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 3bok_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFVNKQFNY KDPVNGVDIA YIKIPXXXQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PPXXXXQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.498 176.300 0.330 0.000 1.140 1 M CA 0.000 55.435 55.300 0.226 0.000 0.988 1 M CB 0.000 32.742 32.600 0.237 0.000 1.302 2 Q N 2.621 122.535 119.800 0.189 0.000 2.230 2 Q HA 0.338 4.768 4.340 0.150 0.000 0.248 2 Q C 0.008 175.993 176.000 -0.024 0.000 0.915 2 Q CA -0.303 55.582 55.803 0.136 0.000 0.900 2 Q CB 1.839 30.615 28.738 0.062 0.000 1.229 2 Q HN 0.768 nan 8.270 nan 0.000 0.439 3 F N 1.419 121.153 119.950 -0.359 0.000 2.293 3 F HA 0.043 4.660 4.527 0.150 0.000 0.297 3 F C 0.356 176.065 175.800 -0.152 0.000 1.089 3 F CA 0.335 58.004 58.000 -0.552 0.000 1.377 3 F CB 0.895 39.454 39.000 -0.736 0.000 1.051 3 F HN 0.218 nan 8.300 nan 0.000 0.511 4 V N 2.033 121.885 119.914 -0.102 0.000 2.326 4 V HA 0.157 4.367 4.120 0.150 0.000 0.281 4 V C 0.151 176.141 176.094 -0.173 0.000 1.015 4 V CA -0.709 61.495 62.300 -0.159 0.000 0.823 4 V CB 0.960 32.741 31.823 -0.070 0.000 1.009 4 V HN 0.164 nan 8.190 nan 0.000 0.436 5 N N 2.898 121.460 118.700 -0.230 0.000 2.331 5 N HA -0.011 4.819 4.740 0.150 0.000 0.180 5 N C 0.497 175.848 175.510 -0.266 0.000 1.019 5 N CA 0.930 53.853 53.050 -0.212 0.000 0.881 5 N CB 0.234 38.592 38.487 -0.215 0.000 0.972 5 N HN 0.599 nan 8.380 nan 0.000 0.435 6 K N 0.949 121.089 120.400 -0.433 0.000 2.221 6 K HA 0.284 4.693 4.320 0.150 0.000 0.258 6 K C -0.462 175.781 176.600 -0.596 0.000 0.944 6 K CA -0.604 55.321 56.287 -0.604 0.000 0.823 6 K CB 1.431 33.287 32.500 -1.074 0.000 1.113 6 K HN -0.155 nan 8.250 nan 0.000 0.431 7 Q N 2.939 122.525 119.800 -0.357 0.000 3.006 7 Q HA 0.189 4.618 4.340 0.150 0.000 0.260 7 Q C -0.595 175.332 176.000 -0.121 0.000 1.356 7 Q CA -0.124 55.566 55.803 -0.189 0.000 1.070 7 Q CB -0.543 28.140 28.738 -0.091 0.000 1.507 7 Q HN 0.366 nan 8.270 nan 0.000 0.568 8 F N 1.393 121.324 119.950 -0.031 0.000 2.595 8 F HA -0.024 4.593 4.527 0.149 0.000 0.359 8 F C 1.178 176.943 175.800 -0.057 0.000 1.147 8 F CA 0.489 58.476 58.000 -0.022 0.000 1.341 8 F CB 0.345 39.315 39.000 -0.051 0.000 1.104 8 F HN 0.179 nan 8.300 nan 0.000 0.603 9 N N 1.881 120.705 118.700 0.207 0.000 2.405 9 N HA 0.043 4.873 4.740 0.150 0.000 0.299 9 N C 0.565 176.149 175.510 0.124 0.000 1.075 9 N CA -0.590 52.535 53.050 0.125 0.000 0.884 9 N CB 1.015 39.572 38.487 0.117 0.000 1.194 9 N HN 0.636 nan 8.380 nan 0.000 0.491 10 Y N 1.975 122.258 120.300 -0.029 0.000 2.256 10 Y HA -0.107 4.532 4.550 0.149 0.000 0.288 10 Y C 1.352 177.377 175.900 0.209 0.000 1.155 10 Y CA 1.703 59.820 58.100 0.027 0.000 1.203 10 Y CB 0.316 38.781 38.460 0.008 0.000 0.980 10 Y HN 0.284 nan 8.280 nan 0.000 0.530 11 K N 0.972 121.431 120.400 0.099 0.000 2.458 11 K HA 0.044 4.453 4.320 0.150 0.000 0.194 11 K C -0.459 176.165 176.600 0.040 0.000 1.024 11 K CA 0.118 56.427 56.287 0.037 0.000 1.108 11 K CB -0.529 32.032 32.500 0.101 0.000 0.846 11 K HN 0.313 nan 8.250 nan 0.000 0.518 12 D N 2.463 122.916 120.400 0.088 0.000 2.443 12 D HA 0.042 4.772 4.640 0.150 0.000 0.239 12 D C -2.280 174.038 176.300 0.030 0.000 1.136 12 D CA -1.345 52.713 54.000 0.097 0.000 0.879 12 D CB 0.414 41.332 40.800 0.196 0.000 1.195 12 D HN -0.038 nan 8.370 nan 0.000 0.443 13 P HA -0.001 nan 4.420 nan 0.000 0.271 13 P C -0.232 177.045 177.300 -0.038 0.000 1.216 13 P CA -0.513 62.584 63.100 -0.004 0.000 0.776 13 P CB 0.448 32.154 31.700 0.010 0.000 0.881 14 V N 0.319 120.198 119.914 -0.058 0.000 2.788 14 V HA 0.108 4.318 4.120 0.150 0.000 0.307 14 V C 0.843 176.911 176.094 -0.044 0.000 1.069 14 V CA 0.332 62.581 62.300 -0.085 0.000 1.173 14 V CB 0.019 31.826 31.823 -0.026 0.000 0.925 14 V HN 0.726 nan 8.190 nan 0.000 0.492 15 N N 1.371 120.038 118.700 -0.055 0.000 2.143 15 N HA 0.321 5.151 4.740 0.150 0.000 0.222 15 N C 1.141 176.638 175.510 -0.021 0.000 1.264 15 N CA 0.407 53.441 53.050 -0.027 0.000 0.897 15 N CB 0.832 39.309 38.487 -0.016 0.000 1.092 15 N HN 1.683 nan 8.380 nan 0.000 0.516 16 G N -0.604 108.182 108.800 -0.023 0.000 2.184 16 G HA2 -0.299 3.751 3.960 0.150 0.000 0.264 16 G HA3 -0.299 3.751 3.960 0.150 0.000 0.264 16 G C 0.469 175.391 174.900 0.038 0.000 0.975 16 G CA 0.828 45.927 45.100 -0.001 0.000 0.642 16 G HN 0.294 nan 8.290 nan 0.000 0.536 17 V N 0.289 120.221 119.914 0.031 0.000 3.444 17 V HA 0.221 4.431 4.120 0.150 0.000 0.210 17 V C 1.786 177.885 176.094 0.009 0.000 1.217 17 V CA 1.665 63.992 62.300 0.044 0.000 1.302 17 V CB 0.237 32.062 31.823 0.004 0.000 1.341 17 V HN 0.391 nan 8.190 nan 0.000 0.522 18 D N -0.457 119.888 120.400 -0.092 0.000 2.433 18 D HA 0.223 4.952 4.640 0.150 0.000 0.211 18 D C 0.202 176.269 176.300 -0.388 0.000 1.114 18 D CA 0.232 54.064 54.000 -0.281 0.000 0.837 18 D CB 0.496 41.213 40.800 -0.137 0.000 0.984 18 D HN 0.435 nan 8.370 nan 0.000 0.505 19 I N 0.910 121.311 120.570 -0.283 0.000 2.468 19 I HA 0.664 4.924 4.170 0.150 0.000 0.284 19 I C -0.878 175.041 176.117 -0.329 0.000 1.038 19 I CA -0.799 60.192 61.300 -0.514 0.000 1.083 19 I CB 1.906 39.652 38.000 -0.423 0.000 1.223 19 I HN 0.035 nan 8.210 nan 0.000 0.443 20 A N 4.872 127.489 122.820 -0.339 0.000 2.604 20 A HA 0.722 5.132 4.320 0.150 0.000 0.295 20 A C -1.858 175.530 177.584 -0.326 0.000 1.067 20 A CA -0.483 51.444 52.037 -0.184 0.000 0.683 20 A CB 1.088 20.101 19.000 0.022 0.000 1.281 20 A HN 0.495 nan 8.150 nan 0.000 0.407 21 Y N 0.957 121.179 120.300 -0.131 0.000 2.335 21 Y HA 0.529 5.169 4.550 0.150 0.000 0.331 21 Y C 0.744 176.586 175.900 -0.097 0.000 1.094 21 Y CA 0.611 58.645 58.100 -0.110 0.000 1.253 21 Y CB 0.976 39.378 38.460 -0.097 0.000 1.203 21 Y HN 0.683 nan 8.280 nan 0.000 0.508 22 I N -0.161 120.421 120.570 0.020 0.000 3.074 22 I HA 0.702 4.961 4.170 0.150 0.000 0.310 22 I C -1.527 174.587 176.117 -0.004 0.000 1.153 22 I CA -1.317 59.967 61.300 -0.027 0.000 0.993 22 I CB 2.735 40.587 38.000 -0.247 0.000 1.237 22 I HN 0.361 nan 8.210 nan 0.000 0.443 23 K N 3.684 124.076 120.400 -0.015 0.000 2.318 23 K HA 0.680 5.090 4.320 0.150 0.000 0.249 23 K C -1.204 175.320 176.600 -0.126 0.000 0.942 23 K CA -0.735 55.487 56.287 -0.108 0.000 0.808 23 K CB 2.892 35.300 32.500 -0.153 0.000 1.189 23 K HN 0.522 nan 8.250 nan 0.000 0.428 24 I N 2.745 123.244 120.570 -0.119 0.000 2.707 24 I HA 0.394 4.654 4.170 0.150 0.000 0.309 24 I C -1.796 174.232 176.117 -0.148 0.000 1.001 24 I CA -2.104 59.173 61.300 -0.038 0.000 1.129 24 I CB 1.482 39.545 38.000 0.105 0.000 1.308 24 I HN 0.491 nan 8.210 nan 0.000 0.466 30 M N -0.732 118.890 119.600 0.038 0.000 2.520 30 M HA 0.611 5.181 4.480 0.150 0.000 0.283 30 M C -0.943 175.387 176.300 0.050 0.000 1.237 30 M CA -1.066 54.291 55.300 0.095 0.000 0.885 30 M CB 2.290 34.953 32.600 0.106 0.000 1.727 30 M HN 0.210 nan 8.290 nan 0.000 0.468 31 Q N 1.322 121.175 119.800 0.089 0.000 2.306 31 Q HA 0.521 4.951 4.340 0.150 0.000 0.241 31 Q C -2.451 173.569 176.000 0.032 0.000 0.948 31 Q CA -1.350 54.490 55.803 0.062 0.000 0.886 31 Q CB 0.629 29.417 28.738 0.084 0.000 1.227 31 Q HN 0.466 nan 8.270 nan 0.000 0.457 32 P HA 0.011 nan 4.420 nan 0.000 0.269 32 P C -0.767 176.640 177.300 0.179 0.000 1.209 32 P CA -0.103 63.063 63.100 0.110 0.000 0.776 32 P CB 0.523 32.321 31.700 0.163 0.000 0.876 33 V N -0.647 119.334 119.914 0.111 0.000 2.769 33 V HA 0.520 4.730 4.120 0.150 0.000 0.312 33 V C -0.162 175.893 176.094 -0.064 0.000 1.061 33 V CA -1.273 61.082 62.300 0.091 0.000 0.931 33 V CB 1.876 33.657 31.823 -0.070 0.000 1.010 33 V HN 0.320 nan 8.190 nan 0.000 0.433 34 K N 2.287 122.544 120.400 -0.238 0.000 2.322 34 K HA 0.707 5.117 4.320 0.150 0.000 0.283 34 K C -0.182 176.263 176.600 -0.258 0.000 1.042 34 K CA 0.311 56.205 56.287 -0.657 0.000 0.958 34 K CB 0.886 32.963 32.500 -0.705 0.000 0.984 34 K HN 1.209 nan 8.250 nan 0.000 0.473 35 A N 3.907 126.490 122.820 -0.396 0.000 2.515 35 A HA 0.752 5.161 4.320 0.150 0.000 0.296 35 A C -1.676 175.678 177.584 -0.384 0.000 1.094 35 A CA -0.773 51.219 52.037 -0.075 0.000 0.718 35 A CB 0.813 19.883 19.000 0.117 0.000 1.307 35 A HN 0.587 nan 8.150 nan 0.000 0.408 36 F N 0.511 120.488 119.950 0.046 0.000 2.539 36 F HA 0.468 5.085 4.527 0.149 0.000 0.318 36 F C 0.297 175.800 175.800 -0.495 0.000 1.135 36 F CA -0.470 57.261 58.000 -0.448 0.000 0.915 36 F CB 2.410 41.016 39.000 -0.658 0.000 1.176 36 F HN 0.542 nan 8.300 nan 0.000 0.440 37 K N 4.923 124.803 120.400 -0.866 0.000 2.250 37 K HA 0.332 4.742 4.320 0.150 0.000 0.280 37 K C 0.948 177.342 176.600 -0.342 0.000 1.098 37 K CA -0.151 55.454 56.287 -1.137 0.000 0.916 37 K CB 0.292 31.769 32.500 -1.706 0.000 1.209 37 K HN 0.862 nan 8.250 nan 0.000 0.461 38 I N -0.002 120.456 120.570 -0.186 0.000 3.059 38 I HA 0.150 4.409 4.170 0.150 0.000 0.270 38 I C 0.313 176.308 176.117 -0.204 0.000 1.238 38 I CA 0.153 61.429 61.300 -0.040 0.000 1.478 38 I CB -0.074 37.878 38.000 -0.080 0.000 1.097 38 I HN 0.533 nan 8.210 nan 0.000 0.455 39 H N 0.304 119.130 119.070 -0.406 0.000 3.037 39 H HA 0.334 4.980 4.556 0.150 0.000 0.336 39 H C -0.713 174.414 175.328 -0.334 0.000 1.323 39 H CA -0.855 54.896 56.048 -0.495 0.000 1.159 39 H CB 0.946 30.197 29.762 -0.852 0.000 1.882 39 H HN 0.056 nan 8.280 nan 0.000 0.535 40 N N 2.851 121.294 118.700 -0.429 0.000 2.223 40 N HA -0.050 4.780 4.740 0.150 0.000 0.271 40 N C -0.332 175.219 175.510 0.068 0.000 1.315 40 N CA 1.164 54.124 53.050 -0.149 0.000 0.835 40 N CB 0.206 38.591 38.487 -0.170 0.000 1.066 40 N HN 0.655 nan 8.380 nan 0.000 0.486 41 K N 0.943 121.397 120.400 0.091 0.000 3.512 41 K HA -0.182 4.228 4.320 0.150 0.000 0.309 41 K C -0.619 176.110 176.600 0.215 0.000 1.350 41 K CA 0.846 57.242 56.287 0.181 0.000 0.960 41 K CB -2.225 30.374 32.500 0.165 0.000 1.290 41 K HN 0.621 nan 8.250 nan 0.000 0.454 42 I N 0.031 120.685 120.570 0.139 0.000 2.478 42 I HA 0.376 4.636 4.170 0.150 0.000 0.287 42 I C -0.532 175.608 176.117 0.039 0.000 1.042 42 I CA -0.718 60.656 61.300 0.124 0.000 1.067 42 I CB 1.157 39.183 38.000 0.043 0.000 1.233 42 I HN -0.084 nan 8.210 nan 0.000 0.431 43 W N 5.045 126.348 121.300 0.006 0.000 2.781 43 W HA 0.705 5.455 4.660 0.149 0.000 0.345 43 W C -0.816 175.746 176.519 0.072 0.000 1.085 43 W CA -0.732 56.627 57.345 0.025 0.000 1.198 43 W CB 1.744 31.209 29.460 0.008 0.000 1.423 43 W HN -0.023 nan 8.180 nan 0.000 0.532 44 V N 3.950 124.089 119.914 0.375 0.000 2.540 44 V HA 0.470 4.679 4.120 0.150 0.000 0.302 44 V C -0.412 175.934 176.094 0.419 0.000 1.035 44 V CA -0.984 61.539 62.300 0.372 0.000 0.873 44 V CB 1.511 33.530 31.823 0.326 0.000 0.992 44 V HN 0.348 nan 8.190 nan 0.000 0.428 45 I N 6.572 127.359 120.570 0.361 0.000 2.405 45 I HA 0.340 4.599 4.170 0.150 0.000 0.280 45 I C -2.320 173.905 176.117 0.180 0.000 1.027 45 I CA -1.813 59.658 61.300 0.285 0.000 1.161 45 I CB 2.339 40.473 38.000 0.223 0.000 1.300 45 I HN 0.443 nan 8.210 nan 0.000 0.463 46 P HA 0.172 nan 4.420 nan 0.000 0.226 46 P C -0.647 176.501 177.300 -0.253 0.000 1.783 46 P CA 0.208 63.157 63.100 -0.252 0.000 0.980 46 P CB 0.020 31.667 31.700 -0.087 0.000 1.967 47 E N 0.920 121.035 120.200 -0.143 0.000 2.343 47 E HA 0.347 4.787 4.350 0.150 0.000 0.270 47 E C 0.103 176.692 176.600 -0.019 0.000 0.895 47 E CA -0.971 55.412 56.400 -0.028 0.000 0.767 47 E CB 1.807 31.638 29.700 0.219 0.000 1.248 47 E HN 0.080 nan 8.360 nan 0.000 0.440 48 R N 1.206 121.687 120.500 -0.032 0.000 2.623 48 R HA 0.040 4.470 4.340 0.150 0.000 0.271 48 R C -0.023 176.290 176.300 0.022 0.000 1.043 48 R CA -0.143 55.955 56.100 -0.003 0.000 1.083 48 R CB 0.035 30.316 30.300 -0.031 0.000 0.974 48 R HN 0.412 nan 8.270 nan 0.000 0.436 49 D N 1.863 122.297 120.400 0.057 0.000 2.435 49 D HA 0.001 4.731 4.640 0.150 0.000 0.230 49 D C 0.431 176.639 176.300 -0.153 0.000 1.215 49 D CA -0.032 54.003 54.000 0.058 0.000 0.947 49 D CB 0.346 41.239 40.800 0.155 0.000 1.048 49 D HN 0.497 nan 8.370 nan 0.000 0.512 50 T N 0.130 114.343 114.554 -0.568 0.000 3.186 50 T HA 0.147 4.587 4.350 0.150 0.000 0.257 50 T C 0.935 175.260 174.700 -0.626 0.000 1.029 50 T CA -0.264 61.481 62.100 -0.593 0.000 0.916 50 T CB -0.380 68.116 68.868 -0.619 0.000 1.041 50 T HN 0.164 nan 8.240 nan 0.000 0.562 51 F N 1.447 121.428 119.950 0.052 0.000 2.592 51 F HA 0.195 4.811 4.527 0.149 0.000 0.280 51 F C 2.694 178.535 175.800 0.069 0.000 1.083 51 F CA 0.458 58.492 58.000 0.057 0.000 1.365 51 F CB -0.647 38.395 39.000 0.070 0.000 1.100 51 F HN 0.247 nan 8.300 nan 0.000 0.633 52 T N -2.031 112.643 114.554 0.200 0.000 2.951 52 T HA -0.033 4.406 4.350 0.150 0.000 0.268 52 T C 0.706 175.471 174.700 0.108 0.000 1.073 52 T CA 0.847 63.006 62.100 0.099 0.000 1.134 52 T CB -0.273 68.469 68.868 -0.209 0.000 0.884 52 T HN 0.044 nan 8.240 nan 0.000 0.479 53 N N 1.468 120.209 118.700 0.068 0.000 2.448 53 N HA 0.368 5.198 4.740 0.150 0.000 0.279 53 N C -2.533 173.004 175.510 0.045 0.000 1.025 53 N CA -2.453 50.630 53.050 0.055 0.000 0.898 53 N CB 2.332 40.834 38.487 0.024 0.000 1.303 53 N HN -0.153 nan 8.380 nan 0.000 0.495 54 P HA -0.053 nan 4.420 nan 0.000 0.219 54 P C 0.202 177.511 177.300 0.015 0.000 1.146 54 P CA 1.230 64.350 63.100 0.033 0.000 0.808 54 P CB 0.447 32.167 31.700 0.034 0.000 0.779 55 E N -0.396 119.814 120.200 0.016 0.000 2.502 55 E HA -0.016 4.424 4.350 0.150 0.000 0.194 55 E C 0.208 176.810 176.600 0.003 0.000 1.062 55 E CA 0.325 56.730 56.400 0.009 0.000 0.867 55 E CB -0.067 29.640 29.700 0.012 0.000 0.888 55 E HN 0.459 nan 8.360 nan 0.000 0.510 56 E N -0.025 120.175 120.200 -0.000 0.000 3.896 56 E HA 0.149 4.588 4.350 0.150 0.000 0.217 56 E C 0.344 176.921 176.600 -0.038 0.000 1.150 56 E CA -0.294 56.101 56.400 -0.008 0.000 1.338 56 E CB 1.201 30.904 29.700 0.005 0.000 1.242 56 E HN 0.156 nan 8.360 nan 0.000 0.435 57 G N 1.289 110.063 108.800 -0.043 0.000 3.088 57 G HA2 -0.030 4.020 3.960 0.150 0.000 0.217 57 G HA3 -0.030 4.020 3.960 0.150 0.000 0.217 57 G C 0.263 175.113 174.900 -0.083 0.000 1.159 57 G CA 0.014 45.068 45.100 -0.077 0.000 0.760 57 G HN 0.368 nan 8.290 nan 0.000 0.550 58 D N -0.947 119.420 120.400 -0.055 0.000 2.636 58 D HA 0.300 5.029 4.640 0.150 0.000 0.275 58 D C 0.125 176.412 176.300 -0.021 0.000 1.130 58 D CA -0.794 53.179 54.000 -0.045 0.000 1.031 58 D CB 0.838 41.619 40.800 -0.033 0.000 1.451 58 D HN -0.039 nan 