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 2ox0_1_B DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.694 174.700 -0.010 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 7 T CB 0.000 68.871 68.868 0.005 0.000 0.612 8 L N 2.780 123.994 121.223 -0.016 0.000 2.305 8 L HA 0.461 4.802 4.340 0.001 0.000 0.281 8 L C 0.675 177.508 176.870 -0.063 0.000 1.085 8 L CA -0.628 54.195 54.840 -0.029 0.000 0.813 8 L CB 1.030 43.078 42.059 -0.017 0.000 1.157 8 L HN 0.444 nan 8.230 nan 0.000 0.436 9 N N 2.726 121.392 118.700 -0.056 0.000 2.705 9 N HA -0.138 4.602 4.740 0.001 0.000 0.255 9 N C -1.707 173.765 175.510 -0.063 0.000 1.008 9 N CA 0.296 53.305 53.050 -0.068 0.000 0.742 9 N CB -0.220 38.206 38.487 -0.101 0.000 0.906 9 N HN 0.397 nan 8.380 nan 0.000 0.541 10 P HA -0.061 nan 4.420 nan 0.000 0.230 10 P C 0.999 178.291 177.300 -0.013 0.000 1.158 10 P CA 1.184 64.270 63.100 -0.024 0.000 0.769 10 P CB -0.175 31.517 31.700 -0.012 0.000 0.807 11 S N -0.633 115.055 115.700 -0.019 0.000 2.562 11 S HA 0.306 4.776 4.470 0.001 0.000 0.221 11 S C 1.382 175.976 174.600 -0.010 0.000 0.975 11 S CA 0.382 58.574 58.200 -0.013 0.000 0.918 11 S CB -1.004 62.184 63.200 -0.019 0.000 0.772 11 S HN 0.214 nan 8.310 nan 0.000 0.531 12 A N 0.847 123.651 122.820 -0.026 0.000 2.799 12 A HA -0.179 4.141 4.320 0.001 0.000 0.287 12 A C 0.439 178.014 177.584 -0.014 0.000 1.484 12 A CA 0.760 52.781 52.037 -0.028 0.000 0.813 12 A CB -1.828 17.184 19.000 0.021 0.000 1.009 12 A HN 0.502 nan 8.150 nan 0.000 0.545 13 R N -0.717 119.768 120.500 -0.026 0.000 2.500 13 R HA 0.558 4.898 4.340 0.001 0.000 0.275 13 R C 0.455 176.743 176.300 -0.020 0.000 1.051 13 R CA -0.777 55.312 56.100 -0.019 0.000 1.088 13 R CB 0.426 30.709 30.300 -0.029 0.000 1.063 13 R HN 0.511 nan 8.270 nan 0.000 0.511 14 I N 3.374 123.943 120.570 -0.002 0.000 2.668 14 I HA -0.038 4.132 4.170 0.001 0.000 0.285 14 I C 0.776 176.871 176.117 -0.036 0.000 1.168 14 I CA 0.824 62.126 61.300 0.003 0.000 1.424 14 I CB 0.260 38.267 38.000 0.011 0.000 1.377 14 I HN 0.231 nan 8.210 nan 0.000 0.560 15 M N 5.350 124.931 119.600 -0.032 0.000 2.478 15 M HA 0.414 4.894 4.480 0.001 0.000 0.327 15 M C -0.321 175.850 176.300 -0.215 0.000 1.187 15 M CA -0.381 54.815 55.300 -0.174 0.000 1.022 15 M CB 1.904 34.368 32.600 -0.226 0.000 1.629 15 M HN 0.447 nan 8.290 nan 0.000 0.461 16 T N 1.951 116.259 114.554 -0.409 0.000 2.841 16 T HA 0.704 5.054 4.350 0.001 0.000 0.283 16 T C -1.158 173.218 174.700 -0.539 0.000 1.000 16 T CA -0.441 61.472 62.100 -0.311 0.000 0.977 16 T CB 0.793 69.567 68.868 -0.157 0.000 0.979 16 T HN 0.292 nan 8.240 nan 0.000 0.446 17 F N 1.334 121.244 119.950 -0.067 0.000 2.563 17 F HA 0.541 5.068 4.527 0.001 0.000 0.316 17 F C -0.698 175.000 175.800 -0.169 0.000 1.076 17 F CA -1.086 56.965 58.000 0.085 0.000 0.921 17 F CB 1.703 40.861 39.000 0.264 0.000 1.209 17 F HN 0.515 nan 8.300 nan 0.000 0.462 18 Y N 2.448 122.903 120.300 0.258 0.000 2.748 18 Y HA 0.320 4.871 4.550 0.001 0.000 0.359 18 Y C -2.293 173.620 175.900 0.021 0.000 1.030 18 Y CA -2.598 55.543 58.100 0.069 0.000 1.169 18 Y CB -0.001 38.472 38.460 0.022 0.000 1.127 18 Y HN 0.246 nan 8.280 nan 0.000 0.644 19 P HA 0.037 nan 4.420 nan 0.000 0.268 19 P C 0.329 177.525 177.300 -0.174 0.000 1.205 19 P CA 0.046 63.023 63.100 -0.204 0.000 0.771 19 P CB 1.188 32.460 31.700 -0.715 0.000 0.858 20 T N -0.470 114.028 114.554 -0.094 0.000 2.766 20 T HA 0.110 4.461 4.350 0.001 0.000 0.295 20 T C 1.344 175.993 174.700 -0.085 0.000 1.024 20 T CA -0.565 61.491 62.100 -0.074 0.000 1.018 20 T CB 0.364 69.218 68.868 -0.024 0.000 1.002 20 T HN 0.226 nan 8.240 nan 0.000 0.532 21 M N 0.571 120.142 119.600 -0.048 0.000 2.082 21 M HA -0.068 4.413 4.480 0.001 0.000 0.258 21 M C 2.137 178.474 176.300 0.062 0.000 1.069 21 M CA 1.866 57.174 55.300 0.014 0.000 1.102 21 M CB -1.199 31.427 32.600 0.044 0.000 1.336 21 M HN 0.887 nan 8.290 nan 0.000 0.404 22 E N 0.106 120.329 120.200 0.039 0.000 2.077 22 E HA -0.195 4.155 4.350 0.001 0.000 0.193 22 E C 1.875 178.503 176.600 0.047 0.000 0.989 22 E CA 1.937 58.364 56.400 0.046 0.000 0.800 22 E CB -0.243 29.478 29.700 0.035 0.000 0.746 22 E HN 0.697 nan 8.360 nan 0.000 0.452 23 E N -1.208 119.006 120.200 0.023 0.000 2.106 23 E HA -0.134 4.216 4.350 0.001 0.000 0.192 23 E C 1.659 178.248 176.600 -0.017 0.000 0.984 23 E CA 0.671 57.084 56.400 0.023 0.000 0.806 23 E CB -0.222 29.476 29.700 -0.004 0.000 0.750 23 E HN 0.273 nan 8.360 nan 0.000 0.458 24 F N 1.626 121.409 119.950 -0.278 0.000 2.365 24 F HA -0.060 4.467 4.527 0.001 0.000 0.300 24 F C 2.010 177.788 175.800 -0.037 0.000 1.090 24 F CA 1.036 58.816 58.000 -0.367 0.000 1.408 24 F CB 0.121 38.785 39.000 -0.561 0.000 1.060 24 F HN -0.171 nan 8.300 nan 0.000 0.534 25 R N -0.352 120.174 120.500 0.042 0.000 2.096 25 R HA -0.138 4.203 4.340 0.001 0.000 0.235 25 R C 0.549 176.855 176.300 0.010 0.000 1.127 25 R CA 1.020 57.142 56.100 0.037 0.000 0.968 25 R CB -0.510 29.832 30.300 0.070 0.000 0.861 25 R HN 0.072 nan 8.270 nan 0.000 0.440 26 N N 0.671 119.386 118.700 0.026 0.000 2.462 26 N HA -0.037 4.703 4.740 0.001 0.000 0.242 26 N C 0.139 175.626 175.510 -0.037 0.000 1.010 26 N CA -0.083 52.968 53.050 0.003 0.000 0.939 26 N CB 0.659 39.162 38.487 0.027 0.000 1.127 26 N HN -0.051 nan 8.380 nan 0.000 0.509 27 F N 3.738 123.482 119.950 -0.343 0.000 2.031 27 F HA -0.189 4.339 4.527 0.001 0.000 0.295 27 F C 2.403 177.901 175.800 -0.502 0.000 1.133 27 F CA 2.153 59.733 58.000 -0.700 0.000 1.188 27 F CB -0.536 37.819 39.000 -1.075 0.000 0.974 27 F HN 0.570 nan 8.300 nan 0.000 0.473 28 S N 0.392 115.825 115.700 -0.443 0.000 2.399 28 S HA -0.263 4.208 4.470 0.001 0.000 0.231 28 S C 2.233 176.648 174.600 -0.309 0.000 1.022 28 S CA 1.221 59.147 58.200 -0.458 0.000 0.983 28 S CB -0.883 62.203 63.200 -0.190 0.000 0.803 28 S HN 0.562 nan 8.310 nan 0.000 0.480 29 R N -0.489 119.924 120.500 -0.144 0.000 2.092 29 R HA -0.081 4.260 4.340 0.001 0.000 0.231 29 R C 2.201 178.533 176.300 0.055 0.000 1.119 29 R CA 1.297 57.413 56.100 0.028 0.000 0.970 29 R CB -0.481 29.882 30.300 0.104 0.000 0.864 29 R HN 0.520 nan 8.270 nan 0.000 0.440 30 Y N 0.629 120.827 120.300 -0.170 0.000 2.242 30 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 30 Y C 1.891 177.650 175.900 -0.235 0.000 1.137 30 Y CA 1.097 59.118 58.100 -0.132 0.000 1.181 30 Y CB 0.097 38.561 38.460 0.007 0.000 0.989 30 Y HN 0.040 nan 8.280 nan 0.000 0.527 31 I N -0.214 120.096 120.570 -0.432 0.000 2.226 31 I HA -0.281 3.889 4.170 0.001 0.000 0.245 31 I C 2.599 178.563 176.117 -0.256 0.000 1.100 31 I CA 1.464 62.509 61.300 -0.425 0.000 1.374 31 I CB -1.906 35.713 38.000 -0.635 0.000 1.057 31 I HN 0.258 nan 8.210 nan 0.000 0.413 32 A N 0.291 123.002 122.820 -0.182 0.000 1.908 32 A HA -0.291 4.030 4.320 0.001 0.000 0.218 32 A C 2.385 179.907 177.584 -0.103 0.000 1.181 32 A CA 1.728 53.742 52.037 -0.038 0.000 0.627 32 A CB -1.163 17.910 19.000 0.122 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.445 33 Y N 1.478 121.495 120.300 -0.470 0.000 2.145 33 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 33 Y C 2.075 177.521 175.900 -0.757 0.000 1.145 33 Y CA 1.844 59.344 58.100 -1.000 0.000 1.148 33 Y CB -0.379 37.238 38.460 -1.405 0.000 0.981 33 Y HN 0.430 nan 8.280 nan 0.000 0.507 34 I N -1.663 118.280 120.570 -1.046 0.000 2.394 34 I HA -0.164 4.007 4.170 0.001 0.000 0.251 34 I C 1.752 177.556 176.117 -0.522 0.000 1.136 34 I CA 1.793 62.403 61.300 -1.149 0.000 1.425 34 I CB -0.589 36.672 38.000 -1.232 0.000 1.079 34 I HN 0.235 nan 8.210 nan 0.000 0.425 35 E N 1.850 121.877 120.200 -0.288 0.000 2.150 35 E HA -0.158 4.192 4.350 0.001 0.000 0.193 35 E C 2.434 178.983 176.600 -0.084 0.000 0.985 35 E CA 1.543 57.888 56.400 -0.091 0.000 0.814 35 E CB -0.087 29.500 29.700 -0.188 0.000 0.752 35 E HN 0.749 nan 8.360 nan 0.000 0.466 36 S N 0.921 116.499 115.700 -0.204 0.000 2.419 36 S HA -0.151 4.320 4.470 0.001 0.000 0.233 36 S C 1.788 176.292 174.600 -0.159 0.000 1.016 36 S CA 0.798 58.922 58.200 -0.127 0.000 0.974 36 S CB -0.026 63.132 63.200 -0.071 0.000 0.786 36 S HN 0.145 nan 8.310 nan 0.000 0.492 37 Q N 0.507 120.127 119.800 -0.299 0.000 2.403 37 Q HA 0.225 4.565 4.340 0.001 0.000 0.203 37 Q C 1.395 177.365 176.000 -0.050 0.000 0.932 37 Q CA 0.619 56.319 55.803 -0.171 0.000 0.945 37 Q CB 0.209 28.838 28.738 -0.182 0.000 1.045 37 Q HN 0.846 nan 8.270 nan 0.000 0.511 38 G N 0.474 109.253 108.800 -0.035 0.000 2.143 38 G HA2 -0.358 3.603 3.960 0.001 0.000 0.249 38 G HA3 -0.358 3.603 3.960 0.001 0.000 0.249 38 G C 0.994 175.743 174.900 -0.252 0.000 0.981 38 G CA 0.546 45.566 45.100 -0.133 0.000 0.665 38 G HN 0.463 nan 8.290 nan 0.000 0.528 39 A N 0.833 123.599 122.820 -0.090 0.000 1.940 39 A HA -0.070 4.250 4.320 0.001 0.000 0.219 39 A C 2.079 179.327 177.584 -0.560 0.000 1.176 39 A CA 2.263 54.239 52.037 -0.101 0.000 0.631 39 A CB -0.802 18.300 19.000 0.171 0.000 0.814 39 A HN 1.299 nan 8.150 nan 0.000 0.446 40 H N -0.396 118.094 119.070 -0.965 0.000 2.489 40 H HA -0.083 4.473 4.556 0.001 0.000 0.295 40 H C 1.790 176.753 175.328 -0.608 0.000 1.082 40 H CA 1.432 56.609 56.048 -1.451 0.000 1.295 40 H CB -0.536 28.702 29.762 -0.873 0.000 1.380 40 H HN 0.547 nan 8.280 nan 0.000 0.548 41 R N 0.715 120.752 120.500 -0.770 0.000 2.115 41 R HA 0.053 4.393 4.340 0.001 0.000 0.230 41 R C 2.614 178.804 176.300 -0.183 0.000 1.111 41 R CA 1.035 56.887 56.100 -0.413 0.000 0.976 41 R CB -0.147 29.926 30.300 -0.377 0.000 0.870 41 R HN 0.417 nan 8.270 nan 0.000 0.445 42 A N 0.084 122.807 122.820 -0.163 0.000 2.015 42 A HA 0.063 4.384 4.320 0.001 0.000 0.219 42 A C 1.794 179.416 177.584 0.064 0.000 1.163 42 A CA 1.377 53.403 52.037 -0.018 0.000 0.646 42 A CB -0.351 18.651 19.000 0.003 0.000 0.806 42 A HN 0.480 nan 8.150 nan 0.000 0.448 43 G N -2.741 106.081 108.800 0.037 0.000 2.225 43 G HA2 -0.122 3.838 3.960 0.001 0.000 0.254 43 G HA3 -0.122 3.838 3.960 0.001 0.000 0.254 43 G C -0.034 175.082 174.900 0.361 0.000 0.988 43 G CA 0.559 45.776 45.100 0.195 0.000 0.625 43 G HN 1.408 nan 8.290 nan 0.000 0.527 44 L N -0.214 121.203 121.223 0.324 0.000 2.513 44 L HA 0.869 5.209 4.340 0.001 0.000 0.261 44 L C -0.621 176.399 176.870 0.250 0.000 0.945 44 L CA 0.077 55.047 54.840 0.216 0.000 0.848 44 L CB 1.810 43.902 42.059 0.055 0.000 1.334 44 L HN 1.346 nan 8.230 nan 0.000 0.407 45 A N 3.788 126.754 122.820 0.243 0.000 2.539 45 A HA 0.750 5.071 4.320 0.001 0.000 0.296 45 A C -1.604 176.036 177.584 0.093 0.000 1.073 45 A CA -0.732 51.456 52.037 0.251 0.000 0.700 45 A CB 1.766 21.086 19.000 0.534 0.000 1.296 45 A HN 0.659 nan 8.150 nan 0.000 0.405 46 K N 1.145 121.594 120.400 0.081 0.000 2.159 46 K HA 0.674 4.994 4.320 0.001 0.000 0.266 46 K C -1.586 175.099 176.600 0.140 0.000 0.975 46 K CA -0.381 55.919 56.287 0.021 0.000 0.865 46 K CB 1.482 33.926 32.500 -0.093 0.000 1.087 46 K HN 0.440 nan 8.250 nan 0.000 0.446 47 V N 4.493 124.495 119.914 0.146 0.000 2.407 47 V HA 0.241 4.361 4.120 0.001 0.000 0.291 47 V C -0.609 175.470 176.094 -0.025 0.000 1.018 47 V CA -1.003 61.360 62.300 0.105 0.000 0.842 47 V CB 1.660 33.575 31.823 0.153 0.000 0.996 47 V HN 0.529 nan 8.190 nan 0.000 0.426 48 V N 8.259 128.013 119.914 -0.266 0.000 2.385 48 V HA 0.349 4.470 4.120 0.001 0.000 0.269 48 V C -1.786 174.115 176.094 -0.323 0.000 1.043 48 V CA -1.466 60.662 62.300 -0.287 0.000 0.906 48 V CB 1.434 32.950 31.823 -0.513 0.000 0.995 48 V HN 0.711 nan 8.190 nan 0.000 0.467 49 P HA 0.326 nan 4.420 nan 0.000 0.276 49 P C -2.686 174.319 177.300 -0.491 0.000 1.252 49 P CA -1.888 60.735 63.100 -0.795 0.000 0.802 49 P CB 0.058 31.273 31.700 -0.808 0.000 1.035 50 P HA 0.024 nan 4.420 nan 0.000 0.267 50 P C 0.984 178.243 177.300 -0.068 0.000 1.200 50 P CA 0.233 63.179 63.100 -0.256 0.000 0.772 50 P CB 0.110 31.656 31.700 -0.256 0.000 0.855 51 K N 2.509 122.902 120.400 -0.011 0.000 2.152 51 K HA -0.202 4.118 4.320 0.001 0.000 0.206 51 K C 1.733 178.365 176.600 0.054 0.000 1.048 51 K CA 2.136 58.443 56.287 0.032 0.000 0.933 51 