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 2w7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY AGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 K N 0.209 120.515 120.400 -0.156 0.000 2.412 2 K HA 0.254 4.592 4.320 0.029 0.000 0.201 2 K C 0.696 177.027 176.600 -0.450 0.000 1.275 2 K CA 0.593 56.662 56.287 -0.363 0.000 0.910 2 K CB 0.511 32.697 32.500 -0.523 0.000 1.346 2 K HN 0.643 nan 8.250 nan 0.000 0.490 3 Y N 0.370 120.596 120.300 -0.124 0.000 2.389 3 Y HA 0.038 4.594 4.550 0.011 0.000 0.292 3 Y C 1.871 177.691 175.900 -0.133 0.000 1.117 3 Y CA 0.125 58.159 58.100 -0.110 0.000 1.195 3 Y CB -0.025 38.392 38.460 -0.071 0.000 1.076 3 Y HN 0.019 nan 8.280 nan 0.000 0.548 4 L N 1.491 122.719 121.223 0.008 0.000 2.042 4 L HA -0.086 4.272 4.340 0.029 0.000 0.210 4 L C -0.919 175.837 176.870 -0.190 0.000 1.076 4 L CA 2.006 56.822 54.840 -0.040 0.000 0.749 4 L CB -1.582 40.502 42.059 0.042 0.000 0.893 4 L HN 0.001 nan 8.230 nan 0.000 0.432 5 P HA -0.202 nan 4.420 nan 0.000 0.216 5 P C 1.429 178.570 177.300 -0.265 0.000 1.150 5 P CA 1.313 63.975 63.100 -0.730 0.000 0.837 5 P CB 0.064 31.125 31.700 -1.066 0.000 0.786 6 Q N -0.409 119.274 119.800 -0.196 0.000 2.096 6 Q HA -0.160 4.198 4.340 0.029 0.000 0.197 6 Q C 2.300 178.275 176.000 -0.041 0.000 0.964 6 Q CA 1.532 57.276 55.803 -0.098 0.000 0.838 6 Q CB -0.890 27.794 28.738 -0.090 0.000 0.906 6 Q HN 0.019 nan 8.270 nan 0.000 0.444 7 Q N 0.260 120.046 119.800 -0.023 0.000 2.083 7 Q HA -0.047 4.310 4.340 0.029 0.000 0.198 7 Q C -0.333 175.674 176.000 0.012 0.000 0.969 7 Q CA 1.604 57.411 55.803 0.005 0.000 0.838 7 Q CB 0.252 29.003 28.738 0.022 0.000 0.900 7 Q HN 0.217 nan 8.270 nan 0.000 0.436 8 D N -1.259 119.154 120.400 0.021 0.000 2.517 8 D HA 0.208 4.866 4.640 0.029 0.000 0.263 8 D C -2.228 174.127 176.300 0.091 0.000 1.233 8 D CA -1.753 52.276 54.000 0.049 0.000 0.849 8 D CB 1.311 42.144 40.800 0.055 0.000 1.261 8 D HN -0.022 nan 8.370 nan 0.000 0.516 9 P HA -0.164 nan 4.420 nan 0.000 0.216 9 P C 1.431 178.811 177.300 0.135 0.000 1.153 9 P CA 1.279 64.454 63.100 0.125 0.000 0.858 9 P CB 0.547 32.292 31.700 0.075 0.000 0.789 10 Q N -0.810 119.040 119.800 0.084 0.000 2.020 10 Q HA -0.113 4.244 4.340 0.029 0.000 0.202 10 Q C 2.143 178.181 176.000 0.062 0.000 0.982 10 Q CA 1.438 57.276 55.803 0.059 0.000 0.838 10 Q CB -0.842 27.919 28.738 0.038 0.000 0.899 10 Q HN 0.099 nan 8.270 nan 0.000 0.423 11 V N 0.533 120.494 119.914 0.079 0.000 2.343 11 V HA -0.238 3.900 4.120 0.029 0.000 0.247 11 V C 1.939 178.098 176.094 0.108 0.000 1.051 11 V CA 1.697 64.043 62.300 0.076 0.000 1.036 11 V CB -0.602 31.266 31.823 0.074 0.000 0.654 11 V HN 0.311 nan 8.190 nan 0.000 0.451 12 F N 1.619 121.572 119.950 0.005 0.000 2.102 12 F HA -0.152 4.382 4.527 0.012 0.000 0.298 12 F C 2.293 178.095 175.800 0.002 0.000 1.105 12 F CA 1.346 59.349 58.000 0.004 0.000 1.239 12 F CB -0.666 38.336 39.000 0.003 0.000 0.991 12 