8.370 nan 0.000 0.505 59 L N -0.027 121.191 121.223 -0.007 0.000 3.122 59 L HA 0.256 4.685 4.340 0.150 0.000 0.274 59 L C 0.030 176.935 176.870 0.057 0.000 1.222 59 L CA -0.476 54.381 54.840 0.030 0.000 1.028 59 L CB -0.163 41.909 42.059 0.021 0.000 1.386 59 L HN 0.148 nan 8.230 nan 0.000 0.578 60 N N 0.921 119.626 118.700 0.009 0.000 2.495 60 N HA 0.388 5.218 4.740 0.150 0.000 0.280 60 N C -2.395 173.024 175.510 -0.151 0.000 1.168 60 N CA -1.373 51.647 53.050 -0.051 0.000 0.978 60 N CB 0.592 39.035 38.487 -0.072 0.000 1.191 60 N HN -0.184 nan 8.380 nan 0.000 0.497 61 P HA 0.193 nan 4.420 nan 0.000 0.269 61 P C -2.009 175.070 177.300 -0.369 0.000 1.217 61 P CA -0.494 62.116 63.100 -0.816 0.000 0.783 61 P CB -0.463 30.705 31.700 -0.887 0.000 0.898 68 V N -0.837 119.089 119.914 0.021 0.000 3.003 68 V HA 0.311 4.521 4.120 0.150 0.000 0.305 68 V C -2.028 174.008 176.094 -0.097 0.000 1.078 68 V CA -1.023 61.256 62.300 -0.035 0.000 1.083 68 V CB 0.326 32.132 31.823 -0.028 0.000 1.039 68 V HN 0.658 nan 8.190 nan 0.000 0.481 69 P HA -0.085 nan 4.420 nan 0.000 0.214 69 P C 0.540 177.575 177.300 -0.442 0.000 1.163 69 P CA 1.096 63.993 63.100 -0.338 0.000 0.889 69 P CB -0.063 31.197 31.700 -0.734 0.000 0.790 70 V N 0.664 120.232 119.914 -0.577 0.000 2.267 70 V HA 0.285 4.495 4.120 0.150 0.000 0.254 70 V C 0.368 176.212 176.094 -0.418 0.000 1.144 70 V CA 0.174 61.913 62.300 -0.936 0.000 0.992 70 V CB -0.848 30.557 31.823 -0.696 0.000 1.199 70 V HN 0.231 nan 8.190 nan 0.000 0.493 71 S N 3.774 119.321 115.700 -0.254 0.000 2.567 71 S HA 0.770 5.330 4.470 0.150 0.000 0.270 71 S C -1.507 173.073 174.600 -0.035 0.000 1.152 71 S CA -0.828 57.276 58.200 -0.161 0.000 0.835 71 S CB 2.288 65.443 63.200 -0.074 0.000 1.115 71 S HN 0.482 nan 8.310 nan 0.000 0.459 72 Y N 0.620 120.655 120.300 -0.442 0.000 2.442 72 Y HA 0.650 5.289 4.550 0.149 0.000 0.330 72 Y C -2.409 173.123 175.900 -0.612 0.000 1.100 72 Y CA -0.860 57.028 58.100 -0.355 0.000 1.034 72 Y CB 1.288 39.548 38.460 -0.332 0.000 1.285 72 Y HN 0.835 nan 8.280 nan 0.000 0.440 73 Y N 4.013 123.795 120.300 -0.863 0.000 2.393 73 Y HA 0.540 5.179 4.550 0.149 0.000 0.341 73 Y C -0.749 174.728 175.900 -0.704 0.000 0.988 73 Y CA -0.919 56.834 58.100 -0.578 0.000 1.078 73 Y CB 2.040 40.313 38.460 -0.311 0.000 1.203 73 Y HN 0.577 nan 8.280 nan 0.000 0.453 74 D N 0.292 120.552 120.400 -0.233 0.000 2.312 74 D HA 0.081 4.810 4.640 0.150 0.000 0.229 74 D C 0.185 176.520 176.300 0.058 0.000 1.337 74 D CA -0.236 53.725 54.000 -0.065 0.000 0.964 74 D CB 0.728 41.547 40.800 0.031 0.000 1.456 74 D HN 0.407 nan 8.370 nan 0.000 0.547 75 S N 1.242 116.970 115.700 0.048 0.000 2.500 75 S HA -0.166 4.394 4.470 0.150 0.000 0.239 75 S C 1.666 176.303 174.600 0.063 0.000 0.989 75 S CA 1.494 59.726 58.200 0.053 0.000 0.951 75 S CB -0.513 62.703 63.200 0.027 0.000 0.759 75 S HN 0.564 nan 8.310 nan 0.000 0.523 76 T N -2.490 112.116 114.554 0.087 0.000 3.065 76 T HA 0.148 4.588 4.350 0.150 0.000 0.252 76 T C 0.422 175.191 174.700 0.115 0.000 1.099 76 T CA -0.518 61.631 62.100 0.082 0.000 1.063 76 T CB -0.706 68.208 68.868 0.077 0.000 0.948 76 T HN 0.432 nan 8.240 nan 0.000 0.506 77 Y N 2.593 122.942 120.300 0.082 0.000 2.620 77 Y HA 0.360 4.999 4.550 0.149 0.000 0.330 77 Y C 0.663 176.611 175.900 0.080 0.000 1.186 77 Y CA -1.584 56.593 58.100 0.127 0.000 1.467 77 Y CB 0.181 38.777 38.460 0.226 0.000 1.262 77 Y HN 0.167 nan 8.280 nan 0.000 0.550 78 L N 4.593 125.366 121.223 -0.750 0.000 3.730 78 L HA -0.275 4.155 4.340 0.150 0.000 0.410 78 L C 0.735 177.407 176.870 -0.329 0.000 1.234 78 L CA 1.548 55.958 54.840 -0.716 0.000 0.911 78 L CB -1.948 39.514 42.059 -0.994 0.000 1.942 78 L HN 0.803 nan 8.230 nan 0.000 0.860 79 S N -4.030 111.558 115.700 -0.187 0.000 2.505 79 S HA 0.301 4.861 4.470 0.150 0.000 0.216 79 S C 0.808 175.363 174.600 -0.075 0.000 1.018 79 S CA 0.364 58.507 58.200 -0.096 0.000 0.911 79 S CB 0.269 63.447 63.200 -0.037 0.000 0.818 79 S HN 0.794 nan 8.310 nan 0.000 0.497 80 T N -0.402 114.099 114.554 -0.088 0.000 2.943 80 T HA 0.480 4.920 4.350 0.150 0.000 0.284 80 T C 0.079 174.713 174.700 -0.110 0.000 1.015 80 T CA -0.537 61.531 62.100 -0.054 0.000 1.042 80 T CB 1.235 70.091 68.868 -0.020 0.000 1.055 80 T HN -0.167 nan 8.240 nan 0.000 0.500 81 D N 0.666 121.039 120.400 -0.046 0.000 2.144 81 D HA -0.094 4.636 4.640 0.150 0.000 0.199 81 D C 1.849 178.106 176.300 -0.072 0.000 0.984 81 D CA 1.094 55.063 54.000 -0.052 0.000 0.834 81 D CB -0.301 40.591 40.800 0.153 0.000 0.955 81 D HN 0.648 nan 8.370 nan 0.000 0.465 82 N N 0.902 119.589 118.700 -0.021 0.000 2.142 82 N HA -0.133 4.697 4.740 0.150 0.000 0.186 82 N C 1.440 176.928 175.510 -0.035 0.000 1.023 82 N CA 1.021 54.068 53.050 -0.005 0.000 0.852 82 N CB 0.084 38.579 38.487 0.014 0.000 0.998 82 N HN 0.199 nan 8.380 nan 0.000 0.424 83 E N 0.036 120.199 120.200 -0.061 0.000 2.077 83 E HA -0.150 4.290 4.350 0.150 0.000 0.193 83 E C 1.766 178.303 176.600 -0.105 0.000 0.989 83 E CA 0.995 57.359 56.400 -0.059 0.000 0.800 83 E CB 0.003 29.648 29.700 -0.092 0.000 0.746 83 E HN 0.407 nan 8.360 nan 0.000 0.452 84 K N 0.615 120.853 120.400 -0.269 0.000 2.148 84 K HA -0.159 4.251 4.320 0.150 0.000 0.204 84 K C 1.836 178.304 176.600 -0.219 0.000 1.050 84 K CA 1.333 57.369 56.287 -0.418 0.000 0.942 84 K CB -0.047 31.805 32.500 -1.079 0.000 0.724 84 K HN 0.023 nan 8.250 nan 0.000 0.446 85 D N 1.030 121.353 120.400 -0.128 0.000 2.097 85 D HA -0.126 4.604 4.640 0.150 0.000 0.195 85 D C 1.652 177.966 176.300 0.023 0.000 0.989 85 D CA 1.101 55.116 54.000 0.024 0.000 0.827 85 D CB -0.007 40.835 40.800 0.069 0.000 0.966 85 D HN 0.066 nan 8.370 nan 0.000 0.456 86 N N -0.828 117.886 118.700 0.022 0.000 2.244 86 N HA -0.173 4.656 4.740 0.150 0.000 0.183 86 N C 1.653 177.194 175.510 0.052 0.000 1.016 86 N CA 0.495 53.562 53.050 0.027 0.000 0.866 86 N CB -0.289 38.209 38.487 0.020 0.000 0.980 86 N HN 0.369 nan 8.380 nan 0.000 0.430 87 Y N 1.423 121.702 120.300 -0.034 0.000 2.145 87 Y HA -0.173 4.466 4.550 0.149 0.000 0.286 87 Y C 2.344 178.255 175.900 0.019 0.000 1.145 87 Y CA 1.087 59.191 58.100 0.005 0.000 1.148 87 Y CB -0.399 38.053 38.460 -0.013 0.000 0.981 87 Y HN -0.078 nan 8.280 nan 0.000 0.507 88 L N 1.079 122.404 121.223 0.171 0.000 2.012 88 L HA -0.224 4.205 4.340 0.150 0.000 0.210 88 L C 2.158 179.034 176.870 0.010 0.000 1.073 88 L CA 1.987 56.863 54.840 0.060 0.000 0.748 88 L CB -0.731 41.272 42.059 -0.094 0.000 0.891 88 L HN 0.166 nan 8.230 nan 0.000 0.431 89 K N -1.106 119.295 120.400 0.002 0.000 2.097 89 K HA -0.066 4.344 4.320 0.150 0.000 0.205 89 K C 1.990 178.576 176.600 -0.023 0.000 1.050 89 K CA 1.109 57.395 56.287 -0.001 0.000 0.938 89 K CB -0.613 31.887 32.500 0.000 0.000 0.718 89 K HN 0.529 nan 8.250 nan 0.000 0.442 90 G N 0.942 109.703 108.800 -0.064 0.000 2.404 90 G HA2 -0.184 3.866 3.960 0.150 0.000 0.215 90 G HA3 -0.184 3.866 3.960 0.150 0.000 0.215 90 G C 1.587 176.436 174.900 -0.085 0.000 1.174 90 G CA 0.466 45.499 45.100 -0.111 0.000 0.780 90 G HN 0.070 nan 8.290 nan 0.000 0.537 91 V N 1.081 120.935 119.914 -0.099 0.000 2.343 91 V HA -0.190 4.020 4.120 0.150 0.000 0.247 91 V C 3.158 179.365 176.094 0.189 0.000 1.051 91 V CA 2.339 64.654 62.300 0.024 0.000 1.036 91 V CB -0.887 30.935 31.823 -0.000 0.000 0.654 91 V HN 0.375 nan 8.190 nan 0.000 0.451 92 T N -0.531 114.103 114.554 0.134 0.000 2.708 92 T HA -0.262 4.178 4.350 0.150 0.000 0.266 92 T C 1.968 176.751 174.700 0.139 0.000 1.037 92 T CA 1.924 64.116 62.100 0.155 0.000 1.146 92 T CB -0.215 68.700 68.868 0.079 0.000 0.865 92 T HN 0.466 nan 8.240 nan 0.000 0.435 93 K N 0.639 121.076 120.400 0.062 0.000 2.057 93 K HA -0.025 4.385 4.320 0.150 0.000 0.207 93 K C 2.209 178.828 176.600 0.032 0.000 1.049 93 K CA 1.062 57.372 56.287 0.039 0.000 0.931 93 K CB -0.252 32.255 32.500 0.012 0.000 0.714 93 K HN 0.301 nan 8.250 nan 0.000 0.440 94 L N -0.168 121.050 121.223 -0.007 0.000 2.056 94 L HA -0.136 4.293 4.340 0.150 0.000 0.207 94 L C 2.272 179.063 176.870 -0.132 0.000 1.078 94 L CA 1.040 55.821 54.840 -0.098 0.000 0.749 94 L CB -0.486 41.461 42.059 -0.186 0.000 0.901 94 L HN 0.124 nan 8.230 nan 0.000 0.433 95 F N 0.698 120.589 119.950 -0.098 0.000 2.120 95 F HA -0.245 4.371 4.527 0.150 0.000 0.300 95 F C 2.735 178.494 175.800 -0.068 0.000 1.095 95 F CA 1.444 59.372 58.000 -0.119 0.000 1.249 95 F CB -0.266 38.713 39.000 -0.035 0.000 0.995 95 F HN 0.085 nan 8.300 nan 0.000 0.480 96 E N -0.149 120.154 120.200 0.172 0.000 2.106 96 E HA -0.210 4.230 4.350 0.150 0.000 0.192 96 E C 2.234 178.867 176.600 0.055 0.000 0.984 96 E CA 0.881 57.359 56.400 0.130 0.000 0.806 96 E CB -0.492 29.254 29.700 0.076 0.000 0.750 96 E HN 0.401 nan 8.360 nan 0.000 0.458 97 R N 0.792 121.291 120.500 -0.002 0.000 2.081 97 R HA -0.067 4.363 4.340 0.150 0.000 0.235 97 R C 2.456 178.864 176.300 0.180 0.000 1.131 97 R CA 1.014 57.107 56.100 -0.011 0.000 0.960 97 R CB -0.255 29.995 30.300 -0.084 0.000 0.856 97 R HN 0.088 nan 8.270 nan 0.000 0.436 98 I N -0.360 120.293 120.570 0.138 0.000 2.142 98 I HA -0.305 3.955 4.170 0.150 0.000 0.240 98 I C 2.072 178.254 176.117 0.108 0.000 1.078 98 I CA 1.396 62.801 61.300 0.175 0.000 1.343 98 I CB -0.395 37.538 38.000 -0.110 0.000 1.046 98 I HN 0.251 nan 8.210 nan 0.000 0.405 99 Y N 1.599 121.848 120.300 -0.084 0.000 2.421 99 Y HA -0.238 4.402 4.550 0.149 0.000 0.292 99 Y C 2.758 178.658 175.900 -0.000 0.000 1.136 99 Y CA 1.310 59.352 58.100 -0.096 0.000 1.255 99 Y CB -0.229 38.178 38.460 -0.088 0.000 0.991 99 Y HN 0.250 nan 8.280 nan 0.000 0.552 100 S N -1.149 114.597 115.700 0.076 0.000 2.515 100 S HA -0.034 4.525 4.470 0.150 0.000 0.231 100 S C 0.935 175.559 174.600 0.039 0.000 0.987 100 S CA 0.318 58.553 58.200 0.058 0.000 0.936 100 S CB -1.233 62.008 63.200 0.069 0.000 0.766 100 S HN 0.440 nan 8.310 nan 0.000 0.528 101 T N -0.890 113.662 114.554 -0.003 0.000 2.907 101 T HA 0.411 4.851 4.350 0.150 0.000 0.284 101 T C 0.228 174.803 174.700 -0.208 0.000 1.004 101 T CA -0.678 61.397 62.100 -0.042 0.000 1.063 101 T CB 1.280 70.073 68.868 -0.126 0.000 0.992 101 T HN -0.097 nan 8.240 nan 0.000 0.483 102 D N 0.639 120.939 120.400 -0.166 0.000 2.117 102 D HA -0.085 4.644 4.640 0.150 0.000 0.197 102 D C 1.883 177.906 176.300 -0.461 0.000 0.987 102 D CA 0.792 54.653 54.000 -0.231 0.000 0.829 102 D CB -0.176 40.596 40.800 -0.046 0.000 0.961 102 D HN 0.433 nan 8.370 nan 0.000 0.460 103 L N 0.821 121.467 121.223 -0.961 0.000 2.056 103 L HA 0.013 4.443 4.340 0.150 0.000 0.207 103 L C 2.202 178.701 176.870 -0.617 0.000 1.078 103 L CA 1.935 56.159 54.840 -1.026 0.000 0.749 103 L CB -0.825 40.096 42.059 -1.897 0.000 0.901 103 L HN 0.045 nan 8.230 nan 0.000 0.433 104 G N -1.031 107.535 108.800 -0.391 0.000 2.408 104 G HA2 -0.276 3.774 3.960 0.150 0.000 0.217 104 G HA3 -0.276 3.774 3.960 0.150 0.000 0.217 104 G C 1.788 176.576 174.900 -0.186 0.000 1.150 104 G CA 0.668 45.732 45.100 -0.060 0.000 0.776 104 G HN 0.404 nan 8.290 nan 0.000 0.542 105 R N -0.276 120.063 120.500 -0.269 0.000 2.081 105 R HA -0.002 4.428 4.340 0.150 0.000 0.235 105 R C 2.560 178.770 176.300 -0.151 0.000 1.131 105 R CA 1.484 57.419 56.100 -0.274 0.000 0.960 105 R CB -0.304 29.710 30.300 -0.477 0.000 0.856 105 R HN 0.371 nan 8.270 nan 0.000 0.436 106 M N 0.384 119.869 119.600 -0.191 0.000 2.080 106 M HA -0.197 4.373 4.480 0.150 0.000 0.260 106 M C 2.283 178.436 176.300 -0.246 0.000 1.068 106 M CA 1.414 56.645 55.300 -0.114 0.000 1.109 106 M CB -0.398 32.193 32.600 -0.014 0.000 1.342 106 M HN 0.225 nan 8.290 nan 0.000 0.405 107 L N 0.602 121.463 121.223 -0.603 0.000 2.017 107 L HA -0.154 4.276 4.340 0.150 0.000 0.208 107 L C 2.087 178.750 176.870 -0.344 0.000 1.073 107 L CA 1.872 56.174 54.840 -0.897 0.000 0.745 107 L CB -0.633 40.956 42.059 -0.784 0.000 0.894 107 L HN 0.253 nan 8.230 nan 0.000 0.432 108 L N -1.130 119.958 121.223 -0.224 0.000 2.093 108 L HA -0.190 4.240 4.340 0.150 0.000 0.208 108 L C 2.331 179.225 176.870 0.040 0.000 1.085 108 L CA 1.588 56.351 54.840 -0.129 0.000 0.755 108 L CB -0.917 40.944 42.059 -0.330 0.000 0.904 108 L HN 0.308 nan 8.230 nan 0.000 0.435 109 T N -1.110 113.487 114.554 0.072 0.000 2.708 109 T HA -0.172 4.268 4.350 0.150 0.000 0.266 109 T C 2.146 176.928 174.700 0.137 0.000 1.037 109 T CA 1.687 63.869 62.100 0.138 0.000 1.146 109 T CB -0.129 68.814 68.868 0.125 0.000 0.865 109 T HN 0.262 nan 8.240 nan 0.000 0.435 110 S N 1.029 116.794 115.700 0.109 0.000 2.370 110 S HA -0.013 4.547 4.470 0.150 0.000 0.226 110 S C 2.040 176.813 174.600 0.288 0.000 1.033 110 S CA 0.891 59.206 58.200 0.191 0.000 1.011 110 S CB -0.432 62.871 63.200 0.171 0.000 0.852 110 S HN 0.405 nan 8.310 nan 0.000 0.457 111 I N 1.007 121.687 120.570 0.183 0.000 2.179 111 I HA -0.148 4.112 4.170 0.150 0.000 0.242 111 I C 2.117 178.344 176.117 0.183 0.000 1.088 111 I CA 0.985 62.403 61.300 0.196 0.000 1.357 111 I CB -0.381 37.687 38.000 0.114 0.000 1.051 111 I HN 0.150 nan 8.210 nan 0.000 0.409 112 V N 0.665 120.686 119.914 0.179 0.000 2.515 112 V HA -0.222 3.988 4.120 0.150 0.000 0.250 112 V C 2.348 178.522 176.094 0.133 0.000 1.058 112 V CA 1.667 64.074 62.300 0.178 0.000 1.064 112 V CB -0.769 31.191 31.823 0.229 0.000 0.675 112 V HN 0.375 nan 8.190 nan 0.000 0.461 113 R N 0.402 120.983 120.500 0.136 0.000 2.236 113 R HA 0.045 4.475 4.340 0.150 0.000 0.208 113 R C 1.713 178.012 176.300 -0.002 0.000 1.036 113 R CA 0.742 56.892 56.100 0.082 0.000 1.001 113 R CB -0.265 30.109 30.300 0.123 0.000 0.896 113 R HN 0.518 nan 8.270 nan 0.000 0.464 114 G N 1.772 110.566 108.800 -0.009 0.000 3.581 114 G HA2 0.112 4.162 3.960 0.150 0.000 0.255 114 G HA3 0.112 4.162 3.960 0.150 0.000 0.255 114 G C 0.240 175.030 174.900 -0.182 0.000 1.121 114 G CA -0.448 44.441 45.100 -0.352 0.000 1.739 114 G HN 0.035 nan 8.290 nan 0.000 0.646 115 I N 1.082 121.615 120.570 -0.062 0.000 2.821 115 I HA 0.030 4.290 4.170 0.150 0.000 0.294 115 I C -1.924 174.330 176.117 0.228 0.000 1.210 115 I CA -2.192 59.167 61.300 0.099 0.000 1.430 115 I CB 0.267 38.300 38.000 0.054 0.000 1.356 115 I HN 0.063 nan 8.210 nan 0.000 0.563 116 P HA -0.026 nan 4.420 nan 0.000 0.265 116 P C -0.197 177.352 177.300 0.414 0.000 1.193 116 P CA -0.080 63.193 63.100 0.288 0.000 0.765 116 P CB 0.285 32.137 31.700 0.253 0.000 0.823 117 F N 3.457 123.443 119.950 0.061 0.000 2.563 117 F HA 0.121 4.740 