K CB -1.355 31.159 32.500 0.024 0.000 0.721 51 K HN 0.613 nan 8.250 nan 0.000 0.447 52 E N -1.254 118.978 120.200 0.053 0.000 2.150 52 E HA -0.033 4.318 4.350 0.001 0.000 0.193 52 E C 0.677 177.347 176.600 0.116 0.000 0.985 52 E CA 0.568 57.010 56.400 0.069 0.000 0.814 52 E CB -0.275 29.464 29.700 0.065 0.000 0.752 52 E HN 0.739 nan 8.360 nan 0.000 0.466 53 W N 2.847 124.109 121.300 -0.064 0.000 2.287 53 W HA 0.167 4.828 4.660 0.001 0.000 0.313 53 W C -0.188 176.328 176.519 -0.004 0.000 1.267 53 W CA -0.489 56.838 57.345 -0.031 0.000 1.201 53 W CB 0.544 29.934 29.460 -0.116 0.000 1.196 53 W HN -0.214 nan 8.180 nan 0.000 0.536 54 K N 6.974 126.959 120.400 -0.692 0.000 2.501 54 K HA 0.419 4.740 4.320 0.001 0.000 0.252 54 K C -2.443 173.493 176.600 -1.106 0.000 0.934 54 K CA -1.525 54.282 56.287 -0.801 0.000 0.797 54 K CB 2.639 34.958 32.500 -0.301 0.000 1.270 54 K HN 0.194 nan 8.250 nan 0.000 0.431 55 P HA -0.028 nan 4.420 nan 0.000 0.231 55 P C -0.524 176.461 177.300 -0.526 0.000 1.168 55 P CA 0.470 63.011 63.100 -0.932 0.000 0.779 55 P CB 0.487 31.431 31.700 -1.258 0.000 0.844 56 R N -1.358 118.892 120.500 -0.418 0.000 2.594 56 R HA 0.526 4.866 4.340 0.001 0.000 0.265 56 R C 0.494 176.592 176.300 -0.337 0.000 1.070 56 R CA -0.197 55.670 56.100 -0.387 0.000 0.909 56 R CB 1.317 31.263 30.300 -0.590 0.000 1.243 56 R HN -0.212 nan 8.270 nan 0.000 0.455 57 A N 1.728 124.406 122.820 -0.235 0.000 1.898 57 A HA 0.019 4.339 4.320 0.001 0.000 0.216 57 A C 0.628 178.103 177.584 -0.181 0.000 1.181 57 A CA 1.651 53.594 52.037 -0.157 0.000 0.620 57 A CB -0.001 18.945 19.000 -0.090 0.000 0.819 57 A HN 0.486 nan 8.150 nan 0.000 0.442 58 S N -3.186 112.345 115.700 -0.281 0.000 2.533 58 S HA 0.562 5.032 4.470 0.001 0.000 0.271 58 S C -0.996 173.395 174.600 -0.349 0.000 1.143 58 S CA -0.572 57.500 58.200 -0.213 0.000 0.891 58 S CB 0.666 63.806 63.200 -0.099 0.000 1.105 58 S HN 0.244 nan 8.310 nan 0.000 0.468 59 Y N 1.665 121.929 120.300 -0.060 0.000 2.658 59 Y HA 0.312 4.862 4.550 0.001 0.000 0.276 59 Y C 0.815 176.644 175.900 -0.119 0.000 1.167 59 Y CA -0.487 57.556 58.100 -0.094 0.000 1.230 59 Y CB 0.410 38.745 38.460 -0.208 0.000 1.144 59 Y HN 0.556 nan 8.280 nan 0.000 0.529 60 D N -0.100 120.308 120.400 0.014 0.000 2.339 60 D HA -0.050 4.591 4.640 0.001 0.000 0.217 60 D C 0.590 176.894 176.300 0.007 0.000 1.050 60 D CA 0.627 54.628 54.000 0.002 0.000 0.856 60 D CB 0.118 40.915 40.800 -0.006 0.000 0.922 60 D HN 0.522 nan 8.370 nan 0.000 0.518 61 D N 0.111 120.517 120.400 0.012 0.000 2.571 61 D HA 0.024 4.665 4.640 0.001 0.000 0.239 61 D C 1.161 177.480 176.300 0.032 0.000 1.267 61 D CA -0.260 53.746 54.000 0.011 0.000 0.823 61 D CB -0.721 40.074 40.800 -0.009 0.000 1.056 61 D HN 0.340 nan 8.370 nan 0.000 0.494 62 I N -3.941 116.668 120.570 0.065 0.000 4.009 62 I HA 0.369 4.539 4.170 0.001 0.000 0.331 62 I C 0.186 176.346 176.117 0.071 0.000 1.462 62 I CA -0.350 61.007 61.300 0.094 0.000 1.117 62 I CB 0.535 38.651 38.000 0.193 0.000 1.091 62 I HN -0.394 nan 8.210 nan 0.000 0.410 63 D N 2.022 122.450 120.400 0.046 0.000 2.263 63 D HA -0.138 4.502 4.640 0.001 0.000 0.208 63 D C 1.364 177.663 176.300 -0.003 0.000 0.971 63 D CA 1.156 55.170 54.000 0.024 0.000 0.867 63 D CB -0.013 40.796 40.800 0.015 0.000 0.929 63 D HN 0.427 nan 8.370 nan 0.000 0.492 64 D N -0.147 120.253 120.400 -0.000 0.000 2.349 64 D HA -0.010 4.631 4.640 0.001 0.000 0.215 64 D C 0.706 176.994 176.300 -0.021 0.000 1.016 64 D CA -0.182 53.811 54.000 -0.010 0.000 0.870 64 D CB 0.141 40.939 40.800 -0.003 0.000 0.917 64 D HN 0.160 nan 8.370 nan 0.000 0.524 65 L N 1.742 122.952 121.223 -0.022 0.000 2.540 65 L HA -0.028 4.313 4.340 0.001 0.000 0.276 65 L C -0.329 176.487 176.870 -0.091 0.000 1.212 65 L CA 0.198 55.017 54.840 -0.036 0.000 0.893 65 L CB 0.751 42.806 42.059 -0.006 0.000 1.138 65 L HN -0.301 nan 8.230 nan 0.000 0.491 66 V N 7.203 127.075 119.914 -0.070 0.000 2.465 66 V HA 0.274 4.394 4.120 0.001 0.000 0.279 66 V C 0.431 176.458 176.094 -0.112 0.000 1.045 66 V CA -0.377 61.873 62.300 -0.082 0.000 0.938 66 V CB 1.237 33.031 31.823 -0.050 0.000 0.986 66 V HN 0.572 nan 8.190 nan 0.000 0.467 67 I N 8.096 128.579 120.570 -0.145 0.000 2.282 67 I HA 0.250 4.420 4.170 0.001 0.000 0.290 67 I C -1.326 174.732 176.117 -0.099 0.000 1.090 67 I CA -1.549 59.660 61.300 -0.152 0.000 1.231 67 I CB 1.498 39.365 38.000 -0.220 0.000 1.434 67 I HN 0.505 nan 8.210 nan 0.000 0.487 68 P HA -0.039 nan 4.420 nan 0.000 0.222 68 P C 0.409 177.674 177.300 -0.059 0.000 1.153 68 P CA 0.695 63.755 63.100 -0.067 0.000 0.798 68 P CB 0.479 32.139 31.700 -0.067 0.000 0.796 69 A N -0.230 122.543 122.820 -0.078 0.000 3.370 69 A HA 0.522 4.842 4.320 0.001 0.000 0.295 69 A C -2.773 174.779 177.584 -0.053 0.000 1.030 69 A CA -1.287 50.715 52.037 -0.058 0.000 0.883 69 A CB 0.084 19.044 19.000 -0.068 0.000 1.191 69 A HN -0.018 nan 8.150 nan 0.000 0.507 70 P HA 0.429 nan 4.420 nan 0.000 0.272 70 P C -0.337 176.994 177.300 0.053 0.000 1.223 70 P CA 0.061 63.175 63.100 0.023 0.000 0.784 70 P CB 0.641 32.396 31.700 0.092 0.000 0.923 71 I N -1.763 118.863 120.570 0.094 0.000 2.436 71 I HA 0.504 4.675 4.170 0.001 0.000 0.289 71 I C -0.296 175.905 176.117 0.141 0.000 1.010 71 I CA -1.230 60.133 61.300 0.105 0.000 1.098 71 I CB 1.935 39.993 38.000 0.098 0.000 1.266 71 I HN 0.178 nan 8.210 nan 0.000 0.434 72 Q N 4.911 124.775 119.800 0.106 0.000 2.279 72 Q HA 0.290 4.630 4.340 0.001 0.000 0.256 72 Q C -0.902 175.160 176.000 0.103 0.000 0.937 72 Q CA -0.384 55.477 55.803 0.096 0.000 0.933 72 Q CB 1.124 29.906 28.738 0.074 0.000 1.189 72 Q HN 0.668 nan 8.270 nan 0.000 0.417 73 Q N 4.534 124.389 119.800 0.092 0.000 2.456 73 Q HA 0.286 4.627 4.340 0.001 0.000 0.234 73 Q C -0.880 175.156 176.000 0.059 0.000 1.061 73 Q CA -0.225 55.626 55.803 0.081 0.000 0.896 73 Q CB 0.669 29.438 28.738 0.053 0.000 1.233 73 Q HN 0.556 nan 8.270 nan 0.000 0.506 74 L N 2.626 123.911 121.223 0.103 0.000 2.319 74 L HA 0.415 4.755 4.340 0.001 0.000 0.280 74 L C -0.260 176.697 176.870 0.146 0.000 1.099 74 L CA -0.658 54.244 54.840 0.104 0.000 0.828 74 L CB 0.729 42.853 42.059 0.108 0.000 1.150 74 L HN 0.223 nan 8.230 nan 0.000 0.442 75 V N 2.018 121.976 119.914 0.073 0.000 2.588 75 V HA 0.460 4.581 4.120 0.001 0.000 0.304 75 V C -0.057 176.110 176.094 0.121 0.000 1.042 75 V CA -0.471 61.875 62.300 0.076 0.000 0.877 75 V CB 2.035 33.785 31.823 -0.122 0.000 0.996 75 V HN 0.795 nan 8.190 nan 0.000 0.425 76 T N 2.807 117.510 114.554 0.249 0.000 2.841 76 T HA 0.883 5.234 4.350 0.001 0.000 0.283 76 T C -0.129 174.766 174.700 0.325 0.000 1.000 76 T CA 0.511 62.759 62.100 0.247 0.000 0.977 76 T CB 1.357 70.365 68.868 0.234 0.000 0.979 76 T HN 1.524 nan 8.240 nan 0.000 0.446 77 G N 2.783 111.740 108.800 0.261 0.000 2.356 77 G HA2 0.488 4.449 3.960 0.001 0.000 0.288 77 G HA3 0.488 4.449 3.960 0.001 0.000 0.288 77 G C -2.005 172.855 174.900 -0.066 0.000 1.302 77 G CA -0.231 44.901 45.100 0.053 0.000 0.887 77 G HN 1.014 nan 8.290 nan 0.000 0.521 78 Q N -2.094 117.450 119.800 -0.427 0.000 2.633 78 Q HA 0.628 4.968 4.340 0.001 0.000 0.289 78 Q C -0.200 175.529 176.000 -0.451 0.000 0.940 78 Q CA -0.288 55.342 55.803 -0.290 0.000 0.785 78 Q CB 1.100 29.759 28.738 -0.132 0.000 1.467 78 Q HN 1.791 nan 8.270 nan 0.000 0.401 79 S N -0.119 115.425 115.700 -0.260 0.000 3.614 79 S HA -0.159 4.312 4.470 0.001 0.000 0.360 79 S C 0.955 175.350 174.600 -0.342 0.000 1.023 79 S CA 1.594 59.651 58.200 -0.239 0.000 1.114 79 S CB -1.878 61.188 63.200 -0.223 0.000 0.907 79 S HN 1.892 nan 8.310 nan 0.000 0.470 80 G N -0.827 107.761 108.800 -0.352 0.000 2.184 80 G HA2 -0.293 3.667 3.960 0.001 0.000 0.264 80 G HA3 -0.293 3.667 3.960 0.001 0.000 0.264 80 G C -0.124 174.499 174.900 -0.461 0.000 0.975 80 G CA 0.407 45.336 45.100 -0.286 0.000 0.642 80 G HN 0.788 nan 8.290 nan 0.000 0.536 81 L N -0.289 120.402 121.223 -0.887 0.000 2.349 81 L HA 0.820 5.161 4.340 0.001 0.000 0.278 81 L C -0.472 175.950 176.870 -0.746 0.000 0.996 81 L CA -0.988 53.487 54.840 -0.607 0.000 0.825 81 L CB 1.333 43.018 42.059 -0.624 0.000 1.243 81 L HN 0.032 nan 8.230 nan 0.000 0.412 82 F N -0.089 119.994 119.950 0.222 0.000 2.626 82 F HA 0.588 5.116 4.527 0.001 0.000 0.311 82 F C 0.032 175.939 175.800 0.178 0.000 1.088 82 F CA -0.729 57.380 58.000 0.181 0.000 0.949 82 F CB 2.544 41.612 39.000 0.115 0.000 1.322 82 F HN 0.154 nan 8.300 nan 0.000 0.461 83 T N 1.201 115.943 114.554 0.312 0.000 2.812 83 T HA 0.341 4.692 4.350 0.001 0.000 0.282 83 T C -1.139 173.589 174.700 0.047 0.000 0.990 83 T CA -0.695 61.454 62.100 0.082 0.000 0.960 83 T CB 1.607 70.483 68.868 0.013 0.000 0.948 83 T HN 0.571 nan 8.240 nan 0.000 0.438 84 Q N 2.584 122.341 119.800 -0.072 0.000 2.307 84 Q HA 0.434 4.774 4.340 0.001 0.000 0.262 84 Q C -1.629 174.275 176.000 -0.160 0.000 0.961 84 Q CA -0.702 55.087 55.803 -0.024 0.000 0.882 84 Q CB 0.772 29.515 28.738 0.008 0.000 1.264 84 Q HN 0.648 nan 8.270 nan 0.000 0.446 85 Y N 2.733 123.066 120.300 0.056 0.000 2.342 85 Y HA 0.340 4.890 4.550 0.001 0.000 0.338 85 Y C -0.192 175.740 175.900 0.053 0.000 0.965 85 Y CA -0.909 57.223 58.100 0.054 0.000 1.159 85 Y CB 1.258 39.747 38.460 0.048 0.000 1.157 85 Y HN 0.531 nan 8.280 nan 0.000 0.486 86 N N 4.885 123.682 118.700 0.161 0.000 2.439 86 N HA 0.275 5.015 4.740 0.001 0.000 0.249 86 N C -1.082 174.498 175.510 0.116 0.000 1.003 86 N CA -0.239 52.888 53.050 0.128 0.000 0.942 86 N CB 1.402 39.951 38.487 0.104 0.000 1.115 86 N HN 0.424 nan 8.380 nan 0.000 0.505 87 I N 1.771 122.406 120.570 0.107 0.000 2.328 87 I HA 0.168 4.339 4.170 0.001 0.000 0.287 87 I C 0.840 176.996 176.117 0.065 0.000 1.012 87 I CA -0.639 60.711 61.300 0.083 0.000 1.195 87 I CB 0.869 38.914 38.000 0.076 0.000 1.350 87 I HN 0.345 nan 8.210 nan 0.000 0.464 88 Q N 5.934 125.764 119.800 0.050 0.000 2.274 88 Q HA 0.074 4.415 4.340 0.001 0.000 0.280 88 Q C -0.567 175.453 176.000 0.033 0.000 1.047 88 Q CA 0.148 55.971 55.803 0.035 0.000 0.907 88 Q CB 0.756 29.506 28.738 0.021 0.000 1.171 88 Q HN 0.340 nan 8.270 nan 0.000 0.381 89 K N 2.673 123.093 120.400 0.034 0.000 2.288 89 K HA 0.312 4.633 4.320 0.001 0.000 0.234 89 K C -0.538 176.074 176.600 0.021 0.000 1.037 89 K CA -0.728 55.578 56.287 0.031 0.000 0.914 89 K CB 0.603 33.128 32.500 0.042 0.000 1.197 89 K HN 0.668 nan 8.250 nan 0.000 0.471 90 K N -0.123 120.288 120.400 0.018 0.000 2.319 90 K HA 0.415 4.735 4.320 0.001 0.000 0.265 90 K C 0.063 176.667 176.600 0.008 0.000 1.000 90 K CA -0.373 55.920 56.287 0.010 0.000 0.943 90 K CB 0.529 33.035 32.500 0.010 0.000 0.950 90 K HN 0.499 nan 8.250 nan 0.000 0.485 91 A N 3.420 126.238 122.820 -0.003 0.000 2.547 91 A HA 0.274 4.594 4.320 0.001 0.000 0.233 91 A C 0.207 177.788 177.584 -0.005 0.000 1.067 91 A CA 0.238 52.267 52.037 -0.013 0.000 0.763 91 A CB -0.329 18.658 19.000 -0.021 0.000 1.007 91 A HN 0.902 nan 8.150 nan 0.000 0.506 92 M N 0.384 119.977 119.600 -0.012 0.000 2.603 92 M HA 0.593 5.073 4.480 0.001 0.000 0.275 92 M C -0.277 176.005 176.300 -0.031 0.000 1.226 92 M CA -0.378 54.921 55.300 -0.001 0.000 0.870 92 M CB 1.625 34.250 32.600 0.042 0.000 1.716 92 M HN 0.742 nan 8.290 nan 0.000 0.482 93 T N -0.734 113.803 114.554 -0.028 0.000 2.849 93 T HA 0.405 4.755 4.350 0.001 0.000 0.284 93 T C 1.036 175.693 174.700 -0.072 0.000 1.004 93 T CA -0.683 61.381 62.100 -0.060 0.000 1.021 93 T CB 1.251 70.096 68.868 -0.037 0.000 1.013 93 T HN 0.534 nan 8.240 nan 0.000 0.527 94 V N 1.228 121.051 119.914 -0.152 0.000 2.332 94 V HA -0.157 3.963 4.120 0.001 0.000 0.248 94 V C 3.023 179.126 176.094 0.015 0.000 1.055 94 V CA 2.181 64.391 62.300 -0.150 0.000 1.038 94 V CB -1.008 30.688 31.823 -0.212 0.000 0.651 94 V HN 0.920 nan 8.190 nan 0.000 0.450 95 R N -0.002 120.493 120.500 -0.008 0.000 2.080 95 R HA -0.227 4.114 4.340 0.001 0.000 0.236 95 R C 2.356 178.638 176.300 -0.030 0.000 1.137 95 R CA 2.253 58.341 56.100 -0.020 0.000 0.943 95 R CB -0.264 30.024 30.300 -0.018 0.000 0.846 95 R HN 0.627 nan 8.270 nan 0.000 0.431 96 E N -0.637 