64.652 62.300 -0.007 0.000 1.038 239 V CB -0.797 31.040 31.823 0.022 0.000 0.651 239 V HN 0.526 nan 8.190 nan 0.000 0.450 240 R N -1.148 119.406 120.500 0.090 0.000 2.073 240 R HA -0.163 4.161 4.340 -0.026 0.000 0.234 240 R C 2.279 178.646 176.300 0.111 0.000 1.134 240 R CA 1.970 58.152 56.100 0.137 0.000 0.952 240 R CB -0.607 29.767 30.300 0.123 0.000 0.850 240 R HN 0.563 nan 8.270 nan 0.000 0.433 241 F N 1.431 121.363 119.950 -0.030 0.000 2.095 241 F HA -0.261 4.251 4.527 -0.026 0.000 0.298 241 F C 2.245 177.978 175.800 -0.112 0.000 1.104 241 F CA 1.528 59.486 58.000 -0.069 0.000 1.232 241 F CB -0.060 38.867 39.000 -0.121 0.000 0.987 241 F HN -0.098 nan 8.300 nan 0.000 0.475 242 M N -0.392 119.077 119.600 -0.217 0.000 2.159 242 M HA -0.192 4.272 4.480 -0.026 0.000 0.263 242 M C 2.247 178.193 176.300 -0.590 0.000 1.063 242 M CA 1.855 56.787 55.300 -0.615 0.000 1.110 242 M CB -1.831 30.044 32.600 -1.209 0.000 1.374 242 M HN 0.389 nan 8.290 nan 0.000 0.411 243 H N 0.450 119.323 119.070 -0.329 0.000 2.326 243 H HA -0.077 4.463 4.556 -0.026 0.000 0.301 243 H C 1.957 177.176 175.328 -0.181 0.000 1.081 243 H CA 2.031 58.043 56.048 -0.059 0.000 1.334 243 H CB -0.050 29.810 29.762 0.163 0.000 1.385 243 H HN 0.429 nan 8.280 nan 0.000 0.504 244 Q N -1.433 118.176 119.800 -0.319 0.000 2.167 244 Q HA -0.099 4.225 4.340 -0.026 0.000 0.202 244 Q C 1.659 177.461 176.000 -0.330 0.000 0.970 244 Q CA 1.359 56.955 55.803 -0.344 0.000 0.855 244 Q CB -0.038 28.600 28.738 -0.167 0.000 0.911 244 Q HN 0.476 nan 8.270 nan 0.000 0.438 245 F N 0.801 120.372 119.950 -0.632 0.000 2.243 245 F HA 0.067 4.578 4.527 -0.026 0.000 0.287 245 F C 1.418 176.967 175.800 -0.418 0.000 1.067 245 F CA 1.022 58.710 58.000 -0.519 0.000 1.304 245 F CB -0.056 38.416 39.000 -0.881 0.000 1.087 245 F HN -0.084 nan 8.300 nan 0.000 0.513 246 N N 0.106 118.325 118.700 -0.802 0.000 2.416 246 N HA -0.019 4.705 4.740 -0.026 0.000 0.177 246 N C -0.084 174.998 175.510 -0.714 0.000 1.036 246 N CA 0.397 52.724 53.050 -1.204 0.000 0.901 246 N CB -0.113 37.938 38.487 -0.727 0.000 0.976 246 N HN 0.178 nan 8.380 nan 0.000 0.444 247 N N -0.675 117.776 118.700 -0.414 0.000 2.671 247 N HA 0.084 4.808 4.740 -0.026 0.000 0.303 247 N C 0.797 176.093 175.510 -0.357 0.000 1.277 247 N CA -0.546 52.352 53.050 -0.254 0.000 0.933 247 N CB 0.017 38.394 38.487 -0.184 0.000 1.190 247 N HN 0.053 nan 8.380 nan 0.000 0.600 248 Y N -0.811 119.418 120.300 -0.117 0.000 2.228 248 Y HA -0.016 4.518 4.550 -0.026 0.000 0.285 248 Y C -1.234 174.411 175.900 -0.425 0.000 1.178 248 Y CA 0.987 58.824 58.100 -0.439 0.000 1.202 248 Y CB -2.237 36.087 38.460 -0.227 0.000 0.974 248 Y HN 0.443 nan 8.280 nan 0.000 0.527 249 P HA -0.206 nan 4.420 nan 0.000 0.218 249 P C 1.886 179.062 177.300 -0.208 0.000 1.148 249 P CA 1.485 64.467 63.100 -0.195 0.000 0.822 249 P CB -0.130 31.412 31.700 -0.263 0.000 0.784 250 L N -1.929 119.127 121.223 -0.279 0.000 2.129 250 L HA -0.160 4.164 4.340 -0.026 0.000 0.212 250 L C 1.728 178.321 176.870 -0.461 0.000 1.087 250 L CA 2.056 56.710 54.840 -0.310 0.000 0.757 250 L CB -0.986 40.822 42.059 -0.418 0.000 0.896 250 L HN -0.109 nan 8.230 nan 0.000 0.434 251 F N -2.328 117.482 119.950 -0.233 0.000 2.602 251 F HA 0.164 4.676 4.527 -0.026 0.000 0.284 251 F C 1.984 177.604 175.800 -0.299 0.000 1.111 251 F CA 0.206 58.062 58.000 -0.239 0.000 1.405 251 F CB -0.218 38.617 39.000 -0.276 0.000 1.121 251 F HN -0.147 nan 8.300 nan 0.000 0.603 252 L N -0.320 120.729 121.223 -0.290 0.000 2.270 252 L HA -0.080 4.244 4.340 -0.026 0.000 0.210 252 L C 1.917 178.486 176.870 -0.502 0.000 1.104 252 L CA 0.774 55.378 54.840 -0.393 0.000 0.804 252 L CB -0.521 41.186 42.059 -0.587 0.000 0.937 252 L HN 0.148 nan 8.230 nan 0.000 0.450 253 N N 0.064 118.562 118.700 -0.336 0.000 2.058 253 N HA -0.136 4.588 4.740 -0.026 0.000 0.191 253 N C -0.933 174.544 175.510 -0.055 0.000 1.037 253 N CA 1.543 54.576 53.050 -0.028 0.000 0.848 253 N CB -0.654 37.903 38.487 0.117 0.000 1.021 253 N HN 0.045 nan 8.380 nan 0.000 0.422 254 P HA -0.144 nan 4.420 nan 0.000 0.213 254 P C 1.229 178.459 177.300 -0.117 0.000 1.170 254 P CA 1.275 64.253 63.100 -0.203 0.000 0.902 254 P CB 0.023 31.520 31.700 -0.338 0.000 0.789 255 I N -2.884 117.609 120.570 -0.129 0.000 2.179 255 I HA -0.271 3.883 4.170 -0.026 0.000 0.242 255 I C 2.090 178.060 176.117 -0.245 0.000 1.088 255 I CA 1.718 62.907 61.300 -0.186 0.000 1.357 255 I CB -0.560 37.299 38.000 -0.236 0.000 1.051 255 I HN -0.039 nan 8.210 nan 0.000 0.409 256 Y N -0.143 120.125 120.300 -0.053 0.000 2.503 256 Y HA 0.094 4.628 4.550 -0.026 0.000 0.278 256 Y C 2.241 178.185 175.900 0.073 0.000 1.111 256 Y CA 0.523 58.643 58.100 0.034 0.000 1.270 256 Y CB 0.125 38.649 38.460 0.106 0.000 1.063 256 Y HN -0.019 nan 8.280 nan 0.000 0.548 257 R N -1.644 118.966 120.500 0.184 0.000 2.513 257 R HA 0.275 4.599 4.340 -0.026 0.000 0.245 257 R C 1.030 177.374 176.300 0.074 0.000 0.908 257 R CA 0.588 56.780 56.100 0.152 0.000 1.023 257 R CB 0.944 31.364 30.300 0.199 0.000 1.338 257 R HN 0.210 nan 8.270 nan 0.000 0.575 258 G N 2.097 110.913 108.800 0.026 0.000 2.160 258 G HA2 -0.240 3.704 3.960 -0.026 0.000 0.244 258 G HA3 -0.240 3.704 3.960 -0.026 0.000 0.244 258 G C -0.528 174.369 174.900 -0.005 0.000 1.022 258 G CA 0.613 45.710 45.100 -0.004 0.000 0.741 258 G HN 0.356 nan 8.290 nan 0.000 0.508 259 D N -2.073 118.316 120.400 -0.018 0.000 2.653 259 D HA 0.483 5.107 4.640 -0.026 0.000 0.258 259 D C -0.315 175.943 176.300 -0.070 0.000 1.252 259 D CA -0.637 53.368 54.000 0.008 0.000 0.777 259 D CB 0.583 41.448 40.800 0.108 0.000 1.339 259 D HN -0.046 nan 8.370 nan 0.000 0.422 260 Y N 0.507 120.876 120.300 0.115 0.000 2.357 260 Y HA 0.300 4.834 4.550 -0.026 0.000 0.340 260 Y C -1.376 174.545 175.900 0.035 0.000 1.260 260 Y CA -1.066 57.046 58.100 0.020 0.000 1.425 260 Y CB -0.053 38.370 38.460 -0.061 0.000 1.326 260 Y HN 0.095 nan 8.280 nan 0.000 0.580 261 P HA -0.027 nan 4.420 nan 0.000 0.267 261 P C 0.321 177.692 177.300 0.118 0.000 1.200 261 P CA 0.058 63.234 63.100 0.127 0.000 0.772 261 P CB 0.542 32.286 31.700 0.074 0.000 0.855 262 E N 2.360 122.620 120.200 0.101 0.000 2.110 262 E HA -0.156 4.178 4.350 -0.026 0.000 0.193 262 E C 1.216 177.872 176.600 0.094 0.000 0.988 262 E CA 1.194 57.647 56.400 0.089 0.000 0.804 262 E CB -0.707 29.037 29.700 0.073 0.000 0.745 262 E HN 0.347 nan 8.360 nan 0.000 0.458 263 L N 0.959 122.250 121.223 0.114 0.000 2.240 263 L HA -0.057 4.267 4.340 -0.026 0.000 0.211 263 L C 2.488 179.511 176.870 0.254 0.000 1.106 263 L CA 0.237 55.188 54.840 0.186 0.000 0.793 263 L CB -0.142 42.061 42.059 0.239 0.000 0.927 263 L HN 0.074 nan 8.230 nan 0.000 0.446 264 V N 0.323 120.325 119.914 0.147 0.000 2.343 264 V HA -0.274 3.830 4.120 -0.026 0.000 0.247 264 V C 2.408 178.526 176.094 0.040 0.000 1.051 264 V CA 1.586 63.971 62.300 0.141 0.000 1.036 264 V CB -0.317 31.562 31.823 0.094 0.000 0.654 264 V HN 0.344 nan 8.190 nan 0.000 0.451 265 L N -0.146 121.081 121.223 0.007 0.000 2.083 265 L HA -0.200 4.124 