4.527 0.152 0.000 0.363 117 F C -0.101 175.646 175.800 -0.088 0.000 1.123 117 F CA -0.235 57.539 58.000 -0.376 0.000 1.307 117 F CB 0.190 38.748 39.000 -0.736 0.000 1.115 117 F HN 0.335 nan 8.300 nan 0.000 0.592 118 W N 5.979 126.516 121.300 -1.272 0.000 1.836 118 W HA 0.348 5.097 4.660 0.148 0.000 0.449 118 W C 0.912 176.776 176.519 -1.092 0.000 0.787 118 W CA -0.761 56.096 57.345 -0.814 0.000 1.729 118 W CB 0.326 29.530 29.460 -0.427 0.000 1.802 118 W HN 0.682 nan 8.180 nan 0.000 0.257 119 G N 0.162 108.655 108.800 -0.512 0.000 3.690 119 G HA2 0.205 4.255 3.960 0.150 0.000 0.283 119 G HA3 0.205 4.255 3.960 0.150 0.000 0.283 119 G C 1.256 176.165 174.900 0.016 0.000 1.057 119 G CA 0.130 45.122 45.100 -0.180 0.000 0.821 119 G HN 0.511 nan 8.290 nan 0.000 0.526 120 G N 0.057 108.818 108.800 -0.064 0.000 2.712 120 G HA2 0.153 4.203 3.960 0.150 0.000 0.212 120 G HA3 0.153 4.203 3.960 0.150 0.000 0.212 120 G C 0.829 175.747 174.900 0.031 0.000 1.142 120 G CA 0.444 45.547 45.100 0.004 0.000 0.789 120 G HN 0.443 nan 8.290 nan 0.000 0.535 121 S N 0.023 115.733 115.700 0.017 0.000 2.565 121 S HA 0.364 4.923 4.470 0.150 0.000 0.274 121 S C 1.505 176.142 174.600 0.062 0.000 1.309 121 S CA 0.287 58.507 58.200 0.034 0.000 1.043 121 S CB 1.063 64.283 63.200 0.034 0.000 0.939 121 S HN 0.289 nan 8.310 nan 0.000 0.504 122 T N 2.027 116.615 114.554 0.057 0.000 3.092 122 T HA 0.394 4.834 4.350 0.150 0.000 0.258 122 T C 0.297 175.026 174.700 0.049 0.000 1.031 122 T CA -0.127 62.009 62.100 0.060 0.000 0.925 122 T CB -0.481 68.420 68.868 0.056 0.000 1.036 122 T HN 0.502 nan 8.240 nan 0.000 0.544 123 I N 2.272 122.869 120.570 0.045 0.000 2.355 123 I HA 0.306 4.566 4.170 0.150 0.000 0.288 123 I C 0.278 176.423 176.117 0.048 0.000 0.999 123 I CA -0.817 60.507 61.300 0.041 0.000 1.163 123 I CB 1.676 39.697 38.000 0.035 0.000 1.316 123 I HN -0.081 nan 8.210 nan 0.000 0.454 124 D N 2.680 123.108 120.400 0.048 0.000 2.221 124 D HA -0.145 4.585 4.640 0.150 0.000 0.204 124 D C 1.961 178.295 176.300 0.055 0.000 0.982 124 D CA 1.639 55.672 54.000 0.054 0.000 0.857 124 D CB 0.115 40.943 40.800 0.046 0.000 0.934 124 D HN 0.615 nan 8.370 nan 0.000 0.475 125 T N -2.394 112.189 114.554 0.048 0.000 3.129 125 T HA 0.134 4.574 4.350 0.150 0.000 0.251 125 T C 0.559 175.293 174.700 0.055 0.000 1.117 125 T CA -0.116 62.014 62.100 0.048 0.000 1.034 125 T CB 0.283 69.174 68.868 0.039 0.000 0.968 125 T HN 0.007 nan 8.240 nan 0.000 0.526 126 E N 0.450 120.685 120.200 0.059 0.000 2.238 126 E HA 0.615 5.055 4.350 0.150 0.000 0.267 126 E C -1.691 174.955 176.600 0.077 0.000 0.887 126 E CA -1.028 55.413 56.400 0.067 0.000 0.769 126 E CB 2.280 32.014 29.700 0.056 0.000 1.187 126 E HN 0.065 nan 8.360 nan 0.000 0.416 127 L N 2.869 124.157 121.223 0.109 0.000 2.296 127 L HA 0.464 4.894 4.340 0.150 0.000 0.286 127 L C -1.014 175.990 176.870 0.223 0.000 1.023 127 L CA -0.064 54.859 54.840 0.138 0.000 0.812 127 L CB 0.843 42.999 42.059 0.161 0.000 1.223 127 L HN 0.414 nan 8.230 nan 0.000 0.421 128 K N 3.567 124.033 120.400 0.111 0.000 2.498 128 K HA 0.479 4.889 4.320 0.150 0.000 0.254 128 K C -1.477 174.848 176.600 -0.458 0.000 0.933 128 K CA -0.766 55.464 56.287 -0.095 0.000 0.806 128 K CB 2.377 34.823 32.500 -0.090 0.000 1.301 128 K HN 0.431 nan 8.250 nan 0.000 0.432 129 V N 4.683 123.919 119.914 -1.129 0.000 3.096 129 V HA 0.210 4.420 4.120 0.150 0.000 0.306 129 V C -0.051 175.729 176.094 -0.524 0.000 1.088 129 V CA 0.012 61.519 62.300 -1.321 0.000 1.129 129 V CB 0.589 31.556 31.823 -1.427 0.000 1.014 129 V HN 0.620 nan 8.190 nan 0.000 0.486 130 I N 4.466 124.843 120.570 -0.322 0.000 2.315 130 I HA 0.223 4.483 4.170 0.150 0.000 0.291 130 I C 1.015 177.084 176.117 -0.080 0.000 1.006 130 I CA -0.121 61.120 61.300 -0.097 0.000 1.265 130 I CB 1.355 39.385 38.000 0.049 0.000 1.387 130 I HN 0.749 nan 8.210 nan 0.000 0.475 131 D N 2.855 123.213 120.400 -0.070 0.000 2.219 131 D HA -0.182 4.548 4.640 0.150 0.000 0.205 131 D C 1.875 178.150 176.300 -0.042 0.000 0.970 131 D CA 1.584 55.536 54.000 -0.079 0.000 0.851 131 D CB 0.413 41.157 40.800 -0.093 0.000 0.943 131 D HN 0.665 nan 8.370 nan 0.000 0.488 132 T N -2.814 111.739 114.554 -0.001 0.000 3.160 132 T HA 0.012 4.452 4.350 0.150 0.000 0.257 132 T C 0.979 175.791 174.700 0.188 0.000 1.147 132 T CA 0.054 62.175 62.100 0.035 0.000 1.064 132 T CB -0.185 68.714 68.868 0.051 0.000 0.949 132 T HN 0.002 nan 8.240 nan 0.000 0.526 133 N N 0.619 119.402 118.700 0.139 0.000 2.295 133 N HA 0.243 5.072 4.740 0.150 0.000 0.221 133 N C -0.468 175.115 175.510 0.121 0.000 1.129 133 N CA -0.142 53.009 53.050 0.168 0.000 0.836 133 N CB -0.017 38.564 38.487 0.157 0.000 1.040 133 N HN 0.451 nan 8.380 nan 0.000 0.494 134 C N 0.307 119.655 119.300 0.080 0.000 3.044 134 C HA 0.693 5.242 4.460 0.150 0.000 0.315 134 C C 0.323 175.316 174.990 0.006 0.000 1.320 134 C CA -1.178 57.858 59.018 0.032 0.000 1.582 134 C CB 1.444 29.179 27.740 -0.009 0.000 2.039 134 C HN 0.292 nan 8.230 nan 0.000 0.466 135 I N -0.020 120.509 120.570 -0.068 0.000 2.910 135 I HA 0.625 4.885 4.170 0.150 0.000 0.310 135 I C -0.931 175.119 176.117 -0.112 0.000 1.043 135 I CA -0.465 60.760 61.300 -0.125 0.000 1.053 135 I CB 1.373 39.202 38.000 -0.285 0.000 1.242 135 I HN 0.440 nan 8.210 nan 0.000 0.452 136 N N 2.791 121.434 118.700 -0.095 0.000 2.444 136 N HA 0.462 5.292 4.740 0.150 0.000 0.262 136 N C -1.044 174.547 175.510 0.134 0.000 0.974 136 N CA -0.335 52.721 53.050 0.010 0.000 0.933 136 N CB 2.305 40.721 38.487 -0.119 0.000 1.137 136 N HN 0.406 nan 8.380 nan 0.000 0.498 137 V N 3.569 123.556 119.914 0.122 0.000 2.398 137 V HA 0.420 4.629 4.120 0.150 0.000 0.286 137 V C 0.712 176.782 176.094 -0.041 0.000 1.026 137 V CA -0.819 61.490 62.300 0.016 0.000 0.868 137 V CB 1.515 33.324 31.823 -0.024 0.000 0.982 137 V HN 0.489 nan 8.190 nan 0.000 0.443 138 I N 4.885 125.346 120.570 -0.183 0.000 2.452 138 I HA 0.167 4.426 4.170 0.150 0.000 0.287 138 I C 0.704 176.717 176.117 -0.173 0.000 1.079 138 I CA 0.127 61.197 61.300 -0.383 0.000 1.387 138 I CB 0.551 38.319 38.000 -0.386 0.000 1.404 138 I HN 0.686 nan 8.210 nan 0.000 0.522 139 Q N 7.598 127.299 119.800 -0.165 0.000 2.237 139 Q HA 0.210 4.640 4.340 0.150 0.000 0.219 139 Q C -1.562 174.390 176.000 -0.080 0.000 0.999 139 Q CA -1.527 54.226 55.803 -0.084 0.000 0.959 139 Q CB 0.381 29.082 28.738 -0.061 0.000 1.173 139 Q HN 0.371 nan 8.270 nan 0.000 0.527 140 P HA -0.176 nan 4.420 nan 0.000 0.219 140 P C 0.290 177.559 177.300 -0.051 0.000 1.146 140 P CA 1.341 64.415 63.100 -0.044 0.000 0.808 140 P CB 0.087 31.770 31.700 -0.029 0.000 0.779 141 D N -1.857 118.511 120.400 -0.054 0.000 2.349 141 D HA 0.057 4.787 4.640 0.150 0.000 0.224 141 D C 1.449 177.707 176.300 -0.072 0.000 1.029 141 D CA 0.708 54.677 54.000 -0.052 0.000 0.879 141 D CB -0.803 39.974 40.800 -0.038 0.000 0.906 141 D HN 0.222 nan 8.370 nan 0.000 0.528 142 G N 0.046 108.781 108.800 -0.108 0.000 2.195 142 G HA2 -0.272 3.777 3.960 0.150 0.000 0.246 142 G HA3 -0.272 3.777 3.960 0.150 0.000 0.246 142 G C 0.399 175.174 174.900 -0.208 0.000 0.984 142 G CA 0.427 45.437 45.100 -0.151 0.000 0.633 142 G HN 0.852 nan 8.290 nan 0.000 0.525 143 S N -0.425 115.181 115.700 -0.156 0.000 2.652 143 S HA 0.747 5.307 4.470 0.150 0.000 0.270 143 S C -0.099 174.380 174.600 -0.201 0.000 1.243 143 S CA -0.742 57.386 58.200 -0.119 0.000 0.999 143 S CB 1.452 64.636 63.200 -0.026 0.000 0.973 143 S HN 0.383 nan 8.310 nan 0.000 0.544 144 Y N 1.049 121.334 120.300 -0.025 0.000 2.310 144 Y HA 0.511 5.151 4.550 0.150 0.000 0.326 144 Y C 0.964 176.848 175.900 -0.026 0.000 1.151 144 Y CA -0.604 57.478 58.100 -0.030 0.000 1.195 144 Y CB 1.250 39.686 38.460 -0.041 0.000 1.210 144 Y HN 0.768 nan 8.280 nan 0.000 0.483 145 R N 0.206 120.783 120.500 0.128 0.000 2.803 145 R HA 0.728 5.158 4.340 0.150 0.000 0.276 145 R C -1.094 175.247 176.300 0.069 0.000 0.978 145 R CA -1.041 55.106 56.100 0.077 0.000 0.939 145 R CB 1.778 32.106 30.300 0.046 0.000 1.179 145 R HN 0.527 nan 8.270 nan 0.000 0.472 146 S N 0.482 116.206 115.700 0.040 0.000 2.475 146 S HA 0.127 4.687 4.470 0.150 0.000 0.281 146 S C -0.751 173.867 174.600 0.030 0.000 1.198 146 S CA -0.610 57.599 58.200 0.015 0.000 1.063 146 S CB 0.673 63.869 63.200 -0.006 0.000 0.972 146 S HN 0.637 nan 8.310 nan 0.000 0.486 147 E N 3.842 124.053 120.200 0.019 0.000 2.199 147 E HA 0.266 4.706 4.350 0.150 0.000 0.265 147 E C -0.827 175.812 176.600 0.065 0.000 0.882 147 E CA -0.583 55.853 56.400 0.061 0.000 0.759 147 E CB 0.973 30.723 29.700 0.084 0.000 1.148 147 E HN 0.670 nan 8.360 nan 0.000 0.412 148 E N 3.833 124.103 120.200 0.117 0.000 2.392 148 E HA 0.268 4.708 4.350 0.150 0.000 0.264 148 E C -0.250 176.450 176.600 0.166 0.000 1.024 148 E CA 0.102 56.589 56.400 0.145 0.000 0.903 148 E CB 0.781 30.609 29.700 0.214 0.000 0.963 148 E HN 0.413 nan 8.360 nan 0.000 0.432 149 L N -0.087 121.230 121.223 0.155 0.000 2.600 149 L HA 0.526 4.955 4.340 0.150 0.000 0.257 149 L C -0.439 176.524 176.870 0.156 0.000 1.048 149 L CA -1.057 53.894 54.840 0.184 0.000 0.869 149 L CB 1.646 43.826 42.059 0.201 0.000 1.482 149 L HN 0.180 nan 8.230 nan 0.000 0.408 150 N N 0.244 119.037 118.700 0.156 0.000 2.454 150 N HA 0.359 5.189 4.740 0.150 0.000 0.177 150 N C -0.592 174.975 175.510 0.096 0.000 1.049 150 N CA 0.489 53.618 53.050 0.132 0.000 0.887 150 N CB 0.715 39.284 38.487 0.137 0.000 1.095 150 N HN 0.523 nan 8.380 nan 0.000 0.446 151 L N 0.248 121.524 121.223 0.089 0.000 2.482 151 L HA 0.553 4.983 4.340 0.150 0.000 0.263 151 L C -1.754 175.132 176.870 0.026 0.000 0.957 151 L CA -0.740 54.132 54.840 0.053 0.000 0.836 151 L CB 2.184 44.322 42.059 0.132 0.000 1.324 151 L HN -0.275 nan 8.230 nan 0.000 0.406 152 V N 5.519 125.369 119.914 -0.106 0.000 2.531 152 V HA 0.554 4.764 4.120 0.150 0.000 0.301 152 V C -0.476 175.679 176.094 0.102 0.000 1.034 152 V CA -0.595 61.672 62.300 -0.055 0.000 0.865 152 V CB 1.890 33.480 31.823 -0.388 0.000 0.995 152 V HN 0.500 nan 8.190 nan 0.000 0.424 153 I N 5.825 126.536 120.570 0.236 0.000 2.331 153 I HA 0.531 4.791 4.170 0.150 0.000 0.292 153 I C -0.126 176.222 176.117 0.386 0.000 0.998 153 I CA -0.142 61.350 61.300 0.321 0.000 1.267 153 I CB 1.254 39.479 38.000 0.376 0.000 1.386 153 I HN 0.548 nan 8.210 nan 0.000 0.476 154 I N 3.353 124.161 120.570 0.396 0.000 2.934 154 I HA 0.676 4.936 4.170 0.150 0.000 0.306 154 I C 0.575 176.905 176.117 0.355 0.000 1.110 154 I CA -0.559 60.953 61.300 0.353 0.000 1.019 154 I CB 2.325 40.538 38.000 0.354 0.000 1.227 154 I HN 0.633 nan 8.210 nan 0.000 0.434 155 G N 4.383 113.283 108.800 0.166 0.000 2.636 155 G HA2 0.349 4.399 3.960 0.150 0.000 0.246 155 G HA3 0.349 4.399 3.960 0.150 0.000 0.246 155 G C -2.673 172.365 174.900 0.230 0.000 1.216 155 G CA -0.798 44.396 45.100 0.157 0.000 0.854 155 G HN 0.426 nan 8.290 nan 0.000 0.572 156 P HA 0.130 nan 4.420 nan 0.000 0.274 156 P C 0.403 177.793 177.300 0.149 0.000 1.246 156 P CA -0.299 62.950 63.100 0.248 0.000 0.795 156 P CB 1.490 33.355 31.700 0.275 0.000 1.006 157 S N 0.349 116.114 115.700 0.108 0.000 2.305 157 S HA 0.291 4.850 4.470 0.150 0.000 0.239 157 S C 1.883 176.505 174.600 0.038 0.000 1.259 157 S CA 0.423 58.655 58.200 0.053 0.000 0.998 157 S CB -0.657 62.569 63.200 0.043 0.000 0.967 157 S HN 0.459 nan 8.310 nan 0.000 0.469 158 A N 0.633 123.480 122.820 0.045 0.000 1.883 158 A HA -0.033 4.377 4.320 0.150 0.000 0.217 158 A C 0.980 178.526 177.584 -0.064 0.000 1.186 158 A CA 1.762 53.856 52.037 0.094 0.000 0.624 158 A CB -0.879 18.242 19.000 0.202 0.000 0.822 158 A HN 0.738 nan 8.150 nan 0.000 0.444 159 D N -0.363 119.927 120.400 -0.183 0.000 2.352 159 D HA 0.304 5.033 4.640 0.150 0.000 0.245 159 D C 0.907 177.010 176.300 -0.328 0.000 1.224 159 D CA -0.228 53.434 54.000 -0.562 0.000 0.879 159 D CB 0.154 40.732 40.800 -0.371 0.000 1.057 159 D HN 0.324 nan 8.370 nan 0.000 0.491 160 I N 3.688 124.021 120.570 -0.395 0.000 2.361 160 I HA -0.225 4.035 4.170 0.150 0.000 0.251 160 I C 1.815 177.753 176.117 -0.299 0.000 1.133 160 I CA 0.903 62.031 61.300 -0.287 0.000 1.413 160 I CB -0.097 37.609 38.000 -0.491 0.000 1.073 160 I HN 0.580 nan 8.210 nan 0.000 0.424 161 I N -2.140 118.162 120.570 -0.447 0.000 3.941 161 I HA 0.144 4.404 4.170 0.150 0.000 0.335 161 I C 0.948 176.684 176.117 -0.634 0.000 1.402 161 I CA -0.140 60.721 61.300 -0.731 0.000 1.112 161 I CB -0.145 37.476 38.000 -0.632 0.000 1.043 161 I HN 0.082 nan 8.210 nan 0.000 0.395 162 Q N 2.403 122.026 119.800 -0.294 0.000 2.678 162 Q HA 0.272 4.702 4.340 0.150 0.000 0.222 162 Q C -1.136 174.952 176.000 0.147 0.000 1.281 162 Q CA -0.662 55.087 55.803 -0.090 0.000 0.994 162 Q CB 0.295 29.015 28.738 -0.031 0.000 1.452 162 Q HN 0.269 nan 8.270 nan 0.000 0.570 163 F N 2.693 122.755 119.950 0.187 0.000 2.399 163 F HA 0.363 4.979 4.527 0.148 0.000 0.342 163 F C 0.611 176.540 175.800 0.215 0.000 1.106 163 F CA -0.853 57.294 58.000 0.245 0.000 1.196 163 F CB 0.751 39.962 39.000 0.353 0.000 1.163 163 F HN 0.491 nan 8.300 nan 0.000 0.547 164 E N 0.231 120.671 120.200 0.400 0.000 2.392 164 E HA 0.370 4.810 4.350 0.150 0.000 0.281 164 E C -2.122 174.600 176.600 0.204 0.000 1.088 164 E CA -1.015 55.533 56.400 0.246 0.000 0.850 164 E CB 1.377 31.176 29.700 0.164 0.000 1.267 164 E HN 0.572 nan 8.360 nan 0.000 0.438 165 C N 2.623 122.000 119.300 0.128 0.000 2.301 165 C HA 0.690 5.240 4.460 0.150 0.000 0.323 165 C C -0.626 174.420 174.990 0.092 0.000 1.265 165 C CA -0.096 59.000 59.018 0.129 0.000 1.503 165 C CB -0.545 27.279 27.740 0.139 0.000 2.195 165 C HN 0.703 nan 8.230 nan 0.000 0.477 166 K N 3.940 124.405 120.400 0.108 0.000 2.409 166 K HA 0.922 5.332 4.320 0.150 0.000 0.252 166 K C -1.056 175.566 176.600 0.036 0.000 1.036 166 K CA -0.328 55.988 56.287 0.048 0.000 0.871 166 K CB 1.885 34.383 32.500 -0.004 0.000 1.374 166 K HN 0.763 nan 8.250 nan 0.000 0.459 167 S N -0.476 115.181 115.700 -0.073 0.000 2.587 167 S HA 0.538 5.098 4.470 0.150 0.000 0.269 167 S C -1.192 173.295 174.600 -0.189 0.000 1.154 167 S CA -1.030 57.117 58.200 -0.089 0.000 0.824 167 S CB 0.259 63.532 63.200 0.122 0.000 1.118 167 S HN 0.392 nan 8.310 nan 0.000 0.462 168 F N 1.595 121.614 119.950 0.114 0.000 2.412 168 F HA 0.655 5.273 4.527 0.151 0.000 0.348 168 F C 1.410 177.276 175.800 0.109 0.000 1.102 168 F CA 0.458 58.502 58.000 0.074 0.000 1.196 168 F CB 