119.559 120.200 -0.008 0.000 2.085 96 E HA -0.229 4.122 4.350 0.001 0.000 0.194 96 E C 1.769 178.371 176.600 0.003 0.000 0.994 96 E CA 1.463 57.860 56.400 -0.006 0.000 0.801 96 E CB -0.223 29.482 29.700 0.008 0.000 0.743 96 E HN 0.327 nan 8.360 nan 0.000 0.453 97 F N 1.657 121.554 119.950 -0.089 0.000 2.113 97 F HA -0.149 4.378 4.527 0.001 0.000 0.297 97 F C 2.489 178.219 175.800 -0.115 0.000 1.103 97 F CA 1.473 59.438 58.000 -0.059 0.000 1.248 97 F CB 0.030 39.024 39.000 -0.011 0.000 0.999 97 F HN -0.212 nan 8.300 nan 0.000 0.475 98 R N 0.651 121.084 120.500 -0.111 0.000 2.091 98 R HA -0.164 4.176 4.340 0.001 0.000 0.238 98 R C 2.228 178.282 176.300 -0.410 0.000 1.136 98 R CA 1.434 57.170 56.100 -0.607 0.000 0.959 98 R CB -0.193 29.681 30.300 -0.711 0.000 0.856 98 R HN 0.169 nan 8.270 nan 0.000 0.437 99 K N 0.503 120.763 120.400 -0.233 0.000 2.057 99 K HA -0.136 4.184 4.320 0.001 0.000 0.207 99 K C 2.130 178.648 176.600 -0.136 0.000 1.049 99 K CA 1.367 57.565 56.287 -0.149 0.000 0.931 99 K CB -0.248 32.198 32.500 -0.090 0.000 0.714 99 K HN 0.328 nan 8.250 nan 0.000 0.440 100 I N 0.862 121.315 120.570 -0.195 0.000 2.202 100 I HA -0.235 3.935 4.170 0.001 0.000 0.242 100 I C 2.521 178.533 176.117 -0.176 0.000 1.091 100 I CA 1.045 62.234 61.300 -0.185 0.000 1.368 100 I CB -0.447 37.359 38.000 -0.322 0.000 1.058 100 I HN 0.041 nan 8.210 nan 0.000 0.410 101 A N 0.972 123.587 122.820 -0.341 0.000 1.908 101 A HA -0.204 4.116 4.320 0.001 0.000 0.218 101 A C 1.909 179.514 177.584 0.035 0.000 1.181 101 A CA 1.960 53.900 52.037 -0.161 0.000 0.627 101 A CB -0.570 18.355 19.000 -0.126 0.000 0.818 101 A HN 0.427 nan 8.150 nan 0.000 0.445 102 N N 0.158 118.835 118.700 -0.038 0.000 2.398 102 N HA 0.021 4.761 4.740 0.001 0.000 0.188 102 N C 0.600 176.131 175.510 0.035 0.000 1.122 102 N CA 0.730 53.792 53.050 0.020 0.000 0.866 102 N CB -0.082 38.383 38.487 -0.036 0.000 0.970 102 N HN 0.596 nan 8.380 nan 0.000 0.462 103 S N 0.032 115.761 115.700 0.048 0.000 2.593 103 S HA 0.121 4.592 4.470 0.001 0.000 0.269 103 S C 0.850 175.489 174.600 0.064 0.000 1.334 103 S CA -0.496 57.739 58.200 0.057 0.000 1.015 103 S CB 1.268 64.518 63.200 0.083 0.000 0.912 103 S HN -0.061 nan 8.310 nan 0.000 0.541 104 D N 0.935 121.352 120.400 0.028 0.000 2.158 104 D HA -0.136 4.504 4.640 0.001 0.000 0.197 104 D C 1.671 177.956 176.300 -0.025 0.000 0.995 104 D CA 1.521 55.523 54.000 0.003 0.000 0.846 104 D CB -0.197 40.597 40.800 -0.011 0.000 0.941 104 D HN 0.749 nan 8.370 nan 0.000 0.456 105 K N -0.959 119.405 120.400 -0.061 0.000 2.148 105 K HA -0.111 4.209 4.320 0.001 0.000 0.204 105 K C 1.033 177.398 176.600 -0.391 0.000 1.050 105 K CA 0.962 57.093 56.287 -0.261 0.000 0.942 105 K CB 0.088 32.358 32.500 -0.383 0.000 0.724 105 K HN 0.245 nan 8.250 nan 0.000 0.446 106 Y N -0.535 119.808 120.300 0.071 0.000 2.453 106 Y HA 0.130 4.680 4.550 0.001 0.000 0.247 106 Y C 0.824 176.847 175.900 0.205 0.000 1.124 106 Y CA -0.958 57.221 58.100 0.131 0.000 1.243 106 Y CB 0.196 38.691 38.460 0.058 0.000 1.213 106 Y HN 0.135 nan 8.280 nan 0.000 0.523 107 C N 0.645 120.081 119.300 0.226 0.000 2.649 107 C HA 0.353 4.813 4.460 0.001 0.000 0.377 107 C C 1.067 176.083 174.990 0.044 0.000 1.321 107 C CA -0.757 58.361 59.018 0.168 0.000 2.368 107 C CB 0.030 27.824 27.740 0.090 0.000 2.597 107 C HN 0.340 nan 8.230 nan 0.000 0.678 108 T N 4.592 119.128 114.554 -0.031 0.000 2.871 108 T HA 0.261 4.611 4.350 0.001 0.000 0.296 108 T C -1.688 172.776 174.700 -0.393 0.000 0.998 108 T CA 0.128 61.985 62.100 -0.404 0.000 1.162 108 T CB -0.320 68.465 68.868 -0.138 0.000 0.947 108 T HN 0.781 nan 8.240 nan 0.000 0.536 109 P HA 0.303 nan 4.420 nan 0.000 0.272 109 P C 0.168 177.400 177.300 -0.113 0.000 1.230 109 P CA -0.496 62.419 63.100 -0.308 0.000 0.788 109 P CB 0.387 31.889 31.700 -0.330 0.000 0.949 110 R N 1.321 121.802 120.500 -0.031 0.000 2.623 110 R HA 0.376 4.716 4.340 0.001 0.000 0.271 110 R C 0.087 176.466 176.300 0.131 0.000 1.043 110 R CA 0.573 56.690 56.100 0.029 0.000 1.083 110 R CB -1.029 29.267 30.300 -0.007 0.000 0.974 110 R HN 0.857 nan 8.270 nan 0.000 0.436 111 Y N -2.430 117.827 120.300 -0.072 0.000 2.741 111 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 111 Y C 0.452 176.346 175.900 -0.010 0.000 1.226 111 Y CA -0.361 57.710 58.100 -0.049 0.000 1.072 111 Y CB 0.579 38.992 38.460 -0.078 0.000 1.331 111 Y HN 0.395 nan 8.280 nan 0.000 0.453 112 S N 0.172 115.836 115.700 -0.059 0.000 2.583 112 S HA 0.118 4.588 4.470 0.001 0.000 0.203 112 S C 0.070 174.654 174.600 -0.027 0.000 0.952 112 S CA 0.491 58.621 58.200 -0.117 0.000 0.887 112 S CB -0.162 63.039 63.200 0.001 0.000 0.857 112 S HN 0.745 nan 8.310 nan 0.000 0.611 113 E N 1.004 121.332 120.200 0.214 0.000 2.222 113 E HA 0.476 4.826 4.350 0.001 0.000 0.267 113 E C 0.387 177.269 176.600 0.470 0.000 0.963 113 E CA -0.714 55.864 56.400 0.297 0.000 0.837 113 E CB 0.301 30.125 29.700 0.206 0.000 1.183 113 E HN 0.348 nan 8.360 nan 0.000 0.403 114 F N 0.995 121.142 119.950 0.328 0.000 2.120 114 F HA -0.164 4.363 4.527 0.001 0.000 0.300 114 F C 1.912 177.828 175.800 0.193 0.000 1.095 114 F CA 2.462 60.622 58.000 0.267 0.000 1.249 114 F CB -0.108 39.034 39.000 0.237 0.000 0.995 114 F HN 0.588 nan 8.300 nan 0.000 0.480 115 E N 0.416 120.608 120.200 -0.013 0.000 2.160 115 E HA -0.251 4.100 4.350 0.001 0.000 0.195 115 E C 2.066 178.606 176.600 -0.100 0.000 0.991 115 E CA 1.477 57.814 56.400 -0.106 0.000 0.810 115 E CB -0.359 29.400 29.700 0.099 0.000 0.742 115 E HN 0.668 nan 8.360 nan 0.000 0.466 116 E N -0.090 120.104 120.200 -0.010 0.000 2.047 116 E HA -0.175 4.176 4.350 0.001 0.000 0.191 116 E C 1.926 178.459 176.600 -0.111 0.000 0.987 116 E CA 0.649 57.057 56.400 0.014 0.000 0.799 116 E CB -0.037 29.744 29.700 0.134 0.000 0.752 116 E HN 0.179 nan 8.360 nan 0.000 0.449 117 L N 1.729 122.761 121.223 -0.318 0.000 2.046 117 L HA -0.177 4.163 4.340 0.001 0.000 0.208 117 L C 2.310 179.024 176.870 -0.261 0.000 1.077 117 L CA 2.070 56.597 54.840 -0.522 0.000 0.747 117 L CB -0.452 40.990 42.059 -1.028 0.000 0.896 117 L HN 0.217 nan 8.230 nan 0.000 0.432 118 E N -0.733 119.244 120.200 -0.370 0.000 2.077 118 E HA -0.268 4.083 4.350 0.001 0.000 0.193 118 E C 2.341 178.989 176.600 0.081 0.000 0.989 118 E CA 1.174 57.481 56.400 -0.155 0.000 0.800 118 E CB -0.085 29.411 29.700 -0.340 0.000 0.746 118 E HN 0.454 nan 8.360 nan 0.000 0.452 119 R N 0.307 120.833 120.500 0.043 0.000 2.091 119 R HA -0.121 4.219 4.340 0.001 0.000 0.238 119 R C 2.505 178.858 176.300 0.088 0.000 1.136 119 R CA 1.702 57.868 56.100 0.111 0.000 0.959 119 R CB -0.128 30.214 30.300 0.070 0.000 0.856 119 R HN 0.122 nan 8.270 nan 0.000 0.437 120 K N -0.470 119.955 120.400 0.042 0.000 2.097 120 K HA -0.208 4.113 4.320 0.001 0.000 0.206 120 K C 1.975 178.623 176.600 0.080 0.000 1.049 120 K CA 1.428 57.761 56.287 0.077 0.000 0.933 120 K CB -0.272 32.257 32.500 0.049 0.000 0.717 120 K HN 0.193 nan 8.250 nan 0.000 0.442 121 Y N 0.103 120.314 120.300 -0.148 0.000 2.097 121 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 121 Y C 1.652 177.147 175.900 -0.675 0.000 1.152 121 Y CA 1.658 59.366 58.100 -0.652 0.000 1.136 121 Y CB -0.472 37.125 38.460 -1.439 0.000 0.975 121 Y HN 0.081 nan 8.280 nan 0.000 0.498 122 W N 0.828 121.912 121.300 -0.360 0.000 2.519 122 W HA -0.020 4.641 4.660 0.001 0.000 0.266 122 W C 2.527 178.855 176.519 -0.319 0.000 1.253 122 W CA 1.079 58.192 57.345 -0.386 0.000 1.274 122 W CB -0.084 29.325 29.460 -0.085 0.000 1.114 122 W HN -0.014 nan 8.180 nan 0.000 0.596 123 K N 0.220 120.600 120.400 -0.034 0.000 2.167 123 K HA -0.068 4.252 4.320 0.001 0.000 0.203 123 K C 1.076 177.595 176.600 -0.136 0.000 1.052 123 K CA 1.079 57.359 56.287 -0.012 0.000 0.956 123 K CB -0.046 32.496 32.500 0.070 0.000 0.735 123 K HN 0.050 nan 8.250 nan 0.000 0.451 124 N N 0.944 119.490 118.700 -0.258 0.000 2.171 124 N HA 0.021 4.761 4.740 0.001 0.000 0.212 124 N C 1.438 176.602 175.510 -0.576 0.000 1.184 124 N CA 0.090 52.996 53.050 -0.239 0.000 0.888 124 N CB 0.621 39.152 38.487 0.073 0.000 1.038 124 N HN 0.256 nan 8.380 nan 0.000 0.517 125 L N -0.203 120.502 121.223 -0.864 0.000 2.265 125 L HA 0.027 4.368 4.340 0.001 0.000 0.215 125 L C 1.946 178.375 176.870 -0.735 0.000 1.117 125 L CA 1.528 55.774 54.840 -0.989 0.000 0.782 125 L CB -1.038 40.139 42.059 -1.470 0.000 0.914 125 L HN -0.047 nan 8.230 nan 0.000 0.441 126 T N -3.040 111.035 114.554 -0.799 0.000 3.148 126 T HA 0.206 4.556 4.350 0.001 0.000 0.253 126 T C 0.413 174.903 174.700 -0.351 0.000 1.134 126 T CA -0.265 61.507 62.100 -0.548 0.000 1.051 126 T CB -0.650 67.941 68.868 -0.461 0.000 0.959 126 T HN 0.315 nan 8.240 nan 0.000 0.525 127 F N 1.284 121.156 119.950 -0.129 0.000 2.483 127 F HA 0.480 5.007 4.527 0.001 0.000 0.329 127 F C 0.827 176.584 175.800 -0.073 0.000 1.064 127 F CA -1.382 56.571 58.000 -0.079 0.000 0.986 127 F CB 0.662 39.622 39.000 -0.067 0.000 1.218 127 F HN -0.060 nan 8.300 nan 0.000 0.484 128 N N 1.826 120.628 118.700 0.169 0.000 2.669 128 N HA -0.140 4.600 4.740 0.001 0.000 0.266 128 N C -2.654 172.934 175.510 0.129 0.000 1.024 128 N CA -0.310 52.793 53.050 0.089 0.000 0.766 128 N CB -0.753 37.745 38.487 0.019 0.000 0.898 128 N HN 0.128 nan 8.380 nan 0.000 0.548 129 P HA 0.102 nan 4.420 nan 0.000 0.260 129 P C -2.425 174.973 177.300 0.163 0.000 1.185 129 P CA -0.521 62.633 63.100 0.091 0.000 0.763 129 P CB 0.399 32.145 31.700 0.077 0.000 0.776 130 P HA 0.391 nan 4.420 nan 0.000 0.297 130 P C -0.329 176.973 177.300 0.004 0.000 1.307 130 P CA -0.531 62.601 63.100 0.054 0.000 0.773 130 P CB 1.228 32.936 31.700 0.013 0.000 1.265 131 I N -0.127 120.419 120.570 -0.041 0.000 2.406 131 I HA 0.264 4.435 4.170 0.001 0.000 0.290 131 I C -0.587 175.782 176.117 0.421 0.000 0.999 131 I CA -0.881 60.496 61.300 0.128 0.000 1.124 131 I CB 1.327 39.355 38.000 0.046 0.000 1.289 131 I HN 0.243 nan 8.210 nan 0.000 0.441 132 Y N 4.494 124.946 120.300 0.254 0.000 2.342 132 Y HA 0.495 5.045 4.550 0.001 0.000 0.338 132 Y C 0.631 176.613 175.900 0.137 0.000 0.965 132 Y CA -1.883 56.369 58.100 0.253 0.000 1.159 132 Y CB 1.853 40.410 38.460 0.161 0.000 1.157 132 Y HN 0.598 nan 8.280 nan 0.000 0.486 133 G N 5.017 113.854 108.800 0.063 0.000 3.101 133 G HA2 0.465 4.425 3.960 0.001 0.000 0.272 133 G HA3 0.465 4.425 3.960 0.001 0.000 0.272 133 G C -0.190 174.513 174.900 -0.328 0.000 0.801 133 G CA 0.078 45.011 45.100 -0.278 0.000 1.978 133 G HN 0.773 nan 8.290 nan 0.000 0.591 134 A N 1.537 124.093 122.820 -0.440 0.000 2.282 134 A HA 0.637 4.958 4.320 0.001 0.000 0.319 134 A C 0.589 177.766 177.584 -0.679 0.000 1.121 134 A CA -0.435 51.196 52.037 -0.676 0.000 0.836 134 A CB 0.598 19.216 19.000 -0.637 0.000 1.146 134 A HN 0.507 nan 8.150 nan 0.000 0.494 135 D N -0.552 119.199 120.400 -1.083 0.000 2.723 135 D HA -0.126 4.515 4.640 0.001 0.000 0.236 135 D C -0.347 175.235 176.300 -1.196 0.000 1.138 135 D CA 1.099 54.338 54.000 -1.268 0.000 0.676 135 D CB -1.965 38.404 40.800 -0.719 0.000 1.069 135 D HN 0.298 nan 8.370 nan 0.000 0.430 136 V N 1.253 120.655 119.914 -0.853 0.000 2.432 136 V HA 0.078 4.199 4.120 0.001 0.000 0.271 136 V C 0.965 176.845 176.094 -0.356 0.000 1.046 136 V CA -0.753 61.272 62.300 -0.458 0.000 0.945 136 V CB 1.119 32.835 31.823 -0.178 0.000 0.992 136 V HN 0.135 nan 8.190 nan 0.000 0.471 137 N N 4.488 123.052 118.700 -0.226 0.000 2.434 137 N HA 0.397 5.137 4.740 0.001 0.000 0.268 137 N C 0.379 175.906 175.510 0.027 0.000 1.256 137 N CA 0.855 53.904 53.050 -0.002 0.000 0.914 137 N CB 1.236 39.739 38.487 0.027 0.000 1.088 137 N HN 1.039 nan 8.380 nan 0.000 0.478 138 G N -0.127 108.720 108.800 0.080 0.000 2.328 138 G HA2 0.254 4.214 3.960 0.001 0.000 0.299 138 G HA3 0.254 4.214 3.960 0.001 0.000 0.299 138 G C -1.525 173.441 174.900 0.110 0.000 1.435 138 G CA -0.693 44.455 45.100 0.080 0.000 0.865 138 G HN 0.454 nan 8.290 nan 0.000 0.601 139 T N -0.594 114.030 114.554 0.117 0.000 2.909 139 T HA 0.611 4.962 4.350 0.001 0.000 0.299 139 T C 0.409 175.204 174.700 