4.340 -0.026 0.000 0.209 265 L C 2.619 179.435 176.870 -0.090 0.000 1.083 265 L CA 1.928 56.722 54.840 -0.077 0.000 0.752 265 L CB -0.538 41.528 42.059 0.011 0.000 0.899 265 L HN 0.446 nan 8.230 nan 0.000 0.433 266 E N 0.034 120.235 120.200 0.001 0.000 2.110 266 E HA -0.272 4.062 4.350 -0.026 0.000 0.193 266 E C 2.139 178.723 176.600 -0.026 0.000 0.988 266 E CA 1.308 57.702 56.400 -0.009 0.000 0.804 266 E CB -0.060 29.663 29.700 0.038 0.000 0.745 266 E HN 0.385 nan 8.360 nan 0.000 0.458 267 F N 0.570 120.443 119.950 -0.128 0.000 2.128 267 F HA 0.096 4.607 4.527 -0.026 0.000 0.295 267 F C 1.678 177.266 175.800 -0.353 0.000 1.100 267 F CA 1.653 59.542 58.000 -0.184 0.000 1.260 267 F CB -0.119 38.858 39.000 -0.037 0.000 1.009 267 F HN 0.042 nan 8.300 nan 0.000 0.476 268 A N -0.371 122.031 122.820 -0.697 0.000 2.545 268 A HA 0.263 4.567 4.320 -0.026 0.000 0.263 268 A C 1.962 178.939 177.584 -1.012 0.000 1.202 268 A CA -0.180 51.137 52.037 -1.200 0.000 0.959 268 A CB -0.582 17.446 19.000 -1.621 0.000 1.124 268 A HN 0.318 nan 8.150 nan 0.000 0.543 269 R N 1.468 121.558 120.500 -0.683 0.000 2.091 269 R HA -0.216 4.108 4.340 -0.026 0.000 0.238 269 R C 1.823 177.806 176.300 -0.528 0.000 1.136 269 R CA 2.107 57.907 56.100 -0.499 0.000 0.959 269 R CB -0.171 29.962 30.300 -0.277 0.000 0.856 269 R HN 0.763 nan 8.270 nan 0.000 0.437 270 E N -0.966 118.817 120.200 -0.696 0.000 2.333 270 E HA -0.205 4.129 4.350 -0.026 0.000 0.198 270 E C 0.789 177.010 176.600 -0.632 0.000 1.007 270 E CA 1.114 57.143 56.400 -0.619 0.000 0.845 270 E CB -0.179 29.134 29.700 -0.645 0.000 0.766 270 E HN 0.492 nan 8.360 nan 0.000 0.507 271 Y N 0.740 120.650 120.300 -0.649 0.000 2.497 271 Y HA 0.332 4.866 4.550 -0.026 0.000 0.265 271 Y C 0.965 176.648 175.900 -0.362 0.000 1.111 271 Y CA -0.444 57.218 58.100 -0.730 0.000 1.288 271 Y CB 0.132 38.077 38.460 -0.860 0.000 1.082 271 Y HN -0.060 nan 8.280 nan 0.000 0.536 272 L N 2.289 123.338 121.223 -0.288 0.000 2.418 272 L HA 0.284 4.608 4.340 -0.026 0.000 0.265 272 L C -2.095 174.719 176.870 -0.094 0.000 1.143 272 L CA -2.067 52.629 54.840 -0.239 0.000 0.809 272 L CB 0.484 42.218 42.059 -0.542 0.000 1.124 272 L HN -0.151 nan 8.230 nan 0.000 0.456 273 P HA -0.063 nan 4.420 nan 0.000 0.265 273 P C 0.264 177.605 177.300 0.067 0.000 1.193 273 P CA 0.110 63.218 63.100 0.012 0.000 0.765 273 P CB 0.480 32.169 31.700 -0.018 0.000 0.823 274 E N 2.685 122.916 120.200 0.052 0.000 2.171 274 E HA -0.221 4.113 4.350 -0.026 0.000 0.197 274 E C 0.097 176.718 176.600 0.035 0.000 0.997 274 E CA 1.063 57.491 56.400 0.048 0.000 0.810 274 E CB 0.013 29.726 29.700 0.021 0.000 0.738 274 E HN 0.355 nan 8.360 nan 0.000 0.467 275 N N -0.007 118.699 118.700 0.009 0.000 2.480 275 N HA 0.013 4.738 4.740 -0.026 0.000 0.281 275 N C 0.292 175.740 175.510 -0.104 0.000 1.381 275 N CA -0.095 52.916 53.050 -0.066 0.000 0.903 275 N CB 0.408 38.870 38.487 -0.043 0.000 1.274 275 N HN 0.316 nan 8.380 nan 0.000 0.505 276 Y N 0.538 120.779 120.300 -0.098 0.000 2.256 276 Y HA -0.013 4.521 4.550 -0.026 0.000 0.288 276 Y C 1.987 177.901 175.900 0.023 0.000 1.155 276 Y CA 1.173 59.147 58.100 -0.209 0.000 1.203 276 Y CB -0.063 38.151 38.460 -0.411 0.000 0.980 276 Y HN -0.118 nan 8.280 nan 0.000 0.530 277 K N 0.378 120.227 120.400 -0.918 0.000 2.365 277 K HA -0.128 4.176 4.320 -0.026 0.000 0.199 277 K C 0.871 177.353 176.600 -0.197 0.000 1.045 277 K CA 1.060 56.985 56.287 -0.604 0.000 0.962 277 K CB -0.127 31.957 32.500 -0.693 0.000 0.759 277 K HN 0.363 nan 8.250 nan 0.000 0.469 278 D N 1.301 121.621 120.400 -0.133 0.000 2.218 278 D HA -0.148 4.476 4.640 -0.026 0.000 0.204 278 D C 0.911 177.220 176.300 0.014 0.000 0.976 278 D CA 1.069 55.042 54.000 -0.045 0.000 0.853 278 D CB -0.016 40.769 40.800 -0.026 0.000 0.939 278 D HN 0.238 nan 8.370 nan 0.000 0.481 279 D N -0.548 119.906 120.400 0.090 0.000 2.349 279 D HA 0.006 4.630 4.640 -0.026 0.000 0.215 279 D C 1.844 178.179 176.300 0.059 0.000 1.016 279 D CA 0.034 54.099 54.000 0.109 0.000 0.870 279 D CB 0.136 41.074 40.800 0.229 0.000 0.917 279 D HN 0.167 nan 8.370 nan 0.000 0.524 280 M N 0.789 120.419 119.600 0.050 0.000 2.296 280 M HA -0.087 4.377 4.480 -0.026 0.000 0.265 280 M C 2.237 178.531 176.300 -0.010 0.000 1.064 280 M CA 0.791 56.099 55.300 0.013 0.000 1.109 280 M CB -0.654 31.946 32.600 0.001 0.000 1.396 280 M HN 0.006 nan 8.290 nan 0.000 0.430 281 S N -0.015 115.680 115.700 -0.008 0.000 2.383 281 S HA -0.125 4.330 4.470 -0.026 0.000 0.227 281 S C 1.641 176.233 174.600 -0.014 0.000 1.026 281 S CA 1.132 59.325 58.200 -0.011 0.000 0.981 281 S CB -0.281 62.913 63.200 -0.010 0.000 0.818 281 S HN 0.407 nan 8.310 nan 0.000 0.472 282 E N 1.467 121.661 120.200 -0.011 0.000 2.107 282 E HA 0.175 4.510 4.350 -0.026 0.000 0.191 282 E C 1.870 178.457 176.600 -0.022 0.000 0.982 282 E CA 0.880 57.270 56.400 -0.016 0.000 0.809 282 E CB -0.442 29.251 29.700 -0.011 0.000 0.756 282 E HN 0.587 nan 8.360 nan 0.000 0.459 283 I N 1.149 121.706 120.570 -0.021 0.000 2.454 283 I HA -0.264 3.891 4.170 -0.026 0.000 0.254 283 I C 1.593 177.699 176.117 -0.018 0.000 1.156 283 I CA 1.062 62.353 61.300 -0.015 0.000 1.433 283 I CB -0.198 37.777 38.000 -0.041 0.000 1.082 283 I HN 0.125 nan 8.210 nan 0.000 0.432 284 Q N 0.832 120.610 119.800 -0.037 0.000 2.431 284 Q HA -0.073 4.252 4.340 -0.026 0.000 0.210 284 Q C 0.344 176.305 176.000 -0.065 0.000 0.958 284 Q CA -0.014 55.754 55.803 -0.059 0.000 0.957 284 Q CB -0.267 28.448 28.738 -0.038 0.000 1.007 284 Q HN 0.317 nan 8.270 nan 0.000 0.511 285 E N 2.731 122.898 120.200 -0.055 0.000 2.652 285 E HA -0.122 4.212 4.350 -0.026 0.000 0.255 285 E C -0.293 176.261 176.600 -0.076 0.000 0.952 285 E CA 0.328 56.689 56.400 -0.064 0.000 0.947 285 E CB 0.374 30.020 29.700 -0.090 0.000 0.912 285 E HN -0.033 nan 8.360 nan 0.000 0.489 286 K N 5.735 126.100 120.400 -0.059 0.000 2.472 286 K HA 0.042 4.346 4.320 -0.026 0.000 0.280 286 K C 0.161 176.732 176.600 -0.049 0.000 1.028 286 K CA -0.117 56.139 56.287 -0.051 0.000 1.045 286 K CB 0.017 32.514 32.500 -0.004 0.000 0.902 286 K HN 0.626 nan 8.250 nan 0.000 0.478 287 I N 0.486 121.019 120.570 -0.061 0.000 2.947 287 I HA 0.284 4.438 4.170 -0.026 0.000 0.314 287 I C -0.115 176.020 176.117 0.030 0.000 1.028 287 I CA -0.829 60.445 61.300 -0.045 0.000 1.077 287 I CB 1.596 39.557 38.000 -0.065 0.000 1.274 287 I HN 0.525 nan 8.210 nan 0.000 0.485 288 D N 1.513 121.926 120.400 0.022 0.000 2.379 288 D HA 0.194 4.819 4.640 -0.026 0.000 0.218 288 D C -0.210 176.303 176.300 0.354 0.000 1.006 288 D CA 1.240 55.358 54.000 0.197 0.000 0.893 288 D CB 0.579 41.549 40.800 0.284 0.000 1.019 288 D HN 0.546 nan 8.370 nan 0.000 0.503 289 F N -1.246 118.801 119.950 0.162 0.000 2.693 289 F HA 0.564 5.076 4.527 -0.025 0.000 0.309 289 F C -1.383 174.532 175.800 0.192 0.000 1.129 289 F CA -1.431 56.700 58.000 0.218 0.000 0.948 289 F CB 1.083 40.294 39.000 0.351 0.000 1.315 289 F HN -0.410 nan 8.300 nan 0.000 0.447 290 V N 1.943 122.082 119.914 0.374 0.000 2.398 290 V HA 0.734 4.838 4.120 -0.026 