0.859 39.887 39.000 0.047 0.000 1.144 168 F HN 0.986 nan 8.300 nan 0.000 0.541 169 G N 0.948 109.923 108.800 0.291 0.000 2.557 169 G HA2 0.237 4.287 3.960 0.150 0.000 0.292 169 G HA3 0.237 4.287 3.960 0.150 0.000 0.292 169 G C -1.380 173.663 174.900 0.238 0.000 1.237 169 G CA -0.244 44.991 45.100 0.226 0.000 0.978 169 G HN 0.679 nan 8.290 nan 0.000 0.498 170 H N -1.168 117.965 119.070 0.106 0.000 2.797 170 H HA 0.272 4.917 4.556 0.149 0.000 0.372 170 H C 0.750 176.113 175.328 0.059 0.000 1.168 170 H CA -0.354 55.743 56.048 0.081 0.000 1.163 170 H CB 2.477 32.290 29.762 0.085 0.000 1.778 170 H HN 0.679 nan 8.280 nan 0.000 0.551 171 E N 1.751 121.749 120.200 -0.337 0.000 2.077 171 E HA -0.124 4.316 4.350 0.150 0.000 0.193 171 E C 1.082 177.727 176.600 0.074 0.000 0.989 171 E CA 1.616 57.944 56.400 -0.120 0.000 0.800 171 E CB 0.406 29.978 29.700 -0.213 0.000 0.746 171 E HN 0.300 nan 8.360 nan 0.000 0.452 172 V N -0.203 119.880 119.914 0.282 0.000 3.539 172 V HA 0.238 4.448 4.120 0.150 0.000 0.262 172 V C 0.170 176.369 176.094 0.174 0.000 1.381 172 V CA -0.173 62.248 62.300 0.201 0.000 1.060 172 V CB 0.426 32.340 31.823 0.152 0.000 0.842 172 V HN 0.035 nan 8.190 nan 0.000 0.445 173 L N 1.827 123.192 121.223 0.237 0.000 2.350 173 L HA 0.412 4.842 4.340 0.150 0.000 0.275 173 L C -0.165 176.721 176.870 0.027 0.000 1.099 173 L CA 0.044 54.854 54.840 -0.050 0.000 0.808 173 L CB 0.644 42.475 42.059 -0.381 0.000 1.149 173 L HN 0.226 nan 8.230 nan 0.000 0.442 174 N N 2.819 121.507 118.700 -0.019 0.000 2.949 174 N HA 0.240 5.070 4.740 0.150 0.000 0.243 174 N C 0.890 176.431 175.510 0.051 0.000 1.113 174 N CA -0.264 52.818 53.050 0.053 0.000 0.980 174 N CB 0.705 39.242 38.487 0.083 0.000 1.256 174 N HN 0.557 nan 8.380 nan 0.000 0.508 175 L N 0.073 121.345 121.223 0.081 0.000 2.131 175 L HA -0.156 4.274 4.340 0.150 0.000 0.210 175 L C 2.400 179.382 176.870 0.186 0.000 1.092 175 L CA 1.146 56.059 54.840 0.122 0.000 0.759 175 L CB -0.595 41.579 42.059 0.191 0.000 0.903 175 L HN 0.591 nan 8.230 nan 0.000 0.435 176 T N -3.430 111.235 114.554 0.186 0.000 3.113 176 T HA 0.005 4.445 4.350 0.150 0.000 0.256 176 T C 1.510 176.358 174.700 0.246 0.000 1.131 176 T CA 0.251 62.478 62.100 0.210 0.000 1.074 176 T CB 0.021 68.998 68.868 0.182 0.000 0.944 176 T HN 0.365 nan 8.240 nan 0.000 0.516 177 R N 0.749 121.414 120.500 0.274 0.000 2.538 177 R HA 0.225 4.654 4.340 0.150 0.000 0.372 177 R C 0.494 177.064 176.300 0.449 0.000 0.950 177 R CA 0.081 56.445 56.100 0.439 0.000 1.168 177 R CB 0.248 30.792 30.300 0.407 0.000 1.542 177 R HN 0.387 nan 8.270 nan 0.000 0.536 178 N N -0.064 118.779 118.700 0.240 0.000 2.282 178 N HA 0.089 4.919 4.740 0.150 0.000 0.240 178 N C 0.935 176.539 175.510 0.158 0.000 1.182 178 N CA 0.458 53.560 53.050 0.087 0.000 0.874 178 N CB 1.067 39.431 38.487 -0.206 0.000 1.126 178 N HN 0.198 nan 8.380 nan 0.000 0.516 179 G N 0.213 109.232 108.800 0.365 0.000 2.267 179 G HA2 -0.406 3.644 3.960 0.150 0.000 0.257 179 G HA3 -0.406 3.644 3.960 0.150 0.000 0.257 179 G C 0.547 175.659 174.900 0.354 0.000 0.998 179 G CA 0.650 45.998 45.100 0.415 0.000 0.620 179 G HN 0.327 nan 8.290 nan 0.000 0.529 180 Y N 0.943 121.292 120.300 0.082 0.000 2.184 180 Y HA 0.365 5.007 4.550 0.154 0.000 0.290 180 Y C 2.261 178.281 175.900 0.201 0.000 1.129 180 Y CA 1.508 59.674 58.100 0.110 0.000 1.144 180 Y CB -0.748 37.798 38.460 0.144 0.000 0.995 180 Y HN 1.427 nan 8.280 nan 0.000 0.513 181 G N -0.281 108.739 108.800 0.366 0.000 2.781 181 G HA2 0.110 4.160 3.960 0.150 0.000 0.683 181 G HA3 0.110 4.160 3.960 0.150 0.000 0.683 181 G C -0.520 174.540 174.900 0.267 0.000 1.390 181 G CA -0.309 44.953 45.100 0.270 0.000 0.850 181 G HN 0.810 nan 8.290 nan 0.000 0.557 182 S N -1.520 114.318 115.700 0.230 0.000 2.570 182 S HA 0.778 5.338 4.470 0.150 0.000 0.270 182 S C -0.300 174.431 174.600 0.218 0.000 1.149 182 S CA 0.050 58.392 58.200 0.237 0.000 0.837 182 S CB 1.682 65.030 63.200 0.248 0.000 1.124 182 S HN 1.587 nan 8.310 nan 0.000 0.465 183 T N 3.239 117.935 114.554 0.237 0.000 2.902 183 T HA 0.212 4.652 4.350 0.150 0.000 0.301 183 T C -0.356 174.471 174.700 0.211 0.000 1.012 183 T CA 0.070 62.290 62.100 0.200 0.000 1.151 183 T CB 0.027 69.033 68.868 0.230 0.000 0.946 183 T HN 0.464 nan 8.240 nan 0.000 0.542 184 Q N 2.301 122.168 119.800 0.111 0.000 2.256 184 Q HA 0.333 4.763 4.340 0.150 0.000 0.257 184 Q C -1.101 174.901 176.000 0.004 0.000 0.936 184 Q CA -0.385 55.496 55.803 0.131 0.000 0.903 184 Q CB 1.480 30.293 28.738 0.125 0.000 1.263 184 Q HN 0.643 nan 8.270 nan 0.000 0.440 185 Y N 1.739 122.081 120.300 0.070 0.000 2.334 185 Y HA 0.420 5.059 4.550 0.148 0.000 0.336 185 Y C 0.183 176.151 175.900 0.113 0.000 0.960 185 Y CA -0.483 57.672 58.100 0.092 0.000 1.164 185 Y CB 1.063 39.540 38.460 0.028 0.000 1.155 185 Y HN 0.417 nan 8.280 nan 0.000 0.478 186 I N 4.859 125.568 120.570 0.231 0.000 2.312 186 I HA 0.362 4.621 4.170 0.150 0.000 0.290 186 I C -0.012 176.282 176.117 0.297 0.000 1.008 186 I CA -0.693 60.745 61.300 0.230 0.000 1.226 186 I CB 0.821 38.914 38.000 0.156 0.000 1.371 186 I HN 0.439 nan 8.210 nan 0.000 0.468 187 R N 6.068 126.753 120.500 0.308 0.000 2.296 187 R HA 0.448 4.878 4.340 0.150 0.000 0.323 187 R C -1.072 175.462 176.300 0.389 0.000 1.067 187 R CA 0.049 56.354 56.100 0.342 0.000 0.946 187 R CB 0.536 31.022 30.300 0.310 0.000 0.991 187 R HN 0.443 nan 8.270 nan 0.000 0.448 188 F N 0.888 120.909 119.950 0.118 0.000 2.665 188 F HA 0.329 4.945 4.527 0.149 0.000 0.308 188 F C -1.322 174.447 175.800 -0.051 0.000 1.112 188 F CA -0.568 57.249 58.000 -0.306 0.000 0.972 188 F CB 2.098 40.940 39.000 -0.263 0.000 1.295 188 F HN 0.353 nan 8.300 nan 0.000 0.440 189 S N 5.198 120.090 115.700 -1.347 0.000 2.538 189 S HA 0.590 5.150 4.470 0.150 0.000 0.288 189 S C -2.512 171.418 174.600 -1.116 0.000 1.108 189 S CA -1.527 56.324 58.200 -0.582 0.000 0.971 189 S CB 2.125 65.455 63.200 0.216 0.000 1.041 189 S HN 0.504 nan 8.310 nan 0.000 0.483 190 P HA 0.236 nan 4.420 nan 0.000 0.255 190 P C -0.115 177.069 177.300 -0.193 0.000 1.248 190 P CA 0.231 63.141 63.100 -0.318 0.000 0.807 190 P CB 0.174 31.755 31.700 -0.198 0.000 1.150 191 D N -0.768 119.543 120.400 -0.149 0.000 2.349 191 D HA 0.165 4.895 4.640 0.150 0.000 0.214 191 D C 0.065 175.924 176.300 -0.735 0.000 1.063 191 D CA 0.513 54.301 54.000 -0.353 0.000 0.847 191 D CB 0.188 40.813 40.800 -0.292 0.000 0.933 191 D HN 0.195 nan 8.370 nan 0.000 0.513 192 F N -0.707 119.176 119.950 -0.110 0.000 2.613 192 F HA 0.438 5.055 4.527 0.150 0.000 0.310 192 F C 0.293 176.077 175.800 -0.026 0.000 1.085 192 F CA -0.791 57.141 58.000 -0.114 0.000 0.945 192 F CB 2.424 41.288 39.000 -0.228 0.000 1.298 192 F HN -0.464 nan 8.300 nan 0.000 0.455 193 T N 0.840 115.499 114.554 0.176 0.000 2.821 193 T HA 0.640 5.080 4.350 0.150 0.000 0.306 193 T C -1.563 173.209 174.700 0.121 0.000 1.313 193 T CA -0.619 61.595 62.100 0.190 0.000 1.012 193 T CB 0.738 69.847 68.868 0.402 0.000 1.298 193 T HN 0.252 nan 8.240 nan 0.000 0.502 194 F N 0.971 121.143 119.950 0.370 0.000 2.379 194 F HA 0.630 5.248 4.527 0.152 0.000 0.332 194 F C 1.288 177.351 175.800 0.439 0.000 1.096 194 F CA -0.406 57.807 58.000 0.355 0.000 1.105 194 F CB 0.993 40.183 39.000 0.316 0.000 1.189 194 F HN 0.611 nan 8.300 nan 0.000 0.515 195 G N 1.508 110.653 108.800 0.574 0.000 2.371 195 G HA2 0.590 4.640 3.960 0.150 0.000 0.326 195 G HA3 0.590 4.640 3.960 0.150 0.000 0.326 195 G C -1.520 173.641 174.900 0.436 0.000 1.127 195 G CA -0.466 44.928 45.100 0.491 0.000 0.885 195 G HN 0.575 nan 8.290 nan 0.000 0.477 196 F N -0.661 119.439 119.950 0.250 0.000 2.675 196 F HA 0.810 5.428 4.527 0.152 0.000 0.324 196 F C -0.545 175.375 175.800 0.200 0.000 1.106 196 F CA -1.584 56.536 58.000 0.200 0.000 0.970 196 F CB 1.486 40.581 39.000 0.158 0.000 1.385 196 F HN 0.254 nan 8.300 nan 0.000 0.489 197 E N 1.090 121.456 120.200 0.278 0.000 2.195 197 E HA 0.155 4.594 4.350 0.150 0.000 0.271 197 E C 0.443 177.193 176.600 0.250 0.000 0.923 197 E CA -0.327 56.179 56.400 0.176 0.000 0.790 197 E CB 1.847 31.643 29.700 0.161 0.000 1.155 197 E HN 0.816 nan 8.360 nan 0.000 0.402 198 E N 0.733 121.032 120.200 0.164 0.000 2.285 198 E HA -0.015 4.425 4.350 0.150 0.000 0.194 198 E C -0.043 176.620 176.600 0.104 0.000 0.997 198 E CA 0.368 56.826 56.400 0.097 0.000 0.845 198 E CB 0.159 29.871 29.700 0.019 0.000 0.782 198 E HN 0.017 nan 8.360 nan 0.000 0.491 199 S N 1.400 117.167 115.700 0.111 0.000 2.475 199 S HA 0.198 4.758 4.470 0.150 0.000 0.281 199 S C 0.811 175.469 174.600 0.097 0.000 1.198 199 S CA -0.588 57.667 58.200 0.091 0.000 1.063 199 S CB 1.386 64.635 63.200 0.080 0.000 0.972 199 S HN 0.183 nan 8.310 nan 0.000 0.486 200 L N 4.765 126.038 121.223 0.082 0.000 2.042 200 L HA -0.162 4.268 4.340 0.150 0.000 0.210 200 L C 2.384 179.301 176.870 0.078 0.000 1.076 200 L CA 1.942 56.828 54.840 0.077 0.000 0.749 200 L CB -0.587 41.507 42.059 0.058 0.000 0.893 200 L HN 0.871 nan 8.230 nan 0.000 0.432 201 E N -1.706 118.537 120.200 0.073 0.000 2.268 201 E HA -0.148 4.291 4.350 0.150 0.000 0.195 201 E C 1.845 178.492 176.600 0.078 0.000 0.995 201 E CA 1.411 57.857 56.400 0.077 0.000 0.836 201 E CB -0.450 29.291 29.700 0.069 0.000 0.763 201 E HN 0.432 nan 8.360 nan 0.000 0.491 202 V N 1.607 121.567 119.914 0.077 0.000 2.446 202 V HA -0.169 4.041 4.120 0.150 0.000 0.244 202 V C 1.960 178.109 176.094 0.092 0.000 1.039 202 V CA 1.877 64.220 62.300 0.071 0.000 1.045 202 V CB -0.433 31.434 31.823 0.074 0.000 0.681 202 V HN 0.198 nan 8.190 nan 0.000 0.459 203 D N 0.725 121.197 120.400 0.120 0.000 2.178 203 D HA -0.152 4.577 4.640 0.150 0.000 0.201 203 D C 2.010 178.402 176.300 0.153 0.000 0.980 203 D CA 1.756 55.847 54.000 0.151 0.000 0.842 203 D CB 0.012 40.912 40.800 0.167 0.000 0.948 203 D HN 0.571 nan 8.370 nan 0.000 0.472 204 T N -2.790 111.847 114.554 0.138 0.000 3.163 204 T HA 0.074 4.514 4.350 0.150 0.000 0.252 204 T C 0.490 175.358 174.700 0.280 0.000 1.056 204 T CA -0.619 61.596 62.100 0.191 0.000 0.947 204 T CB -0.141 68.789 68.868 0.104 0.000 1.016 204 T HN -0.076 nan 8.240 nan 0.000 0.554 205 N N 2.177 120.934 118.700 0.095 0.000 2.408 205 N HA 0.276 5.106 4.740 0.150 0.000 0.280 205 N C -2.183 173.045 175.510 -0.471 0.000 1.002 205 N CA -2.134 50.769 53.050 -0.245 0.000 0.907 205 N CB 2.681 41.079 38.487 -0.148 0.000 1.161 205 N HN -0.024 nan 8.380 nan 0.000 0.488 206 P HA 0.029 nan 4.420 nan 0.000 0.237 206 P C 0.936 177.982 177.300 -0.422 0.000 1.178 206 P CA 0.611 63.032 63.100 -1.131 0.000 0.766 206 P CB 0.551 31.201 31.700 -1.748 0.000 0.876 207 L N -1.719 119.283 121.223 -0.369 0.000 2.616 207 L HA 0.253 4.683 4.340 0.150 0.000 0.229 207 L C 1.036 177.861 176.870 -0.074 0.000 1.110 207 L CA 0.120 54.864 54.840 -0.160 0.000 0.884 207 L CB 0.036 42.014 42.059 -0.134 0.000 1.115 207 L HN -0.103 nan 8.230 nan 0.000 0.481 208 L N -0.250 120.932 121.223 -0.070 0.000 2.362 208 L HA 0.778 5.208 4.340 0.150 0.000 0.271 208 L C -0.014 176.869 176.870 0.021 0.000 1.002 208 L CA -0.682 54.148 54.840 -0.016 0.000 0.818 208 L CB 1.956 44.008 42.059 -0.011 0.000 1.298 208 L HN 0.075 nan 8.230 nan 0.000 0.420 209 G N 1.344 110.160 108.800 0.027 0.000 2.788 209 G HA2 0.097 4.147 3.960 0.150 0.000 0.686 209 G HA3 0.097 4.147 3.960 0.150 0.000 0.686 209 G C -0.077 174.844 174.900 0.034 0.000 1.147 209 G CA -0.195 44.929 45.100 0.040 0.000 0.755 209 G HN 0.955 nan 8.290 nan 0.000 0.634 210 A N 0.779 123.607 122.820 0.013 0.000 2.348 210 A HA 0.724 5.134 4.320 0.150 0.000 0.224 210 A C 1.947 179.527 177.584 -0.007 0.000 1.227 210 A CA 1.419 53.448 52.037 -0.014 0.000 0.885 210 A CB -0.191 18.791 19.000 -0.029 0.000 0.933 210 A HN 2.984 nan 8.150 nan 0.000 0.506 211 G N 0.514 109.332 108.800 0.030 0.000 2.756 211 G HA2 -0.204 3.846 3.960 0.150 0.000 0.272 211 G HA3 -0.204 3.846 3.960 0.150 0.000 0.272 211 G C 0.459 175.356 174.900 -0.005 0.000 1.128 211 G CA 0.452 45.590 45.100 0.064 0.000 1.145 211 G HN 0.513 nan 8.290 nan 0.000 0.545 212 K N -0.715 119.608 120.400 -0.127 0.000 2.097 212 K HA 0.156 4.566 4.320 0.150 0.000 0.205 212 K C 0.525 176.727 176.600 -0.663 0.000 1.050 212 K CA 0.728 56.813 56.287 -0.336 0.000 0.938 212 K CB 0.015 32.337 32.500 -0.296 0.000 0.718 212 K HN 0.350 nan 8.250 nan 0.000 0.442 213 F N 0.279 119.893 119.950 -0.561 0.000 2.422 213 F HA 0.440 5.057 4.527 0.150 0.000 0.333 213 F C 0.036 175.407 175.800 -0.715 0.000 1.095 213 F CA -1.105 56.438 58.000 -0.761 0.000 1.038 213 F CB 1.683 40.073 39.000 -1.017 0.000 1.156 213 F HN -0.071 nan 8.300 nan 0.000 0.483 214 A N 1.771 124.348 122.820 -0.404 0.000 2.305 214 A HA 0.584 4.994 4.320 0.150 0.000 0.322 214 A C -0.215 177.590 177.584 0.368 0.000 1.187 214 A CA -0.575 51.359 52.037 -0.171 0.000 0.825 214 A CB 0.273 18.817 19.000 -0.759 0.000 1.164 214 A HN 0.703 nan 8.150 nan 0.000 0.498 215 T N 1.982 116.896 114.554 0.600 0.000 2.928 215 T HA 0.080 4.520 4.350 0.150 0.000 0.305 215 T C 0.115 175.132 174.700 0.530 0.000 1.035 215 T CA 0.381 62.829 62.100 0.580 0.000 1.145 215 T CB 0.229 69.418 68.868 0.534 0.000 0.963 215 T HN 0.656 nan 8.240 nan 0.000 0.545 216 D N 4.058 124.730 120.400 0.454 0.000 2.339 216 D HA 0.098 4.828 4.640 0.150 0.000 0.256 216 D C -1.297 175.182 176.300 0.298 0.000 1.214 216 D CA -2.245 52.015 54.000 0.433 0.000 0.877 216 D CB 1.417 42.379 40.800 0.269 0.000 1.111 216 D HN 0.152 nan 8.370 nan 0.000 0.478 217 P HA -0.125 nan 4.420 nan 0.000 0.221 217 P C 0.960 178.322 177.300 0.104 0.000 1.145 217 P CA 0.834 64.080 63.100 0.243 0.000 0.795 217 P CB 0.129 31.922 31.700 0.156 0.000 0.775 218 A N -0.225 122.565 122.820 -0.051 0.000 1.933 218 A HA -0.130 4.280 4.320 0.150 0.000 0.218 218 A C 2.362 179.845 177.584 -0.169 0.000 1.175 218 A CA 1.682 53.566 52.037 -0.255 0.000 0.628 218 A CB -1.592 17.038 19.000 -0.615 0.000 0.814 218 A HN 0.082 nan 8.150 nan 0.000 0.444 219 V N -0.288 119.613 119.914 -0.021 0.000 2.358 219 V HA -0.219 3.991 4.120 0.150 0.000 0.246 219 V C 2.733 178.879 176.094 0.086 0.000 1.047 219 V CA 2.441 64.819 62.300 0.130 0.000 1.035 219 V CB -1.331 30.616 31.823 0.206 0.000 0.658 219 V HN 0.603 nan 8.190 nan 0.000 0.452 220 T N 0.646 115.295 114.554 0.159 0.000 2.708 220 T HA -0.200 4.239 4.350 0.150 0.000 0.266 220 T C 1.906 176.653 174.700 0.079 0.000 1.037 220 T CA 1.868 64.118 62.100 