0.158 0.000 1.073 139 T CA -0.593 61.613 62.100 0.177 0.000 0.999 139 T CB 1.403 70.362 68.868 0.152 0.000 1.098 139 T HN 0.569 nan 8.240 nan 0.000 0.477 140 L N 2.805 124.135 121.223 0.178 0.000 2.808 140 L HA 0.382 4.723 4.340 0.001 0.000 0.246 140 L C -0.326 176.571 176.870 0.045 0.000 1.153 140 L CA -0.397 54.445 54.840 0.004 0.000 0.956 140 L CB 0.074 41.957 42.059 -0.294 0.000 1.270 140 L HN 0.611 nan 8.230 nan 0.000 0.528 141 Y N 1.624 121.959 120.300 0.060 0.000 2.411 141 Y HA 0.035 4.586 4.550 0.001 0.000 0.333 141 Y C 0.977 176.824 175.900 -0.088 0.000 1.186 141 Y CA -0.271 57.833 58.100 0.006 0.000 1.381 141 Y CB 0.258 38.740 38.460 0.038 0.000 1.273 141 Y HN 0.076 nan 8.280 nan 0.000 0.546 142 E N 1.479 121.639 120.200 -0.068 0.000 2.383 142 E HA 0.134 4.484 4.350 0.001 0.000 0.264 142 E C 1.046 177.547 176.600 -0.165 0.000 1.050 142 E CA 0.235 56.542 56.400 -0.154 0.000 0.896 142 E CB 0.643 30.171 29.700 -0.287 0.000 0.982 142 E HN 0.747 nan 8.360 nan 0.000 0.424 143 K N 2.084 122.446 120.400 -0.063 0.000 2.360 143 K HA -0.177 4.143 4.320 0.001 0.000 0.201 143 K C 1.490 178.091 176.600 0.002 0.000 1.046 143 K CA 2.144 58.424 56.287 -0.012 0.000 0.945 143 K CB -1.001 31.516 32.500 0.027 0.000 0.750 143 K HN 0.728 nan 8.250 nan 0.000 0.464 144 H N -1.823 117.272 119.070 0.042 0.000 2.551 144 H HA 0.285 4.842 4.556 0.001 0.000 0.266 144 H C 0.344 175.715 175.328 0.071 0.000 0.977 144 H CA 0.117 56.190 56.048 0.041 0.000 1.163 144 H CB -0.404 29.372 29.762 0.023 0.000 1.381 144 H HN 0.056 nan 8.280 nan 0.000 0.581 145 V N 2.659 122.451 119.914 -0.202 0.000 2.415 145 V HA -0.026 4.094 4.120 0.001 0.000 0.267 145 V C 0.303 176.489 176.094 0.154 0.000 1.042 145 V CA 0.189 62.507 62.300 0.030 0.000 1.000 145 V CB 0.914 32.772 31.823 0.058 0.000 1.015 145 V HN 0.486 nan 8.190 nan 0.000 0.478 146 D N 2.759 123.277 120.400 0.197 0.000 2.346 146 D HA 0.059 4.699 4.640 0.001 0.000 0.206 146 D C 0.496 176.878 176.300 0.137 0.000 1.001 146 D CA 0.377 54.456 54.000 0.131 0.000 0.871 146 D CB 0.576 41.443 40.800 0.112 0.000 0.943 146 D HN 0.640 nan 8.370 nan 0.000 0.518 147 E N -0.267 120.108 120.200 0.292 0.000 2.174 147 E HA 0.221 4.572 4.350 0.001 0.000 0.282 147 E C -0.497 176.260 176.600 0.262 0.000 0.992 147 E CA -0.645 55.886 56.400 0.218 0.000 0.803 147 E CB 0.459 30.319 29.700 0.266 0.000 1.090 147 E HN -0.041 nan 8.360 nan 0.000 0.396 148 W N 1.385 122.418 121.300 -0.445 0.000 5.538 148 W HA -0.252 4.408 4.660 0.001 0.000 0.377 148 W C -0.021 176.331 176.519 -0.278 0.000 1.406 148 W CA 0.294 57.300 57.345 -0.565 0.000 0.940 148 W CB -1.512 27.386 29.460 -0.937 0.000 2.536 148 W HN 0.465 nan 8.180 nan 0.000 1.504 149 N N 1.621 120.171 118.700 -0.251 0.000 2.415 149 N HA 0.175 4.915 4.740 0.001 0.000 0.246 149 N C 1.116 176.225 175.510 -0.668 0.000 1.078 149 N CA 0.058 52.763 53.050 -0.575 0.000 0.942 149 N CB 0.246 38.546 38.487 -0.312 0.000 1.140 149 N HN 0.254 nan 8.380 nan 0.000 0.501 150 I N 2.024 122.119 120.570 -0.792 0.000 2.530 150 I HA -0.179 3.992 4.170 0.001 0.000 0.257 150 I C 2.028 177.946 176.117 -0.331 0.000 1.179 150 I CA 0.977 62.016 61.300 -0.435 0.000 1.440 150 I CB -0.010 37.900 38.000 -0.149 0.000 1.087 150 I HN 0.574 nan 8.210 nan 0.000 0.440 151 G N 1.300 109.893 108.800 -0.345 0.000 2.572 151 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 151 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 151 G C 0.893 175.671 174.900 -0.203 0.000 1.133 151 G CA -0.060 44.915 45.100 -0.208 0.000 0.791 151 G HN 0.509 nan 8.290 nan 0.000 0.538 152 R N -0.322 120.017 120.500 -0.268 0.000 2.837 152 R HA 0.360 4.701 4.340 0.001 0.000 0.245 152 R C -0.015 176.096 176.300 -0.316 0.000 1.712 152 R CA -0.451 55.510 56.100 -0.232 0.000 1.539 152 R CB -0.521 29.683 30.300 -0.159 0.000 1.490 152 R HN 0.082 nan 8.270 nan 0.000 0.667 153 L N 0.881 121.854 121.223 -0.417 0.000 2.313 153 L HA 0.146 4.486 4.340 0.001 0.000 0.214 153 L C 0.307 176.933 176.870 -0.406 0.000 1.119 153 L CA 0.310 54.765 54.840 -0.641 0.000 0.809 153 L CB -0.193 41.277 42.059 -0.982 0.000 0.933 153 L HN 0.558 nan 8.230 nan 0.000 0.449 154 R N 0.700 121.055 120.500 -0.243 0.000 3.144 154 R HA -0.129 4.211 4.340 0.001 0.000 0.255 154 R C -0.047 176.197 176.300 -0.093 0.000 0.949 154 R CA 0.635 56.654 56.100 -0.134 0.000 0.649 154 R CB -2.221 28.012 30.300 -0.112 0.000 1.229 154 R HN 0.461 nan 8.270 nan 0.000 0.440 155 T N -2.790 111.719 114.554 -0.075 0.000 2.927 155 T HA 0.627 4.977 4.350 0.001 0.000 0.286 155 T C 1.516 176.234 174.700 0.030 0.000 1.040 155 T CA -0.627 61.462 62.100 -0.019 0.000 1.010 155 T CB 1.439 70.314 68.868 0.011 0.000 1.177 155 T HN 0.357 nan 8.240 nan 0.000 0.546 156 I N -0.511 120.101 120.570 0.070 0.000 3.083 156 I HA 0.081 4.252 4.170 0.001 0.000 0.273 156 I C 1.861 178.157 176.117 0.299 0.000 1.297 156 I CA 0.757 62.172 61.300 0.191 0.000 1.452 156 I CB -0.545 37.566 38.000 0.185 0.000 1.078 156 I HN 0.442 nan 8.210 nan 0.000 0.484 157 L N 2.037 123.342 121.223 0.137 0.000 2.191 157 L HA -0.174 4.166 4.340 0.001 0.000 0.212 157 L C 1.737 178.687 176.870 0.133 0.000 1.103 157 L CA 1.779 56.687 54.840 0.114 0.000 0.769 157 L CB -0.943 41.047 42.059 -0.115 0.000 0.908 157 L HN 0.220 nan 8.230 nan 0.000 0.438 158 D N -0.454 119.988 120.400 0.069 0.000 2.271 158 D HA -0.227 4.414 4.640 0.001 0.000 0.207 158 D C 2.302 178.621 176.300 0.032 0.000 0.983 158 D CA 1.118 55.136 54.000 0.029 0.000 0.878 158 D CB -0.212 40.590 40.800 0.003 0.000 0.920 158 D HN 0.390 nan 8.370 nan 0.000 0.479 159 L N 0.178 121.430 121.223 0.048 0.000 2.081 159 L HA -0.198 4.142 4.340 0.001 0.000 0.212 159 L C 2.421 179.251 176.870 -0.067 0.000 1.080 159 L CA 0.680 55.481 54.840 -0.065 0.000 0.754 159 L CB -0.433 41.468 42.059 -0.264 0.000 0.893 159 L HN 0.007 nan 8.230 nan 0.000 0.433 160 V N -0.419 119.513 119.914 0.030 0.000 2.287 160 V HA -0.281 3.840 4.120 0.001 0.000 0.248 160 V C 2.589 178.701 176.094 0.030 0.000 1.053 160 V CA 2.034 64.373 62.300 0.065 0.000 1.027 160 V CB -0.475 31.439 31.823 0.152 0.000 0.646 160 V HN 0.490 nan 8.190 nan 0.000 0.447 161 E N 0.406 120.618 120.200 0.020 0.000 2.051 161 E HA -0.170 4.181 4.350 0.001 0.000 0.189 161 E C 2.283 178.880 176.600 -0.005 0.000 0.979 161 E CA 1.299 57.703 56.400 0.006 0.000 0.803 161 E CB -0.003 29.696 29.700 -0.002 0.000 0.761 161 E HN 0.573 nan 8.360 nan 0.000 0.451 162 K N 0.145 120.537 120.400 -0.013 0.000 2.031 162 K HA -0.074 4.247 4.320 0.001 0.000 0.205 162 K C 2.345 178.928 176.600 -0.027 0.000 1.049 162 K CA 1.365 57.641 56.287 -0.020 0.000 0.939 162 K CB 0.067 32.555 32.500 -0.021 0.000 0.717 162 K HN -0.054 nan 8.250 nan 0.000 0.438 163 E N 0.089 120.265 120.200 -0.040 0.000 2.140 163 E HA 0.023 4.373 4.350 0.001 0.000 0.191 163 E C 1.692 178.272 176.600 -0.033 0.000 0.973 163 E CA 0.861 57.231 56.400 -0.049 0.000 0.829 163 E CB 0.369 30.019 29.700 -0.083 0.000 0.781 163 E HN 0.293 nan 8.360 nan 0.000 0.466 164 S N -1.335 114.352 115.700 -0.022 0.000 2.539 164 S HA 0.375 4.845 4.470 0.001 0.000 0.221 164 S C 1.555 176.161 174.600 0.011 0.000 0.987 164 S CA 0.298 58.497 58.200 -0.001 0.000 0.929 164 S CB 1.091 64.299 63.200 0.013 0.000 0.832 164 S HN 0.582 nan 8.310 nan 0.000 0.492 165 G N 2.073 110.877 108.800 0.006 0.000 2.168 165 G HA2 -0.225 3.735 3.960 0.001 0.000 0.257 165 G HA3 -0.225 3.735 3.960 0.001 0.000 0.257 165 G C -0.042 174.868 174.900 0.017 0.000 0.997 165 G CA -0.050 45.056 45.100 0.009 0.000 0.708 165 G HN 0.456 nan 8.290 nan 0.000 0.520 166 I N 1.228 121.813 120.570 0.025 0.000 2.359 166 I HA 0.386 4.556 4.170 0.001 0.000 0.294 166 I C 0.404 176.537 176.117 0.027 0.000 0.987 166 I CA -0.014 61.306 61.300 0.033 0.000 1.225 166 I CB 1.384 39.416 38.000 0.052 0.000 1.366 166 I HN -0.034 nan 8.210 nan 0.000 0.466 167 T N 7.576 122.144 114.554 0.023 0.000 2.779 167 T HA 0.613 4.963 4.350 0.001 0.000 0.280 167 T C 0.082 174.792 174.700 0.016 0.000 0.987 167 T CA -0.275 61.834 62.100 0.014 0.000 0.966 167 T CB 1.162 70.037 68.868 0.012 0.000 0.933 167 T HN 0.270 nan 8.240 nan 0.000 0.442 168 I N 3.093 123.665 120.570 0.002 0.000 2.437 168 I HA 0.248 4.419 4.170 0.001 0.000 0.279 168 I C 0.446 176.538 176.117 -0.042 0.000 1.028 168 I CA -0.686 60.612 61.300 -0.003 0.000 1.142 168 I CB 1.304 39.304 38.000 0.001 0.000 1.266 168 I HN 0.525 nan 8.210 nan 0.000 0.461 169 E N 4.340 124.533 120.200 -0.013 0.000 2.465 169 E HA 0.165 4.516 4.350 0.001 0.000 0.260 169 E C 1.192 177.631 176.600 -0.267 0.000 0.980 169 E CA 1.078 57.467 56.400 -0.019 0.000 0.927 169 E CB 0.564 30.348 29.700 0.139 0.000 0.934 169 E HN 0.919 nan 8.360 nan 0.000 0.459 170 G N 1.789 110.219 108.800 -0.617 0.000 2.284 170 G HA2 -0.338 3.623 3.960 0.001 0.000 0.247 170 G HA3 -0.338 3.623 3.960 0.001 0.000 0.247 170 G C 0.915 175.502 174.900 -0.522 0.000 1.012 170 G CA 0.383 44.735 45.100 -1.247 0.000 0.618 170 G HN 0.430 nan 8.290 nan 0.000 0.521 171 V N 1.581 121.319 119.914 -0.294 0.000 2.403 171 V HA 0.099 4.219 4.120 0.001 0.000 0.239 171 V C 1.903 177.912 176.094 -0.141 0.000 1.041 171 V CA 2.173 64.368 62.300 -0.174 0.000 1.051 171 V CB -0.182 31.575 31.823 -0.110 0.000 0.704 171 V HN 0.696 nan 8.190 nan 0.000 0.472 172 N N 0.768 119.401 118.700 -0.112 0.000 2.238 172 N HA 0.061 4.802 4.740 0.001 0.000 0.222 172 N C 0.124 175.582 175.510 -0.087 0.000 1.133 172 N CA 0.439 53.436 53.050 -0.089 0.000 0.854 172 N CB 0.104 38.559 38.487 -0.053 0.000 1.041 172 N HN 0.594 nan 8.380 nan 0.000 0.510 173 T N -3.412 111.077 114.554 -0.109 0.000 2.901 173 T HA 0.646 4.996 4.350 0.001 0.000 0.293 173 T C -3.364 171.279 174.700 -0.095 0.000 1.084 173 T CA -1.957 60.096 62.100 -0.078 0.000 1.008 173 T CB 2.660 71.510 68.868 -0.031 0.000 1.170 173 T HN -0.176 nan 8.240 nan 0.000 0.509 174 P HA 0.455 nan 4.420 nan 0.000 0.282 174 P C -1.514 175.906 177.300 0.201 0.000 1.249 174 P CA -0.532 62.596 63.100 0.046 0.000 0.806 174 P CB 0.317 32.053 31.700 0.061 0.000 0.984 175 Y N 0.662 120.966 120.300 0.007 0.000 2.446 175 Y HA 0.477 5.027 4.550 0.001 0.000 0.345 175 Y C 0.276 176.107 175.900 -0.114 0.000 0.984 175 Y CA -1.306 56.727 58.100 -0.112 0.000 1.058 175 Y CB 1.463 39.804 38.460 -0.198 0.000 1.220 175 Y HN 0.160 nan 8.280 nan 0.000 0.455 176 L N 3.259 124.393 121.223 -0.147 0.000 2.331 176 L HA 0.503 4.844 4.340 0.001 0.000 0.275 176 L C -1.429 175.077 176.870 -0.607 0.000 1.022 176 L CA -0.985 53.708 54.840 -0.245 0.000 0.812 176 L CB 1.455 43.393 42.059 -0.203 0.000 1.257 176 L HN 0.497 nan 8.230 nan 0.000 0.435 177 Y N 1.352 121.373 120.300 -0.465 0.000 2.327 177 Y HA 0.389 4.939 4.550 0.001 0.000 0.325 177 Y C -0.746 174.822 175.900 -0.553 0.000 0.999 177 Y CA -0.480 57.343 58.100 -0.462 0.000 1.195 177 Y CB 1.222 39.481 38.460 -0.335 0.000 1.132 177 Y HN 0.257 nan 8.280 nan 0.000 0.455 178 F N 2.307 122.146 119.950 -0.185 0.000 2.350 178 F HA 0.564 5.092 4.527 0.001 0.000 0.365 178 F C 1.004 176.876 175.800 0.119 0.000 1.122 178 F CA -0.694 57.181 58.000 -0.208 0.000 1.139 178 F CB 0.930 39.613 39.000 -0.528 0.000 1.220 178 F HN 0.567 nan 8.300 nan 0.000 0.499 179 G N 4.057 113.110 108.800 0.422 0.000 2.451 179 G HA2 0.682 4.643 3.960 0.001 0.000 0.303 179 G HA3 0.682 4.643 3.960 0.001 0.000 0.303 179 G C -0.698 174.591 174.900 0.649 0.000 1.166 179 G CA -0.817 44.592 45.100 0.515 0.000 0.884 179 G HN 0.643 nan 8.290 nan 0.000 0.514 180 M N 0.062 119.944 119.600 0.470 0.000 2.744 180 M HA 0.532 5.012 4.480 0.001 0.000 0.283 180 M C -0.439 176.046 176.300 0.309 0.000 1.275 180 M CA -1.229 54.304 55.300 0.389 0.000 0.796 180 M CB 2.168 34.900 32.600 0.221 0.000 1.739 180 M HN 0.642 nan 8.290 nan 0.000 0.454 181 W N 2.644 124.051 121.300 0.177 0.000 2.343 181 W HA 0.041 4.701 4.660 0.001 0.000 0.337 181 W C 0.091 176.675 176.519 0.109 0.000 1.320 181 W CA 0.927 58.361 57.345 0.148 0.000 1.290 181 W CB 0.476 30.017 29.460 0.136 0.000 1.206 181 W HN 1.023 nan 8.180 nan 0.000 0.565 182 K N 1.603 121.522 120.400 -0.801 0.000 3.547 182 K