0.000 0.286 290 V C 0.376 176.700 176.094 0.384 0.000 1.026 290 V CA -0.413 62.044 62.300 0.262 0.000 0.868 290 V CB 1.305 33.288 31.823 0.266 0.000 0.982 290 V HN 1.136 nan 8.190 nan 0.000 0.443 291 G N 5.250 114.194 108.800 0.241 0.000 2.322 291 G HA2 0.636 4.580 3.960 -0.026 0.000 0.309 291 G HA3 0.636 4.580 3.960 -0.026 0.000 0.309 291 G C -0.835 174.162 174.900 0.161 0.000 1.121 291 G CA -0.463 44.785 45.100 0.247 0.000 0.886 291 G HN 0.587 nan 8.290 nan 0.000 0.447 292 L N 2.607 123.964 121.223 0.223 0.000 2.322 292 L HA 0.410 4.735 4.340 -0.026 0.000 0.281 292 L C -0.576 176.421 176.870 0.212 0.000 1.014 292 L CA -1.193 53.800 54.840 0.254 0.000 0.815 292 L CB 1.847 44.075 42.059 0.282 0.000 1.247 292 L HN 0.370 nan 8.230 nan 0.000 0.421 293 N N 1.914 120.739 118.700 0.208 0.000 2.456 293 N HA 0.522 5.247 4.740 -0.026 0.000 0.296 293 N C -1.385 174.269 175.510 0.240 0.000 1.102 293 N CA -0.327 52.814 53.050 0.151 0.000 0.924 293 N CB 1.970 40.541 38.487 0.141 0.000 1.186 293 N HN 0.444 nan 8.380 nan 0.000 0.492 294 Y N 0.671 120.935 120.300 -0.061 0.000 2.482 294 Y HA 0.326 4.860 4.550 -0.027 0.000 0.334 294 Y C -1.129 174.664 175.900 -0.179 0.000 1.091 294 Y CA -0.514 57.599 58.100 0.022 0.000 1.027 294 Y CB 0.746 39.300 38.460 0.157 0.000 1.306 294 Y HN 0.595 nan 8.280 nan 0.000 0.446 295 Y N 1.794 121.629 120.300 -0.775 0.000 2.731 295 Y HA 0.419 4.954 4.550 -0.025 0.000 0.269 295 Y C 0.724 176.327 175.900 -0.496 0.000 1.156 295 Y CA 0.572 58.453 58.100 -0.366 0.000 1.191 295 Y CB 1.103 39.453 38.460 -0.183 0.000 1.382 295 Y HN 0.501 nan 8.280 nan 0.000 0.477 296 S N -0.934 114.331 115.700 -0.726 0.000 2.625 296 S HA 0.750 5.204 4.470 -0.026 0.000 0.271 296 S C -0.802 173.586 174.600 -0.353 0.000 1.161 296 S CA -0.228 57.764 58.200 -0.346 0.000 0.820 296 S CB 1.407 64.401 63.200 -0.343 0.000 1.137 296 S HN 0.337 nan 8.310 nan 0.000 0.470 297 G N 1.023 109.658 108.800 -0.276 0.000 2.498 297 G HA2 0.718 4.662 3.960 -0.026 0.000 0.312 297 G HA3 0.718 4.662 3.960 -0.026 0.000 0.312 297 G C -1.780 172.780 174.900 -0.566 0.000 1.230 297 G CA -0.421 44.525 45.100 -0.257 0.000 0.968 297 G HN 0.690 nan 8.290 nan 0.000 0.481 298 H N 0.485 119.480 119.070 -0.124 0.000 2.856 298 H HA 0.278 4.819 4.556 -0.026 0.000 0.355 298 H C -1.204 174.154 175.328 0.049 0.000 1.079 298 H CA -0.628 55.465 56.048 0.075 0.000 1.240 298 H CB 2.497 32.465 29.762 0.342 0.000 1.701 298 H HN 0.411 nan 8.280 nan 0.000 0.527 299 L N 4.283 125.621 121.223 0.192 0.000 2.305 299 L HA 0.366 4.690 4.340 -0.026 0.000 0.281 299 L C -0.184 176.756 176.870 0.116 0.000 1.085 299 L CA -0.265 54.634 54.840 0.099 0.000 0.813 299 L CB 0.634 42.738 42.059 0.075 0.000 1.157 299 L HN 0.481 nan 8.230 nan 0.000 0.436 300 V N 2.315 122.244 119.914 0.025 0.000 3.102 300 V HA 0.903 5.007 4.120 -0.026 0.000 0.312 300 V C -1.048 175.017 176.094 -0.049 0.000 1.135 300 V CA -0.856 61.397 62.300 -0.079 0.000 1.022 300 V CB 1.964 33.650 31.823 -0.227 0.000 1.056 300 V HN 0.938 nan 8.190 nan 0.000 0.436 301 K N 1.603 121.964 120.400 -0.066 0.000 2.551 301 K HA 0.642 4.946 4.320 -0.026 0.000 0.269 301 K C -1.140 175.465 176.600 0.007 0.000 0.949 301 K CA -0.706 55.580 56.287 -0.001 0.000 0.849 301 K CB 2.051 34.562 32.500 0.018 0.000 1.411 301 K HN 0.722 nan 8.250 nan 0.000 0.432 302 F N 1.879 121.779 119.950 -0.084 0.000 2.539 302 F HA 0.325 4.836 4.527 -0.027 0.000 0.340 302 F C -0.365 175.390 175.800 -0.075 0.000 1.185 302 F CA 1.171 59.115 58.000 -0.093 0.000 1.333 302 F CB 0.776 39.730 39.000 -0.076 0.000 1.152 302 F HN 0.802 nan 8.300 nan 0.000 0.602 303 D N 4.334 124.075 120.400 -1.097 0.000 2.104 303 D HA 0.138 4.763 4.640 -0.026 0.000 0.144 303 D C -3.081 172.762 176.300 -0.762 0.000 1.137 303 D CA -1.032 52.558 54.000 -0.684 0.000 1.014 303 D CB 0.741 41.351 40.800 -0.317 0.000 2.540 303 D HN 0.077 nan 8.370 nan 0.000 0.548 304 P HA 0.451 nan 4.420 nan 0.000 0.261 304 P C -0.010 177.154 177.300 -0.227 0.000 1.203 304 P CA 1.717 64.593 63.100 -0.373 0.000 0.767 304 P CB 0.024 31.599 31.700 -0.208 0.000 0.785 309 K N -1.248 118.939 120.400 -0.354 0.000 3.230 309 K HA -0.158 4.146 4.320 -0.026 0.000 0.285 309 K C -0.530 175.826 176.600 -0.406 0.000 1.196 309 K CA 1.221 57.264 56.287 -0.406 0.000 0.838 309 K CB -1.776 30.533 32.500 -0.319 0.000 1.262 309 K HN 0.702 nan 8.250 nan 0.000 0.492 310 V N 0.928 120.649 119.914 -0.321 0.000 2.668 310 V HA 0.378 4.482 4.120 -0.026 0.000 0.304 310 V C -0.221 175.747 176.094 -0.211 0.000 1.071 310 V CA -0.480 61.664 62.300 -0.260 0.000 0.894 310 V CB 2.006 33.673 31.823 -0.260 0.000 1.008 310 V HN 0.287 nan 8.190 nan 0.000 0.425 311 S N 3.848 119.439 115.700 -0.183 0.000 2.536 311 S HA 0.845 5.299 4.470 -0.026 0.000 0.298 311 S C -0.821 173.716 174.600 -0.104 0.000 1.083 311 S CA -0.633 57.521 58.200 -0.077 0.000 0.995 311 S CB 1.544 64.739 63.200 -0.008 0.000 1.058 311 S HN 0.281 nan 8.310 nan 0.000 0.488 312 F N 1.300 121.269 119.950 0.031 0.000 2.410 312 F HA 0.507 5.018 4.527 -0.027 0.000 0.334 312 F C 0.671 176.509 175.800 0.064 0.000 1.134 312 F CA -0.519 57.524 58.000 0.072 0.000 1.227 312 F CB 1.184 40.239 39.000 0.093 0.000 1.194 312 F HN 0.570 nan 8.300 nan 0.000 0.571 313 V N 1.206 121.268 119.914 0.247 0.000 2.577 313 V HA 0.454 4.558 4.120 -0.026 0.000 0.303 313 V C -0.558 175.638 176.094 0.169 0.000 1.042 313 V CA -0.776 61.623 62.300 0.165 0.000 0.872 313 V CB 1.462 33.344 31.823 0.098 0.000 0.998 313 V HN 0.858 nan 8.190 nan 0.000 0.423 314 E N 5.620 125.906 120.200 0.144 0.000 2.398 314 E HA 0.437 4.772 4.350 -0.026 0.000 0.263 314 E C -0.134 176.526 176.600 0.100 0.000 1.046 314 E CA -0.475 56.002 56.400 0.128 0.000 0.908 314 E CB 0.702 30.465 29.700 0.106 0.000 0.963 314 E HN 0.907 nan 8.360 nan 0.000 0.431 315 R N 2.599 123.155 120.500 0.094 0.000 2.808 315 R HA 0.318 4.642 4.340 -0.026 0.000 0.272 315 R C -0.888 175.456 176.300 0.073 0.000 0.995 315 R CA -0.966 55.179 56.100 0.075 0.000 0.917 315 R CB 0.844 31.184 30.300 0.067 0.000 1.217 315 R HN 0.363 nan 8.270 nan 0.000 0.471 316 D N 1.618 122.057 120.400 0.064 0.000 2.458 316 D HA 0.282 4.907 4.640 -0.026 0.000 0.243 316 D C -0.513 175.830 176.300 0.071 0.000 1.146 316 D CA 0.659 54.697 54.000 0.064 0.000 0.877 316 D CB 0.546 41.378 40.800 0.054 0.000 1.176 316 D HN 0.413 nan 8.370 nan 0.000 0.461 317 L N 2.923 124.195 121.223 0.082 0.000 2.921 317 L HA 0.190 4.514 4.340 -0.026 0.000 0.261 317 L C -2.403 174.534 176.870 0.112 0.000 0.984 317 L CA -1.587 53.309 54.840 0.094 0.000 0.951 317 L CB 2.175 44.294 42.059 0.100 0.000 1.495 317 L HN 0.266 nan 8.230 nan 0.000 0.414 318 P HA 0.171 nan 4.420 nan 0.000 0.266 318 P C -1.403 176.012 177.300 0.191 0.000 1.186 318 P CA 0.120 63.317 63.100 0.162 0.000 0.767 318 P CB 0.426 32.239 31.700 0.188 0.000 0.820 319 K N -0.092 120.429 120.400 0.200 0.000 2.482 319 K HA 0.536 4.840 4.320 -0.026 0.000 0.257 319 K C 0.122 176.815 176.600 0.155 0.000 0.969 319 K CA -0.726 55.664 56.287 0.173 0.000 0.842 319 K CB 1.689 34.260 32.500 