0.249 0.000 1.146 220 T CB -0.374 68.801 68.868 0.512 0.000 0.865 220 T HN 0.289 nan 8.240 nan 0.000 0.435 221 L N 1.497 122.596 121.223 -0.208 0.000 2.046 221 L HA 0.110 4.540 4.340 0.150 0.000 0.208 221 L C 2.629 179.215 176.870 -0.472 0.000 1.077 221 L CA 1.812 56.256 54.840 -0.660 0.000 0.747 221 L CB -1.149 40.292 42.059 -1.030 0.000 0.896 221 L HN 0.229 nan 8.230 nan 0.000 0.432 222 A N -1.252 121.301 122.820 -0.445 0.000 1.908 222 A HA -0.343 4.067 4.320 0.150 0.000 0.218 222 A C 2.284 179.635 177.584 -0.389 0.000 1.181 222 A CA 1.974 53.628 52.037 -0.638 0.000 0.627 222 A CB -1.159 17.158 19.000 -1.138 0.000 0.818 222 A HN 0.753 nan 8.150 nan 0.000 0.445 223 H N -0.424 118.498 119.070 -0.248 0.000 2.319 223 H HA -0.137 4.509 4.556 0.149 0.000 0.299 223 H C 1.970 177.243 175.328 -0.092 0.000 1.092 223 H CA 2.000 57.976 56.048 -0.120 0.000 1.302 223 H CB 0.109 29.900 29.762 0.049 0.000 1.373 223 H HN 0.396 nan 8.280 nan 0.000 0.497 224 E N 0.482 120.766 120.200 0.140 0.000 2.106 224 E HA -0.116 4.324 4.350 0.150 0.000 0.192 224 E C 2.577 179.166 176.600 -0.019 0.000 0.984 224 E CA 0.735 57.230 56.400 0.159 0.000 0.806 224 E CB -0.234 29.547 29.700 0.135 0.000 0.750 224 E HN 0.561 nan 8.360 nan 0.000 0.458 225 L N 0.415 121.531 121.223 -0.178 0.000 2.083 225 L HA -0.164 4.265 4.340 0.150 0.000 0.209 225 L C 2.489 179.230 176.870 -0.215 0.000 1.083 225 L CA 0.887 55.604 54.840 -0.206 0.000 0.752 225 L CB -0.441 41.422 42.059 -0.327 0.000 0.899 225 L HN 0.088 nan 8.230 nan 0.000 0.433 226 I N -1.193 119.193 120.570 -0.306 0.000 2.226 226 I HA -0.312 3.948 4.170 0.150 0.000 0.245 226 I C 2.655 178.389 176.117 -0.637 0.000 1.100 226 I CA 1.053 62.099 61.300 -0.423 0.000 1.374 226 I CB -0.549 37.192 38.000 -0.431 0.000 1.057 226 I HN 0.305 nan 8.210 nan 0.000 0.413 227 H N 0.724 119.557 119.070 -0.394 0.000 2.352 227 H HA -0.130 4.513 4.556 0.145 0.000 0.299 227 H C 2.373 177.623 175.328 -0.130 0.000 1.097 227 H CA 1.692 57.586 56.048 -0.257 0.000 1.311 227 H CB -0.363 29.361 29.762 -0.063 0.000 1.377 227 H HN 0.381 nan 8.280 nan 0.000 0.504 228 A N 0.774 123.625 122.820 0.052 0.000 1.940 228 A HA -0.122 4.288 4.320 0.150 0.000 0.219 228 A C 2.858 180.504 177.584 0.104 0.000 1.176 228 A CA 1.660 53.748 52.037 0.084 0.000 0.631 228 A CB -1.139 17.901 19.000 0.066 0.000 0.814 228 A HN 0.481 nan 8.150 nan 0.000 0.446 229 G N -0.849 107.969 108.800 0.030 0.000 2.446 229 G HA2 -0.259 3.791 3.960 0.150 0.000 0.217 229 G HA3 -0.259 3.791 3.960 0.150 0.000 0.217 229 G C 1.354 176.425 174.900 0.286 0.000 1.168 229 G CA 1.211 46.403 45.100 0.153 0.000 0.771 229 G HN 0.795 nan 8.290 nan 0.000 0.551 230 H N 0.146 119.303 119.070 0.145 0.000 2.319 230 H HA -0.021 4.628 4.556 0.156 0.000 0.299 230 H C 3.000 178.441 175.328 0.188 0.000 1.092 230 H CA 1.152 57.270 56.048 0.117 0.000 1.302 230 H CB 0.066 29.853 29.762 0.043 0.000 1.373 230 H HN 0.247 nan 8.280 nan 0.000 0.497 231 R N 0.434 121.114 120.500 0.300 0.000 2.090 231 R HA -0.046 4.384 4.340 0.150 0.000 0.228 231 R C 2.333 178.783 176.300 0.251 0.000 1.110 231 R CA 0.762 57.011 56.100 0.249 0.000 0.973 231 R CB -0.119 30.302 30.300 0.201 0.000 0.869 231 R HN 0.260 nan 8.270 nan 0.000 0.440 232 L N -0.653 120.720 121.223 0.249 0.000 2.141 232 L HA -0.160 4.270 4.340 0.150 0.000 0.209 232 L C 1.308 178.229 176.870 0.085 0.000 1.094 232 L CA 1.138 56.080 54.840 0.170 0.000 0.763 232 L CB -0.108 42.033 42.059 0.138 0.000 0.908 232 L HN 0.200 nan 8.230 nan 0.000 0.437 233 Y N -0.273 120.162 120.300 0.226 0.000 2.466 233 Y HA 0.222 4.860 4.550 0.147 0.000 0.272 233 Y C 1.699 177.837 175.900 0.396 0.000 1.169 233 Y CA 0.212 58.491 58.100 0.299 0.000 1.285 233 Y CB -0.121 38.529 38.460 0.316 0.000 1.078 233 Y HN 0.197 nan 8.280 nan 0.000 0.523 234 G N 1.894 110.930 108.800 0.393 0.000 2.273 234 G HA2 -0.312 3.738 3.960 0.150 0.000 0.280 234 G HA3 -0.312 3.738 3.960 0.150 0.000 0.280 234 G C 0.618 175.701 174.900 0.305 0.000 1.047 234 G CA 0.864 46.177 45.100 0.356 0.000 0.869 234 G HN 0.694 nan 8.290 nan 0.000 0.502 235 I N -3.239 117.397 120.570 0.110 0.000 3.947 235 I HA 0.756 5.016 4.170 0.150 0.000 0.327 235 I C 1.073 176.897 176.117 -0.487 0.000 1.519 235 I CA -0.156 60.825 61.300 -0.531 0.000 1.122 235 I CB 0.443 38.235 38.000 -0.347 0.000 1.146 235 I HN 0.339 nan 8.210 nan 0.000 0.442 236 A N 1.974 124.764 122.820 -0.050 0.000 2.483 236 A HA 0.496 4.906 4.320 0.150 0.000 0.238 236 A C 0.145 177.761 177.584 0.054 0.000 1.070 236 A CA -0.077 51.980 52.037 0.034 0.000 0.770 236 A CB 0.055 19.148 19.000 0.155 0.000 1.008 236 A HN 0.464 nan 8.150 nan 0.000 0.497 237 I N 2.390 122.945 120.570 -0.025 0.000 2.441 237 I HA 0.017 4.276 4.170 0.150 0.000 0.287 237 I C 0.880 177.001 176.117 0.007 0.000 1.049 237 I CA -0.483 60.768 61.300 -0.082 0.000 1.381 237 I CB 0.408 38.224 38.000 -0.305 0.000 1.409 237 I HN 0.684 nan 8.210 nan 0.000 0.523 238 N N 9.041 127.758 118.700 0.028 0.000 2.301 238 N HA -0.051 4.779 4.740 0.150 0.000 0.267 238 N C -1.579 173.934 175.510 0.005 0.000 1.304 238 N CA -0.856 52.216 53.050 0.037 0.000 0.851 238 N CB 0.970 39.474 38.487 0.028 0.000 1.070 238 N HN 0.324 nan 8.380 nan 0.000 0.483 239 P HA -0.108 nan 4.420 nan 0.000 0.228 239 P C 0.550 177.835 177.300 -0.024 0.000 1.151 239 P CA 0.879 63.982 63.100 0.005 0.000 0.770 239 P CB 0.017 31.729 31.700 0.020 0.000 0.786 240 N N -0.545 118.139 118.700 -0.027 0.000 2.515 240 N HA -0.090 4.739 4.740 0.150 0.000 0.185 240 N C 0.448 175.895 175.510 -0.106 0.000 1.109 240 N CA 0.467 53.491 53.050 -0.045 0.000 0.903 240 N CB -0.536 37.940 38.487 -0.019 0.000 0.969 240 N HN -0.076 nan 8.380 nan 0.000 0.450 241 R N 1.316 121.718 120.500 -0.162 0.000 2.204 241 R HA 0.326 4.756 4.340 0.150 0.000 0.341 241 R C -0.380 175.527 176.300 -0.655 0.000 1.035 241 R CA -0.549 55.318 56.100 -0.389 0.000 0.887 241 R CB 0.828 30.975 30.300 -0.256 0.000 1.114 241 R HN 0.166 nan 8.270 nan 0.000 0.473 242 V N 0.033 119.573 119.914 -0.624 0.000 3.040 242 V HA 0.585 4.795 4.120 0.150 0.000 0.312 242 V C -0.682 175.368 176.094 -0.074 0.000 1.115 242 V CA -1.292 60.821 62.300 -0.310 0.000 0.998 242 V CB 2.347 34.118 31.823 -0.087 0.000 1.042 242 V HN 0.445 nan 8.190 nan 0.000 0.433 243 F N 2.748 122.769 119.950 0.118 0.000 2.404 243 F HA 0.660 5.269 4.527 0.135 0.000 0.358 243 F C 0.363 176.200 175.800 0.062 0.000 1.120 243 F CA -1.624 56.500 58.000 0.206 0.000 1.144 243 F CB 1.039 40.169 39.000 0.216 0.000 1.133 243 F HN 0.606 nan 8.300 nan 0.000 0.495 244 K N 5.983 126.384 120.400 0.001 0.000 2.111 244 K HA 0.266 4.675 4.320 0.150 0.000 0.249 244 K C -0.522 175.755 176.600 -0.538 0.000 1.157 244 K CA -0.157 56.018 56.287 -0.185 0.000 1.048 244 K CB 0.041 32.521 32.500 -0.034 0.000 1.498 244 K HN 0.437 nan 8.250 nan 0.000 0.344 245 V N 3.825 123.213 119.914 -0.878 0.000 2.584 245 V HA -0.105 4.105 4.120 0.150 0.000 0.303 245 V C 0.911 176.656 176.094 -0.581 0.000 1.035 245 V CA 0.418 61.931 62.300 -1.311 0.000 1.172 245 V CB 0.013 31.412 31.823 -0.706 0.000 0.896 245 V HN 0.850 nan 8.190 nan 0.000 0.486 246 N N 2.308 120.744 118.700 -0.439 0.000 2.377 246 N HA 0.023 4.853 4.740 0.150 0.000 0.259 246 N C 0.454 175.950 175.510 -0.023 0.000 1.332 246 N CA 0.212 53.193 53.050 -0.116 0.000 0.877 246 N CB 0.649 39.131 38.487 -0.008 0.000 1.299 246 N HN 0.670 nan 8.380 nan 0.000 0.501 247 T N -3.400 111.112 114.554 -0.070 0.000 3.182 247 T HA 0.275 4.715 4.350 0.150 0.000 0.277 247 T C -0.066 174.611 174.700 -0.038 0.000 1.013 247 T CA -0.574 61.528 62.100 0.002 0.000 0.900 247 T CB -0.185 68.735 68.868 0.087 0.000 1.098 247 T HN 0.168 nan 8.240 nan 0.000 0.543 248 N N 0.269 118.937 118.700 -0.053 0.000 2.578 248 N HA 0.428 5.258 4.740 0.150 0.000 0.282 248 N C 0.712 176.279 175.510 0.095 0.000 1.119 248 N CA 0.097 53.164 53.050 0.028 0.000 0.948 248 N CB 1.901 40.343 38.487 -0.075 0.000 1.546 248 N HN 0.075 nan 8.380 nan 0.000 0.525 249 A N 3.276 126.117 122.820 0.036 0.000 1.972 249 A HA -0.113 4.297 4.320 0.150 0.000 0.219 249 A C 1.066 178.592 177.584 -0.098 0.000 1.169 249 A CA 1.299 53.277 52.037 -0.098 0.000 0.635 249 A CB -0.577 18.270 19.000 -0.255 0.000 0.810 249 A HN 0.728 nan 8.150 nan 0.000 0.446 250 Y N -1.936 118.458 120.300 0.156 0.000 2.200 250 Y HA -0.183 4.456 4.550 0.148 0.000 0.290 250 Y C 2.275 178.318 175.900 0.238 0.000 1.137 250 Y CA 1.573 59.777 58.100 0.173 0.000 1.163 250 Y CB -0.837 37.721 38.460 0.163 0.000 0.988 250 Y HN 0.398 nan 8.280 nan 0.000 0.518 251 Y N 0.432 120.883 120.300 0.253 0.000 2.114 251 Y HA -0.304 4.333 4.550 0.146 0.000 0.282 251 Y C 2.347 178.250 175.900 0.004 0.000 1.165 251 Y CA 1.692 59.835 58.100 0.072 0.000 1.148 251 Y CB -0.286 38.130 38.460 -0.074 0.000 0.972 251 Y HN 0.182 nan 8.280 nan 0.000 0.504 252 E N -0.310 119.970 120.200 0.133 0.000 2.110 252 E HA -0.231 4.208 4.350 0.150 0.000 0.193 252 E C 2.094 178.705 176.600 0.018 0.000 0.988 252 E CA 1.425 57.844 56.400 0.032 0.000 0.804 252 E CB -0.229 29.470 29.700 -0.002 0.000 0.745 252 E HN 0.522 nan 8.360 nan 0.000 0.458 253 M N 0.107 119.722 119.600 0.024 0.000 2.202 253 M HA -0.125 4.444 4.480 0.150 0.000 0.262 253 M C 1.748 178.061 176.300 0.022 0.000 1.063 253 M CA 1.136 56.443 55.300 0.013 0.000 1.097 253 M CB 0.139 32.745 32.600 0.012 0.000 1.382 253 M HN -0.079 nan 8.290 nan 0.000 0.413 254 S N -0.777 114.942 115.700 0.032 0.000 2.556 254 S HA 0.255 4.815 4.470 0.150 0.000 0.216 254 S C 1.181 175.774 174.600 -0.011 0.000 0.970 254 S CA 0.466 58.673 58.200 0.013 0.000 0.912 254 S CB 0.385 63.593 63.200 0.013 0.000 0.790 254 S HN 0.719 nan 8.310 nan 0.000 0.504 255 G N 2.043 110.837 108.800 -0.010 0.000 2.198 255 G HA2 -0.255 3.794 3.960 0.150 0.000 0.260 255 G HA3 -0.255 3.794 3.960 0.150 0.000 0.260 255 G C -0.025 174.851 174.900 -0.039 0.000 1.025 255 G CA -0.080 45.007 45.100 -0.023 0.000 0.769 255 G HN 0.492 nan 8.290 nan 0.000 0.507 256 L N 0.158 121.347 121.223 -0.058 0.000 2.462 256 L HA 0.347 4.777 4.340 0.150 0.000 0.272 256 L C 0.740 177.591 176.870 -0.033 0.000 1.166 256 L CA 0.258 55.044 54.840 -0.090 0.000 0.880 256 L CB 0.478 42.351 42.059 -0.311 0.000 1.142 256 L HN 0.278 nan 8.230 nan 0.000 0.473 257 E N 2.678 122.864 120.200 -0.024 0.000 2.183 257 E HA 0.547 4.987 4.350 0.150 0.000 0.271 257 E C -1.161 175.470 176.600 0.052 0.000 0.919 257 E CA -0.747 55.642 56.400 -0.019 0.000 0.781 257 E CB 2.806 32.495 29.700 -0.019 0.000 1.140 257 E HN 0.240 nan 8.360 nan 0.000 0.402 258 V N 2.207 122.179 119.914 0.096 0.000 2.555 258 V HA 0.205 4.415 4.120 0.150 0.000 0.302 258 V C 0.103 176.312 176.094 0.190 0.000 1.038 258 V CA -0.834 61.577 62.300 0.184 0.000 0.887 258 V CB 1.808 33.791 31.823 0.267 0.000 0.991 258 V HN 0.837 nan 8.190 nan 0.000 0.434 259 S N 4.065 119.849 115.700 0.140 0.000 2.572 259 S HA 0.232 4.792 4.470 0.150 0.000 0.279 259 S C 0.931 175.694 174.600 0.272 0.000 1.341 259 S CA -0.192 58.082 58.200 0.123 0.000 1.043 259 S CB 0.276 63.523 63.200 0.079 0.000 0.887 259 S HN 0.424 nan 8.310 nan 0.000 0.516 260 F N 1.312 121.318 119.950 0.093 0.000 2.161 260 F HA -0.019 4.627 4.527 0.198 0.000 0.300 260 F C 2.472 178.283 175.800 0.019 0.000 1.089 260 F CA 1.476 59.522 58.000 0.077 0.000 1.282 260 F CB -1.475 37.572 39.000 0.078 0.000 1.010 260 F HN 0.775 nan 8.300 nan 0.000 0.485 261 E N 0.593 120.914 120.200 0.202 0.000 2.077 261 E HA -0.191 4.249 4.350 0.150 0.000 0.193 261 E C 1.998 178.704 176.600 0.177 0.000 0.989 261 E CA 1.548 58.035 56.400 0.145 0.000 0.800 261 E CB -0.185 29.607 29.700 0.154 0.000 0.746 261 E HN 0.203 nan 8.360 nan 0.000 0.452 262 E N 0.186 120.465 120.200 0.132 0.000 2.072 262 E HA -0.130 4.309 4.350 0.150 0.000 0.191 262 E C 2.318 178.874 176.600 -0.073 0.000 0.985 262 E CA 0.898 57.285 56.400 -0.021 0.000 0.801 262 E CB -0.282 29.198 29.700 -0.366 0.000 0.750 262 E HN 0.383 nan 8.360 nan 0.000 0.452 263 L N 0.523 121.763 121.223 0.029 0.000 2.046 263 L HA -0.155 4.275 4.340 0.150 0.000 0.208 263 L C 2.840 179.775 176.870 0.108 0.000 1.077 263 L CA 1.218 56.126 54.840 0.114 0.000 0.747 263 L CB -0.438 41.739 42.059 0.197 0.000 0.896 263 L HN 0.079 nan 8.230 nan 0.000 0.432 264 R N -0.073 120.457 120.500 0.050 0.000 2.083 264 R HA -0.183 4.246 4.340 0.150 0.000 0.237 264 R C 2.164 178.460 176.300 -0.006 0.000 1.137 264 R CA 2.240 58.334 56.100 -0.010 0.000 0.951 264 R CB -0.434 29.820 30.300 -0.076 0.000 0.851 264 R HN 0.206 nan 8.270 nan 0.000 0.434 265 T N 0.533 115.074 114.554 -0.022 0.000 2.788 265 T HA -0.139 4.300 4.350 0.150 0.000 0.268 265 T C 1.287 175.919 174.700 -0.113 0.000 1.044 265 T CA 1.409 63.407 62.100 -0.169 0.000 1.139 265 T CB -0.333 68.178 68.868 -0.595 0.000 0.867 265 T HN 0.297 nan 8.240 nan 0.000 0.454 266 F N 1.604 121.526 119.950 -0.046 0.000 2.134 266 F HA 0.201 4.815 4.527 0.146 0.000 0.299 266 F C 1.610 177.429 175.800 0.031 0.000 1.097 266 F CA 1.280 59.325 58.000 0.074 0.000 1.264 266 F CB -0.585 38.506 39.000 0.152 0.000 1.001 266 F HN 0.386 nan 8.300 nan 0.000 0.479 267 G N -0.386 108.465 108.800 0.085 0.000 2.542 267 G HA2 0.161 4.211 3.960 0.150 0.000 0.235 267 G HA3 0.161 4.211 3.960 0.150 0.000 0.235 267 G C 0.731 175.679 174.900 0.080 0.000 1.286 267 G CA -0.016 45.074 45.100 -0.018 0.000 0.904 267 G HN 1.496 nan 8.290 nan 0.000 0.577 268 G N -1.130 107.631 108.800 -0.065 0.000 2.602 268 G HA2 -0.255 3.795 3.960 0.150 0.000 0.306 268 G HA3 -0.255 3.795 3.960 0.150 0.000 0.306 268 G C 0.783 175.601 174.900 -0.138 0.000 1.301 268 G CA 1.612 46.642 45.100 -0.115 0.000 0.974 268 G HN 1.993 nan 8.290 nan 0.000 0.547 269 H N 0.280 119.360 119.070 0.017 0.000 2.457 269 H HA 0.070 4.715 4.556 0.148 0.000 0.294 269 H C 2.288 177.468 175.328 -0.246 0.000 1.064 269 H CA 1.235 57.200 56.048 -0.138 0.000 1.330 269 H CB 0.005 29.686 29.762 -0.136 0.000 1.395 269 H HN 0.438 nan 8.280 nan 0.000 0.541 270 D N 0.515 120.971 120.400 0.094 0.000 2.149 270 D HA -0.134 4.595 4.640 0.150 0.000 0.198 270 D C 2.182 178.527 176.300 0.074 0.000 0.990 270 D CA 1.242 55.336 54.000 0.156 0.000 0.839 270 D CB -0.313 40.655 40.800 0.280 0.000 0.948 270 D HN 0.454 nan 8.370 nan 0.000 0.460 271 A N 0.406 123.240 122.820 0.024 0.000 2.067 271 A HA -0.138 4.272 4.320 0.150 0.000 0.219 271 A C 1.830 179.336 177.584 -0.131 0.000 1.158 271 A CA 0.955 52.971 52.037 -0.035 0.000 