HA -0.226 4.094 4.320 0.001 0.000 0.309 182 K C 0.447 176.790 176.600 -0.428 0.000 1.324 182 K CA 1.459 57.115 56.287 -1.052 0.000 0.988 182 K CB -1.627 29.991 32.500 -1.469 0.000 1.261 182 K HN 0.704 nan 8.250 nan 0.000 0.444 183 T N -0.910 113.470 114.554 -0.290 0.000 2.930 183 T HA 0.452 4.802 4.350 0.001 0.000 0.306 183 T C 0.161 174.648 174.700 -0.354 0.000 1.045 183 T CA -0.313 61.577 62.100 -0.350 0.000 1.134 183 T CB 1.702 70.225 68.868 -0.575 0.000 0.961 183 T HN 0.136 nan 8.240 nan 0.000 0.545 184 S N 1.455 116.991 115.700 -0.274 0.000 2.570 184 S HA 0.705 5.175 4.470 0.001 0.000 0.286 184 S C -0.821 173.806 174.600 0.045 0.000 1.099 184 S CA -1.023 57.089 58.200 -0.146 0.000 0.913 184 S CB 0.978 64.119 63.200 -0.098 0.000 1.085 184 S HN 0.795 nan 8.310 nan 0.000 0.480 185 F N 0.414 120.290 119.950 -0.124 0.000 2.467 185 F HA 0.906 5.433 4.527 0.001 0.000 0.336 185 F C 0.157 175.920 175.800 -0.060 0.000 1.123 185 F CA -1.289 56.675 58.000 -0.060 0.000 0.964 185 F CB 0.484 39.436 39.000 -0.081 0.000 1.136 185 F HN 0.626 nan 8.300 nan 0.000 0.447 186 A N 3.198 126.075 122.820 0.095 0.000 2.346 186 A HA 0.248 4.569 4.320 0.001 0.000 0.252 186 A C -0.758 176.922 177.584 0.161 0.000 1.089 186 A CA -0.600 51.480 52.037 0.072 0.000 0.797 186 A CB 0.202 19.272 19.000 0.116 0.000 1.047 186 A HN 0.895 nan 8.150 nan 0.000 0.494 187 W N 2.148 123.545 121.300 0.161 0.000 2.347 187 W HA 0.349 5.010 4.660 0.001 0.000 0.333 187 W C 0.914 177.571 176.519 0.229 0.000 1.383 187 W CA 1.703 59.134 57.345 0.143 0.000 1.283 187 W CB 0.208 29.687 29.460 0.032 0.000 1.253 187 W HN 0.800 nan 8.180 nan 0.000 0.563 188 H N 0.274 119.545 119.070 0.334 0.000 3.024 188 H HA 0.384 4.940 4.556 0.001 0.000 0.324 188 H C -0.740 174.492 175.328 -0.162 0.000 1.347 188 H CA -0.812 55.326 56.048 0.149 0.000 1.182 188 H CB 0.574 30.342 29.762 0.009 0.000 1.889 188 H HN 0.266 nan 8.280 nan 0.000 0.528 189 T N -0.632 113.709 114.554 -0.354 0.000 2.936 189 T HA 0.354 4.705 4.350 0.001 0.000 0.282 189 T C 0.112 174.848 174.700 0.061 0.000 1.003 189 T CA -0.930 60.966 62.100 -0.340 0.000 1.005 189 T CB 1.828 70.407 68.868 -0.481 0.000 1.097 189 T HN 0.511 nan 8.240 nan 0.000 0.532 190 E N 1.257 121.521 120.200 0.106 0.000 2.392 190 E HA 0.153 4.504 4.350 0.001 0.000 0.259 190 E C -0.102 176.562 176.600 0.106 0.000 1.108 190 E CA -0.382 56.107 56.400 0.147 0.000 0.916 190 E CB 0.284 30.019 29.700 0.059 0.000 0.989 190 E HN 0.609 nan 8.360 nan 0.000 0.432 191 D N 2.285 122.739 120.400 0.091 0.000 2.525 191 D HA -0.100 4.540 4.640 0.001 0.000 0.235 191 D C 0.990 177.361 176.300 0.119 0.000 1.137 191 D CA 0.569 54.625 54.000 0.092 0.000 0.868 191 D CB 0.364 41.202 40.800 0.063 0.000 1.180 191 D HN 0.275 nan 8.370 nan 0.000 0.465 192 M N 1.125 120.829 119.600 0.174 0.000 2.762 192 M HA -0.257 4.223 4.480 0.001 0.000 0.190 192 M C -0.219 176.312 176.300 0.385 0.000 0.586 192 M CA 0.682 56.150 55.300 0.279 0.000 0.620 192 M CB -1.973 30.852 32.600 0.377 0.000 2.269 192 M HN 0.506 nan 8.290 nan 0.000 0.563 193 D N -0.198 120.356 120.400 0.257 0.000 2.751 193 D HA -0.188 4.452 4.640 0.001 0.000 0.233 193 D C 0.305 176.744 176.300 0.232 0.000 1.149 193 D CA 0.782 54.925 54.000 0.238 0.000 0.682 193 D CB -1.234 39.756 40.800 0.317 0.000 1.068 193 D HN 0.529 nan 8.370 nan 0.000 0.429 194 L N -0.568 120.691 121.223 0.059 0.000 2.474 194 L HA 0.111 4.451 4.340 0.001 0.000 0.259 194 L C 1.198 177.856 176.870 -0.354 0.000 1.232 194 L CA -0.255 54.381 54.840 -0.341 0.000 0.821 194 L CB 0.177 41.948 42.059 -0.480 0.000 1.108 194 L HN -0.037 nan 8.230 nan 0.000 0.495 195 Y N -0.398 119.469 120.300 -0.722 0.000 2.314 195 Y HA 0.254 4.805 4.550 0.001 0.000 0.334 195 Y C 0.701 176.168 175.900 -0.722 0.000 1.266 195 Y CA -0.377 57.182 58.100 -0.902 0.000 1.391 195 Y CB 0.875 38.199 38.460 -1.892 0.000 1.306 195 Y HN 0.529 nan 8.280 nan 0.000 0.558 196 S N 1.824 117.348 115.700 -0.294 0.000 2.599 196 S HA 0.764 5.234 4.470 0.001 0.000 0.294 196 S C -1.130 173.578 174.600 0.181 0.000 1.094 196 S CA -0.918 57.255 58.200 -0.046 0.000 0.931 196 S CB 1.972 65.189 63.200 0.027 0.000 1.093 196 S HN 0.668 nan 8.310 nan 0.000 0.488 197 I N 1.597 122.332 120.570 0.275 0.000 2.569 197 I HA 0.558 4.728 4.170 0.001 0.000 0.296 197 I C -1.480 174.784 176.117 0.244 0.000 1.028 197 I CA -0.630 60.841 61.300 0.285 0.000 1.082 197 I CB 1.744 39.862 38.000 0.197 0.000 1.264 197 I HN 0.833 nan 8.210 nan 0.000 0.429 198 N N 6.327 125.196 118.700 0.283 0.000 2.500 198 N HA 0.205 4.946 4.740 0.001 0.000 0.291 198 N C -2.211 173.445 175.510 0.243 0.000 1.092 198 N CA -0.321 52.872 53.050 0.238 0.000 0.890 198 N CB 1.734 40.376 38.487 0.258 0.000 1.466 198 N HN 0.561 nan 8.380 nan 0.000 0.507 199 Y N 3.835 124.136 120.300 0.002 0.000 2.335 199 Y HA 0.466 5.016 4.550 0.001 0.000 0.338 199 Y C -0.858 174.826 175.900 -0.360 0.000 0.977 199 Y CA -0.953 56.943 58.100 -0.339 0.000 1.114 199 Y CB 0.977 39.139 38.460 -0.496 0.000 1.182 199 Y HN 0.432 nan 8.280 nan 0.000 0.463 200 L N 7.536 128.196 121.223 -0.938 0.000 2.334 200 L HA 0.203 4.544 4.340 0.001 0.000 0.286 200 L C 1.098 177.305 176.870 -1.105 0.000 1.108 200 L CA 0.417 54.780 54.840 -0.794 0.000 0.875 200 L CB -0.489 41.265 42.059 -0.508 0.000 1.246 200 L HN 0.820 nan 8.230 nan 0.000 0.439 201 H N 4.836 123.434 119.070 -0.787 0.000 2.319 201 H HA -0.075 4.482 4.556 0.001 0.000 0.299 201 H C -0.031 174.949 175.328 -0.580 0.000 1.092 201 H CA 1.984 57.692 56.048 -0.567 0.000 1.302 201 H CB 0.092 29.602 29.762 -0.419 0.000 1.373 201 H HN 0.583 nan 8.280 nan 0.000 0.497 202 F N -3.266 116.408 119.950 -0.461 0.000 2.770 202 F HA 0.516 5.043 4.527 0.001 0.000 0.313 202 F C 0.290 175.911 175.800 -0.298 0.000 1.154 202 F CA -0.384 57.379 58.000 -0.396 0.000 0.923 202 F CB 0.856 39.561 39.000 -0.491 0.000 1.301 202 F HN 0.326 nan 8.300 nan 0.000 0.449 203 G N 0.882 109.750 108.800 0.113 0.000 2.428 203 G HA2 0.152 4.112 3.960 0.001 0.000 0.202 203 G HA3 0.152 4.112 3.960 0.001 0.000 0.202 203 G C -1.316 173.595 174.900 0.019 0.000 1.247 203 G CA -0.509 44.651 45.100 0.101 0.000 1.020 203 G HN 0.876 nan 8.290 nan 0.000 0.529 204 E N 1.274 121.504 120.200 0.051 0.000 2.374 204 E HA 0.474 4.824 4.350 0.001 0.000 0.260 204 E C -1.990 174.573 176.600 -0.061 0.000 1.101 204 E CA -1.340 55.099 56.400 0.066 0.000 0.907 204 E CB 0.293 30.112 29.700 0.198 0.000 1.014 204 E HN 0.266 nan 8.360 nan 0.000 0.427 205 P HA 0.064 nan 4.420 nan 0.000 0.271 205 P C -0.515 176.514 177.300 -0.451 0.000 1.244 205 P CA 0.097 62.940 63.100 -0.428 0.000 0.793 205 P CB 0.494 31.749 31.700 -0.740 0.000 0.984 206 K N 0.867 121.063 120.400 -0.340 0.000 2.413 206 K HA 0.453 4.773 4.320 0.001 0.000 0.257 206 K C -1.044 175.429 176.600 -0.210 0.000 0.946 206 K CA -0.343 55.805 56.287 -0.232 0.000 0.823 206 K CB 0.761 33.194 32.500 -0.111 0.000 1.109 206 K HN 0.296 nan 8.250 nan 0.000 0.427 207 S N 3.016 118.457 115.700 -0.432 0.000 2.525 207 S HA 0.522 4.993 4.470 0.001 0.000 0.290 207 S C -1.446 172.839 174.600 -0.526 0.000 1.152 207 S CA -0.602 57.341 58.200 -0.429 0.000 1.072 207 S CB 0.458 63.313 63.200 -0.575 0.000 1.027 207 S HN 0.460 nan 8.310 nan 0.000 0.500 208 W N 1.589 122.620 121.300 -0.448 0.000 2.844 208 W HA 0.586 5.247 4.660 0.001 0.000 0.340 208 W C -1.230 175.021 176.519 -0.448 0.000 1.093 208 W CA -0.698 56.474 57.345 -0.287 0.000 1.212 208 W CB 0.697 30.134 29.460 -0.038 0.000 1.422 208 W HN 0.541 nan 8.180 nan 0.000 0.515 209 Y N 1.148 121.591 120.300 0.238 0.000 2.429 209 Y HA 0.633 5.183 4.550 0.001 0.000 0.342 209 Y C 0.307 176.452 175.900 0.409 0.000 1.004 209 Y CA -0.988 57.315 58.100 0.337 0.000 1.075 209 Y CB 2.422 41.039 38.460 0.262 0.000 1.214 209 Y HN 0.235 nan 8.280 nan 0.000 0.455 210 S N 1.429 117.550 115.700 0.702 0.000 2.541 210 S HA 0.724 5.194 4.470 0.001 0.000 0.280 210 S C -1.652 173.318 174.600 0.616 0.000 1.112 210 S CA -0.608 57.966 58.200 0.623 0.000 0.925 210 S CB 1.092 64.536 63.200 0.406 0.000 1.067 210 S HN 0.389 nan 8.310 nan 0.000 0.479 211 V N 5.995 126.235 119.914 0.544 0.000 2.398 211 V HA 0.449 4.569 4.120 0.001 0.000 0.286 211 V C -2.297 173.951 176.094 0.258 0.000 1.026 211 V CA -2.070 60.441 62.300 0.351 0.000 0.868 211 V CB 1.511 33.448 31.823 0.189 0.000 0.982 211 V HN 0.717 nan 8.190 nan 0.000 0.443 212 P HA 0.087 nan 4.420 nan 0.000 0.264 212 P C -2.053 175.292 177.300 0.075 0.000 1.183 212 P CA -0.804 62.383 63.100 0.144 0.000 0.763 212 P CB 0.166 31.979 31.700 0.187 0.000 0.807 213 P HA -0.249 nan 4.420 nan 0.000 0.217 213 P C 1.280 178.414 177.300 -0.276 0.000 1.151 213 P CA 1.599 64.637 63.100 -0.103 0.000 0.849 213 P CB -0.334 31.332 31.700 -0.056 0.000 0.787 214 E N -1.764 118.311 120.200 -0.209 0.000 2.409 214 E HA -0.203 4.148 4.350 0.001 0.000 0.198 214 E C 0.813 177.216 176.600 -0.328 0.000 1.024 214 E CA 1.052 57.328 56.400 -0.206 0.000 0.861 214 E CB -0.735 28.839 29.700 -0.209 0.000 0.788 214 E HN 0.459 nan 8.360 nan 0.000 0.521 215 H N -0.449 118.655 119.070 0.056 0.000 2.784 215 H HA 0.227 4.784 4.556 0.001 0.000 0.273 215 H C 1.778 177.134 175.328 0.047 0.000 1.112 215 H CA 0.435 56.517 56.048 0.057 0.000 1.162 215 H CB 0.945 30.734 29.762 0.044 0.000 1.586 215 H HN 0.308 nan 8.280 nan 0.000 0.548 216 G N 1.574 110.463 108.800 0.149 0.000 2.442 216 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 216 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 216 G C 1.824 176.811 174.900 0.145 0.000 1.141 216 G CA 0.297 45.451 45.100 0.089 0.000 0.763 216 G HN 0.157 nan 8.290 nan 0.000 0.554 217 K N 0.535 121.105 120.400 0.284 0.000 2.097 217 K HA -0.025 4.295 4.320 0.001 0.000 0.206 217 K C 2.607 179.246 176.600 0.065 0.000 1.049 217 K CA 0.721 57.133 56.287 0.208 0.000 0.933 217 K CB -0.286 32.326 32.500 0.187 0.000 0.717 217 K HN 0.324 nan 8.250 nan 0.000 0.442 218 R N 0.515 121.046 120.500 0.051 0.000 2.073 218 R HA -0.097 4.243 4.340 0.001 0.000 0.234 218 R C 2.384 178.611 176.300 -0.122 0.000 1.134 218 R CA 0.936 57.029 56.100 -0.013 0.000 0.952 218 R CB -0.513 29.805 30.300 0.030 0.000 0.850 218 R HN 0.046 nan 8.270 nan 0.000 0.433 219 L N 1.756 122.863 121.223 -0.193 0.000 2.042 219 L HA -0.180 4.160 4.340 0.001 0.000 0.210 219 L C 1.808 178.448 176.870 -0.384 0.000 1.076 219 L CA 1.841 56.453 54.840 -0.380 0.000 0.749 219 L CB -0.293 41.404 42.059 -0.604 0.000 0.893 219 L HN 0.147 nan 8.230 nan 0.000 0.432 220 E N -0.817 119.200 120.200 -0.305 0.000 2.077 220 E HA -0.230 4.120 4.350 0.001 0.000 0.193 220 E C 2.308 178.846 176.600 -0.104 0.000 0.989 220 E CA 1.206 57.491 56.400 -0.193 0.000 0.800 220 E CB -0.121 29.562 29.700 -0.027 0.000 0.746 220 E HN 0.495 nan 8.360 nan 0.000 0.452 221 R N 0.276 120.715 120.500 -0.101 0.000 2.075 221 R HA -0.127 4.214 4.340 0.001 0.000 0.232 221 R C 2.482 178.655 176.300 -0.211 0.000 1.126 221 R CA 0.725 56.763 56.100 -0.103 0.000 0.963 221 R CB -0.359 29.894 30.300 -0.078 0.000 0.858 221 R HN 0.121 nan 8.270 nan 0.000 0.435 222 L N 0.898 121.938 121.223 -0.306 0.000 1.989 222 L HA -0.151 4.190 4.340 0.001 0.000 0.211 222 L C 2.299 178.800 176.870 -0.615 0.000 1.071 222 L CA 2.089 56.582 54.840 -0.578 0.000 0.749 222 L CB -0.710 41.038 42.059 -0.518 0.000 0.890 222 L HN 0.128 nan 8.230 nan 0.000 0.431 223 A N -0.446 122.238 122.820 -0.227 0.000 1.883 223 A HA -0.311 4.009 4.320 0.001 0.000 0.217 223 A C 2.457 180.237 177.584 0.328 0.000 1.186 223 A CA 2.193 54.326 52.037 0.160 0.000 0.624 223 A CB -0.761 18.310 19.000 0.118 0.000 0.822 223 A HN 0.544 nan 8.150 nan 0.000 0.444 224 K N -0.567 119.959 120.400 0.208 0.000 2.103 224 K HA -0.121 4.199 4.320 0.001 0.000 0.207 224 K C 1.952 178.535 176.600 -0.028 0.000 1.048 224 K CA 1.587 57.968 56.287 0.156 0.000 0.930 224 K CB -0.569 32.000 32.500 0.116 0.000 0.716 224 K HN 0.375 nan 8.250 nan 0.000 0.444 225 G N 0.186 108.870 108.800 -0.193 0.000 2.402 225 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 225 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 