0.118 0.000 1.359 319 K HN 0.470 nan 8.250 nan 0.000 0.441 320 T N -2.115 112.425 114.554 -0.023 0.000 2.852 320 T HA 0.413 4.748 4.350 -0.026 0.000 0.281 320 T C 1.196 175.701 174.700 -0.325 0.000 0.993 320 T CA -0.212 61.656 62.100 -0.388 0.000 0.933 320 T CB 1.149 69.590 68.868 -0.712 0.000 1.187 320 T HN 0.506 nan 8.240 nan 0.000 0.559 321 A N 0.076 122.607 122.820 -0.482 0.000 2.178 321 A HA 0.032 4.337 4.320 -0.026 0.000 0.218 321 A C 2.114 179.476 177.584 -0.369 0.000 1.157 321 A CA 0.969 52.813 52.037 -0.321 0.000 0.689 321 A CB -0.907 17.904 19.000 -0.314 0.000 0.787 321 A HN 0.740 nan 8.150 nan 0.000 0.465 322 M N -1.978 117.274 119.600 -0.580 0.000 2.541 322 M HA 0.158 4.622 4.480 -0.026 0.000 0.252 322 M C 1.556 177.587 176.300 -0.448 0.000 1.125 322 M CA 0.988 55.858 55.300 -0.716 0.000 1.091 322 M CB -0.779 30.824 32.600 -1.662 0.000 1.420 322 M HN 0.761 nan 8.290 nan 0.000 0.486 323 G N -0.214 108.442 108.800 -0.240 0.000 2.157 323 G HA2 -0.186 3.758 3.960 -0.026 0.000 0.248 323 G HA3 -0.186 3.758 3.960 -0.026 0.000 0.248 323 G C -0.514 174.482 174.900 0.159 0.000 0.979 323 G CA -0.319 44.772 45.100 -0.016 0.000 0.650 323 G HN 0.385 nan 8.290 nan 0.000 0.529 324 W N 1.878 123.171 121.300 -0.010 0.000 2.287 324 W HA 0.587 5.230 4.660 -0.028 0.000 0.313 324 W C 0.630 177.161 176.519 0.021 0.000 1.267 324 W CA -1.457 55.886 57.345 -0.003 0.000 1.201 324 W CB 0.171 29.631 29.460 -0.000 0.000 1.196 324 W HN 0.242 nan 8.180 nan 0.000 0.536 325 E N 2.708 123.034 120.200 0.210 0.000 2.316 325 E HA 0.177 4.511 4.350 -0.026 0.000 0.275 325 E C -0.115 176.621 176.600 0.226 0.000 1.029 325 E CA -0.253 56.247 56.400 0.166 0.000 0.871 325 E CB 0.959 30.709 29.700 0.084 0.000 1.022 325 E HN 0.218 nan 8.360 nan 0.000 0.418 326 I N 3.438 124.179 120.570 0.285 0.000 2.308 326 I HA 0.063 4.217 4.170 -0.026 0.000 0.293 326 I C -0.478 175.792 176.117 0.255 0.000 1.078 326 I CA -0.363 61.157 61.300 0.366 0.000 1.292 326 I CB 0.349 38.598 38.000 0.415 0.000 1.423 326 I HN 0.221 nan 8.210 nan 0.000 0.493 327 V N 8.400 128.486 119.914 0.286 0.000 2.383 327 V HA 0.179 4.284 4.120 -0.026 0.000 0.261 327 V C -1.765 174.444 176.094 0.191 0.000 0.987 327 V CA -0.973 61.468 62.300 0.235 0.000 0.853 327 V CB 0.993 32.992 31.823 0.293 0.000 1.095 327 V HN 0.540 nan 8.190 nan 0.000 0.461 328 P HA -0.189 nan 4.420 nan 0.000 0.217 328 P C 1.603 178.758 177.300 -0.241 0.000 1.148 328 P CA 1.162 63.907 63.100 -0.593 0.000 0.828 328 P CB 0.292 31.659 31.700 -0.556 0.000 0.783 329 E N -0.176 119.980 120.200 -0.074 0.000 2.478 329 E HA -0.065 4.269 4.350 -0.026 0.000 0.198 329 E C 1.896 178.421 176.600 -0.126 0.000 1.046 329 E CA 1.297 57.679 56.400 -0.030 0.000 0.870 329 E CB -1.321 28.393 29.700 0.024 0.000 0.818 329 E HN 0.200 nan 8.360 nan 0.000 0.527 330 G N 1.702 110.401 108.800 -0.169 0.000 2.443 330 G HA2 -0.177 3.767 3.960 -0.026 0.000 0.219 330 G HA3 -0.177 3.767 3.960 -0.026 0.000 0.219 330 G C 1.545 176.036 174.900 -0.681 0.000 1.131 330 G CA 0.439 45.285 45.100 -0.424 0.000 0.775 330 G HN 0.358 nan 8.290 nan 0.000 0.547 331 I N -0.805 119.351 120.570 -0.690 0.000 2.928 331 I HA 0.044 4.198 4.170 -0.026 0.000 0.266 331 I C 2.194 178.263 176.117 -0.079 0.000 1.234 331 I CA 0.583 61.597 61.300 -0.476 0.000 1.483 331 I CB 0.122 38.071 38.000 -0.084 0.000 1.097 331 I HN 0.357 nan 8.210 nan 0.000 0.455 332 Y N -0.606 119.608 120.300 -0.144 0.000 2.301 332 Y HA -0.183 4.352 4.550 -0.025 0.000 0.295 332 Y C 2.104 177.957 175.900 -0.077 0.000 1.119 332 Y CA 1.002 59.059 58.100 -0.072 0.000 1.162 332 Y CB -0.769 37.660 38.460 -0.051 0.000 1.046 332 Y HN 0.272 nan 8.280 nan 0.000 0.538 333 W N 0.869 121.907 121.300 -0.436 0.000 2.321 333 W HA -0.275 4.368 4.660 -0.027 0.000 0.306 333 W C 1.942 178.261 176.519 -0.334 0.000 1.217 333 W CA 2.394 59.422 57.345 -0.528 0.000 1.257 333 W CB -0.318 28.703 29.460 -0.732 0.000 1.145 333 W HN 0.245 nan 8.180 nan 0.000 0.509 334 I N 0.132 120.743 120.570 0.067 0.000 2.500 334 I HA -0.167 3.987 4.170 -0.026 0.000 0.252 334 I C 2.165 178.272 176.117 -0.016 0.000 1.142 334 I CA 1.455 62.861 61.300 0.177 0.000 1.451 334 I CB -0.530 37.685 38.000 0.357 0.000 1.093 334 I HN -0.011 nan 8.210 nan 0.000 0.430 335 L N -0.203 120.959 121.223 -0.102 0.000 2.109 335 L HA -0.145 4.180 4.340 -0.026 0.000 0.207 335 L C 2.443 179.178 176.870 -0.225 0.000 1.086 335 L CA 0.907 55.680 54.840 -0.111 0.000 0.760 335 L CB -0.644 41.389 42.059 -0.043 0.000 0.910 335 L HN 0.067 nan 8.230 nan 0.000 0.437 336 K N 0.198 120.358 120.400 -0.400 0.000 2.031 336 K HA -0.150 4.154 4.320 -0.026 0.000 0.205 336 K C 2.109 178.457 176.600 -0.421 0.000 1.049 336 K CA 1.072 57.086 56.287 -0.456 0.000 0.939 336 K CB -0.213 31.863 32.500 -0.708 0.000 0.717 336 K HN -0.016 nan 8.250 nan 0.000 0.438 337 K N 1.266 121.330 120.400 -0.559 0.000 2.063 337 K HA -0.093 4.212 4.320 -0.026 0.000 0.208 337 K C 2.002 178.511 176.600 -0.152 0.000 1.048 337 K CA 0.825 56.820 56.287 -0.488 0.000 0.928 337 K CB -0.573 31.395 32.500 -0.888 0.000 0.713 337 K HN -0.060 nan 8.250 nan 0.000 0.442 338 V N 0.739 120.565 119.914 -0.145 0.000 2.427 338 V HA -0.214 3.890 4.120 -0.026 0.000 0.248 338 V C 2.267 178.245 176.094 -0.194 0.000 1.051 338 V CA 1.954 64.079 62.300 -0.292 0.000 1.048 338 V CB -0.290 31.177 31.823 -0.593 0.000 0.666 338 V HN 0.411 nan 8.190 nan 0.000 0.456 339 K N -0.342 119.948 120.400 -0.183 0.000 2.057 339 K HA -0.216 4.089 4.320 -0.026 0.000 0.206 339 K C 2.026 178.525 176.600 -0.168 0.000 1.050 339 K CA 2.023 58.217 56.287 -0.155 0.000 0.935 339 K CB -0.178 32.238 32.500 -0.140 0.000 0.715 339 K HN 0.609 nan 8.250 nan 0.000 0.439 340 E N 0.258 120.343 120.200 -0.191 0.000 2.077 340 E HA -0.179 4.155 4.350 -0.026 0.000 0.193 340 E C 1.888 178.355 176.600 -0.222 0.000 0.989 340 E CA 1.474 57.760 56.400 -0.190 0.000 0.800 340 E CB 0.132 29.708 29.700 -0.207 0.000 0.746 340 E HN 0.428 nan 8.360 nan 0.000 0.452 341 E N -0.852 119.182 120.200 -0.276 0.000 2.102 341 E HA -0.071 4.264 4.350 -0.026 0.000 0.190 341 E C 1.005 177.140 176.600 -0.775 0.000 0.971 341 E CA 0.775 56.860 56.400 -0.524 0.000 0.821 341 E CB 0.256 29.626 29.700 -0.551 0.000 0.777 341 E HN 0.301 nan 8.360 nan 0.000 0.460 342 Y N -0.818 119.384 120.300 -0.163 0.000 2.423 342 Y HA 0.229 4.763 4.550 -0.027 0.000 0.257 342 Y C 0.381 175.990 175.900 -0.485 0.000 1.087 342 Y CA -0.510 57.360 58.100 -0.384 0.000 1.258 342 Y CB 0.537 38.713 38.460 -0.473 0.000 1.237 342 Y HN -0.137 nan 8.280 nan 0.000 0.517 343 N N 1.258 119.837 118.700 -0.201 0.000 2.714 343 N HA -0.120 4.604 4.740 -0.026 0.000 0.253 343 N C -2.873 172.551 175.510 -0.144 0.000 1.024 343 N CA 0.304 53.261 53.050 -0.155 0.000 0.726 343 N CB -0.449 37.964 38.487 -0.123 0.000 0.908 343 N HN 0.188 nan 8.380 nan 0.000 0.542 344 P HA 0.147 nan 4.420 nan 0.000 0.271 344 P C -1.571 175.773 177.300 0.073 0.000 1.218 344 P CA -0.963 62.149 63.100 0.020 0.000 0.780 344 P CB 0.432 32.190 31.700 0.096 0.000 0.901 345 P HA -0.075 nan 4.420 nan 0.000 