0.661 271 A CB -0.266 18.707 19.000 -0.045 0.000 0.801 271 A HN 0.140 nan 8.150 nan 0.000 0.452 272 K N -1.087 119.182 120.400 -0.218 0.000 2.504 272 K HA 0.022 4.432 4.320 0.150 0.000 0.195 272 K C 0.638 177.030 176.600 -0.348 0.000 1.036 272 K CA 0.542 56.666 56.287 -0.271 0.000 0.984 272 K CB -0.204 32.141 32.500 -0.259 0.000 0.788 272 K HN 0.507 nan 8.250 nan 0.000 0.488 273 F N 1.184 120.982 119.950 -0.253 0.000 2.604 273 F HA 0.042 4.655 4.527 0.143 0.000 0.298 273 F C 0.936 176.434 175.800 -0.503 0.000 1.131 273 F CA 0.251 57.972 58.000 -0.465 0.000 1.457 273 F CB -0.230 38.305 39.000 -0.775 0.000 1.095 273 F HN -0.125 nan 8.300 nan 0.000 0.574 274 I N 1.802 122.186 120.570 -0.309 0.000 2.337 274 I HA 0.084 4.344 4.170 0.150 0.000 0.291 274 I C 0.018 175.992 176.117 -0.237 0.000 1.046 274 I CA -0.814 60.209 61.300 -0.462 0.000 1.324 274 I CB 0.149 37.873 38.000 -0.459 0.000 1.409 274 I HN 0.010 nan 8.210 nan 0.000 0.494 275 D N 3.915 124.205 120.400 -0.182 0.000 2.383 275 D HA 0.128 4.857 4.640 0.150 0.000 0.248 275 D C 0.904 177.154 176.300 -0.083 0.000 1.170 275 D CA -0.629 53.307 54.000 -0.107 0.000 0.977 275 D CB 0.877 41.636 40.800 -0.069 0.000 1.120 275 D HN 0.332 nan 8.370 nan 0.000 0.481 276 S N -0.588 115.074 115.700 -0.063 0.000 2.383 276 S HA -0.131 4.429 4.470 0.150 0.000 0.229 276 S C 1.872 176.442 174.600 -0.050 0.000 1.030 276 S CA 0.852 59.023 58.200 -0.048 0.000 1.002 276 S CB -0.462 62.714 63.200 -0.041 0.000 0.829 276 S HN 0.464 nan 8.310 nan 0.000 0.467 277 L N 0.930 122.118 121.223 -0.058 0.000 2.056 277 L HA -0.165 4.265 4.340 0.150 0.000 0.207 277 L C 2.685 179.484 176.870 -0.118 0.000 1.078 277 L CA 1.240 56.038 54.840 -0.070 0.000 0.749 277 L CB -0.519 41.505 42.059 -0.058 0.000 0.901 277 L HN 0.341 nan 8.230 nan 0.000 0.433 278 Q N -0.302 119.417 119.800 -0.134 0.000 2.119 278 Q HA -0.194 4.236 4.340 0.150 0.000 0.201 278 Q C 2.112 177.958 176.000 -0.257 0.000 0.972 278 Q CA 1.231 56.874 55.803 -0.266 0.000 0.847 278 Q CB -0.035 28.617 28.738 -0.142 0.000 0.903 278 Q HN 0.478 nan 8.270 nan 0.000 0.433 279 E N 0.829 121.009 120.200 -0.033 0.000 2.058 279 E HA -0.208 4.232 4.350 0.150 0.000 0.194 279 E C 1.643 178.299 176.600 0.093 0.000 0.997 279 E CA 1.296 57.769 56.400 0.122 0.000 0.801 279 E CB -0.148 29.600 29.700 0.080 0.000 0.746 279 E HN 0.431 nan 8.360 nan 0.000 0.450 280 N N 0.412 119.110 118.700 -0.003 0.000 2.188 280 N HA -0.185 4.645 4.740 0.150 0.000 0.184 280 N C 1.943 177.430 175.510 -0.039 0.000 1.018 280 N CA 0.670 53.714 53.050 -0.011 0.000 0.858 280 N CB -0.034 38.432 38.487 -0.034 0.000 0.989 280 N HN 0.196 nan 8.380 nan 0.000 0.426 281 E N 0.755 120.873 120.200 -0.138 0.000 2.058 281 E HA -0.203 4.236 4.350 0.150 0.000 0.194 281 E C 1.254 177.785 176.600 -0.115 0.000 0.997 281 E CA 1.208 57.488 56.400 -0.200 0.000 0.801 281 E CB -0.035 29.424 29.700 -0.402 0.000 0.746 281 E HN 0.262 nan 8.360 nan 0.000 0.450 282 F N 0.975 120.966 119.950 0.069 0.000 2.186 282 F HA -0.027 4.449 4.527 -0.086 0.000 0.299 282 F C 2.659 178.547 175.800 0.146 0.000 1.090 282 F CA 1.184 59.262 58.000 0.129 0.000 1.307 282 F CB -0.755 38.441 39.000 0.327 0.000 1.019 282 F HN 0.024 nan 8.300 nan 0.000 0.489 283 R N 0.407 121.035 120.500 0.213 0.000 2.083 283 R HA -0.191 4.239 4.340 0.150 0.000 0.237 283 R C 2.241 178.537 176.300 -0.007 0.000 1.137 283 R CA 1.469 57.508 56.100 -0.101 0.000 0.951 283 R CB -0.681 29.584 30.300 -0.059 0.000 0.851 283 R HN 0.299 nan 8.270 nan 0.000 0.434 284 L N 0.225 121.460 121.223 0.019 0.000 2.046 284 L HA -0.178 4.252 4.340 0.150 0.000 0.208 284 L C 2.035 178.913 176.870 0.013 0.000 1.077 284 L CA 1.745 56.597 54.840 0.021 0.000 0.747 284 L CB -0.881 41.187 42.059 0.015 0.000 0.896 284 L HN 0.236 nan 8.230 nan 0.000 0.432 285 Y N -0.996 119.221 120.300 -0.138 0.000 2.128 285 Y HA -0.336 4.358 4.550 0.240 0.000 0.284 285 Y C 2.166 177.886 175.900 -0.300 0.000 1.154 285 Y CA 2.205 60.156 58.100 -0.249 0.000 1.149 285 Y CB -0.401 37.856 38.460 -0.338 0.000 0.976 285 Y HN 0.294 nan 8.280 nan 0.000 0.505 286 Y N -1.921 118.465 120.300 0.143 0.000 2.337 286 Y HA -0.172 4.464 4.550 0.144 0.000 0.293 286 Y C 2.270 177.957 175.900 -0.355 0.000 1.123 286 Y CA 1.125 59.249 58.100 0.041 0.000 1.201 286 Y CB -1.266 37.351 38.460 0.260 0.000 1.011 286 Y HN 0.304 nan 8.280 nan 0.000 0.545 287 Y N 1.658 121.504 120.300 -0.758 0.000 2.128 287 Y HA -0.286 4.351 4.550 0.145 0.000 0.284 287 Y C 1.909 177.456 175.900 -0.588 0.000 1.154 287 Y CA 1.676 58.975 58.100 -1.335 0.000 1.149 287 Y CB -0.720 37.097 38.460 -1.071 0.000 0.976 287 Y HN 0.049 nan 8.280 nan 0.000 0.505 288 N N 0.444 118.818 118.700 -0.544 0.000 2.149 288 N HA -0.163 4.667 4.740 0.150 0.000 0.188 288 N C 1.649 176.933 175.510 -0.376 0.000 1.019 288 N CA 1.499 54.247 53.050 -0.504 0.000 0.857 288 N CB -0.272 37.995 38.487 -0.367 0.000 0.997 288 N HN 0.315 nan 8.380 nan 0.000 0.426 289 K N 0.504 120.743 120.400 -0.268 0.000 2.057 289 K HA -0.027 4.383 4.320 0.150 0.000 0.207 289 K C 1.924 178.528 176.600 0.007 0.000 1.049 289 K CA 0.695 56.926 56.287 -0.092 0.000 0.931 289 K CB -0.731 31.824 32.500 0.093 0.000 0.714 289 K HN 0.175 nan 8.250 nan 0.000 0.440 290 F N 1.905 121.692 119.950 -0.271 0.000 2.171 290 F HA -0.085 4.533 4.527 0.151 0.000 0.300 290 F C 2.127 177.705 175.800 -0.370 0.000 1.090 290 F CA 0.917 58.732 58.000 -0.309 0.000 1.293 290 F CB -0.449 38.494 39.000 -0.095 0.000 1.013 290 F HN 0.026 nan 8.300 nan 0.000 0.486 291 K N -0.055 120.184 120.400 -0.267 0.000 2.097 291 K HA -0.165 4.245 4.320 0.150 0.000 0.206 291 K C 1.637 178.109 176.600 -0.213 0.000 1.049 291 K CA 1.527 57.641 56.287 -0.289 0.000 0.933 291 K CB -0.296 31.940 32.500 -0.440 0.000 0.717 291 K HN 0.146 nan 8.250 nan 0.000 0.442 292 D N 0.978 121.252 120.400 -0.210 0.000 2.144 292 D HA -0.124 4.606 4.640 0.150 0.000 0.199 292 D C 1.858 178.050 176.300 -0.181 0.000 0.984 292 D CA 0.976 54.882 54.000 -0.156 0.000 0.834 292 D CB -0.144 40.577 40.800 -0.131 0.000 0.955 292 D HN 0.181 nan 8.370 nan 0.000 0.465 293 I N 1.076 121.450 120.570 -0.326 0.000 2.202 293 I HA -0.236 4.024 4.170 0.150 0.000 0.242 293 I C 2.477 178.365 176.117 -0.381 0.000 1.091 293 I CA 0.966 61.904 61.300 -0.603 0.000 1.368 293 I CB -0.180 37.151 38.000 -1.115 0.000 1.058 293 I HN -0.081 nan 8.210 nan 0.000 0.410 294 A N -0.244 122.419 122.820 -0.262 0.000 1.908 294 A HA -0.282 4.127 4.320 0.150 0.000 0.218 294 A C 2.489 180.087 177.584 0.023 0.000 1.181 294 A CA 2.402 54.399 52.037 -0.067 0.000 0.627 294 A CB -0.953 18.042 19.000 -0.007 0.000 0.818 294 A HN 0.415 nan 8.150 nan 0.000 0.445 295 S N -1.258 114.426 115.700 -0.027 0.000 2.368 295 S HA -0.148 4.412 4.470 0.150 0.000 0.225 295 S C 2.068 176.690 174.600 0.037 0.000 1.030 295 S CA 2.231 60.434 58.200 0.006 0.000 0.999 295 S CB -0.606 62.579 63.200 -0.025 0.000 0.844 295 S HN 0.617 nan 8.310 nan 0.000 0.459 296 T N 2.559 117.129 114.554 0.026 0.000 2.777 296 T HA 0.057 4.496 4.350 0.150 0.000 0.266 296 T C 1.721 176.507 174.700 0.144 0.000 1.040 296 T CA 1.363 63.516 62.100 0.088 0.000 1.141 296 T CB -0.363 68.574 68.868 0.114 0.000 0.868 296 T HN 0.313 nan 8.240 nan 0.000 0.444 297 L N 1.198 122.522 121.223 0.168 0.000 2.046 297 L HA -0.122 4.308 4.340 0.150 0.000 0.208 297 L C 2.492 179.497 176.870 0.226 0.000 1.077 297 L CA 0.994 55.984 54.840 0.251 0.000 0.747 297 L CB -0.552 41.703 42.059 0.326 0.000 0.896 297 L HN 0.197 nan 8.230 nan 0.000 0.432 298 N N 0.153 118.964 118.700 0.185 0.000 2.309 298 N HA -0.145 4.684 4.740 0.150 0.000 0.182 298 N C 1.685 177.240 175.510 0.074 0.000 1.018 298 N CA 1.081 54.197 53.050 0.110 0.000 0.876 298 N CB -0.080 38.454 38.487 0.079 0.000 0.972 298 N HN 0.365 nan 8.380 nan 0.000 0.434 299 K N 0.484 120.931 120.400 0.078 0.000 2.228 299 K HA 0.145 4.555 4.320 0.150 0.000 0.202 299 K C 0.551 177.191 176.600 0.066 0.000 1.051 299 K CA 0.204 56.528 56.287 0.061 0.000 0.960 299 K CB 0.146 32.681 32.500 0.057 0.000 0.743 299 K HN 0.060 nan 8.250 nan 0.000 0.458 300 A N 1.798 124.671 122.820 0.087 0.000 2.451 300 A HA 0.061 4.471 4.320 0.150 0.000 0.266 300 A C 0.505 178.133 177.584 0.072 0.000 1.119 300 A CA 0.088 52.176 52.037 0.085 0.000 0.786 300 A CB 0.298 19.361 19.000 0.105 0.000 1.061 300 A HN 0.032 nan 8.150 nan 0.000 0.503 301 K N 1.129 121.564 120.400 0.059 0.000 2.380 301 K HA 0.236 4.646 4.320 0.150 0.000 0.198 301 K C -0.161 176.468 176.600 0.049 0.000 1.070 301 K CA 0.448 56.763 56.287 0.046 0.000 1.040 301 K CB 0.747 33.268 32.500 0.035 0.000 0.903 301 K HN 0.526 nan 8.250 nan 0.000 0.549 302 S N 0.424 116.160 115.700 0.059 0.000 2.569 302 S HA 0.497 5.057 4.470 0.150 0.000 0.280 302 S C -0.862 173.789 174.600 0.086 0.000 1.111 302 S CA -0.720 57.518 58.200 0.063 0.000 0.887 302 S CB 2.240 65.472 63.200 0.055 0.000 1.095 302 S HN 0.132 nan 8.310 nan 0.000 0.476 303 I N 2.017 122.645 120.570 0.098 0.000 2.577 303 I HA 0.540 4.799 4.170 0.150 0.000 0.305 303 I C -0.966 175.240 176.117 0.148 0.000 0.986 303 I CA -0.624 60.767 61.300 0.151 0.000 1.189 303 I CB 1.123 39.218 38.000 0.158 0.000 1.355 303 I HN 0.343 nan 8.210 nan 0.000 0.476 304 V N 6.584 126.608 119.914 0.183 0.000 2.439 304 V HA 0.816 5.025 4.120 0.150 0.000 0.282 304 V C 0.464 176.645 176.094 0.146 0.000 1.039 304 V CA 0.341 62.712 62.300 0.118 0.000 0.913 304 V CB 0.278 32.135 31.823 0.057 0.000 0.983 304 V HN 1.120 nan 8.190 nan 0.000 0.460 305 G N 4.118 112.977 108.800 0.098 0.000 2.661 305 G HA2 -0.065 3.984 3.960 0.150 0.000 0.685 305 G HA3 -0.065 3.984 3.960 0.150 0.000 0.685 305 G C 0.206 175.176 174.900 0.117 0.000 1.298 305 G CA -0.021 45.137 45.100 0.098 0.000 0.855 305 G HN 1.275 nan 8.290 nan 0.000 0.560 306 T N -3.738 110.876 114.554 0.100 0.000 3.040 306 T HA 0.306 4.746 4.350 0.150 0.000 0.266 306 T C 2.117 176.867 174.700 0.084 0.000 1.005 306 T CA 1.596 63.744 62.100 0.080 0.000 0.906 306 T CB 0.264 69.163 68.868 0.051 0.000 1.082 306 T HN 1.745 nan 8.240 nan 0.000 0.531 307 T N -0.342 114.285 114.554 0.122 0.000 3.054 307 T HA 0.589 5.029 4.350 0.150 0.000 0.259 307 T C 0.717 175.469 174.700 0.086 0.000 1.092 307 T CA 0.298 62.461 62.100 0.105 0.000 1.121 307 T CB -0.083 68.868 68.868 0.137 0.000 0.912 307 T HN 0.618 nan 8.240 nan 0.000 0.489 308 A N 1.270 124.161 122.820 0.119 0.000 2.515 308 A HA 0.705 5.114 4.320 0.150 0.000 0.298 308 A C -0.016 177.609 177.584 0.069 0.000 1.059 308 A CA -0.599 51.481 52.037 0.073 0.000 0.698 308 A CB 1.536 20.591 19.000 0.091 0.000 1.289 308 A HN 0.542 nan 8.150 nan 0.000 0.404 309 S N 0.995 116.736 115.700 0.067 0.000 2.617 309 S HA 0.378 4.938 4.470 0.150 0.000 0.269 309 S C 1.048 175.669 174.600 0.035 0.000 1.292 309 S CA -0.182 58.054 58.200 0.060 0.000 1.010 309 S CB 0.792 64.028 63.200 0.061 0.000 0.944 309 S HN 1.410 nan 8.310 nan 0.000 0.536 310 L N 1.648 122.891 121.223 0.033 0.000 2.012 310 L HA -0.178 4.252 4.340 0.150 0.000 0.210 310 L C 2.926 179.804 176.870 0.013 0.000 1.073 310 L CA 2.298 57.149 54.840 0.019 0.000 0.748 310 L CB -1.178 40.909 42.059 0.046 0.000 0.891 310 L HN 0.965 nan 8.230 nan 0.000 0.431 311 Q N -1.612 118.210 119.800 0.038 0.000 2.170 311 Q HA -0.299 4.131 4.340 0.150 0.000 0.203 311 Q C 2.270 178.284 176.000 0.023 0.000 0.976 311 Q CA 2.083 57.911 55.803 0.043 0.000 0.858 311 Q CB -1.358 27.409 28.738 0.048 0.000 0.907 311 Q HN 0.634 nan 8.270 nan 0.000 0.433 312 Y N 1.466 121.724 120.300 -0.070 0.000 2.163 312 Y HA -0.127 4.513 4.550 0.151 0.000 0.288 312 Y C 2.296 178.069 175.900 -0.212 0.000 1.136 312 Y CA 1.677 59.706 58.100 -0.119 0.000 1.147 312 Y CB -0.170 38.215 38.460 -0.125 0.000 0.987 312 Y HN -0.031 nan 8.280 nan 0.000 0.509 313 M N 0.468 119.799 119.600 -0.449 0.000 2.175 313 M HA -0.176 4.394 4.480 0.150 0.000 0.264 313 M C 1.917 177.940 176.300 -0.462 0.000 1.063 313 M CA 1.527 56.412 55.300 -0.692 0.000 1.119 313 M CB -1.018 31.149 32.600 -0.722 0.000 1.377 313 M HN 0.252 nan 8.290 nan 0.000 0.415 314 K N -0.074 120.242 120.400 -0.139 0.000 2.097 314 K HA -0.147 4.263 4.320 0.150 0.000 0.206 314 K C 1.885 178.473 176.600 -0.021 0.000 1.049 314 K CA 1.106 57.451 56.287 0.098 0.000 0.933 314 K CB -0.318 32.390 32.500 0.347 0.000 0.717 314 K HN 0.416 nan 8.250 nan 0.000 0.442 315 N N 1.095 119.709 118.700 -0.142 0.000 2.188 315 N HA -0.134 4.696 4.740 0.150 0.000 0.184 315 N C 1.780 177.078 175.510 -0.352 0.000 1.018 315 N CA 0.927 53.875 53.050 -0.169 0.000 0.858 315 N CB 0.128 38.525 38.487 -0.150 0.000 0.989 315 N HN -0.076 nan 8.380 nan 0.000 0.426 316 V N 0.930 120.439 119.914 -0.675 0.000 2.282 316 V HA -0.229 3.981 4.120 0.150 0.000 0.249 316 V C 1.898 177.620 176.094 -0.619 0.000 1.057 316 V CA 1.648 63.481 62.300 -0.779 0.000 1.032 316 V CB -0.719 30.385 31.823 -1.198 0.000 0.645 316 V HN 0.222 nan 8.190 nan 0.000 0.447 317 F N 0.151 119.963 119.950 -0.229 0.000 2.293 317 F HA 0.027 4.644 4.527 0.151 0.000 0.297 317 F C 2.279 177.985 175.800 -0.156 0.000 1.089 317 F CA 1.170 59.100 58.000 -0.116 0.000 1.377 317 F CB -0.693 38.340 39.000 0.056 0.000 1.051 317 F HN 0.067 nan 8.300 nan 0.000 0.511 318 K N 0.898 121.188 120.400 -0.184 0.000 2.032 318 K HA -0.214 4.196 4.320 0.150 0.000 0.209 318 K C 1.801 178.384 176.600 -0.028 0.000 1.048 318 K CA 1.934 58.108 56.287 -0.187 0.000 0.927 318 K CB -0.159 32.287 32.500 -0.090 0.000 0.712 318 K HN 0.296 nan 8.250 nan 0.000 0.441 319 E N 0.279 120.443 120.200 -0.060 0.000 2.107 319 E HA -0.170 4.270 4.350 0.150 0.000 0.191 319 E C 2.058 178.652 176.600 -0.012 0.000 0.982 319 E CA 0.829 57.215 56.400 -0.023 0.000 0.809 319 E CB 0.065 29.733 29.700 -0.052 0.000 0.756 319 E HN 0.304 nan 8.360 nan 0.000 0.459 320 K N 0.488 120.829 120.400 -0.098 0.000 2.002 320 K HA -0.160 4.250 4.320 0.150 0.000 0.209 320 K C 1.358 177.894 176.600 -0.105 0.000 1.048 320 K CA 1.364 57.541 56.287 -0.183 0.000 0.930 320 K CB -0.060 32.144 32.500 -0.493 0.000 0.714 320 K HN 0.097 nan 8.250 nan 0.000 0.438 321 Y N 0.561 120.913 120.300 0.087 0.000 2.466 321 Y HA 0.274 4.912 4.550 0.148 0.000 0.272 321 Y C 0.111 176.141 175.900 0.216 0.000 1.169 321 Y CA 0.034 58.191 58.100 0.094 0.000 1.285 321 Y CB 0.127 38.461 38.460 -0.211 0.000 1.078 321 Y HN 0.028 nan 8.280 nan 0.000 0.523 322 L N 0.382 121.751 121.223 0.242 0.000 3.660 322 L HA -0.285 4.144 4.340 0.150 0.000 