225 G C 1.098 175.851 174.900 -0.246 0.000 1.162 225 G CA 0.470 45.397 45.100 -0.288 0.000 0.777 225 G HN 0.253 nan 8.290 nan 0.000 0.539 226 F N -0.171 119.640 119.950 -0.231 0.000 2.259 226 F HA 0.314 4.842 4.527 0.001 0.000 0.298 226 F C 0.787 176.179 175.800 -0.681 0.000 1.088 226 F CA -0.361 57.350 58.000 -0.481 0.000 1.358 226 F CB -0.293 38.350 39.000 -0.594 0.000 1.040 226 F HN 0.003 nan 8.300 nan 0.000 0.505 227 F N 0.757 120.735 119.950 0.047 0.000 2.523 227 F HA 0.343 4.870 4.527 0.001 0.000 0.322 227 F C -1.706 173.937 175.800 -0.262 0.000 1.361 227 F CA -1.960 55.965 58.000 -0.124 0.000 1.151 227 F CB 0.287 39.162 39.000 -0.208 0.000 1.391 227 F HN -0.232 nan 8.300 nan 0.000 0.566 228 P HA -0.088 nan 4.420 nan 0.000 0.219 228 P C 1.773 179.020 177.300 -0.087 0.000 1.150 228 P CA 1.242 64.297 63.100 -0.076 0.000 0.814 228 P CB 0.318 31.985 31.700 -0.054 0.000 0.787 229 G N 0.266 109.028 108.800 -0.063 0.000 2.421 229 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 229 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 229 G C 1.754 176.596 174.900 -0.097 0.000 1.171 229 G CA 0.914 45.986 45.100 -0.048 0.000 0.775 229 G HN 0.220 nan 8.290 nan 0.000 0.543 230 S N 1.176 116.755 115.700 -0.202 0.000 2.368 230 S HA -0.017 4.453 4.470 0.001 0.000 0.225 230 S C 2.784 177.134 174.600 -0.416 0.000 1.030 230 S CA 1.198 59.187 58.200 -0.352 0.000 0.999 230 S CB -0.422 62.377 63.200 -0.668 0.000 0.844 230 S HN 0.577 nan 8.310 nan 0.000 0.459 231 A N 1.121 123.608 122.820 -0.553 0.000 1.972 231 A HA -0.145 4.175 4.320 0.001 0.000 0.219 231 A C 2.105 179.672 177.584 -0.027 0.000 1.169 231 A CA 1.817 53.741 52.037 -0.188 0.000 0.635 231 A CB -0.864 18.087 19.000 -0.082 0.000 0.810 231 A HN 0.434 nan 8.150 nan 0.000 0.446 232 Q N -0.640 119.131 119.800 -0.049 0.000 2.119 232 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 232 Q C 2.474 178.487 176.000 0.022 0.000 0.972 232 Q CA 1.954 57.754 55.803 -0.004 0.000 0.847 232 Q CB -0.486 28.245 28.738 -0.011 0.000 0.903 232 Q HN 0.830 nan 8.270 nan 0.000 0.433 233 S N -1.430 114.284 115.700 0.024 0.000 2.436 233 S HA 0.120 4.590 4.470 0.001 0.000 0.228 233 S C 0.630 175.293 174.600 0.106 0.000 1.014 233 S CA 0.617 58.854 58.200 0.062 0.000 0.950 233 S CB 0.057 63.298 63.200 0.068 0.000 0.784 233 S HN 0.665 nan 8.310 nan 0.000 0.504 234 C N 2.269 121.646 119.300 0.127 0.000 2.716 234 C HA 0.308 4.768 4.460 0.001 0.000 0.366 234 C C 1.307 176.404 174.990 0.178 0.000 1.073 234 C CA -0.990 58.130 59.018 0.169 0.000 1.260 234 C CB 0.722 28.616 27.740 0.256 0.000 1.755 234 C HN 0.685 nan 8.230 nan 0.000 0.475 235 E N 3.884 124.170 120.200 0.143 0.000 2.049 235 E HA -0.170 4.181 4.350 0.001 0.000 0.198 235 E C 1.145 177.847 176.600 0.169 0.000 1.007 235 E CA 1.745 58.233 56.400 0.147 0.000 0.809 235 E CB -0.035 29.728 29.700 0.104 0.000 0.749 235 E HN 0.764 nan 8.360 nan 0.000 0.450 236 A N 1.024 123.910 122.820 0.110 0.000 3.163 236 A HA 0.282 4.603 4.320 0.001 0.000 0.283 236 A C 1.025 178.530 177.584 -0.131 0.000 1.412 236 A CA -0.539 51.516 52.037 0.029 0.000 1.053 236 A CB -1.196 17.838 19.000 0.056 0.000 1.082 236 A HN 0.489 nan 8.150 nan 0.000 0.639 237 F N -1.574 118.240 119.950 -0.228 0.000 2.333 237 F HA -0.073 4.454 4.527 0.001 0.000 0.300 237 F C 1.198 176.718 175.800 -0.467 0.000 1.083 237 F CA 0.851 58.499 58.000 -0.587 0.000 1.395 237 F CB -0.540 38.285 39.000 -0.291 0.000 1.056 237 F HN 0.230 nan 8.300 nan 0.000 0.529 238 L N 0.591 121.213 121.223 -1.002 0.000 2.191 238 L HA -0.128 4.212 4.340 0.001 0.000 0.212 238 L C 2.614 179.387 176.870 -0.161 0.000 1.103 238 L CA 1.055 55.558 54.840 -0.562 0.000 0.769 238 L CB -0.657 41.178 42.059 -0.373 0.000 0.908 238 L HN 0.157 nan 8.230 nan 0.000 0.438 239 R N -0.584 119.836 120.500 -0.134 0.000 2.241 239 R HA -0.150 4.191 4.340 0.001 0.000 0.224 239 R C 1.810 178.174 176.300 0.107 0.000 1.101 239 R CA 0.988 57.099 56.100 0.019 0.000 0.995 239 R CB -0.524 29.806 30.300 0.050 0.000 0.870 239 R HN 0.617 nan 8.270 nan 0.000 0.463 240 H N 0.764 119.859 119.070 0.042 0.000 2.545 240 H HA 0.014 4.570 4.556 0.001 0.000 0.282 240 H C 0.196 175.532 175.328 0.013 0.000 1.020 240 H CA 0.055 56.126 56.048 0.038 0.000 1.243 240 H CB 0.043 29.838 29.762 0.056 0.000 1.377 240 H HN 0.002 nan 8.280 nan 0.000 0.581 241 K N -0.402 120.066 120.400 0.113 0.000 3.148 241 K HA -0.235 4.085 4.320 0.001 0.000 0.267 241 K C 0.095 176.731 176.600 0.060 0.000 0.996 241 K CA 0.629 56.958 56.287 0.069 0.000 0.737 241 K CB -1.078 31.421 32.500 -0.002 0.000 1.308 241 K HN 0.466 nan 8.250 nan 0.000 0.470 242 M N -0.850 118.777 119.600 0.045 0.000 2.306 242 M HA 0.022 4.503 4.480 0.001 0.000 0.292 242 M C -0.110 176.173 176.300 -0.028 0.000 1.018 242 M CA 0.249 55.533 55.300 -0.026 0.000 1.007 242 M CB 1.184 33.722 32.600 -0.103 0.000 1.510 242 M HN 0.003 nan 8.290 nan 0.000 0.537 243 T N 2.665 117.232 114.554 0.021 0.000 2.749 243 T HA 0.607 4.958 4.350 0.001 0.000 0.287 243 T C -0.409 174.450 174.700 0.265 0.000 0.970 243 T CA -0.280 61.846 62.100 0.044 0.000 0.980 243 T CB 1.166 70.008 68.868 -0.043 0.000 0.924 243 T HN 0.107 nan 8.240 nan 0.000 0.456 244 L N 4.568 126.002 121.223 0.352 0.000 2.322 244 L HA 0.682 5.023 4.340 0.001 0.000 0.281 244 L C -0.539 176.709 176.870 0.630 0.000 1.014 244 L CA -0.934 54.219 54.840 0.522 0.000 0.815 244 L CB 1.484 43.808 42.059 0.442 0.000 1.247 244 L HN 0.517 nan 8.230 nan 0.000 0.421 245 I N 1.776 122.759 120.570 0.688 0.000 2.534 245 I HA 0.233 4.403 4.170 0.001 0.000 0.288 245 I C 0.185 176.327 176.117 0.042 0.000 1.077 245 I CA -0.425 61.057 61.300 0.304 0.000 1.051 245 I CB 2.423 40.461 38.000 0.063 0.000 1.234 245 I HN 0.663 nan 8.210 nan 0.000 0.425 246 S N 6.266 121.670 115.700 -0.493 0.000 2.585 246 S HA 0.348 4.819 4.470 0.001 0.000 0.273 246 S C -1.646 172.459 174.600 -0.824 0.000 1.339 246 S CA -0.933 56.468 58.200 -1.330 0.000 1.028 246 S CB 0.919 63.324 63.200 -1.325 0.000 0.906 246 S HN 0.485 nan 8.310 nan 0.000 0.528 247 P HA -0.083 nan 4.420 nan 0.000 0.220 247 P C 1.536 178.625 177.300 -0.351 0.000 1.148 247 P CA 0.914 63.580 63.100 -0.723 0.000 0.803 247 P CB -0.096 31.396 31.700 -0.346 0.000 0.782 248 L N -1.649 119.393 121.223 -0.300 0.000 2.083 248 L HA -0.136 4.204 4.340 0.001 0.000 0.209 248 L C 2.747 179.551 176.870 -0.111 0.000 1.083 248 L CA 1.279 56.035 54.840 -0.140 0.000 0.752 248 L CB -0.727 41.248 42.059 -0.138 0.000 0.899 248 L HN -0.041 nan 8.230 nan 0.000 0.433 249 M N -0.653 118.841 119.600 -0.176 0.000 2.156 249 M HA -0.136 4.344 4.480 0.001 0.000 0.264 249 M C 2.362 178.693 176.300 0.051 0.000 1.067 249 M CA 1.566 56.843 55.300 -0.037 0.000 1.131 249 M CB -0.751 31.765 32.600 -0.140 0.000 1.368 249 M HN 0.242 nan 8.290 nan 0.000 0.416 250 L N -0.224 120.910 121.223 -0.148 0.000 2.042 250 L HA -0.266 4.074 4.340 0.001 0.000 0.210 250 L C 2.584 179.489 176.870 0.059 0.000 1.076 250 L CA 1.449 56.204 54.840 -0.142 0.000 0.749 250 L CB -0.826 40.928 42.059 -0.507 0.000 0.893 250 L HN 0.339 nan 8.230 nan 0.000 0.432 251 K N 0.868 121.333 120.400 0.107 0.000 2.025 251 K HA -0.238 4.083 4.320 0.001 0.000 0.207 251 K C 2.251 178.893 176.600 0.069 0.000 1.049 251 K CA 1.483 57.877 56.287 0.179 0.000 0.933 251 K CB -0.004 32.618 32.500 0.204 0.000 0.714 251 K HN 0.076 nan 8.250 nan 0.000 0.438 252 K N -0.354 120.062 120.400 0.027 0.000 2.074 252 K HA -0.200 4.121 4.320 0.001 0.000 0.209 252 K C 1.156 177.630 176.600 -0.211 0.000 1.048 252 K CA 1.782 58.008 56.287 -0.102 0.000 0.926 252 K CB -0.127 32.297 32.500 -0.127 0.000 0.713 252 K HN 0.238 nan 8.250 nan 0.000 0.444 253 Y N -0.398 119.901 120.300 -0.002 0.000 2.468 253 Y HA 0.226 4.777 4.550 0.001 0.000 0.268 253 Y C 1.049 176.930 175.900 -0.032 0.000 1.177 253 Y CA 0.319 58.410 58.100 -0.015 0.000 1.265 253 Y CB 0.925 39.378 38.460 -0.012 0.000 1.103 253 Y HN 0.346 nan 8.280 nan 0.000 0.522 254 G N 0.824 109.668 108.800 0.073 0.000 2.176 254 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 254 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 254 G C -0.192 174.720 174.900 0.019 0.000 1.024 254 G CA -0.134 44.986 45.100 0.033 0.000 0.755 254 G HN 0.147 nan 8.290 nan 0.000 0.507 255 I N 1.070 121.669 120.570 0.048 0.000 2.337 255 I HA 0.264 4.434 4.170 0.001 0.000 0.291 255 I C -1.786 174.396 176.117 0.108 0.000 1.046 255 I CA -3.158 58.149 61.300 0.011 0.000 1.324 255 I CB 0.425 38.391 38.000 -0.058 0.000 1.409 255 I HN -0.118 nan 8.210 nan 0.000 0.494 256 P HA 0.237 nan 4.420 nan 0.000 0.267 256 P C -0.785 176.666 177.300 0.253 0.000 1.205 256 P CA 0.279 63.400 63.100 0.035 0.000 0.765 256 P CB 0.296 31.890 31.700 -0.177 0.000 0.828 257 F N 0.050 120.047 119.950 0.079 0.000 2.713 257 F HA 0.771 5.298 4.527 0.001 0.000 0.311 257 F C -1.552 174.368 175.800 0.199 0.000 1.141 257 F CA -1.038 57.069 58.000 0.177 0.000 0.939 257 F CB 1.515 40.658 39.000 0.239 0.000 1.325 257 F HN 0.094 nan 8.300 nan 0.000 0.453 258 D N 0.395 120.956 120.400 0.267 0.000 2.531 258 D HA 0.554 5.195 4.640 0.001 0.000 0.244 258 D C -1.749 174.787 176.300 0.394 0.000 1.090 258 D CA -0.518 53.559 54.000 0.130 0.000 0.989 258 D CB 2.680 43.533 40.800 0.088 0.000 1.433 258 D HN 0.794 nan 8.370 nan 0.000 0.492 259 K N -0.566 119.990 120.400 0.260 0.000 2.482 259 K HA 0.809 5.130 4.320 0.001 0.000 0.257 259 K C -1.482 175.142 176.600 0.039 0.000 0.969 259 K CA -1.063 55.352 56.287 0.214 0.000 0.842 259 K CB 2.735 35.418 32.500 0.306 0.000 1.359 259 K HN 0.151 nan 8.250 nan 0.000 0.441 260 V N 0.397 120.280 119.914 -0.052 0.000 3.077 260 V HA 0.423 4.543 4.120 0.001 0.000 0.299 260 V C -1.755 174.234 176.094 -0.174 0.000 1.276 260 V CA -0.256 61.969 62.300 -0.124 0.000 0.993 260 V CB 2.700 34.462 31.823 -0.101 0.000 1.076 260 V HN 0.954 nan 8.190 nan 0.000 0.434 261 T N 5.247 119.653 114.554 -0.246 0.000 2.779 261 T HA 0.413 4.763 4.350 0.001 0.000 0.280 261 T C -0.666 173.939 174.700 -0.157 0.000 0.987 261 T CA -0.122 61.835 62.100 -0.238 0.000 0.966 261 T CB 1.239 69.887 68.868 -0.366 0.000 0.933 261 T HN 0.786 nan 8.240 nan 0.000 0.442 262 Q N 3.221 122.970 119.800 -0.085 0.000 2.274 262 Q HA 0.246 4.586 4.340 0.001 0.000 0.256 262 Q C -0.516 175.395 176.000 -0.150 0.000 0.927 262 Q CA -0.521 55.224 55.803 -0.098 0.000 0.939 262 Q CB 0.758 29.512 28.738 0.028 0.000 1.201 262 Q HN 0.565 nan 8.270 nan 0.000 0.426 263 E N 1.669 121.777 120.200 -0.154 0.000 2.232 263 E HA 0.442 4.793 4.350 0.001 0.000 0.265 263 E C -0.704 175.779 176.600 -0.196 0.000 1.001 263 E CA -0.755 55.552 56.400 -0.154 0.000 0.870 263 E CB 1.320 30.960 29.700 -0.100 0.000 1.175 263 E HN 0.774 nan 8.360 nan 0.000 0.407 264 A N 0.197 122.905 122.820 -0.186 0.000 2.565 264 A HA 0.334 4.654 4.320 0.001 0.000 0.237 264 A C 1.188 178.633 177.584 -0.231 0.000 1.053 264 A CA 1.119 53.011 52.037 -0.242 0.000 0.755 264 A CB -0.643 18.274 19.000 -0.139 0.000 0.980 264 A HN 0.852 nan 8.150 nan 0.000 0.506 265 G N 1.420 109.986 108.800 -0.391 0.000 2.176 265 G HA2 -0.180 3.780 3.960 0.001 0.000 0.253 265 G HA3 -0.180 3.780 3.960 0.001 0.000 0.253 265 G C -0.103 174.715 174.900 -0.137 0.000 0.979 265 G CA 0.500 45.490 45.100 -0.184 0.000 0.641 265 G HN 0.918 nan 8.290 nan 0.000 0.530 266 E N -0.691 119.307 120.200 -0.337 0.000 2.227 266 E HA 0.649 4.999 4.350 0.001 0.000 0.268 266 E C -0.818 175.653 176.600 -0.215 0.000 0.907 266 E CA -0.924 55.368 56.400 -0.179 0.000 0.786 266 E CB 1.317 30.931 29.700 -0.143 0.000 1.191 266 E HN 0.125 nan 8.360 nan 0.000 0.411 267 F N 1.847 121.854 119.950 0.095 0.000 2.399 267 F HA 0.347 4.875 4.527 0.001 0.000 0.334 267 F C 0.342 176.140 175.800 -0.004 0.000 1.097 267 F CA -0.696 57.400 58.000 0.159 0.000 1.076 267 F CB 0.864 40.044 39.000 0.300 0.000 1.162 267 F HN 0.129 nan 8.300 nan 0.000 0.495 268 M N 4.633 124.293 119.600 0.101 0.000 2.436 268 M HA 0.450 4.930 4.480 0.001 0.000 0.331 268 M C -0.838 175.429 176.300 -0.056 0.000 1.135 268 M CA -0.718 54.466 55.300 -0.193 0.000 0.987 268 M