F HN 0.075 nan 8.300 nan 0.000 0.474 13 A N 0.372 123.154 122.820 -0.064 0.000 1.908 13 A HA -0.103 4.235 4.320 0.029 0.000 0.218 13 A C 2.431 179.916 177.584 -0.165 0.000 1.181 13 A CA 2.041 53.986 52.037 -0.154 0.000 0.627 13 A CB -1.588 17.398 19.000 -0.023 0.000 0.818 13 A HN 0.512 nan 8.150 nan 0.000 0.445 14 A N -0.250 122.515 122.820 -0.091 0.000 1.898 14 A HA -0.028 4.310 4.320 0.029 0.000 0.216 14 A C 2.123 179.650 177.584 -0.095 0.000 1.181 14 A CA 1.404 53.399 52.037 -0.069 0.000 0.620 14 A CB -0.566 18.417 19.000 -0.028 0.000 0.819 14 A HN 0.491 nan 8.150 nan 0.000 0.442 15 I N -0.318 120.182 120.570 -0.117 0.000 2.226 15 I HA -0.229 3.959 4.170 0.029 0.000 0.245 15 I C 2.475 178.482 176.117 -0.184 0.000 1.100 15 I CA 1.290 62.520 61.300 -0.115 0.000 1.374 15 I CB -0.323 37.638 38.000 -0.066 0.000 1.057 15 I HN 0.308 nan 8.210 nan 0.000 0.413 16 E N 0.594 120.582 120.200 -0.353 0.000 2.077 16 E HA -0.248 4.120 4.350 0.029 0.000 0.193 16 E C 2.157 178.647 176.600 -0.182 0.000 0.989 16 E CA 1.217 57.411 56.400 -0.344 0.000 0.800 16 E CB -0.281 29.084 29.700 -0.558 0.000 0.746 16 E HN 0.594 nan 8.360 nan 0.000 0.452 17 Q N 0.304 120.015 119.800 -0.148 0.000 2.096 17 Q HA -0.221 4.137 4.340 0.029 0.000 0.204 17 Q C 2.152 178.123 176.000 -0.050 0.000 0.982 17 Q CA 1.717 57.472 55.803 -0.080 0.000 0.850 17 Q CB -0.116 28.585 28.738 -0.061 0.000 0.901 17 Q HN 0.103 nan 8.270 nan 0.000 0.422 18 E N 0.994 121.164 120.200 -0.049 0.000 2.072 18 E HA -0.187 4.181 4.350 0.029 0.000 0.191 18 E C 1.815 178.413 176.600 -0.002 0.000 0.985 18 E CA 1.261 57.651 56.400 -0.016 0.000 0.801 18 E CB -0.068 29.625 29.700 -0.012 0.000 0.750 18 E HN 0.173 nan 8.360 nan 0.000 0.452 19 R N 0.222 120.704 120.500 -0.028 0.000 2.081 19 R HA -0.125 4.233 4.340 0.029 0.000 0.235 19 R C 2.087 178.382 176.300 -0.009 0.000 1.131 19 R CA 1.858 57.945 56.100 -0.021 0.000 0.960 19 R CB -0.050 30.219 30.300 -0.052 0.000 0.856 19 R HN 0.074 nan 8.270 nan 0.000 0.436 20 K N -0.297 120.090 120.400 -0.021 0.000 2.103 20 K HA -0.113 4.224 4.320 0.029 0.000 0.204 20 K C 2.251 178.882 176.600 0.050 0.000 1.052 20 K CA 1.013 57.304 56.287 0.006 0.000 0.945 20 K CB -0.147 32.341 32.500 -0.021 0.000 0.722 20 K HN 0.123 nan 8.250 nan 0.000 0.443 21 R N 1.549 122.068 120.500 0.032 0.000 2.083 21 R HA -0.183 4.175 4.340 0.029 0.000 0.237 21 R C 2.086 178.422 176.300 0.061 0.000 1.137 21 R CA 1.714 57.840 56.100 0.042 0.000 0.951 21 R CB -0.048 30.271 30.300 0.031 0.000 0.851 21 R HN 0.281 nan 8.270 nan 0.000 0.434 22 Q N -1.127 118.717 119.800 0.074 0.000 2.181 22 Q HA -0.220 4.138 4.340 0.029 0.000 0.205 22 Q C 2.091 178.092 176.000 0.001 0.000 0.980 22 Q CA 1.493 57.360 55.803 0.107 0.000 0.862 22 Q CB -0.201 28.626 28.738 0.148 0.000 0.905 22 Q HN 0.546 nan 8.270 nan 0.000 0.429 23 H N -0.414 118.602 119.070 -0.091 0.000 2.372 23 H HA 0.071 4.644 4.556 0.029 0.000 0.301 23 H C 1.752 177.055 175.328 -0.041 0.000 1.065 23 H CA 1.279 57.259 56.048 -0.113 0.000 1.364 23 H CB 0.337 30.042 29.762 -0.094 0.000 1.406 23 H HN 0.235 nan 8.280 nan 0.000 0.521 24 A N 1.767 124.591 122.820 0.008 0.000 1.930 24 A HA 0.016 4.354 4.320 0.029 0.000 0.215 24 A C 1.141 178.709 177.584 -0.027 0.000 1.176 24 A CA 0.394 52.428 52.037 -0.006 0.000 0.632 24 A CB 0.043 19.083 19.000 0.067 0.000 0.819 24 A HN 0.127 nan 8.150 nan 0.000 0.445 25 K N -0.107 120.291 120.400 -0.004 0.000 2.098 25 K HA 0.466 4.804 4.320 0.029 0.000 0.257 25 K C -0.687 175.919 176.600 0.011 0.000 0.999 25 K CA -0.320 55.977 56.287 0.017 0.000 0.924 25 K CB 0.914 33.436 32.500 0.037 0.000 1.028 25 K HN 0.252 nan 8.250 nan 0.000 0.466 26 I N 2.117 122.704 120.570 0.029 0.000 2.281 26 I HA 0.014 4.202 4.170 0.029 0.000 0.293 26 I C 0.413 176.538 176.117 0.014 0.000 1.085 26 I CA -0.522 60.791 61.300 0.022 0.000 1.257 26 I CB 0.550 38.599 38.000 0.082 0.000 1.430 26 I HN 0.407 nan 8.210 nan 0.000 0.489 27 E N 7.327 127.534 120.200 0.012 0.000 2.052 27 E HA 0.210 4.578 4.350 0.029 0.000 0.283 27 E C -0.076 176.508 176.600 -0.026 0.000 1.071 27 E CA 0.159 56.567 56.400 0.013 0.000 0.851 27 E CB 0.504 30.238 29.700 0.056 0.000 1.066 27 E HN 0.576 nan 8.360 nan 0.000 0.396 28 L N 5.050 126.263 121.223 -0.017 0.000 2.857 28 L HA 0.347 4.705 4.340 0.029 0.000 0.249 28 L C 0.301 177.164 176.870 -0.011 0.000 1.172 28 L CA -0.382 54.448 54.840 -0.016 0.000 0.980 28 L CB 0.110 42.163 42.059 -0.011 0.000 1.299 28 L HN 0.533 nan 8.230 nan 0.000 0.535 29 I N 1.189 121.750 120.570 -0.014 0.000 2.581 29 I HA -0.069 4.119 4.170 0.029 0.000 0.285 29 I C 1.634 177.769 176.117 0.029 0.000 1.129 29 I CA 0.006 61.308 61.300 0.004 0.000 1.397 29 I CB 1.406 39.404 38.000 -0.003 0.000 1.399 29 I HN 0.184 nan 8.210 nan 0.000 0.537 30 A N 4.664 127.534 122.820 0.083 0.000 2.070 30 A HA -0.153 4.185 4.320 0.029 0.000 0.220 30 A C 2.137 179.862 177.584 0.234 0.000 1.159 30 A CA 1.834 53.979 52.037 0.180 0.000 0.656 30 A CB -0.395 18.709 19.000 0.173 0.000 0.800 30 A HN 0.804 nan 8.150 nan 0.000 0.453 31 S N -0.970 114.808 115.700 0.130 0.000 2.575 31 S HA 0.182 4.670 4.470 0.029 0.000 0.215 31 S C 0.372 174.935 174.600 -0.061 0.000 0.966 31 S CA -0.264 57.895 58.200 -0.067 0.000 0.911 31 S CB 0.047 63.233 63.200 -0.022 0.000 0.780 31 S HN 0.616 nan 8.310 nan 0.000 0.514 32 E N 0.925 121.093 120.200 -0.054 0.000 2.232 32 E HA 0.566 4.934 4.350 0.029 0.000 0.264 32 E C -0.662 175.816 176.600 -0.204 0.000 0.973 32 E CA -0.836 55.489 56.400 -0.125 0.000 0.849 32 E CB 0.893 30.492 29.700 -0.168 0.000 1.198 32 E HN 0.148 nan 8.360 nan 0.000 0.407 33 N N -0.013 118.498 118.700 -0.316 0.000 3.277 33 N HA 0.357 5.115 4.740 0.029 0.000 0.278 33 N C -1.939 173.225 175.510 -0.575 0.000 1.544 33 N CA -0.548 52.277 53.050 -0.374 0.000 0.869 33 N CB 0.992 39.429 38.487 -0.083 0.000 1.584 33 N HN 0.215 nan 8.380 nan 0.000 0.564 34 F N 1.137 121.095 