0.216 345 P C 0.033 177.398 177.300 0.110 0.000 1.153 345 P CA 1.515 64.683 63.100 0.114 0.000 0.848 345 P CB 0.500 32.287 31.700 0.145 0.000 0.787 346 E N -0.993 119.308 120.200 0.168 0.000 2.293 346 E HA 0.507 4.841 4.350 -0.026 0.000 0.270 346 E C -1.222 175.491 176.600 0.189 0.000 0.879 346 E CA -0.960 55.523 56.400 0.138 0.000 0.756 346 E CB 3.001 32.816 29.700 0.193 0.000 1.208 346 E HN -0.281 nan 8.360 nan 0.000 0.428 347 V N 2.171 122.117 119.914 0.052 0.000 2.823 347 V HA 0.490 4.595 4.120 -0.026 0.000 0.312 347 V C -1.324 174.743 176.094 -0.046 0.000 1.072 347 V CA -0.832 61.539 62.300 0.118 0.000 0.937 347 V CB 1.240 33.108 31.823 0.075 0.000 1.013 347 V HN 0.594 nan 8.190 nan 0.000 0.430 348 Y N 2.237 122.639 120.300 0.170 0.000 2.512 348 Y HA 0.572 5.106 4.550 -0.027 0.000 0.348 348 Y C -0.132 175.861 175.900 0.155 0.000 0.990 348 Y CA -1.054 57.117 58.100 0.119 0.000 1.033 348 Y CB 1.927 40.428 38.460 0.069 0.000 1.259 348 Y HN 0.338 nan 8.280 nan 0.000 0.461 349 I N 2.823 123.589 120.570 0.326 0.000 2.308 349 I HA 0.071 4.226 4.170 -0.026 0.000 0.293 349 I C 1.055 177.297 176.117 0.207 0.000 1.078 349 I CA 0.089 61.544 61.300 0.258 0.000 1.292 349 I CB 0.662 38.843 38.000 0.303 0.000 1.423 349 I HN 0.832 nan 8.210 nan 0.000 0.493 350 T N 2.321 116.954 114.554 0.132 0.000 3.065 350 T HA 0.233 4.567 4.350 -0.026 0.000 0.252 350 T C 0.533 175.245 174.700 0.021 0.000 1.099 350 T CA 0.151 62.247 62.100 -0.007 0.000 1.063 350 T CB 0.347 69.168 68.868 -0.078 0.000 0.948 350 T HN 0.566 nan 8.240 nan 0.000 0.506 351 E N 0.843 121.064 120.200 0.035 0.000 2.347 351 E HA 0.423 4.757 4.350 -0.026 0.000 0.285 351 E C -1.542 174.978 176.600 -0.134 0.000 0.925 351 E CA -0.716 55.714 56.400 0.049 0.000 0.779 351 E CB 1.819 31.557 29.700 0.064 0.000 1.233 351 E HN 0.202 nan 8.360 nan 0.000 0.414 352 N N 1.800 120.430 118.700 -0.116 0.000 2.452 352 N HA 0.574 5.298 4.740 -0.026 0.000 0.277 352 N C -1.306 174.283 175.510 0.131 0.000 1.078 352 N CA -0.223 52.733 53.050 -0.157 0.000 0.947 352 N CB 2.186 40.693 38.487 0.032 0.000 1.655 352 N HN 0.661 nan 8.380 nan 0.000 0.490 353 G N 0.768 109.701 108.800 0.221 0.000 2.430 353 G HA2 0.730 4.674 3.960 -0.026 0.000 0.300 353 G HA3 0.730 4.674 3.960 -0.026 0.000 0.300 353 G C -2.112 172.799 174.900 0.018 0.000 1.330 353 G CA -0.064 45.250 45.100 0.357 0.000 0.813 353 G HN 0.712 nan 8.290 nan 0.000 0.487 354 A N -1.386 121.298 122.820 -0.228 0.000 2.587 354 A HA 1.012 5.316 4.320 -0.026 0.000 0.293 354 A C -0.359 176.634 177.584 -0.984 0.000 1.087 354 A CA 0.154 51.744 52.037 -0.745 0.000 0.692 354 A CB 1.449 19.707 19.000 -1.236 0.000 1.291 354 A HN 2.410 nan 8.150 nan 0.000 0.407 355 A N 0.619 122.577 122.820 -1.438 0.000 2.304 355 A HA 0.859 5.163 4.320 -0.026 0.000 0.323 355 A C -1.236 175.693 177.584 -1.091 0.000 1.195 355 A CA -0.201 51.066 52.037 -1.283 0.000 0.826 355 A CB 0.076 18.226 19.000 -1.416 0.000 1.184 355 A HN 0.842 nan 8.150 nan 0.000 0.496 356 F N 0.034 119.803 119.950 -0.302 0.000 2.601 356 F HA 0.321 4.832 4.527 -0.026 0.000 0.309 356 F C -0.624 175.113 175.800 -0.106 0.000 1.089 356 F CA -1.234 56.665 58.000 -0.169 0.000 0.940 356 F CB 2.007 40.941 39.000 -0.111 0.000 1.273 356 F HN 0.693 nan 8.300 nan 0.000 0.450 357 D N 0.729 121.214 120.400 0.142 0.000 2.367 357 D HA 0.132 4.756 4.640 -0.026 0.000 0.255 357 D C -0.856 175.513 176.300 0.114 0.000 1.300 357 D CA -0.263 53.793 54.000 0.094 0.000 0.959 357 D CB -0.083 40.757 40.800 0.066 0.000 1.064 357 D HN 0.190 nan 8.370 nan 0.000 0.509 358 D N 1.311 121.800 120.400 0.149 0.000 2.304 358 D HA 0.278 4.902 4.640 -0.026 0.000 0.247 358 D C -0.357 176.035 176.300 0.154 0.000 1.089 358 D CA -0.481 53.617 54.000 0.164 0.000 0.910 358 D CB 2.230 43.189 40.800 0.266 0.000 1.199 358 D HN 0.245 nan 8.370 nan 0.000 0.426 359 V N 1.465 121.380 119.914 0.001 0.000 2.760 359 V HA 0.239 4.343 4.120 -0.026 0.000 0.309 359 V C -0.865 175.076 176.094 -0.254 0.000 1.077 359 V CA -0.706 61.542 62.300 -0.087 0.000 0.910 359 V CB 2.135 33.938 31.823 -0.033 0.000 1.008 359 V HN 0.286 nan 8.190 nan 0.000 0.424 360 V N 6.549 126.247 119.914 -0.360 0.000 2.387 360 V HA 0.361 4.466 4.120 -0.026 0.000 0.260 360 V C 0.812 176.784 176.094 -0.203 0.000 1.054 360 V CA 0.219 62.300 62.300 -0.366 0.000 0.967 360 V CB 0.369 31.952 31.823 -0.399 0.000 1.036 360 V HN 1.044 nan 8.190 nan 0.000 0.481 361 S N 3.242 118.833 115.700 -0.182 0.000 2.608 361 S HA 0.374 4.828 4.470 -0.026 0.000 0.261 361 S C 1.627 176.184 174.600 -0.072 0.000 1.314 361 S CA 0.154 58.298 58.200 -0.092 0.000 0.992 361 S CB 0.932 64.113 63.200 -0.033 0.000 0.935 361 S HN 0.977 nan 8.310 nan 0.000 0.564 362 E N 0.948 121.128 120.200 -0.033 0.000 2.169 362 E HA -0.279 4.056 4.350 -0.026 0.000 0.202 362 E C 1.241 177.825 176.600 -0.025 0.000 1.016 362 E CA 1.967 58.352 56.400 -0.025 0.000 0.817 362 E CB -1.681 nan 29.700 nan 0.000 0.736 362 E HN 0.988 nan 8.360 nan 0.000 0.462 363 D N -1.816 118.577 120.400 -0.011 0.000 2.378 363 D HA 0.250 4.874 4.640 -0.026 0.000 0.227 363 D C 1.432 177.708 176.300 -0.039 0.000 1.012 363 D CA 0.938 54.936 54.000 -0.004 0.000 0.905 363 D CB -0.412 40.419 40.800 0.053 0.000 0.895 363 D HN 0.958 nan 8.370 nan 0.000 0.532 364 G N -0.234 108.519 108.800 -0.078 0.000 2.155 364 G HA2 -0.368 3.577 3.960 -0.026 0.000 0.257 364 G HA3 -0.368 3.577 3.960 -0.026 0.000 0.257 364 G C 0.307 175.126 174.900 -0.136 0.000 0.983 364 G CA 0.285 45.325 45.100 -0.101 0.000 0.676 364 G HN 0.624 nan 8.290 nan 0.000 0.528 365 R N -1.206 119.178 120.500 -0.194 0.000 2.873 365 R HA 0.722 5.046 4.340 -0.026 0.000 0.264 365 R C -0.425 175.605 176.300 -0.450 0.000 1.026 365 R CA -0.552 55.386 56.100 -0.270 0.000 1.002 365 R CB 1.863 32.005 30.300 -0.264 0.000 1.174 365 R HN 0.185 nan 8.270 nan 0.000 0.488 366 V N 3.728 123.413 119.914 -0.383 0.000 2.326 366 V HA 0.289 4.393 4.120 -0.026 0.000 0.281 366 V C -0.693 175.249 176.094 -0.252 0.000 1.015 366 V CA -0.788 61.315 62.300 -0.328 0.000 0.823 366 V CB 1.159 32.856 31.823 -0.210 0.000 1.009 366 V HN 0.720 nan 8.190 nan 0.000 0.436 367 H N 4.310 123.373 119.070 -0.011 0.000 2.914 367 H HA 0.236 4.776 4.556 -0.027 0.000 0.264 367 H C -0.191 175.123 175.328 -0.023 0.000 1.433 367 H CA -0.698 55.350 56.048 -0.001 0.000 1.342 367 H CB 0.349 30.103 29.762 -0.013 0.000 1.582 367 H HN 0.750 nan 8.280 nan 0.000 0.525 368 D N 1.872 122.314 120.400 0.071 0.000 2.639 368 D HA -0.022 4.603 4.640 -0.026 0.000 0.233 368 D C 1.206 177.479 176.300 -0.045 0.000 1.161 368 D CA -0.589 53.413 54.000 0.003 0.000 1.003 368 D CB 0.834 41.656 40.800 0.037 0.000 1.034 368 D HN 0.197 nan 8.370 nan 0.000 0.514 369 Q N 2.171 121.929 119.800 -0.069 0.000 2.135 369 Q HA -0.258 4.066 4.340 -0.026 0.000 0.204 369 Q C 1.282 177.171 176.000 -0.185 0.000 0.981 369 Q CA 2.132 57.867 55.803 -0.112 0.000 0.856 369 Q CB -0.184 28.497 28.738 -0.094 0.000 0.902 369 Q HN 0.509 nan 8.270 nan 0.000 0.425 370 N N -0.334 118.179 118.700 -0.311 0.000 2.166 370 N HA -0.195 4.529 