CB 1.908 34.011 32.600 -0.828 0.000 1.687 268 M HN 0.284 nan 8.290 nan 0.000 0.445 269 I N 2.403 122.914 120.570 -0.099 0.000 2.389 269 I HA 0.339 4.510 4.170 0.001 0.000 0.288 269 I C 0.452 176.362 176.117 -0.344 0.000 0.999 269 I CA -0.377 60.845 61.300 -0.130 0.000 1.129 269 I CB 1.670 39.586 38.000 -0.140 0.000 1.288 269 I HN 0.692 nan 8.210 nan 0.000 0.444 270 T N 3.560 117.899 114.554 -0.359 0.000 2.902 270 T HA 0.709 5.060 4.350 0.001 0.000 0.283 270 T C -0.530 173.858 174.700 -0.521 0.000 1.009 270 T CA -0.310 61.572 62.100 -0.364 0.000 1.051 270 T CB 1.108 69.715 68.868 -0.435 0.000 0.999 270 T HN 0.134 nan 8.240 nan 0.000 0.474 271 F N 1.666 121.471 119.950 -0.243 0.000 2.483 271 F HA 0.543 5.071 4.527 0.001 0.000 0.329 271 F C -2.174 173.288 175.800 -0.564 0.000 1.064 271 F CA -2.829 54.860 58.000 -0.518 0.000 0.986 271 F CB 1.024 39.849 39.000 -0.291 0.000 1.218 271 F HN 0.376 nan 8.300 nan 0.000 0.484 272 P HA -0.107 nan 4.420 nan 0.000 0.258 272 P C -0.508 176.654 177.300 -0.231 0.000 1.172 272 P CA 0.906 63.644 63.100 -0.604 0.000 0.762 272 P CB -0.192 30.775 31.700 -1.221 0.000 0.764 273 Y N 1.856 122.052 120.300 -0.173 0.000 4.490 273 Y HA -0.225 4.326 4.550 0.001 0.000 0.233 273 Y C 0.576 176.409 175.900 -0.111 0.000 1.101 273 Y CA 1.230 59.278 58.100 -0.087 0.000 2.010 273 Y CB -1.677 36.875 38.460 0.154 0.000 1.622 273 Y HN 0.475 nan 8.280 nan 0.000 0.675 274 G N 1.311 110.044 108.800 -0.112 0.000 2.457 274 G HA2 0.373 4.334 3.960 0.001 0.000 0.316 274 G HA3 0.373 4.334 3.960 0.001 0.000 0.316 274 G C -0.677 174.270 174.900 0.079 0.000 1.030 274 G CA -0.368 44.740 45.100 0.014 0.000 1.073 274 G HN 0.325 nan 8.290 nan 0.000 0.430 275 Y N 3.513 123.854 120.300 0.068 0.000 2.511 275 Y HA 0.219 4.769 4.550 0.001 0.000 0.332 275 Y C 1.340 177.527 175.900 0.478 0.000 1.177 275 Y CA 0.412 58.613 58.100 0.169 0.000 1.422 275 Y CB 0.620 39.152 38.460 0.120 0.000 1.271 275 Y HN 0.661 nan 8.280 nan 0.000 0.550 276 H N 0.796 120.097 119.070 0.384 0.000 3.012 276 H HA 0.912 5.468 4.556 0.001 0.000 0.367 276 H C -1.676 173.519 175.328 -0.221 0.000 1.211 276 H CA -1.358 54.801 56.048 0.185 0.000 1.139 276 H CB 1.331 31.294 29.762 0.335 0.000 1.838 276 H HN 0.672 nan 8.280 nan 0.000 0.550 277 A N 0.455 122.923 122.820 -0.588 0.000 2.602 277 A HA 0.892 5.212 4.320 0.001 0.000 0.290 277 A C -0.472 176.415 177.584 -1.162 0.000 1.114 277 A CA -0.262 51.179 52.037 -0.995 0.000 0.683 277 A CB 1.891 19.848 19.000 -1.738 0.000 1.281 277 A HN 1.398 nan 8.150 nan 0.000 0.416 278 G N -1.323 106.350 108.800 -1.879 0.000 2.341 278 G HA2 0.729 4.689 3.960 0.001 0.000 0.299 278 G HA3 0.729 4.689 3.960 0.001 0.000 0.299 278 G C -1.367 172.864 174.900 -1.115 0.000 1.274 278 G CA 0.236 44.410 45.100 -1.544 0.000 0.853 278 G HN 2.118 nan 8.290 nan 0.000 0.493 279 F N -1.293 118.176 119.950 -0.801 0.000 2.678 279 F HA 0.712 5.239 4.527 0.001 0.000 0.308 279 F C -1.150 174.505 175.800 -0.243 0.000 1.118 279 F CA -1.567 56.068 58.000 -0.608 0.000 0.959 279 F CB 1.164 39.470 39.000 -1.158 0.000 1.305 279 F HN 0.359 nan 8.300 nan 0.000 0.443 280 N N 1.154 119.851 118.700 -0.006 0.000 2.479 280 N HA 0.207 4.947 4.740 0.001 0.000 0.285 280 N C 0.431 176.211 175.510 0.450 0.000 1.075 280 N CA -0.472 52.644 53.050 0.109 0.000 0.967 280 N CB 1.120 39.623 38.487 0.026 0.000 1.137 280 N HN 0.855 nan 8.380 nan 0.000 0.472 281 H N 0.412 119.642 119.070 0.266 0.000 2.470 281 H HA 0.090 4.647 4.556 0.001 0.000 0.289 281 H C 1.129 176.739 175.328 0.470 0.000 1.033 281 H CA 0.226 56.544 56.048 0.449 0.000 1.331 281 H CB 0.750 30.668 29.762 0.260 0.000 1.414 281 H HN 0.690 nan 8.280 nan 0.000 0.545 282 G N -0.071 109.018 108.800 0.481 0.000 2.348 282 G HA2 0.121 4.081 3.960 0.001 0.000 0.296 282 G HA3 0.121 4.081 3.960 0.001 0.000 0.296 282 G C -1.739 173.395 174.900 0.390 0.000 1.258 282 G CA -0.956 44.401 45.100 0.429 0.000 0.868 282 G HN 0.073 nan 8.290 nan 0.000 0.488 283 F N 2.970 123.083 119.950 0.272 0.000 2.590 283 F HA 0.462 4.989 4.527 0.001 0.000 0.389 283 F C 0.388 176.357 175.800 0.283 0.000 1.049 283 F CA -0.277 57.910 58.000 0.312 0.000 1.199 283 F CB -0.096 39.083 39.000 0.298 0.000 1.058 283 F HN 0.810 nan 8.300 nan 0.000 0.556 284 N N 4.549 122.987 118.700 -0.437 0.000 3.020 284 N HA 0.431 5.171 4.740 0.001 0.000 0.248 284 N C -2.013 173.030 175.510 -0.778 0.000 1.480 284 N CA -0.897 51.807 53.050 -0.577 0.000 0.874 284 N CB 1.435 39.752 38.487 -0.284 0.000 1.433 284 N HN 0.638 nan 8.380 nan 0.000 0.530 285 C N 0.563 119.224 119.300 -1.065 0.000 2.516 285 C HA 0.928 5.388 4.460 0.001 0.000 0.338 285 C C -0.922 173.647 174.990 -0.703 0.000 1.132 285 C CA -0.039 58.324 59.018 -1.092 0.000 1.310 285 C CB -0.269 26.494 27.740 -1.628 0.000 1.898 285 C HN 0.968 nan 8.230 nan 0.000 0.452 286 A N 4.387 126.960 122.820 -0.410 0.000 2.355 286 A HA 0.854 5.175 4.320 0.001 0.000 0.324 286 A C -0.925 176.683 177.584 0.040 0.000 1.117 286 A CA -0.404 51.521 52.037 -0.187 0.000 0.785 286 A CB 1.196 20.101 19.000 -0.158 0.000 1.254 286 A HN 0.917 nan 8.150 nan 0.000 0.453 287 E N 0.574 120.867 120.200 0.156 0.000 2.212 287 E HA 0.631 4.982 4.350 0.001 0.000 0.268 287 E C -0.941 175.827 176.600 0.281 0.000 0.902 287 E CA -0.366 56.214 56.400 0.299 0.000 0.779 287 E CB 1.545 31.546 29.700 0.503 0.000 1.172 287 E HN 0.635 nan 8.360 nan 0.000 0.409 288 S N 2.203 118.084 115.700 0.302 0.000 2.579 288 S HA 0.666 5.136 4.470 0.001 0.000 0.272 288 S C -1.393 173.297 174.600 0.151 0.000 1.141 288 S CA -0.325 58.017 58.200 0.236 0.000 0.843 288 S CB 2.157 65.490 63.200 0.222 0.000 1.122 288 S HN 0.517 nan 8.310 nan 0.000 0.468 289 T N 1.837 116.441 114.554 0.083 0.000 2.749 289 T HA 0.460 4.811 4.350 0.001 0.000 0.310 289 T C -1.562 173.146 174.700 0.014 0.000 1.496 289 T CA -0.651 61.443 62.100 -0.010 0.000 1.006 289 T CB 0.984 69.817 68.868 -0.058 0.000 1.457 289 T HN 0.739 nan 8.240 nan 0.000 0.497 290 N N 0.385 119.053 118.700 -0.053 0.000 2.495 290 N HA 0.776 5.517 4.740 0.001 0.000 0.280 290 N C -0.834 174.655 175.510 -0.035 0.000 1.168 290 N CA -0.494 52.501 53.050 -0.093 0.000 0.978 290 N CB 0.843 39.222 38.487 -0.179 0.000 1.191 290 N HN 0.541 nan 8.380 nan 0.000 0.497 291 F N -1.811 117.996 119.950 -0.238 0.000 2.745 291 F HA 0.886 5.413 4.527 0.001 0.000 0.316 291 F C -1.555 174.014 175.800 -0.384 0.000 1.155 291 F CA -1.263 56.559 58.000 -0.297 0.000 0.937 291 F CB 0.792 39.634 39.000 -0.263 0.000 1.361 291 F HN 0.474 nan 8.300 nan 0.000 0.472 292 A N 0.406 123.082 122.820 -0.240 0.000 2.485 292 A HA 0.934 5.255 4.320 0.001 0.000 0.292 292 A C -0.678 176.790 177.584 -0.193 0.000 1.147 292 A CA -0.206 51.613 52.037 -0.364 0.000 0.750 292 A CB 1.460 20.161 19.000 -0.498 0.000 1.331 292 A HN 1.454 nan 8.150 nan 0.000 0.419 293 T N -2.316 112.185 114.554 -0.087 0.000 2.831 293 T HA 0.521 4.871 4.350 0.001 0.000 0.287 293 T C 0.736 175.449 174.700 0.022 0.000 1.070 293 T CA -0.656 61.407 62.100 -0.062 0.000 1.010 293 T CB 1.287 70.106 68.868 -0.081 0.000 1.264 293 T HN 0.533 nan 8.240 nan 0.000 0.532 294 R N -0.291 120.161 120.500 -0.079 0.000 2.096 294 R HA 0.001 4.341 4.340 0.001 0.000 0.235 294 R C 2.670 178.944 176.300 -0.044 0.000 1.127 294 R CA 1.467 57.466 56.100 -0.168 0.000 0.968 294 R CB -0.310 29.888 30.300 -0.171 0.000 0.861 294 R HN 0.647 nan 8.270 nan 0.000 0.440 295 R N -0.033 120.498 120.500 0.052 0.000 2.127 295 R HA -0.213 4.127 4.340 0.001 0.000 0.238 295 R C 1.848 178.270 176.300 0.203 0.000 1.134 295 R CA 1.717 57.886 56.100 0.114 0.000 0.975 295 R CB -0.348 30.035 30.300 0.139 0.000 0.865 295 R HN 0.391 nan 8.270 nan 0.000 0.447 296 W N 1.026 122.363 121.300 0.063 0.000 2.392 296 W HA -0.106 4.554 4.660 0.001 0.000 0.279 296 W C 1.293 177.811 176.519 -0.003 0.000 1.225 296 W CA 1.103 58.468 57.345 0.033 0.000 1.233 296 W CB -0.116 29.335 29.460 -0.016 0.000 1.122 296 W HN 0.061 nan 8.180 nan 0.000 0.561 297 I N 0.706 120.995 120.570 -0.468 0.000 2.208 297 I HA -0.313 3.857 4.170 0.001 0.000 0.245 297 I C 2.368 178.058 176.117 -0.711 0.000 1.097 297 I CA 1.987 62.794 61.300 -0.821 0.000 1.363 297 I CB -0.650 37.111 38.000 -0.398 0.000 1.051 297 I HN -0.048 nan 8.210 nan 0.000 0.413 298 E N 0.482 120.431 120.200 -0.419 0.000 2.110 298 E HA -0.216 4.134 4.350 0.001 0.000 0.193 298 E C 2.007 178.357 176.600 -0.418 0.000 0.988 298 E CA 1.600 57.774 56.400 -0.377 0.000 0.804 298 E CB -0.273 29.241 29.700 -0.309 0.000 0.745 298 E HN 0.472 nan 8.360 nan 0.000 0.458 299 Y N -0.481 119.546 120.300 -0.455 0.000 2.181 299 Y HA -0.074 4.476 4.550 0.001 0.000 0.288 299 Y C 2.373 178.016 175.900 -0.429 0.000 1.146 299 Y CA 1.438 59.322 58.100 -0.360 0.000 1.164 299 Y CB -0.874 37.460 38.460 -0.210 0.000 0.982 299 Y HN 0.185 nan 8.280 nan 0.000 0.515 300 G N 0.010 108.354 108.800 -0.760 0.000 2.446 300 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 300 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 300 G C 1.612 176.343 174.900 -0.281 0.000 1.168 300 G CA 1.162 45.892 45.100 -0.617 0.000 0.771 300 G HN 0.330 nan 8.290 nan 0.000 0.551 301 K N -0.003 120.197 120.400 -0.333 0.000 2.097 301 K HA -0.058 4.263 4.320 0.001 0.000 0.206 301 K C 2.526 179.122 176.600 -0.006 0.000 1.049 301 K CA 1.312 57.539 56.287 -0.099 0.000 0.933 301 K CB -0.074 32.314 32.500 -0.186 0.000 0.717 301 K HN 0.364 nan 8.250 nan 0.000 0.442 302 Q N -0.085 119.656 119.800 -0.098 0.000 2.356 302 Q HA 0.208 4.549 4.340 0.001 0.000 0.205 302 Q C -0.060 175.914 176.000 -0.043 0.000 0.901 302 Q CA -0.335 55.422 55.803 -0.077 0.000 0.938 302 Q CB 0.807 29.445 28.738 -0.167 0.000 1.081 302 Q HN 0.186 nan 8.270 nan 0.000 0.517 303 A N 1.256 124.073 122.820 -0.006 0.000 2.567 303 A HA 0.132 4.452 4.320 0.001 0.000 0.240 303 A C 0.164 177.789 177.584 0.067 0.000 1.053 303 A CA 0.065 52.138 52.037 0.059 0.000 0.755 303 A CB 0.260 19.331 19.000 0.119 0.000 0.978 303 A HN 0.093 nan 8.150 nan 0.000 0.507 304 V N 5.126 125.089 119.914 0.081 0.000 2.385 304 V HA 0.242 4.363 4.120 0.001 0.000 0.269 304 V C 0.394 176.548 176.094 0.101 0.000 1.043 304 V CA 0.043 62.393 62.300 0.084 0.000 0.906 304 V CB 0.405 32.279 31.823 0.086 0.000 0.995 304 V HN 0.698 nan 8.190 nan 0.000 0.467 305 L N 3.992 125.272 121.223 0.095 0.000 2.352 305 L HA 0.490 4.830 4.340 0.001 0.000 0.269 305 L C 0.449 177.380 176.870 0.102 0.000 1.034 305 L CA -0.533 54.368 54.840 0.102 0.000 0.806 305 L CB 1.586 43.708 42.059 0.103 0.000 1.244 305 L HN 0.688 nan 8.230 nan 0.000 0.447 306 C N 1.095 120.463 119.300 0.113 0.000 2.651 306 C HA 0.094 4.555 4.460 0.001 0.000 0.410 306 C C 1.747 176.817 174.990 0.133 0.000 1.372 306 C CA -0.113 58.987 59.018 0.138 0.000 1.707 306 C CB -0.373 27.478 27.740 0.186 0.000 2.501 306 C HN 0.936 nan 8.230 nan 0.000 0.598 307 S N 3.611 119.391 115.700 0.132 0.000 2.439 307 S HA -0.110 4.361 4.470 0.001 0.000 0.224 307 S C 1.673 176.340 174.600 0.111 0.000 1.029 307 S CA 0.996 59.262 58.200 0.109 0.000 0.946 307 S CB -0.754 62.503 63.200 0.096 0.000 0.797 307 S HN 1.082 nan 8.310 nan 0.000 0.504 308 C N 1.384 120.772 119.300 0.147 0.000 2.594 308 C HA 0.443 4.904 4.460 0.001 0.000 0.265 308 C C 1.042 176.083 174.990 0.085 0.000 1.351 308 C CA -0.987 58.103 59.018 0.120 0.000 1.744 308 C CB -1.110 26.722 27.740 0.154 0.000 1.890 308 C HN 0.285 nan 8.230 nan 0.000 0.551 309 R N 1.056 121.611 120.500 0.091 0.000 2.668 309 R HA 0.652 4.993 4.340 0.001 0.000 0.279 309 R C -0.044 176.291 176.300 0.059 0.000 0.976 309 R CA -0.030 56.102 56.100 0.054 0.000 0.978 309 R CB 0.938 31.260 30.300 0.037 0.000 1.133 309 R HN 0.331 nan 8.270 nan 0.000 0.484 310 K N 0.682 121.109 120.400 0.045 0.000 2.174 310 K HA 0.152 4.473 4.320 0.001 0.000 0.275 310 K C 0.165 176.795 176.600 0.049 0.000 1.015 310 K CA -0.027 56.288 56.287 0.046 0.000 0.933 310 K CB 0.312 32.834 32.500 0.037 0.000 1.025 310 K HN 0.845 nan 8.250 nan 0.000 0.463 311 D N 0.245 120.677 120.400 0.053 0.000 2.800 311 D HA -0.121 4.520 4.640 0.001 0.000 0.232 311 D C 0.030 176.368 