0.440 322 L C -0.573 176.428 176.870 0.219 0.000 1.262 322 L CA 0.004 54.965 54.840 0.203 0.000 0.837 322 L CB -1.801 40.379 42.059 0.202 0.000 1.689 322 L HN 0.181 nan 8.230 nan 0.000 0.890 323 L N -0.615 120.713 121.223 0.174 0.000 2.452 323 L HA 0.246 4.675 4.340 0.150 0.000 0.267 323 L C 1.120 178.119 176.870 0.215 0.000 1.188 323 L CA 0.101 55.041 54.840 0.167 0.000 0.821 323 L CB 0.944 43.001 42.059 -0.003 0.000 1.102 323 L HN 0.142 nan 8.230 nan 0.000 0.470 324 S N 1.002 116.848 115.700 0.243 0.000 2.586 324 S HA 0.283 4.843 4.470 0.150 0.000 0.274 324 S C -0.322 174.469 174.600 0.317 0.000 1.281 324 S CA -0.581 57.757 58.200 0.230 0.000 1.035 324 S CB 1.292 64.594 63.200 0.170 0.000 0.962 324 S HN 0.537 nan 8.310 nan 0.000 0.512 325 E N 1.953 122.290 120.200 0.228 0.000 2.241 325 E HA 0.261 4.700 4.350 0.150 0.000 0.263 325 E C -1.320 175.291 176.600 0.020 0.000 0.882 325 E CA -0.753 55.715 56.400 0.113 0.000 0.769 325 E CB 0.917 30.702 29.700 0.142 0.000 1.185 325 E HN 0.696 nan 8.360 nan 0.000 0.415 326 D N 2.208 122.585 120.400 -0.039 0.000 2.433 326 D HA 0.091 4.821 4.640 0.150 0.000 0.255 326 D C 0.775 177.043 176.300 -0.053 0.000 1.226 326 D CA -0.262 53.721 54.000 -0.029 0.000 1.015 326 D CB 0.631 41.419 40.800 -0.021 0.000 1.091 326 D HN 0.276 nan 8.370 nan 0.000 0.527 327 T N -0.430 114.105 114.554 -0.032 0.000 2.788 327 T HA -0.112 4.328 4.350 0.150 0.000 0.268 327 T C 1.823 176.494 174.700 -0.049 0.000 1.044 327 T CA 1.558 63.639 62.100 -0.031 0.000 1.139 327 T CB -0.357 68.502 68.868 -0.016 0.000 0.867 327 T HN 0.402 nan 8.240 nan 0.000 0.454 328 S N -0.071 115.594 115.700 -0.057 0.000 2.447 328 S HA 0.216 4.776 4.470 0.150 0.000 0.233 328 S C 1.837 176.374 174.600 -0.106 0.000 1.006 328 S CA 0.881 59.042 58.200 -0.064 0.000 0.957 328 S CB -0.168 63.000 63.200 -0.054 0.000 0.773 328 S HN 0.790 nan 8.310 nan 0.000 0.507 329 G N 1.274 109.977 108.800 -0.163 0.000 2.168 329 G HA2 -0.209 3.841 3.960 0.150 0.000 0.197 329 G HA3 -0.209 3.841 3.960 0.150 0.000 0.197 329 G C -0.047 174.565 174.900 -0.480 0.000 0.997 329 G CA -0.127 44.799 45.100 -0.290 0.000 0.658 329 G HN 0.479 nan 8.290 nan 0.000 0.513 330 K N 0.450 120.659 120.400 -0.318 0.000 2.276 330 K HA 0.605 5.015 4.320 0.150 0.000 0.283 330 K C -0.400 176.034 176.600 -0.277 0.000 1.044 330 K CA -0.600 55.529 56.287 -0.264 0.000 0.944 330 K CB 0.174 32.615 32.500 -0.099 0.000 1.012 330 K HN -0.060 nan 8.250 nan 0.000 0.472 331 F N 1.683 121.652 119.950 0.031 0.000 2.379 331 F HA 0.303 4.921 4.527 0.151 0.000 0.332 331 F C 0.651 176.469 175.800 0.030 0.000 1.096 331 F CA -0.251 57.772 58.000 0.038 0.000 1.105 331 F CB 1.755 40.780 39.000 0.042 0.000 1.189 331 F HN 0.603 nan 8.300 nan 0.000 0.515 332 S N 0.142 116.008 115.700 0.278 0.000 2.607 332 S HA 0.799 5.359 4.470 0.150 0.000 0.273 332 S C -1.486 173.221 174.600 0.177 0.000 1.148 332 S CA -0.984 57.316 58.200 0.167 0.000 0.833 332 S CB 1.448 64.723 63.200 0.123 0.000 1.130 332 S HN 0.307 nan 8.310 nan 0.000 0.470 333 V N 2.206 122.212 119.914 0.153 0.000 2.407 333 V HA 0.387 4.597 4.120 0.150 0.000 0.278 333 V C -0.038 176.212 176.094 0.260 0.000 1.037 333 V CA -0.554 61.883 62.300 0.228 0.000 0.900 333 V CB 1.215 33.164 31.823 0.211 0.000 0.983 333 V HN 0.975 nan 8.190 nan 0.000 0.459 334 D N 4.114 124.664 120.400 0.251 0.000 2.316 334 D HA 0.162 4.892 4.640 0.150 0.000 0.245 334 D C 0.902 177.329 176.300 0.212 0.000 1.171 334 D CA -0.316 53.802 54.000 0.197 0.000 0.856 334 D CB 1.331 42.228 40.800 0.162 0.000 1.090 334 D HN 0.505 nan 8.370 nan 0.000 0.476 335 K N 3.120 123.586 120.400 0.111 0.000 2.147 335 K HA -0.073 4.336 4.320 0.150 0.000 0.205 335 K C 1.975 178.603 176.600 0.047 0.000 1.049 335 K CA 0.633 56.903 56.287 -0.030 0.000 0.936 335 K CB 0.309 32.654 32.500 -0.259 0.000 0.722 335 K HN 0.460 nan 8.250 nan 0.000 0.446 336 L N 1.277 122.529 121.223 0.048 0.000 2.017 336 L HA -0.216 4.214 4.340 0.150 0.000 0.208 336 L C 2.202 179.112 176.870 0.066 0.000 1.073 336 L CA 1.557 56.422 54.840 0.041 0.000 0.745 336 L CB -0.202 41.875 42.059 0.031 0.000 0.894 336 L HN 0.191 nan 8.230 nan 0.000 0.432 337 K N -0.979 119.487 120.400 0.111 0.000 2.148 337 K HA -0.189 4.221 4.320 0.150 0.000 0.204 337 K C 1.984 178.669 176.600 0.143 0.000 1.050 337 K CA 1.220 57.579 56.287 0.120 0.000 0.942 337 K CB -0.208 32.382 32.500 0.151 0.000 0.724 337 K HN 0.115 nan 8.250 nan 0.000 0.446 338 F N 2.899 122.912 119.950 0.104 0.000 2.102 338 F HA -0.222 4.390 4.527 0.142 0.000 0.298 338 F C 1.546 177.367 175.800 0.035 0.000 1.105 338 F CA 1.693 59.755 58.000 0.102 0.000 1.239 338 F CB -0.183 38.871 39.000 0.091 0.000 0.991 338 F HN -0.028 nan 8.300 nan 0.000 0.474 339 D N 0.396 120.767 120.400 -0.047 0.000 2.149 339 D HA -0.201 4.528 4.640 0.150 0.000 0.198 339 D C 2.198 178.413 176.300 -0.141 0.000 0.990 339 D CA 1.387 55.319 54.000 -0.113 0.000 0.839 339 D CB -0.389 40.410 40.800 -0.002 0.000 0.948 339 D HN 0.348 nan 8.370 nan 0.000 0.460 340 K N 0.019 120.359 120.400 -0.100 0.000 2.057 340 K HA -0.132 4.278 4.320 0.150 0.000 0.207 340 K C 2.029 178.536 176.600 -0.154 0.000 1.049 340 K CA 0.691 56.918 56.287 -0.100 0.000 0.931 340 K CB -0.137 32.333 32.500 -0.050 0.000 0.714 340 K HN 0.039 nan 8.250 nan 0.000 0.440 341 L N 0.373 121.499 121.223 -0.162 0.000 2.072 341 L HA -0.122 4.308 4.340 0.150 0.000 0.205 341 L C 2.126 178.829 176.870 -0.279 0.000 1.079 341 L CA 1.599 56.332 54.840 -0.179 0.000 0.752 341 L CB -0.821 41.211 42.059 -0.046 0.000 0.906 341 L HN 0.253 nan 8.230 nan 0.000 0.436 342 Y N 0.486 120.450 120.300 -0.559 0.000 2.165 342 Y HA -0.274 4.358 4.550 0.138 0.000 0.286 342 Y C 2.652 178.332 175.900 -0.367 0.000 1.155 342 Y CA 2.364 60.128 58.100 -0.560 0.000 1.164 342 Y CB -0.210 37.725 38.460 -0.874 0.000 0.978 342 Y HN 0.172 nan 8.280 nan 0.000 0.513 343 K N 0.225 120.475 120.400 -0.251 0.000 2.097 343 K HA -0.237 4.173 4.320 0.150 0.000 0.206 343 K C 2.126 178.501 176.600 -0.374 0.000 1.049 343 K CA 1.770 57.892 56.287 -0.274 0.000 0.933 343 K CB -0.455 31.950 32.500 -0.159 0.000 0.717 343 K HN 0.442 nan 8.250 nan 0.000 0.442 344 M N 1.248 120.606 119.600 -0.404 0.000 2.065 344 M HA -0.144 4.426 4.480 0.150 0.000 0.259 344 M C 1.964 177.738 176.300 -0.877 0.000 1.069 344 M CA 1.564 56.507 55.300 -0.596 0.000 1.110 344 M CB -0.394 31.902 32.600 -0.507 0.000 1.328 344 M HN 0.161 nan 8.290 nan 0.000 0.405 345 L N -1.051 119.793 121.223 -0.632 0.000 2.201 345 L HA -0.141 4.288 4.340 0.150 0.000 0.212 345 L C 2.191 178.928 176.870 -0.222 0.000 1.105 345 L CA 1.675 56.268 54.840 -0.411 0.000 0.775 345 L CB -0.971 40.919 42.059 -0.282 0.000 0.913 345 L HN 0.587 nan 8.230 nan 0.000 0.440 346 T N -5.372 108.937 114.554 -0.408 0.000 3.018 346 T HA 0.092 4.532 4.350 0.150 0.000 0.246 346 T C 1.486 176.029 174.700 -0.262 0.000 1.026 346 T CA 0.046 61.920 62.100 -0.376 0.000 1.081 346 T CB 0.242 68.691 68.868 -0.698 0.000 0.970 346 T HN 0.268 nan 8.240 nan 0.000 0.475 347 E N 0.298 120.324 120.200 -0.290 0.000 2.364 347 E HA 0.277 4.717 4.350 0.150 0.000 0.203 347 E C 1.669 178.134 176.600 -0.224 0.000 0.888 347 E CA -0.118 56.148 56.400 -0.222 0.000 0.989 347 E CB 0.445 30.026 29.700 -0.200 0.000 0.985 347 E HN 0.275 nan 8.360 nan 0.000 0.499 348 I N 0.715 121.095 120.570 -0.317 0.000 2.339 348 I HA -0.095 4.165 4.170 0.150 0.000 0.245 348 I C 0.553 176.558 176.117 -0.186 0.000 1.096 348 I CA 0.929 62.049 61.300 -0.300 0.000 1.408 348 I CB -0.513 37.242 38.000 -0.408 0.000 1.092 348 I HN 0.039 nan 8.210 nan 0.000 0.423 349 Y N 3.294 123.478 120.300 -0.193 0.000 2.594 349 Y HA 0.301 4.940 4.550 0.149 0.000 0.344 349 Y C 1.022 176.859 175.900 -0.105 0.000 1.185 349 Y CA -1.218 56.792 58.100 -0.150 0.000 1.565 349 Y CB -1.018 37.380 38.460 -0.104 0.000 1.415 349 Y HN 0.095 nan 8.280 nan 0.000 0.488 350 T N -2.505 112.064 114.554 0.025 0.000 2.906 350 T HA 0.304 4.744 4.350 0.150 0.000 0.295 350 T C 0.890 175.596 174.700 0.009 0.000 1.075 350 T CA -0.931 61.141 62.100 -0.047 0.000 1.005 350 T CB 2.258 71.045 68.868 -0.135 0.000 1.136 350 T HN 0.490 nan 8.240 nan 0.000 0.498 351 E N 0.603 120.736 120.200 -0.111 0.000 2.058 351 E HA -0.260 4.180 4.350 0.150 0.000 0.194 351 E C 1.327 177.796 176.600 -0.219 0.000 0.997 351 E CA 2.003 58.341 56.400 -0.104 0.000 0.801 351 E CB -0.187 29.413 29.700 -0.166 0.000 0.746 351 E HN 0.818 nan 8.360 nan 0.000 0.450 352 D N -0.220 119.879 120.400 -0.502 0.000 2.117 352 D HA -0.156 4.574 4.640 0.150 0.000 0.197 352 D C 1.754 177.957 176.300 -0.162 0.000 0.987 352 D CA 1.268 55.038 54.000 -0.383 0.000 0.829 352 D CB -0.072 40.483 40.800 -0.407 0.000 0.961 352 D HN 0.135 nan 8.370 nan 0.000 0.460 353 N N -0.610 117.998 118.700 -0.153 0.000 2.188 353 N HA -0.130 4.700 4.740 0.150 0.000 0.184 353 N C 1.577 177.016 175.510 -0.119 0.000 1.018 353 N CA 0.591 53.565 53.050 -0.125 0.000 0.858 353 N CB -0.419 37.957 38.487 -0.185 0.000 0.989 353 N HN 0.261 nan 8.380 nan 0.000 0.426 354 F N 0.985 120.864 119.950 -0.118 0.000 2.134 354 F HA -0.115 4.500 4.527 0.147 0.000 0.299 354 F C 2.373 178.111 175.800 -0.104 0.000 1.097 354 F CA 0.598 58.467 58.000 -0.218 0.000 1.264 354 F CB -0.646 38.238 39.000 -0.194 0.000 1.001 354 F HN -0.181 nan 8.300 nan 0.000 0.479 355 V N 0.172 120.190 119.914 0.173 0.000 2.324 355 V HA -0.359 3.851 4.120 0.150 0.000 0.250 355 V C 2.215 178.380 176.094 0.119 0.000 1.060 355 V CA 2.043 64.447 62.300 0.173 0.000 1.042 355 V CB -0.652 31.211 31.823 0.067 0.000 0.650 355 V HN 0.315 nan 8.190 nan 0.000 0.450 356 K N -0.953 119.470 120.400 0.037 0.000 2.097 356 K HA -0.111 4.299 4.320 0.150 0.000 0.205 356 K C 2.003 178.535 176.600 -0.115 0.000 1.050 356 K CA 1.516 57.778 56.287 -0.042 0.000 0.938 356 K CB -0.278 32.155 32.500 -0.111 0.000 0.718 356 K HN 0.390 nan 8.250 nan 0.000 0.442 357 F N -0.482 119.352 119.950 -0.194 0.000 2.293 357 F HA -0.045 4.572 4.527 0.149 0.000 0.297 357 F C 1.646 177.390 175.800 -0.094 0.000 1.089 357 F CA 0.885 58.746 58.000 -0.231 0.000 1.377 357 F CB -0.039 38.692 39.000 -0.449 0.000 1.051 357 F HN -0.083 nan 8.300 nan 0.000 0.511 358 F N 0.228 120.316 119.950 0.231 0.000 2.710 358 F HA 0.103 4.719 4.527 0.149 0.000 0.298 358 F C 0.917 176.808 175.800 0.152 0.000 1.137 358 F CA -0.068 58.037 58.000 0.176 0.000 1.444 358 F CB -0.854 38.251 39.000 0.174 0.000 1.111 358 F HN -0.195 nan 8.300 nan 0.000 0.580 359 K N 0.651 121.232 120.400 0.302 0.000 3.244 359 K HA -0.126 4.284 4.320 0.150 0.000 0.270 359 K C -0.550 176.300 176.600 0.417 0.000 1.016 359 K CA 0.524 56.987 56.287 0.293 0.000 0.754 359 K CB -2.149 30.488 32.500 0.229 0.000 1.326 359 K HN 0.223 nan 8.250 nan 0.000 0.465 360 V N -2.641 117.441 119.914 0.281 0.000 3.019 360 V HA 0.682 4.891 4.120 0.150 0.000 0.317 360 V C 0.127 175.985 176.094 -0.394 0.000 1.094 360 V CA -1.473 60.896 62.300 0.116 0.000 1.000 360 V CB 1.959 33.895 31.823 0.189 0.000 1.060 360 V HN 0.173 nan 8.190 nan 0.000 0.443 361 L N 2.751 123.490 121.223 -0.807 0.000 2.395 361 L HA 0.648 5.078 4.340 0.150 0.000 0.269 361 L C -0.196 176.607 176.870 -0.112 0.000 1.133 361 L CA 0.769 55.205 54.840 -0.673 0.000 0.812 361 L CB 0.877 42.468 42.059 -0.780 0.000 1.125 361 L HN 1.102 nan 8.230 nan 0.000 0.452 362 N N 0.508 119.064 118.700 -0.241 0.000 2.823 362 N HA 0.417 5.247 4.740 0.150 0.000 0.251 362 N C -1.459 173.591 175.510 -0.768 0.000 1.392 362 N CA -0.907 51.812 53.050 -0.551 0.000 0.864 362 N CB 1.368 39.753 38.487 -0.170 0.000 1.481 362 N HN 0.572 nan 8.380 nan 0.000 0.508 363 R N 1.197 121.138 120.500 -0.932 0.000 2.697 363 R HA 0.098 4.528 4.340 0.150 0.000 0.265 363 R C -0.097 176.180 176.300 -0.038 0.000 1.009 363 R CA 0.047 55.898 56.100 -0.414 0.000 1.099 363 R CB 0.333 30.471 30.300 -0.270 0.000 0.965 363 R HN 0.450 nan 8.270 nan 0.000 0.428 364 K N 0.456 120.855 120.400 -0.002 0.000 2.379 364 K HA 0.056 4.465 4.320 0.150 0.000 0.194 364 K C 0.314 176.929 176.600 0.025 0.000 1.031 364 K CA 0.552 56.907 56.287 0.113 0.000 1.037 364 K CB 0.477 33.021 32.500 0.074 0.000 0.824 364 K HN 0.779 nan 8.250 nan 0.000 0.516 365 T N -1.972 112.382 114.554 -0.333 0.000 2.885 365 T HA 0.191 4.631 4.350 0.150 0.000 0.322 365 T C -0.493 173.770 174.700 -0.728 0.000 1.387 365 T CA -0.654 61.020 62.100 -0.711 0.000 1.041 365 T CB 0.732 69.447 68.868 -0.253 0.000 1.287 365 T HN 0.074 nan 8.240 nan 0.000 0.491 366 Y N 3.004 122.759 120.300 -0.908 0.000 2.509 366 Y HA 0.388 5.032 4.550 0.157 0.000 0.293 366 Y C 1.205 176.954 175.900 -0.252 0.000 1.133 366 Y CA 1.123 58.981 58.100 -0.403 0.000 1.283 366 Y CB 0.153 38.500 38.460 -0.188 0.000 1.001 366 Y HN 0.516 nan 8.280 nan 0.000 0.555 367 L N 2.880 123.990 121.223 -0.188 0.000 2.727 367 L HA 0.136 4.566 4.340 0.150 0.000 0.237 367 L C -0.282 176.348 176.870 -0.400 0.000 1.370 367 L CA -0.418 54.200 54.840 -0.370 0.000 1.248 367 L CB -1.146 40.642 42.059 -0.452 0.000 1.556 367 L HN 0.332 nan 8.230 nan 0.000 0.420 368 N N -0.386 118.114 118.700 -0.333 0.000 3.100 368 N HA 0.472 5.302 4.740 0.150 0.000 0.344 368 N C -1.002 174.192 175.510 -0.526 0.000 1.413 368 N CA -0.663 52.224 53.050 -0.273 0.000 0.752 368 N CB 0.876 39.282 38.487 -0.134 0.000 1.519 368 N HN -0.131 nan 8.380 nan 0.000 0.620 369 F N 0.007 119.883 119.950 -0.123 0.000 2.507 369 F HA 0.323 4.942 4.527 0.153 0.000 0.328 369 F C -0.201 175.600 175.800 0.002 0.000 1.136 369 F CA -0.821 57.016 58.000 -0.272 0.000 0.930 369 F CB 1.375 40.022 39.000 -0.588 0.000 1.166 369 F HN 0.168 nan 8.300 nan 0.000 0.436 370 D N 3.496 124.056 120.400 0.266 0.000 2.443 370 D HA 0.068 4.797 4.640 0.150 0.000 0.239 370 D C 0.763 177.470 176.300 0.678 0.000 1.136 370 D CA 0.182 54.441 54.000 0.432 0.000 0.879 370 D CB 1.346 42.402 40.800 0.427 0.000 1.195 370 D HN 0.422 nan 8.370 nan 0.000 0.443 371 K N 0.386 121.102 120.400 0.525 0.000 2.244 371 K HA 0.313 4.722 4.320 0.150 0.000 0.200 371 K C 0.475 177.079 176.600 0.007 0.000 1.052 371 K CA 0.284 56.769 56.287 0.329 0.000 0.980 371 K CB 0.560 33.178 32.500 0.196 0.000 0.838 371 K HN 0.478 nan 8.250 nan 0.000 0.481 372 A N 0.173 122.864 122.820 -0.216 0.000 2.601 372 A HA 0.545 4.955 4.320 0.150 0.000 0.291 372 A C -1.639 175.496 177.584 -0.750 0.000 1.075 372 A CA -0.597 50.892 52.037 -0.913 0.000 0.671 372 A CB 1.433 19.967 19.000 -0.776 0.000 1.277 372 A HN -0.111 