4.740 -0.026 0.000 0.186 370 N C 1.610 176.982 175.510 -0.230 0.000 1.019 370 N CA 1.584 54.337 53.050 -0.494 0.000 0.856 370 N CB -0.589 37.182 38.487 -1.194 0.000 0.993 370 N HN 0.250 nan 8.380 nan 0.000 0.426 371 R N 0.248 120.698 120.500 -0.084 0.000 2.066 371 R HA 0.045 4.369 4.340 -0.026 0.000 0.232 371 R C 1.912 178.252 176.300 0.066 0.000 1.131 371 R CA 1.046 57.278 56.100 0.219 0.000 0.955 371 R CB -0.147 30.272 30.300 0.199 0.000 0.851 371 R HN 0.146 nan 8.270 nan 0.000 0.432 372 I N 1.658 122.134 120.570 -0.156 0.000 2.118 372 I HA -0.322 3.832 4.170 -0.026 0.000 0.241 372 I C 1.662 177.507 176.117 -0.453 0.000 1.070 372 I CA 1.719 62.690 61.300 -0.548 0.000 1.327 372 I CB -1.248 36.398 38.000 -0.590 0.000 1.034 372 I HN 0.224 nan 8.210 nan 0.000 0.405 373 D N 0.100 120.386 120.400 -0.190 0.000 2.087 373 D HA -0.243 4.381 4.640 -0.026 0.000 0.192 373 D C 2.073 178.433 176.300 0.101 0.000 0.993 373 D CA 1.377 55.343 54.000 -0.057 0.000 0.828 373 D CB -0.721 40.069 40.800 -0.016 0.000 0.968 373 D HN 0.369 nan 8.370 nan 0.000 0.448 374 Y N 1.417 121.792 120.300 0.126 0.000 2.040 374 Y HA -0.256 4.277 4.550 -0.027 0.000 0.275 374 Y C 2.224 178.355 175.900 0.385 0.000 1.171 374 Y CA 1.624 59.911 58.100 0.312 0.000 1.123 374 Y CB -0.608 38.074 38.460 0.370 0.000 0.963 374 Y HN -0.050 nan 8.280 nan 0.000 0.493 375 L N 0.103 121.633 121.223 0.511 0.000 2.012 375 L HA -0.273 4.051 4.340 -0.026 0.000 0.210 375 L C 2.859 179.977 176.870 0.413 0.000 1.073 375 L CA 2.048 57.182 54.840 0.491 0.000 0.748 375 L CB -1.294 41.017 42.059 0.422 0.000 0.891 375 L HN 0.321 nan 8.230 nan 0.000 0.431 376 K N 0.386 120.885 120.400 0.165 0.000 2.044 376 K HA -0.184 4.120 4.320 -0.026 0.000 0.210 376 K C 2.187 178.948 176.600 0.269 0.000 1.049 376 K CA 1.886 58.357 56.287 0.306 0.000 0.927 376 K CB -1.463 31.100 32.500 0.105 0.000 0.713 376 K HN 0.469 nan 8.250 nan 0.000 0.443 377 A N 0.333 123.250 122.820 0.162 0.000 1.969 377 A HA -0.080 4.225 4.320 -0.026 0.000 0.218 377 A C 2.259 179.871 177.584 0.047 0.000 1.169 377 A CA 1.972 54.047 52.037 0.064 0.000 0.635 377 A CB -0.525 18.460 19.000 -0.024 0.000 0.810 377 A HN 0.780 nan 8.150 nan 0.000 0.445 378 H N -0.414 118.729 119.070 0.121 0.000 2.363 378 H HA 0.108 4.648 4.556 -0.027 0.000 0.301 378 H C 1.853 177.341 175.328 0.267 0.000 1.074 378 H CA 1.672 57.830 56.048 0.184 0.000 1.354 378 H CB -0.121 29.769 29.762 0.213 0.000 1.397 378 H HN 0.426 nan 8.280 nan 0.000 0.516 379 I N -0.061 120.739 120.570 0.384 0.000 2.454 379 I HA -0.171 3.983 4.170 -0.026 0.000 0.254 379 I C 2.482 178.854 176.117 0.425 0.000 1.156 379 I CA 1.145 62.618 61.300 0.289 0.000 1.433 379 I CB -0.331 37.832 38.000 0.271 0.000 1.082 379 I HN 0.353 nan 8.210 nan 0.000 0.432 380 G N -0.149 108.832 108.800 0.301 0.000 2.396 380 G HA2 -0.151 3.793 3.960 -0.026 0.000 0.214 380 G HA3 -0.151 3.793 3.960 -0.026 0.000 0.214 380 G C 1.581 176.626 174.900 0.242 0.000 1.166 380 G CA 0.057 45.286 45.100 0.215 0.000 0.793 380 G HN 0.241 nan 8.290 nan 0.000 0.533 381 Q N 0.498 120.402 119.800 0.174 0.000 2.167 381 Q HA -0.003 4.321 4.340 -0.026 0.000 0.202 381 Q C 2.938 179.076 176.000 0.230 0.000 0.970 381 Q CA 1.249 57.131 55.803 0.132 0.000 0.855 381 Q CB -0.380 28.390 28.738 0.053 0.000 0.911 381 Q HN 0.452 nan 8.270 nan 0.000 0.438 382 A N 0.065 123.065 122.820 0.300 0.000 1.902 382 A HA -0.189 4.115 4.320 -0.026 0.000 0.217 382 A C 1.848 179.608 177.584 0.294 0.000 1.181 382 A CA 1.254 53.493 52.037 0.337 0.000 0.623 382 A CB -1.117 18.142 19.000 0.432 0.000 0.818 382 A HN 0.563 nan 8.150 nan 0.000 0.443 383 W N 0.947 122.284 121.300 0.062 0.000 2.318 383 W HA -0.209 4.442 4.660 -0.015 0.000 0.313 383 W C 2.118 178.502 176.519 -0.225 0.000 1.221 383 W CA 2.269 59.385 57.345 -0.382 0.000 1.266 383 W CB 0.009 29.114 29.460 -0.591 0.000 1.150 383 W HN 0.161 nan 8.180 nan 0.000 0.496 384 K N 0.531 121.015 120.400 0.141 0.000 2.152 384 K HA -0.205 4.099 4.320 -0.026 0.000 0.206 384 K C 1.977 178.548 176.600 -0.049 0.000 1.048 384 K CA 1.600 57.871 56.287 -0.028 0.000 0.933 384 K CB -0.643 31.862 32.500 0.009 0.000 0.721 384 K HN 0.309 nan 8.250 nan 0.000 0.447 385 A N 1.173 124.052 122.820 0.099 0.000 1.872 385 A HA -0.093 4.211 4.320 -0.026 0.000 0.214 385 A C 2.197 179.742 177.584 -0.066 0.000 1.187 385 A CA 1.109 53.219 52.037 0.122 0.000 0.614 385 A CB -0.465 18.614 19.000 0.131 0.000 0.826 385 A HN 0.269 nan 8.150 nan 0.000 0.442 386 I N -0.608 119.868 120.570 -0.157 0.000 2.194 386 I HA -0.320 3.834 4.170 -0.026 0.000 0.246 386 I C 2.599 178.524 176.117 -0.320 0.000 1.093 386 I CA 1.497 62.657 61.300 -0.233 0.000 1.355 386 I CB -0.443 37.373 38.000 -0.308 0.000 1.046 386 I HN 0.257 nan 8.210 nan 0.000 0.413 387 Q N 0.892 120.393 119.800 -0.498 0.000 2.248 387 Q HA -0.200 4.124 4.340 -0.026 0.000 0.208 387 Q C 1.423 177.272 176.000 -0.252 0.000 0.984 387 Q CA 1.447 56.958 55.803 -0.486 0.000 0.875 387 Q CB -0.244 28.088 28.738 -0.677 0.000 0.910 387 Q HN 0.576 nan 8.270 nan 0.000 0.433 388 E N -1.998 118.103 120.200 -0.164 0.000 2.465 388 E HA 0.291 4.625 4.350 -0.026 0.000 0.195 388 E C 0.504 177.049 176.600 -0.091 0.000 1.028 388 E CA 0.318 56.665 56.400 -0.088 0.000 0.899 388 E CB 0.604 30.301 29.700 -0.006 0.000 1.032 388 E HN 0.377 nan 8.360 nan 0.000 0.468 389 G N 1.129 109.862 108.800 -0.111 0.000 2.176 389 G HA2 -0.262 3.682 3.960 -0.026 0.000 0.232 389 G HA3 -0.262 3.682 3.960 -0.026 0.000 0.232 389 G C 0.420 175.272 174.900 -0.081 0.000 0.986 389 G CA -0.104 44.941 45.100 -0.092 0.000 0.643 389 G HN 0.168 nan 8.290 nan 0.000 0.522 390 V N 2.714 122.578 119.914 -0.083 0.000 2.493 390 V HA 0.259 4.363 4.120 -0.026 0.000 0.292 390 V C -0.702 175.366 176.094 -0.043 0.000 1.016 390 V CA -0.070 62.190 62.300 -0.067 0.000 1.097 390 V CB 1.012 32.797 31.823 -0.064 0.000 0.947 390 V HN 0.254 nan 8.190 nan 0.000 0.479 391 P HA 0.080 nan 4.420 nan 0.000 0.249 391 P C -0.273 177.012 177.300 -0.026 0.000 1.686 391 P CA -0.275 62.812 63.100 -0.022 0.000 0.873 391 P CB -0.013 31.681 31.700 -0.011 0.000 1.828 392 L N 1.106 122.334 121.223 0.009 0.000 2.385 392 L HA 0.103 4.428 4.340 -0.026 0.000 0.281 392 L C 1.193 178.098 176.870 0.058 0.000 1.106 392 L CA 0.591 55.455 54.840 0.041 0.000 0.856 392 L CB 0.346 42.501 42.059 0.160 0.000 1.186 392 L HN -0.148 nan 8.230 nan 0.000 0.453 393 K N 3.975 124.170 120.400 -0.341 0.000 2.361 393 K HA 0.441 4.745 4.320 -0.026 0.000 0.194 393 K C 0.516 176.589 176.600 -0.878 0.000 1.032 393 K CA 0.507 56.476 56.287 -0.531 0.000 1.048 393 K CB 0.749 32.773 32.500 -0.792 0.000 0.842 393 K HN 0.761 nan 8.250 nan 0.000 0.526 394 G N 0.250 108.500 108.800 -0.916 0.000 2.506 394 G HA2 0.395 4.339 3.960 -0.026 0.000 0.292 394 G HA3 0.395 4.339 3.960 -0.026 0.000 0.292 394 G C -2.316 172.348 174.900 -0.393 0.000 1.425 394 G CA -0.648 43.846 45.100 -1.010 0.000 0.788 394 G HN 0.025 nan 8.290 nan 0.000 0.490 395 Y N 0.012 119.953 120.300 -0.597 0.000 2.323 395 Y HA 0.689 5.226 4.550 -0.022 0.000 0.322 395 Y C -2.071 173.779 175.900 -0.082 0.000 1.133 395 Y CA -1.500 56.532 58.100 -0.114 0.000 1.093 395 Y CB 1.310 39.749 38.460 -0.033 0.000 1.203 395 Y HN 0.461 nan 8.280 nan 0.000 0.427 396 F N 5.669 125.436 119.950 -0.305 0.000 2.467 396 F HA 0.577 5.091 4.527 -0.023 0.000 0.336 396 F C -0.294 175.342 175.800 -0.273 0.000 1.123 396 F CA -1.146 56.763 58.000 -0.152 0.000 0.964 396 F CB 1.633 40.569 39.000 -0.106 0.000 1.136 396 F HN 0.218 nan 8.300 nan 0.000 0.447 397 V N 3.764 123.685 119.914 0.012 0.000 2.555 397 V HA -0.010 4.094 4.120 -0.026 0.000 0.286 397 V C -0.397 175.798 176.094 0.168 0.000 1.044 397 V CA -0.579 61.716 62.300 -0.009 0.000 1.026 397 V CB 0.977 32.680 31.823 -0.200 0.000 0.981 397 V HN 0.741 nan 8.190 nan 0.000 0.480 398 W N 5.810 127.152 121.300 0.071 0.000 2.314 398 W HA 0.584 5.228 4.660 -0.027 0.000 0.310 398 W C -0.145 176.499 176.519 0.207 0.000 1.075 398 W CA -0.187 57.239 57.345 0.134 0.000 1.253 398 W CB 1.611 31.186 29.460 0.192 0.000 1.238 398 W HN 0.614 nan 8.180 nan 0.000 0.440 399 S N 4.280 119.831 115.700 -0.248 0.000 2.667 399 S HA 0.282 4.737 4.470 -0.026 0.000 0.292 399 S C 0.414 174.848 174.600 -0.277 0.000 1.126 399 S CA -0.698 57.116 58.200 -0.644 0.000 0.881 399 S CB 1.496 63.852 63.200 -1.407 0.000 1.132 399 S HN 0.541 nan 8.310 nan 0.000 0.492 400 L N 2.609 123.703 121.223 -0.214 0.000 2.043 400 L HA 0.268 4.593 4.340 -0.026 0.000 0.212 400 L C -0.119 176.676 176.870 -0.126 0.000 1.075 400 L CA 2.030 56.807 54.840 -0.106 0.000 0.752 400 L CB -0.537 41.490 42.059 -0.054 0.000 0.891 400 L HN 0.647 nan 8.230 nan 0.000 0.432 401 L N -0.499 120.615 121.223 -0.182 0.000 2.370 401 L HA 0.385 4.709 4.340 -0.026 0.000 0.266 401 L C -0.522 176.266 176.870 -0.137 0.000 1.002 401 L CA -1.242 53.518 54.840 -0.133 0.000 0.818 401 L CB 1.364 43.368 42.059 -0.092 0.000 1.325 401 L HN -0.175 nan 8.230 nan 0.000 0.418 402 D N 1.841 122.180 120.400 -0.101 0.000 2.449 402 D HA 0.218 4.843 4.640 -0.026 0.000 0.236 402 D C -0.472 175.885 176.300 0.095 0.000 1.149 402 D CA 0.681 54.661 54.000 -0.032 0.000 0.878 402 D CB 0.476 41.173 40.800 -0.171 0.000 1.198 402 D HN 0.671 nan 8.370 nan 0.000 0.446 403 N N -0.741 118.069 118.700 0.184 0.000 3.308 403 N HA 0.216 4.940 4.740 -0.026 0.000 0.276 403 N C -1.456 174.120 175.510 0.110 0.000 1.533 403 N CA -0.918 52.246 53.050 0.191 0.000 0.878 403 N CB 0.136 38.608 38.487 -0.025 0.000 1.566 403 N HN 0.192 nan 8.380 nan 0.000 0.546 404 F N 0.985 120.784 119.950 -0.252 0.000 2.487 404 F HA 0.291 4.802 4.527 -0.026 0.000 0.364 404 F C 0.709 176.088 175.800 -0.701 0.000 1.126 404 F CA -0.331 57.202 58.000 -0.778 0.000 1.135 404 F CB 0.398 38.917 39.000 -0.802 0.000 1.127 404 F HN 0.644 nan 8.300 nan 0.000 0.559 405 E N 7.265 126.918 120.200 -0.913 0.000 2.392 405 E HA 0.163 4.497 4.350 -0.026 0.000 0.307 405 E C -0.141 176.012 176.600 -0.744 0.000 1.505 405 E CA -0.013 55.974 56.400 -0.689 0.000 1.716 405 E CB -0.592 28.993 29.700 -0.192 0.000 1.450 405 E HN 0.742 nan 8.360 nan 0.000 0.484 406 W N 0.499 121.090 121.300 -1.181 0.000 2.338 406 W HA -0.475 4.169 4.660 -0.027 0.000 0.294 406 W C 1.788 178.039 176.519 -0.446 0.000 1.426 406 W CA 0.828 57.615 57.345 -0.930 0.000 1.387 406 W CB -1.687 27.476 29.460 -0.495 0.000 0.897 406 W HN 0.301 nan 8.180 nan 0.000 0.509 407 A N 0.141 123.200 122.820 0.397 0.000 2.172 407 A HA -0.118 4.186 4.320 -0.026 0.000 0.216 407 A C 1.576 179.245 177.584 0.142 0.000 1.154 407 A CA 1.915 54.186 52.037 0.390 0.000 0.701 407 A CB -0.537 18.760 19.000 0.495 0.000 0.789 407 A HN 0.463 nan 8.150 nan 0.000 0.465 408 E N -0.783 119.419 120.200 0.004 0.000 2.442 408 E HA 0.224 4.558 4.350 -0.026 0.000 0.195 408 E C 1.495 178.010 176.600 -0.142 0.000 1.030 408 E CA 0.631 57.004 56.400 -0.045 0.000 0.869 408 E CB -0.279 29.396 29.700 -0.041 0.000 0.857 408 E HN 0.630 nan 8.360 nan 0.000 0.505 409 G N 1.314 109.902 108.800 -0.353 0.000 2.550 409 G HA2 -0.358 3.586 3.960 -0.026 0.000 0.277 409 G HA3 -0.358 3.586 3.960 -0.026 0.000 0.277 409 G C 0.417 174.998 174.900 -0.533 0.000 1.190 409 G CA 0.428 45.267 45.100 -0.434 0.000 0.971 409 G HN 0.294 nan 8.290 nan 0.000 0.559 410 Y N 1.745 122.008 120.300 -0.060 0.000 2.482 410 Y HA 0.281 4.814 4.550 -0.027 0.000 0.270 410 Y C 2.983 178.866 175.900 -0.028 0.000 1.152 410 Y CA 1.246 59.272 58.100 -0.125 0.000 1.292 410 Y CB 0.132 38.355 38.460 -0.395 0.000 1.070 410 Y HN 0.640 nan 8.280 nan 0.000 0.528 411 S N -0.307 115.431 115.700 0.063 0.000 2.500 411 S HA -0.056 4.399 4.470 -0.026 0.000 0.239 411 S C 0.492 175.102 174.600 0.016 0.000 0.989 411 S CA 0.513 58.743 58.200 0.050 0.000 0.951 411 S CB -0.175 63.037 63.200 0.020 0.000 0.759 411 S HN 0.031 nan 8.310 nan 0.000 0.523 412 K N 1.629 122.031 120.400 0.003 0.000 2.413 412 K HA 0.428 4.732 4.320 -0.026 0.000 0.257 412 K C -1.042 175.578 176.600 0.033 0.000 0.946 412 K CA -0.258 56.005 56.287 -0.039 0.000 0.823 412 K CB 1.863 34.324 32.500 -0.064 0.000 1.109 412 K HN 0.258 nan 8.250 nan 0.000 0.427 413 R N 2.245 122.709 120.500 -0.060 0.000 2.343 413 R HA 0.379 4.703 4.340 -0.026 0.000 0.320 413 R C 0.104 176.341 176.300 -0.105 0.000 0.956 413 R CA -0.331 55.765 56.100 -0.008 0.000 0.836 413 R CB 0.668 30.947 30.300 -0.036 0.000 1.151 413 R HN 0.501 nan 8.270 nan 0.000 0.450 414 F N 0.201 120.119 119.950 -0.053 0.000 2.706 414 F HA 0.246 4.756 4.527 -0.027 0.000 0.308 414 F C 1.596 177.354 175.800 -0.068 0.000 1.095 414 F CA -0.310 57.673 58.000 -0.029 0.000 1.244 414 F CB 0.810 39.863 39.000 0.088 0.000 1.063 414 F HN 0.655 nan 8.300 nan 0.000 0.582 415 G N 1.106 109.939 108.800 0.055 0.000 2.614 415 G HA2 0.245 4.189 3.960 -0.026 0.000 0.239 415 G HA3 0.245 4.189 3.960 -0.026 0.000 0.239 415 G C 1.048 175.954 174.900 0.010 0.000 1.240 415 G CA -0.259 44.826 45.100 -0.025 0.000 0.842 415 G HN 0.419 nan 8.290 nan 0.000 0.584 416 I N -1.471 119.094 120.570 -0.008 0.000 3.728 416 I HA 0.277 4.431 4.170 -0.026 0.000 0.307 416 I C -0.195 175.911 176.117 -0.018 0.000 1.276 416 I CA -0.083 61.225 61.300 0.014 0.000 1.285 416 I CB 0.192 38.206 38.000 0.023 0.000 1.038 416 I HN 0.014 nan 8.210 nan 0.000 0.445 417 V N 1.727 121.622 119.914 -0.032 0.000 2.378 417 V HA 0.277 4.381 4.120 -0.026 0.000 0.288 417 V C -0.602 175.484 176.094 -0.013 0.000 1.016 417 V CA -0.702 61.576 62.300 -0.036 0.000 0.840 417 V CB 1.047 32.834 31.823 -0.060 0.000 0.994 417 V HN 0.203 nan 8.190 nan 0.000 0.431 418 Y N 5.009 125.245 120.300 -0.107 0.000 2.480 418 Y HA 0.434 4.968 4.550 -0.027 0.000 0.338 418 Y C -0.024 175.767 175.900 -0.182 0.000 1.220 418 Y CA 0.299 58.321 58.100 -0.130 0.000 1.430 418 Y CB 1.114 39.504 38.460 -0.117 0.000 1.311 418 Y HN 0.393 nan 8.280 nan 0.000 0.575 419 V N 6.182 125.696 119.914 -0.667 0.000 2.443 419 V HA 0.139 4.244 4.120 -0.026 0.000 0.293 419 V C -0.805 174.776 176.094 -0.856 0.000 1.021 419 V CA -1.129 60.809 62.300 -0.604 0.000 0.848 419 V CB 1.536 32.994 31.823 -0.608 0.000 0.998 419 V HN 0.715 nan 8.190 nan 0.000 0.424 420 D N 3.525 123.742 