176.300 0.063 0.000 1.137 311 D CA 0.690 54.723 54.000 0.055 0.000 0.718 311 D CB -1.053 39.775 40.800 0.047 0.000 1.084 311 D HN 0.597 nan 8.370 nan 0.000 0.432 312 M N -0.252 119.391 119.600 0.072 0.000 2.198 312 M HA 0.195 4.676 4.480 0.001 0.000 0.315 312 M C 0.872 177.221 176.300 0.082 0.000 1.134 312 M CA -0.387 54.963 55.300 0.083 0.000 1.171 312 M CB 0.492 33.152 32.600 0.099 0.000 1.413 312 M HN -0.142 nan 8.290 nan 0.000 0.467 313 V N 2.629 122.593 119.914 0.084 0.000 2.446 313 V HA 0.104 4.225 4.120 0.001 0.000 0.276 313 V C 0.428 176.584 176.094 0.102 0.000 1.030 313 V CA 0.070 62.420 62.300 0.083 0.000 1.033 313 V CB -0.154 31.712 31.823 0.070 0.000 0.993 313 V HN 0.677 nan 8.190 nan 0.000 0.477 314 K N 6.020 126.486 120.400 0.108 0.000 2.613 314 K HA 0.538 4.858 4.320 0.001 0.000 0.248 314 K C -1.227 175.463 176.600 0.150 0.000 0.959 314 K CA -0.618 55.745 56.287 0.128 0.000 0.855 314 K CB 1.306 33.874 32.500 0.113 0.000 1.143 314 K HN 0.593 nan 8.250 nan 0.000 0.437 315 I N 2.791 123.476 120.570 0.192 0.000 2.331 315 I HA 0.073 4.243 4.170 0.001 0.000 0.292 315 I C 0.426 176.706 176.117 0.272 0.000 0.998 315 I CA -0.475 60.971 61.300 0.242 0.000 1.267 315 I CB 1.797 39.982 38.000 0.309 0.000 1.386 315 I HN 0.570 nan 8.210 nan 0.000 0.476 316 S N 6.806 122.662 115.700 0.261 0.000 2.515 316 S HA 0.077 4.548 4.470 0.001 0.000 0.285 316 S C 1.160 175.990 174.600 0.384 0.000 1.265 316 S CA -0.416 57.955 58.200 0.284 0.000 1.079 316 S CB 0.399 63.736 63.200 0.228 0.000 0.877 316 S HN 0.511 nan 8.310 nan 0.000 0.493 317 M N 3.786 123.630 119.600 0.407 0.000 2.541 317 M HA 0.045 4.525 4.480 0.001 0.000 0.252 317 M C 1.457 177.956 176.300 0.331 0.000 1.125 317 M CA 0.506 56.030 55.300 0.373 0.000 1.091 317 M CB -1.545 31.142 32.600 0.145 0.000 1.420 317 M HN 0.742 nan 8.290 nan 0.000 0.486 318 D N 0.538 121.212 120.400 0.457 0.000 2.126 318 D HA -0.187 4.453 4.640 0.001 0.000 0.190 318 D C 2.004 178.468 176.300 0.274 0.000 1.001 318 D CA 1.523 55.828 54.000 0.508 0.000 0.841 318 D CB 0.302 41.381 40.800 0.465 0.000 0.949 318 D HN 0.107 nan 8.370 nan 0.000 0.446 319 V N -0.700 119.294 119.914 0.134 0.000 2.407 319 V HA -0.215 3.905 4.120 0.001 0.000 0.248 319 V C 1.691 177.717 176.094 -0.113 0.000 1.055 319 V CA 1.662 63.920 62.300 -0.071 0.000 1.049 319 V CB -0.524 31.176 31.823 -0.205 0.000 0.662 319 V HN 0.270 nan 8.190 nan 0.000 0.455 320 F N -0.611 119.425 119.950 0.143 0.000 2.163 320 F HA -0.047 4.481 4.527 0.001 0.000 0.297 320 F C 2.287 178.167 175.800 0.135 0.000 1.094 320 F CA 1.777 59.911 58.000 0.224 0.000 1.290 320 F CB -0.617 38.474 39.000 0.151 0.000 1.017 320 F HN 0.018 nan 8.300 nan 0.000 0.483 321 V N 0.042 120.034 119.914 0.130 0.000 2.307 321 V HA -0.238 3.882 4.120 0.001 0.000 0.245 321 V C 2.430 178.582 176.094 0.095 0.000 1.045 321 V CA 1.635 63.932 62.300 -0.006 0.000 1.024 321 V CB -0.647 30.964 31.823 -0.355 0.000 0.651 321 V HN 0.220 nan 8.190 nan 0.000 0.449 322 R N 0.050 120.556 120.500 0.009 0.000 2.096 322 R HA -0.240 4.101 4.340 0.001 0.000 0.240 322 R C 2.476 178.662 176.300 -0.189 0.000 1.139 322 R CA 2.199 58.139 56.100 -0.266 0.000 0.952 322 R CB -0.266 29.790 30.300 -0.406 0.000 0.854 322 R HN 0.485 nan 8.270 nan 0.000 0.436 323 K N -0.642 119.649 120.400 -0.181 0.000 2.044 323 K HA -0.067 4.253 4.320 0.001 0.000 0.204 323 K C 1.436 177.776 176.600 -0.433 0.000 1.049 323 K CA 1.291 57.352 56.287 -0.377 0.000 0.945 323 K CB 0.111 32.258 32.500 -0.588 0.000 0.724 323 K HN 0.052 nan 8.250 nan 0.000 0.440 324 F N 0.122 120.073 119.950 0.002 0.000 2.717 324 F HA 0.215 4.743 4.527 0.001 0.000 0.295 324 F C 0.638 176.436 175.800 -0.004 0.000 1.117 324 F CA -0.109 57.901 58.000 0.016 0.000 1.361 324 F CB 0.744 39.780 39.000 0.060 0.000 1.112 324 F HN -0.091 nan 8.300 nan 0.000 0.594 325 Q N 0.853 120.731 119.800 0.131 0.000 2.506 325 Q HA 0.159 4.500 4.340 0.001 0.000 0.380 325 Q C -1.967 174.078 176.000 0.076 0.000 0.867 325 Q CA -1.364 54.483 55.803 0.074 0.000 1.093 325 Q CB 0.741 29.492 28.738 0.021 0.000 1.388 325 Q HN 0.079 nan 8.270 nan 0.000 0.400 326 P HA -0.231 nan 4.420 nan 0.000 0.218 326 P C 1.104 178.459 177.300 0.091 0.000 1.149 326 P CA 1.379 64.501 63.100 0.037 0.000 0.817 326 P CB 0.313 31.996 31.700 -0.029 0.000 0.785 327 E N 1.015 121.255 120.200 0.068 0.000 2.347 327 E HA -0.142 4.208 4.350 0.001 0.000 0.196 327 E C 1.499 178.152 176.600 0.089 0.000 1.008 327 E CA 0.811 57.251 56.400 0.068 0.000 0.852 327 E CB -0.475 29.249 29.700 0.040 0.000 0.783 327 E HN 0.276 nan 8.360 nan 0.000 0.505 328 R N -1.023 119.543 120.500 0.110 0.000 2.397 328 R HA 0.141 4.482 4.340 0.001 0.000 0.241 328 R C 1.561 177.981 176.300 0.199 0.000 0.914 328 R CA 0.016 56.187 56.100 0.117 0.000 1.071 328 R CB -0.182 30.157 30.300 0.065 0.000 1.116 328 R HN 0.073 nan 8.270 nan 0.000 0.524 329 Y N 2.106 122.475 120.300 0.115 0.000 2.145 329 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 329 Y C 2.174 178.216 175.900 0.237 0.000 1.145 329 Y CA 1.684 59.908 58.100 0.207 0.000 1.148 329 Y CB 0.127 38.671 38.460 0.141 0.000 0.981 329 Y HN -0.156 nan 8.280 nan 0.000 0.507 330 K N -0.292 120.212 120.400 0.174 0.000 2.026 330 K HA -0.206 4.114 4.320 0.001 0.000 0.208 330 K C 2.106 178.705 176.600 -0.001 0.000 1.048 330 K CA 1.531 57.851 56.287 0.055 0.000 0.929 330 K CB -0.492 32.067 32.500 0.097 0.000 0.713 330 K HN 0.362 nan 8.250 nan 0.000 0.439 331 L N 0.240 121.494 121.223 0.051 0.000 2.012 331 L HA -0.179 4.162 4.340 0.001 0.000 0.210 331 L C 2.066 178.963 176.870 0.045 0.000 1.073 331 L CA 1.850 56.714 54.840 0.041 0.000 0.748 331 L CB -0.551 41.547 42.059 0.064 0.000 0.891 331 L HN 0.426 nan 8.230 nan 0.000 0.431 332 W N 0.524 121.754 121.300 -0.116 0.000 2.358 332 W HA -0.241 4.419 4.660 0.001 0.000 0.303 332 W C 2.527 178.937 176.519 -0.183 0.000 1.208 332 W CA 1.887 59.150 57.345 -0.136 0.000 1.274 332 W CB -0.173 29.210 29.460 -0.127 0.000 1.138 332 W HN -0.010 nan 8.180 nan 0.000 0.515 333 K N 0.526 120.688 120.400 -0.396 0.000 2.147 333 K HA -0.040 4.280 4.320 0.001 0.000 0.205 333 K C 2.005 178.367 176.600 -0.397 0.000 1.049 333 K CA 1.594 57.523 56.287 -0.595 0.000 0.936 333 K CB -0.668 31.529 32.500 -0.504 0.000 0.722 333 K HN 0.119 nan 8.250 nan 0.000 0.446 334 A N -0.805 121.866 122.820 -0.248 0.000 2.238 334 A HA 0.273 4.594 4.320 0.001 0.000 0.208 334 A C 1.245 178.728 177.584 -0.168 0.000 1.177 334 A CA 0.716 52.652 52.037 -0.169 0.000 0.804 334 A CB -0.466 18.476 19.000 -0.097 0.000 0.823 334 A HN 0.401 nan 8.150 nan 0.000 0.482 335 G N -0.422 108.242 108.800 -0.226 0.000 2.147 335 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 335 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 335 G C 0.462 175.307 174.900 -0.091 0.000 1.005 335 G CA 0.619 45.609 45.100 -0.183 0.000 0.713 335 G HN 0.548 nan 8.290 nan 0.000 0.515 336 K N -0.183 120.182 120.400 -0.058 0.000 2.478 336 K HA 0.136 4.457 4.320 0.001 0.000 0.205 336 K C -0.161 176.447 176.600 0.013 0.000 1.033 336 K CA -0.451 55.823 56.287 -0.022 0.000 1.091 336 K CB 0.755 33.241 32.500 -0.022 0.000 0.844 336 K HN 0.226 nan 8.250 nan 0.000 0.507 337 D N 2.518 122.950 120.400 0.053 0.000 2.374 337 D HA 0.004 4.645 4.640 0.001 0.000 0.240 337 D C 0.118 176.443 176.300 0.041 0.000 1.229 337 D CA -0.022 54.029 54.000 0.083 0.000 0.895 337 D CB 0.519 41.441 40.800 0.203 0.000 1.046 337 D HN 0.165 nan 8.370 nan 0.000 0.498 338 N N 1.598 120.302 118.700 0.007 0.000 2.276 338 N HA -0.033 4.707 4.740 0.001 0.000 0.212 338 N C -0.170 175.316 175.510 -0.039 0.000 1.127 338 N CA -0.384 52.656 53.050 -0.017 0.000 0.834 338 N CB -0.304 38.172 38.487 -0.019 0.000 1.014 338 N HN 0.054 nan 8.380 nan 0.000 0.491 339 T N 0.969 115.496 114.554 -0.045 0.000 2.849 339 T HA 0.035 4.385 4.350 0.001 0.000 0.289 339 T C 0.164 174.794 174.700 -0.116 0.000 1.010 339 T CA 0.110 62.162 62.100 -0.080 0.000 1.161 339 T CB 0.717 69.527 68.868 -0.097 0.000 0.989 339 T HN -0.026 nan 8.240 nan 0.000 0.523 340 V N 5.669 125.507 119.914 -0.126 0.000 2.394 340 V HA 0.335 4.455 4.120 0.001 0.000 0.282 340 V C 0.587 176.546 176.094 -0.225 0.000 1.031 340 V CA -0.808 61.395 62.300 -0.162 0.000 0.881 340 V CB 1.225 32.975 31.823 -0.122 0.000 0.982 340 V HN 0.754 nan 8.190 nan 0.000 0.451 341 I N 4.016 124.382 120.570 -0.340 0.000 2.496 341 I HA 0.166 4.337 4.170 0.001 0.000 0.285 341 I C 0.138 175.969 176.117 -0.477 0.000 1.080 341 I CA 0.147 61.158 61.300 -0.480 0.000 1.404 341 I CB 0.707 38.227 38.000 -0.800 0.000 1.403 341 I HN 0.583 nan 8.210 nan 0.000 0.539 342 D N 6.039 126.243 120.400 -0.326 0.000 2.412 342 D HA 0.121 4.762 4.640 0.001 0.000 0.224 342 D C 0.974 177.193 176.300 -0.136 0.000 1.093 342 D CA -0.238 53.636 54.000 -0.211 0.000 0.850 342 D CB 0.597 41.341 40.800 -0.093 0.000 1.046 342 D HN 0.404 nan 8.370 nan 0.000 0.507 343 H N 1.938 121.042 119.070 0.056 0.000 2.545 343 H HA -0.058 4.498 4.556 0.001 0.000 0.282 343 H C 1.653 177.076 175.328 0.158 0.000 1.020 343 H CA 1.405 57.549 56.048 0.160 0.000 1.243 343 H CB 0.004 29.857 29.762 0.151 0.000 1.377 343 H HN 0.492 nan 8.280 nan 0.000 0.581 344 T N -1.515 113.148 114.554 0.181 0.000 3.043 344 T HA 0.070 4.420 4.350 0.001 0.000 0.263 344 T C 1.067 175.932 174.700 0.275 0.000 1.094 344 T CA -0.068 62.115 62.100 0.139 0.000 1.127 344 T CB -0.214 68.686 68.868 0.053 0.000 0.905 344 T HN 0.023 nan 8.240 nan 0.000 0.490 345 L N 3.405 124.745 121.223 0.196 0.000 2.367 345 L HA 0.374 4.715 4.340 0.001 0.000 0.275 345 L C -1.973 174.910 176.870 0.021 0.000 1.129 345 L CA -2.385 52.527 54.840 0.119 0.000 0.839 345 L CB 0.641 42.723 42.059 0.038 0.000 1.133 345 L HN 0.097 nan 8.230 nan 0.000 0.453 346 P HA 0.039 nan 4.420 nan 0.000 0.274 346 P C -0.267 176.947 177.300 -0.143 0.000 1.256 346 P CA -0.472 62.444 63.100 -0.306 0.000 0.795 346 P CB 0.614 32.232 31.700 -0.137 0.000 1.038 347 T N 1.700 116.177 114.554 -0.129 0.000 2.930 347 T HA 0.119 4.470 4.350 0.001 0.000 0.306 347 T C -1.173 173.516 174.700 -0.018 0.000 1.045 347 T CA -1.505 60.575 62.100 -0.033 0.000 1.134 347 T CB -0.249 68.623 68.868 0.007 0.000 0.961 347 T HN 0.309 nan 8.240 nan 0.000 0.545 348 P HA -0.089 nan 4.420 nan 0.000 0.219 348 P C 0.825 178.126 177.300 0.003 0.000 1.146 348 P CA 1.113 64.213 63.100 0.000 0.000 0.808 348 P CB 0.163 31.866 31.700 0.005 0.000 0.779 349 E N 0.383 120.584 120.200 0.003 0.000 2.331 349 E HA -0.100 4.250 4.350 0.001 0.000 0.199 349 E C 2.082 178.705 176.600 0.038 0.000 1.008 349 E CA 1.233 57.636 56.400 0.005 0.000 0.843 349 E CB -0.899 28.800 29.700 -0.001 0.000 0.761 349 E HN 0.275 nan 8.360 nan 0.000 0.507 350 A N 0.780 123.641 122.820 0.068 0.000 2.168 350 A HA 0.138 4.459 4.320 0.001 0.000 0.215 350 A C 2.250 179.909 177.584 0.125 0.000 1.152 350 A CA 0.981 53.122 52.037 0.174 0.000 0.716 350 A CB -0.414 18.642 19.000 0.094 0.000 0.794 350 A HN 0.284 nan 8.150 nan 0.000 0.465 351 A N 0.073 122.909 122.820 0.026 0.000 1.978 351 A HA -0.216 4.104 4.320 0.001 0.000 0.220 351 A C 1.909 179.458 177.584 -0.059 0.000 1.170 351 A CA 1.696 53.731 52.037 -0.003 0.000 0.636 351 A CB -0.504 18.486 19.000 -0.015 0.000 0.810 351 A HN 0.659 nan 8.150 nan 0.000 0.448 352 E N -0.998 119.096 120.200 -0.177 0.000 2.136 352 E HA -0.246 4.105 4.350 0.001 0.000 0.202 352 E C 1.356 177.721 176.600 -0.392 0.000 1.019 352 E CA 1.852 58.022 56.400 -0.385 0.000 0.819 352 E CB -0.208 29.063 29.700 -0.714 0.000 0.739 352 E HN 0.754 nan 8.360 nan 0.000 0.458 353 F N -0.155 119.817 119.950 0.037 0.000 2.698 353 F HA 0.199 4.727 4.527 0.001 0.000 0.295 353 F C 1.089 176.918 175.800 0.048 0.000 1.124 353 F CA -0.311 57.728 58.000 0.065 0.000 1.426 353 F CB 0.231 39.305 39.000 0.125 0.000 1.120 353 F HN -0.103 nan 8.300 nan 0.000 0.583 354 L N 0.000 121.325 121.223 0.169 0.000 2.949 354 L HA 0.000 4.340 4.340 0.001 0.000 0.249 354 L CA 0.000 54.905 54.840 0.108 0.000 0.813 354 L CB 0.000 42.107 42.059 0.080 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502