nan 8.150 nan 0.000 0.417 373 V N 0.656 120.001 119.914 -0.949 0.000 2.555 373 V HA 0.873 5.083 4.120 0.150 0.000 0.302 373 V C -1.697 173.994 176.094 -0.672 0.000 1.038 373 V CA -0.757 61.211 62.300 -0.553 0.000 0.887 373 V CB 1.268 32.875 31.823 -0.359 0.000 0.991 373 V HN 0.736 nan 8.190 nan 0.000 0.434 374 F N 4.330 124.202 119.950 -0.129 0.000 2.508 374 F HA 0.638 5.255 4.527 0.149 0.000 0.325 374 F C 0.102 175.866 175.800 -0.060 0.000 1.090 374 F CA -0.848 57.116 58.000 -0.060 0.000 0.945 374 F CB 1.888 40.935 39.000 0.079 0.000 1.156 374 F HN 0.365 nan 8.300 nan 0.000 0.463 375 K N 3.837 124.268 120.400 0.052 0.000 2.276 375 K HA 0.636 5.046 4.320 0.150 0.000 0.283 375 K C -0.842 175.687 176.600 -0.119 0.000 1.044 375 K CA -0.174 55.998 56.287 -0.192 0.000 0.944 375 K CB 0.382 32.753 32.500 -0.215 0.000 1.012 375 K HN 0.638 nan 8.250 nan 0.000 0.472 376 I N -0.401 120.040 120.570 -0.215 0.000 3.239 376 I HA 0.639 4.898 4.170 0.150 0.000 0.314 376 I C -1.133 174.872 176.117 -0.187 0.000 1.126 376 I CA -1.139 60.060 61.300 -0.167 0.000 0.973 376 I CB 2.415 40.404 38.000 -0.018 0.000 1.252 376 I HN 0.466 nan 8.210 nan 0.000 0.463 377 N N 2.095 120.709 118.700 -0.142 0.000 2.594 377 N HA 0.373 5.203 4.740 0.150 0.000 0.280 377 N C -0.291 175.149 175.510 -0.117 0.000 1.156 377 N CA -0.720 52.253 53.050 -0.127 0.000 0.831 377 N CB 1.328 39.755 38.487 -0.101 0.000 1.379 377 N HN 0.858 nan 8.380 nan 0.000 0.536 378 I N 0.306 120.755 120.570 -0.203 0.000 3.684 378 I HA 0.153 4.413 4.170 0.150 0.000 0.304 378 I C 0.547 176.568 176.117 -0.160 0.000 1.278 378 I CA -0.007 61.105 61.300 -0.313 0.000 1.272 378 I CB 0.242 37.745 38.000 -0.827 0.000 1.029 378 I HN 0.075 nan 8.210 nan 0.000 0.458 379 V N 1.865 121.717 119.914 -0.104 0.000 2.295 379 V HA -0.034 4.176 4.120 0.150 0.000 0.246 379 V C -1.182 174.906 176.094 -0.010 0.000 1.049 379 V CA 1.282 63.552 62.300 -0.050 0.000 1.024 379 V CB -1.812 29.987 31.823 -0.040 0.000 0.648 379 V HN 0.405 nan 8.190 nan 0.000 0.447 380 P HA 0.109 nan 4.420 nan 0.000 0.271 380 P C 0.408 177.728 177.300 0.033 0.000 1.220 380 P CA 0.239 63.346 63.100 0.012 0.000 0.768 380 P CB 0.390 32.094 31.700 0.006 0.000 0.848 381 K N 1.851 122.273 120.400 0.037 0.000 2.280 381 K HA -0.093 4.317 4.320 0.150 0.000 0.202 381 K C 1.487 178.114 176.600 0.045 0.000 1.047 381 K CA 1.327 57.642 56.287 0.046 0.000 0.942 381 K CB -0.420 32.106 32.500 0.044 0.000 0.739 381 K HN 0.378 nan 8.250 nan 0.000 0.457 382 V N -1.073 118.863 119.914 0.038 0.000 3.141 382 V HA -0.107 4.103 4.120 0.150 0.000 0.265 382 V C 1.136 177.262 176.094 0.053 0.000 1.126 382 V CA 1.408 63.731 62.300 0.038 0.000 1.141 382 V CB -0.385 31.454 31.823 0.026 0.000 0.743 382 V HN 0.189 nan 8.190 nan 0.000 0.492 383 N N -1.156 117.584 118.700 0.066 0.000 2.499 383 N HA 0.202 5.032 4.740 0.150 0.000 0.182 383 N C -0.201 175.416 175.510 0.179 0.000 1.034 383 N CA 0.697 53.814 53.050 0.112 0.000 0.882 383 N CB 0.418 38.952 38.487 0.078 0.000 1.125 383 N HN 0.710 nan 8.380 nan 0.000 0.436 384 Y N -0.119 120.137 120.300 -0.074 0.000 2.521 384 Y HA 0.383 5.022 4.550 0.149 0.000 0.332 384 Y C -1.205 174.619 175.900 -0.128 0.000 1.121 384 Y CA -1.045 56.937 58.100 -0.196 0.000 1.037 384 Y CB 1.114 39.316 38.460 -0.430 0.000 1.330 384 Y HN -0.034 nan 8.280 nan 0.000 0.452 385 T N 2.492 116.868 114.554 -0.296 0.000 2.916 385 T HA 0.451 4.891 4.350 0.150 0.000 0.292 385 T C 0.943 175.487 174.700 -0.259 0.000 1.055 385 T CA -0.718 61.300 62.100 -0.137 0.000 1.009 385 T CB 1.404 70.256 68.868 -0.027 0.000 1.118 385 T HN 0.659 nan 8.240 nan 0.000 0.497 386 I N -0.110 120.358 120.570 -0.171 0.000 2.194 386 I HA -0.199 4.061 4.170 0.150 0.000 0.246 386 I C 1.753 177.593 176.117 -0.462 0.000 1.093 386 I CA 1.807 62.894 61.300 -0.355 0.000 1.355 386 I CB -0.337 37.323 38.000 -0.567 0.000 1.046 386 I HN 0.677 nan 8.210 nan 0.000 0.413 387 Y N -0.338 119.940 120.300 -0.037 0.000 2.397 387 Y HA -0.067 4.573 4.550 0.150 0.000 0.292 387 Y C 1.783 177.665 175.900 -0.030 0.000 1.115 387 Y CA 0.688 58.787 58.100 -0.002 0.000 1.208 387 Y CB -0.018 38.448 38.460 0.011 0.000 1.046 387 Y HN 0.143 nan 8.280 nan 0.000 0.552 388 D N -1.759 118.629 120.400 -0.019 0.000 2.500 388 D HA 0.230 4.960 4.640 0.150 0.000 0.217 388 D C 1.502 177.663 176.300 -0.233 0.000 1.159 388 D CA 0.902 54.872 54.000 -0.049 0.000 0.828 388 D CB 0.622 41.423 40.800 0.000 0.000 1.039 388 D HN 0.279 nan 8.370 nan 0.000 0.512 389 G N 1.562 109.985 108.800 -0.629 0.000 2.574 389 G HA2 -0.383 3.667 3.960 0.150 0.000 0.286 389 G HA3 -0.383 3.667 3.960 0.150 0.000 0.286 389 G C 0.716 175.066 174.900 -0.916 0.000 1.212 389 G CA 0.257 44.571 45.100 -1.310 0.000 0.979 389 G HN 0.207 nan 8.290 nan 0.000 0.557 390 F N 1.763 121.585 119.950 -0.214 0.000 2.558 390 F HA 0.191 4.808 4.527 0.149 0.000 0.298 390 F C 1.902 177.737 175.800 0.057 0.000 1.119 390 F CA 0.935 58.972 58.000 0.061 0.000 1.451 390 F CB 0.023 39.177 39.000 0.256 0.000 1.091 390 F HN 0.127 nan 8.300 nan 0.000 0.563 391 N N 1.892 120.717 118.700 0.208 0.000 3.298 391 N HA 0.142 4.972 4.740 0.150 0.000 0.292 391 N C -0.412 175.156 175.510 0.098 0.000 1.271 391 N CA 0.087 53.246 53.050 0.181 0.000 1.184 391 N CB -0.092 38.524 38.487 0.216 0.000 1.452 391 N HN 0.173 nan 8.380 nan 0.000 0.534 392 L N 1.641 122.916 121.223 0.087 0.000 2.513 392 L HA 0.075 4.504 4.340 0.150 0.000 0.272 392 L C 1.421 178.318 176.870 0.044 0.000 1.187 392 L CA -0.302 54.569 54.840 0.052 0.000 0.895 392 L CB 0.279 42.371 42.059 0.054 0.000 1.147 392 L HN 0.251 nan 8.230 nan 0.000 0.483 393 R N 3.648 124.169 120.500 0.035 0.000 2.734 393 R HA 0.030 4.460 4.340 0.150 0.000 0.266 393 R C 0.089 176.401 176.300 0.020 0.000 1.044 393 R CA -0.473 55.642 56.100 0.025 0.000 1.128 393 R CB 0.049 30.361 30.300 0.020 0.000 1.010 393 R HN 0.716 nan 8.270 nan 0.000 0.461 394 N N -0.695 118.012 118.700 0.012 0.000 2.725 394 N HA -0.189 4.641 4.740 0.150 0.000 0.249 394 N C -0.761 174.757 175.510 0.013 0.000 1.103 394 N CA 1.857 54.913 53.050 0.009 0.000 0.707 394 N CB -1.382 37.109 38.487 0.006 0.000 1.043 394 N HN 0.955 nan 8.380 nan 0.000 0.553 395 T N -4.083 110.481 114.554 0.018 0.000 2.812 395 T HA 0.380 4.820 4.350 0.150 0.000 0.294 395 T C 1.293 176.006 174.700 0.021 0.000 1.159 395 T CA -0.276 61.837 62.100 0.021 0.000 1.008 395 T CB 1.256 70.142 68.868 0.030 0.000 1.289 395 T HN 0.004 nan 8.240 nan 0.000 0.514 396 N N 0.846 119.559 118.700 0.022 0.000 2.334 396 N HA -0.126 4.703 4.740 0.150 0.000 0.187 396 N C 1.451 176.981 175.510 0.034 0.000 1.016 396 N CA 1.322 54.385 53.050 0.022 0.000 0.879 396 N CB -0.726 37.773 38.487 0.019 0.000 0.965 396 N HN 0.730 nan 8.380 nan 0.000 0.438 397 L N -0.506 120.747 121.223 0.049 0.000 2.554 397 L HA 0.229 4.659 4.340 0.150 0.000 0.226 397 L C 2.478 179.394 176.870 0.076 0.000 1.137 397 L CA 0.367 55.253 54.840 0.077 0.000 0.863 397 L CB -0.270 41.852 42.059 0.104 0.000 0.985 397 L HN 0.168 nan 8.230 nan 0.000 0.451 398 A N 0.604 123.449 122.820 0.043 0.000 1.968 398 A HA 0.235 4.645 4.320 0.150 0.000 0.217 398 A C 1.416 178.989 177.584 -0.018 0.000 1.169 398 A CA 0.926 52.978 52.037 0.025 0.000 0.638 398 A CB -0.196 18.811 19.000 0.011 0.000 0.812 398 A HN 0.309 nan 8.150 nan 0.000 0.446 399 A N -1.113 121.690 122.820 -0.030 0.000 2.304 399 A HA 0.527 4.937 4.320 0.150 0.000 0.301 399 A C 0.493 178.007 177.584 -0.116 0.000 1.132 399 A CA 0.007 51.992 52.037 -0.086 0.000 0.819 399 A CB -0.256 18.712 19.000 -0.053 0.000 1.094 399 A HN 0.621 nan 8.150 nan 0.000 0.492 400 N N -0.349 118.184 118.700 -0.277 0.000 2.741 400 N HA -0.226 4.604 4.740 0.150 0.000 0.250 400 N C -0.666 174.792 175.510 -0.088 0.000 1.115 400 N CA 0.800 53.697 53.050 -0.255 0.000 0.724 400 N CB -1.673 36.799 38.487 -0.025 0.000 1.090 400 N HN 0.861 nan 8.380 nan 0.000 0.558 401 F N -2.717 117.314 119.950 0.135 0.000 3.091 401 F HA -0.283 4.334 4.527 0.151 0.000 0.288 401 F C 1.224 177.178 175.800 0.256 0.000 0.907 401 F CA 0.399 58.516 58.000 0.194 0.000 1.028 401 F CB -2.130 36.972 39.000 0.169 0.000 1.022 401 F HN 0.283 nan 8.300 nan 0.000 0.665 402 N N 0.772 119.623 118.700 0.252 0.000 2.223 402 N HA -0.084 4.746 4.740 0.150 0.000 0.185 402 N C 2.192 177.797 175.510 0.158 0.000 1.016 402 N CA 1.337 54.491 53.050 0.173 0.000 0.863 402 N CB -0.473 38.069 38.487 0.092 0.000 0.983 402 N HN 0.618 nan 8.380 nan 0.000 0.429 403 G N 0.471 109.399 108.800 0.214 0.000 2.448 403 G HA2 -0.232 3.818 3.960 0.150 0.000 0.219 403 G HA3 -0.232 3.818 3.960 0.150 0.000 0.219 403 G C 1.376 176.411 174.900 0.226 0.000 1.127 403 G CA 0.417 45.666 45.100 0.248 0.000 0.766 403 G HN 0.395 nan 8.290 nan 0.000 0.552 404 Q N -0.302 119.647 119.800 0.247 0.000 2.424 404 Q HA 0.050 4.480 4.340 0.150 0.000 0.204 404 Q C 0.611 176.474 176.000 -0.229 0.000 0.933 404 Q CA -0.327 55.538 55.803 0.103 0.000 0.929 404 Q CB 0.177 29.133 28.738 0.362 0.000 1.037 404 Q HN 0.295 nan 8.270 nan 0.000 0.511 405 N N 1.455 120.023 118.700 -0.221 0.000 2.399 405 N HA -0.038 4.792 4.740 0.150 0.000 0.259 405 N C 0.681 175.836 175.510 -0.593 0.000 1.160 405 N CA 0.354 52.990 53.050 -0.690 0.000 0.946 405 N CB 1.165 39.392 38.487 -0.432 0.000 1.156 405 N HN 0.128 nan 8.380 nan 0.000 0.489 406 T N 0.524 114.579 114.554 -0.831 0.000 3.072 406 T HA -0.001 4.438 4.350 0.150 0.000 0.266 406 T C 0.897 175.385 174.700 -0.353 0.000 1.127 406 T CA 0.965 62.610 62.100 -0.759 0.000 1.107 406 T CB -0.011 68.193 68.868 -1.107 0.000 0.910 406 T HN 0.560 nan 8.240 nan 0.000 0.513 407 E N 0.030 120.030 120.200 -0.333 0.000 2.400 407 E HA 0.183 4.622 4.350 0.150 0.000 0.195 407 E C 1.513 178.032 176.600 -0.135 0.000 1.012 407 E CA 0.008 56.291 56.400 -0.196 0.000 0.875 407 E CB 0.226 29.810 29.700 -0.194 0.000 0.859 407 E HN 0.414 nan 8.360 nan 0.000 0.498 408 I N 0.836 121.320 120.570 -0.144 0.000 2.810 408 I HA -0.041 4.219 4.170 0.150 0.000 0.262 408 I C 1.209 177.305 176.117 -0.034 0.000 1.131 408 I CA 0.596 61.852 61.300 -0.073 0.000 1.453 408 I CB -0.432 37.531 38.000 -0.061 0.000 1.161 408 I HN -0.016 nan 8.210 nan 0.000 0.444 409 N N 2.227 120.914 118.700 -0.022 0.000 2.994 409 N HA -0.014 4.816 4.740 0.150 0.000 0.306 409 N C 0.843 176.397 175.510 0.074 0.000 1.348 409 N CA -0.048 53.028 53.050 0.044 0.000 1.109 409 N CB -0.653 37.900 38.487 0.110 0.000 1.415 409 N HN 0.321 nan 8.380 nan 0.000 0.529 410 N N 0.078 118.790 118.700 0.021 0.000 2.381 410 N HA -0.212 4.617 4.740 0.150 0.000 0.182 410 N C 1.714 177.231 175.510 0.012 0.000 1.025 410 N CA 1.279 54.347 53.050 0.030 0.000 0.888 410 N CB -0.413 38.070 38.487 -0.006 0.000 0.965 410 N HN 0.514 nan 8.380 nan 0.000 0.438 411 M N -1.420 118.165 119.600 -0.026 0.000 2.460 411 M HA 0.102 4.671 4.480 0.150 0.000 0.263 411 M C 0.734 176.949 176.300 -0.141 0.000 1.071 411 M CA 1.316 56.581 55.300 -0.057 0.000 1.096 411 M CB -0.092 32.484 32.600 -0.041 0.000 1.408 411 M HN 0.044 nan 8.290 nan 0.000 0.463 412 N N 0.008 118.546 118.700 -0.271 0.000 2.336 412 N HA 0.177 5.007 4.740 0.150 0.000 0.189 412 N C -1.070 173.782 175.510 -1.096 0.000 1.113 412 N CA 0.394 53.050 53.050 -0.657 0.000 0.858 412 N CB 0.427 38.407 38.487 -0.845 0.000 0.970 412 N HN 0.295 nan 8.380 nan 0.000 0.471 413 F N -0.430 119.411 119.950 -0.182 0.000 2.574 413 F HA 0.303 4.920 4.527 0.149 0.000 0.313 413 F C -0.200 175.584 175.800 -0.027 0.000 1.130 413 F CA -0.770 57.112 58.000 -0.196 0.000 0.936 413 F CB 1.901 40.567 39.000 -0.557 0.000 1.219 413 F HN -0.383 nan 8.300 nan 0.000 0.445 414 T N 2.251 116.944 114.554 0.232 0.000 2.840 414 T HA 0.277 4.717 4.350 0.150 0.000 0.287 414 T C -0.648 174.184 174.700 0.219 0.000 0.991 414 T CA -0.939 61.267 62.100 0.178 0.000 0.964 414 T CB 1.547 70.445 68.868 0.049 0.000 0.954 414 T HN 0.486 nan 8.240 nan 0.000 0.438 415 K N 3.592 124.083 120.400 0.151 0.000 2.339 415 K HA 0.315 4.725 4.320 0.150 0.000 0.286 415 K C 0.455 176.929 176.600 -0.210 0.000 1.050 415 K CA -0.334 55.848 56.287 -0.174 0.000 0.956 415 K CB 0.360 32.713 32.500 -0.246 0.000 0.990 415 K HN 0.555 nan 8.250 nan 0.000 0.475 416 L N 3.166 124.192 121.223 -0.327 0.000 2.357 416 L HA 0.184 4.614 4.340 0.150 0.000 0.211 416 L C 0.601 177.328 176.870 -0.238 0.000 1.075 416 L CA 0.347 55.023 54.840 -0.273 0.000 0.830 416 L CB 0.129 41.894 42.059 -0.490 0.000 0.996 416 L HN 0.576 nan 8.230 nan 0.000 0.467 417 K N -0.031 120.139 120.400 -0.383 0.000 2.557 417 K HA 0.261 4.671 4.320 0.150 0.000 0.257 417 K C -1.407 174.832 176.600 -0.601 0.000 0.933 417 K CA -0.617 55.475 56.287 -0.326 0.000 0.820 417 K CB 1.763 34.181 32.500 -0.136 0.000 1.330 417 K HN -0.171 nan 8.250 nan 0.000 0.432 418 N N 3.526 121.973 118.700 -0.421 0.000 2.455 418 N HA 0.233 5.063 4.740 0.150 0.000 0.280 418 N C 0.072 175.411 175.510 -0.285 0.000 1.055 418 N CA -0.114 52.689 53.050 -0.411 0.000 0.961 418 N CB 0.574 38.936 38.487 -0.208 0.000 1.121 418 N HN 0.416 nan 8.380 nan 0.000 0.476 419 F N -0.270 119.620 119.950 -0.101 0.000 2.446 419 F HA 0.106 4.724 4.527 0.152 0.000 0.292 419 F C 1.505 177.192 175.800 -0.188 0.000 1.096 419 F CA -0.006 57.880 58.000 -0.191 0.000 1.438 419 F CB -0.783 38.150 39.000 -0.113 0.000 1.107 419 F HN 0.158 nan 8.300 nan 0.000 0.546 420 T N 0.700 115.351 114.554 0.160 0.000 2.908 420 T HA 0.344 4.783 4.350 0.150 0.000 0.301 420 T C 1.327 176.051 174.700 0.040 0.000 1.019 420 T CA 1.259 63.454 62.100 0.158 0.000 1.152 420 T CB 0.220 69.150 68.868 0.104 0.000 0.966 420 T HN 0.640 nan 8.240 nan 0.000 0.540 421 G N 2.194 111.021 108.800 0.045 0.000 2.234 421 G HA2 -0.224 3.826 3.960 0.150 0.000 0.235 421 G HA3 -0.224 3.826 3.960 0.150 0.000 0.235 421 G C 0.769 175.643 174.900 -0.044 0.000 0.997 421 G CA 0.144 45.240 45.100 -0.005 0.000 0.623 421 G HN 0.648 nan 8.290 nan 0.000 0.514 422 L N 0.113 121.255 121.223 -0.135 0.000 2.554 422 L HA 0.424 4.854 4.340 0.150 0.000 0.225 422 L C 1.452 178.182 176.870 -0.232 0.000 1.104 422 L CA -0.301 54.417 54.840 -0.204 0.000 0.866 422 L CB -0.171 41.730 42.059 -0.263 0.000 1.047 422 L HN 0.151 nan 8.230 nan 0.000 0.468 423 F N 0.000 119.923 119.950 -0.046 0.000 2.286 423 F HA 0.000 4.617 4.527 0.150 0.000 0.279 423 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 423 F CB 0.000 38.905 39.000 -0.158 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574