120.400 -0.304 0.000 2.352 420 D HA 0.157 4.781 4.640 -0.026 0.000 0.245 420 D C 0.385 176.552 176.300 -0.222 0.000 1.224 420 D CA -0.047 53.860 54.000 -0.155 0.000 0.879 420 D CB 0.962 41.791 40.800 0.048 0.000 1.057 420 D HN 0.498 nan 8.370 nan 0.000 0.491 421 Y N 1.595 121.841 120.300 -0.091 0.000 2.421 421 Y HA -0.165 4.370 4.550 -0.026 0.000 0.292 421 Y C 2.641 178.479 175.900 -0.102 0.000 1.136 421 Y CA 0.886 58.899 58.100 -0.146 0.000 1.255 421 Y CB -0.370 37.950 38.460 -0.232 0.000 0.991 421 Y HN 0.436 nan 8.280 nan 0.000 0.552 422 S N -1.127 114.612 115.700 0.065 0.000 2.387 422 S HA -0.127 4.327 4.470 -0.026 0.000 0.226 422 S C 1.722 176.330 174.600 0.013 0.000 1.026 422 S CA 1.533 59.753 58.200 0.033 0.000 0.972 422 S CB -0.808 62.410 63.200 0.030 0.000 0.814 422 S HN 0.472 nan 8.310 nan 0.000 0.477 423 T N -3.589 110.967 114.554 0.004 0.000 3.003 423 T HA 0.355 4.690 4.350 -0.026 0.000 0.261 423 T C 0.508 175.199 174.700 -0.014 0.000 1.003 423 T CA 0.324 62.420 62.100 -0.006 0.000 0.917 423 T CB 0.006 68.868 68.868 -0.008 0.000 1.084 423 T HN 0.227 nan 8.240 nan 0.000 0.522 424 Q N 0.664 120.452 119.800 -0.021 0.000 2.489 424 Q HA -0.135 4.190 4.340 -0.026 0.000 0.259 424 Q C -0.416 175.557 176.000 -0.045 0.000 0.934 424 Q CA 0.517 56.301 55.803 -0.032 0.000 1.131 424 Q CB -1.761 26.971 28.738 -0.010 0.000 1.472 424 Q HN 0.480 nan 8.270 nan 0.000 0.560 425 K N 1.136 121.511 120.400 -0.042 0.000 2.412 425 K HA 0.145 4.449 4.320 -0.026 0.000 0.284 425 K C -0.240 176.343 176.600 -0.029 0.000 1.046 425 K CA -0.049 56.221 56.287 -0.029 0.000 0.999 425 K CB 0.366 32.859 32.500 -0.012 0.000 0.941 425 K HN 0.088 nan 8.250 nan 0.000 0.474 426 R N 2.979 123.462 120.500 -0.029 0.000 2.254 426 R HA 0.360 4.685 4.340 -0.026 0.000 0.318 426 R C -0.117 176.185 176.300 0.002 0.000 1.031 426 R CA -0.106 55.981 56.100 -0.021 0.000 0.905 426 R CB 0.492 30.768 30.300 -0.039 0.000 1.050 426 R HN 0.444 nan 8.270 nan 0.000 0.456 427 I N 3.201 123.794 120.570 0.039 0.000 2.382 427 I HA 0.227 4.381 4.170 -0.026 0.000 0.285 427 I C -0.304 175.811 176.117 -0.003 0.000 1.007 427 I CA -1.163 60.144 61.300 0.012 0.000 1.142 427 I CB 1.760 39.741 38.000 -0.031 0.000 1.289 427 I HN 0.225 nan 8.210 nan 0.000 0.453 428 V N 6.555 126.435 119.914 -0.056 0.000 2.694 428 V HA -0.025 4.079 4.120 -0.026 0.000 0.306 428 V C 0.707 176.694 176.094 -0.178 0.000 1.054 428 V CA 0.092 62.278 62.300 -0.189 0.000 1.161 428 V CB -0.164 31.411 31.823 -0.413 0.000 0.916 428 V HN 0.685 nan 8.190 nan 0.000 0.490 429 K N 2.848 123.152 120.400 -0.159 0.000 2.109 429 K HA 0.274 4.578 4.320 -0.026 0.000 0.243 429 K C 0.613 177.202 176.600 -0.017 0.000 1.006 429 K CA -0.821 55.438 56.287 -0.046 0.000 0.917 429 K CB 0.586 33.099 32.500 0.021 0.000 1.081 429 K HN 0.516 nan 8.250 nan 0.000 0.468 430 D N 0.603 121.103 120.400 0.166 0.000 2.104 430 D HA -0.186 4.438 4.640 -0.026 0.000 0.194 430 D C 1.919 178.386 176.300 0.279 0.000 0.994 430 D CA 1.936 56.130 54.000 0.322 0.000 0.830 430 D CB -0.377 40.588 40.800 0.274 0.000 0.959 430 D HN 0.571 nan 8.370 nan 0.000 0.452 431 S N -0.123 115.688 115.700 0.185 0.000 2.380 431 S HA -0.181 4.273 4.470 -0.026 0.000 0.229 431 S C 2.293 177.091 174.600 0.330 0.000 1.043 431 S CA 1.598 59.941 58.200 0.239 0.000 1.038 431 S CB -1.197 62.095 63.200 0.153 0.000 0.872 431 S HN 0.298 nan 8.310 nan 0.000 0.456 432 G N 0.166 109.041 108.800 0.124 0.000 2.418 432 G HA2 -0.114 3.830 3.960 -0.026 0.000 0.217 432 G HA3 -0.114 3.830 3.960 -0.026 0.000 0.217 432 G C 1.192 176.117 174.900 0.040 0.000 1.158 432 G CA 0.929 46.047 45.100 0.030 0.000 0.771 432 G HN 0.598 nan 8.290 nan 0.000 0.545 433 Y N -1.123 119.296 120.300 0.198 0.000 2.200 433 Y HA 0.010 4.544 4.550 -0.028 0.000 0.290 433 Y C 2.451 178.453 175.900 0.171 0.000 1.137 433 Y CA 0.496 58.684 58.100 0.146 0.000 1.163 433 Y CB -0.773 37.760 38.460 0.122 0.000 0.988 433 Y HN 0.395 nan 8.280 nan 0.000 0.518 434 W N -0.613 120.813 121.300 0.210 0.000 2.363 434 W HA -0.303 4.344 4.660 -0.022 0.000 0.296 434 W C 2.208 178.793 176.519 0.109 0.000 1.212 434 W CA 1.789 59.217 57.345 0.138 0.000 1.260 434 W CB -0.705 28.841 29.460 0.142 0.000 1.131 434 W HN 0.172 nan 8.180 nan 0.000 0.530 435 Y N 0.607 120.986 120.300 0.132 0.000 2.263 435 Y HA -0.118 4.419 4.550 -0.022 0.000 0.292 435 Y C 2.803 178.522 175.900 -0.301 0.000 1.130 435 Y CA 2.048 60.051 58.100 -0.161 0.000 1.179 435 Y CB -1.073 37.499 38.460 0.188 0.000 0.998 435 Y HN -0.045 nan 8.280 nan 0.000 0.532 436 S N 0.233 115.855 115.700 -0.129 0.000 2.383 436 S HA -0.249 4.205 4.470 -0.026 0.000 0.229 436 S C 1.811 176.220 174.600 -0.317 0.000 1.030 436 S CA 1.883 59.966 58.200 -0.195 0.000 1.002 436 S CB -0.507 62.687 63.200 -0.011 0.000 0.829 436 S HN 0.652 nan 8.310 nan 0.000 0.467 437 N N 0.835 119.341 118.700 -0.322 0.000 2.007 437 N HA -0.119 4.605 4.740 -0.026 0.000 0.197 437 N C 1.724 176.890 175.510 -0.573 0.000 1.050 437 N CA 1.904 54.718 53.050 -0.394 0.000 0.856 437 N CB -0.827 37.404 38.487 -0.428 0.000 1.050 437 N HN 0.269 nan 8.380 nan 0.000 0.423 438 V N 0.229 119.620 119.914 -0.872 0.000 2.282 438 V HA -0.230 3.874 4.120 -0.026 0.000 0.249 438 V C 2.267 177.648 176.094 -1.189 0.000 1.057 438 V CA 1.535 63.200 62.300 -1.058 0.000 1.032 438 V CB -0.794 30.212 31.823 -1.362 0.000 0.645 438 V HN 0.149 nan 8.190 nan 0.000 0.447 439 V N 0.322 119.471 119.914 -1.274 0.000 2.255 439 V HA -0.280 3.825 4.120 -0.026 0.000 0.247 439 V C 2.974 178.747 176.094 -0.535 0.000 1.051 439 V CA 2.791 64.438 62.300 -1.089 0.000 1.018 439 V CB -1.432 29.974 31.823 -0.695 0.000 0.641 439 V HN 0.664 nan 8.190 nan 0.000 0.445 440 K N 0.461 120.624 120.400 -0.397 0.000 2.044 440 K HA -0.249 4.056 4.320 -0.026 0.000 0.210 440 K C 1.558 178.050 176.600 -0.180 0.000 1.049 440 K CA 2.298 58.450 56.287 -0.224 0.000 0.927 440 K CB -1.188 31.197 32.500 -0.191 0.000 0.713 440 K HN 0.746 nan 8.250 nan 0.000 0.443 441 N N 0.340 118.899 118.700 -0.235 0.000 2.276 441 N HA -0.014 4.710 4.740 -0.026 0.000 0.212 441 N C -0.240 175.213 175.510 -0.095 0.000 1.127 441 N CA 0.018 52.977 53.050 -0.151 0.000 0.834 441 N CB 0.255 38.644 38.487 -0.163 0.000 1.014 441 N HN 0.404 nan 8.380 nan 0.000 0.491 442 N N 1.224 119.870 118.700 -0.090 0.000 2.701 442 N HA -0.194 4.530 4.740 -0.026 0.000 0.250 442 N C -0.138 175.553 175.510 0.301 0.000 1.046 442 N CA 1.231 54.386 53.050 0.175 0.000 0.733 442 N CB -1.037 37.621 38.487 0.285 0.000 0.973 442 N HN 0.642 nan 8.380 nan 0.000 0.541 443 G N -2.398 106.415 108.800 0.021 0.000 2.351 443 G HA2 0.327 4.271 3.960 -0.026 0.000 0.279 443 G HA3 0.327 4.271 3.960 -0.026 0.000 0.279 443 G C -1.096 173.758 174.900 -0.077 0.000 1.297 443 G CA -0.375 44.857 45.100 0.219 0.000 0.886 443 G HN 0.205 nan 8.290 nan 0.000 0.493 444 L N 0.000 121.214 121.223 -0.015 0.000 2.949 444 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 444 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 444 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502