119.950 0.014 0.000 2.460 34 F HA 0.359 4.899 4.527 0.022 0.000 0.341 34 F C 0.672 176.466 175.800 -0.010 0.000 1.130 34 F CA -0.875 57.123 58.000 -0.003 0.000 0.962 34 F CB 1.159 40.150 39.000 -0.015 0.000 1.171 34 F HN 0.142 nan 8.300 nan 0.000 0.436 35 V N 0.529 120.536 119.914 0.156 0.000 3.003 35 V HA 0.606 4.743 4.120 0.029 0.000 0.305 35 V C 0.442 176.579 176.094 0.071 0.000 1.078 35 V CA -0.819 61.531 62.300 0.083 0.000 1.083 35 V CB 1.038 32.891 31.823 0.049 0.000 1.039 35 V HN 0.829 nan 8.190 nan 0.000 0.481 36 S N 3.031 118.753 115.700 0.036 0.000 2.600 36 S HA 0.323 4.811 4.470 0.029 0.000 0.265 36 S C 0.907 175.518 174.600 0.019 0.000 1.325 36 S CA -0.098 58.115 58.200 0.022 0.000 1.002 36 S CB 0.688 63.893 63.200 0.009 0.000 0.921 36 S HN 0.765 nan 8.310 nan 0.000 0.554 37 R N 0.822 121.330 120.500 0.014 0.000 2.120 37 R HA -0.055 4.302 4.340 0.029 0.000 0.234 37 R C 2.590 178.894 176.300 0.007 0.000 1.123 37 R CA 1.323 57.431 56.100 0.012 0.000 0.975 37 R CB -0.965 29.341 30.300 0.010 0.000 0.866 37 R HN 0.828 nan 8.270 nan 0.000 0.446 38 A N 0.589 123.410 122.820 0.002 0.000 1.883 38 A HA -0.140 4.198 4.320 0.029 0.000 0.217 38 A C 2.320 179.896 177.584 -0.012 0.000 1.186 38 A CA 1.507 53.541 52.037 -0.005 0.000 0.624 38 A CB -0.608 18.387 19.000 -0.009 0.000 0.822 38 A HN 0.124 nan 8.150 nan 0.000 0.444 39 V N -0.086 119.819 119.914 -0.015 0.000 2.295 39 V HA -0.343 3.795 4.120 0.029 0.000 0.246 39 V C 2.672 178.757 176.094 -0.015 0.000 1.049 39 V CA 2.368 64.652 62.300 -0.028 0.000 1.024 39 V CB -0.692 31.114 31.823 -0.028 0.000 0.648 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 M N -0.793 118.808 119.600 0.002 0.000 2.117 40 M HA -0.214 4.284 4.480 0.029 0.000 0.262 40 M C 2.228 178.537 176.300 0.015 0.000 1.065 40 M CA 1.881 57.188 55.300 0.013 0.000 1.114 40 M CB -0.558 32.056 32.600 0.023 0.000 1.361 40 M HN 0.380 nan 8.290 nan 0.000 0.408 41 E N 0.380 120.587 120.200 0.011 0.000 2.085 41 E HA -0.196 4.172 4.350 0.029 0.000 0.194 41 E C 2.092 178.697 176.600 0.009 0.000 0.994 41 E CA 1.333 57.739 56.400 0.011 0.000 0.801 41 E CB -0.183 29.521 29.700 0.006 0.000 0.743 41 E HN 0.523 nan 8.360 nan 0.000 0.453 42 A N 1.398 124.218 122.820 0.001 0.000 1.908 42 A HA -0.255 4.083 4.320 0.029 0.000 0.218 42 A C 2.063 179.666 177.584 0.032 0.000 1.181 42 A CA 1.395 53.433 52.037 0.002 0.000 0.627 42 A CB -0.451 18.534 19.000 -0.025 0.000 0.818 42 A HN 0.199 nan 8.150 nan 0.000 0.445 43 Q N -1.008 118.811 119.800 0.031 0.000 2.170 43 Q HA -0.106 4.251 4.340 0.029 0.000 0.203 43 Q C 1.716 177.790 176.000 0.125 0.000 0.976 43 Q CA 1.124 56.978 55.803 0.086 0.000 0.858 43 Q CB -0.323 28.440 28.738 0.041 0.000 0.907 43 Q HN 0.659 nan 8.270 nan 0.000 0.433 44 G N 1.148 109.980 108.800 0.054 0.000 3.383 44 G HA2 0.056 4.034 3.960 0.029 0.000 0.251 44 G HA3 0.056 4.034 3.960 0.029 0.000 0.251 44 G C 0.302 175.196 174.900 -0.009 0.000 1.203 44 G CA 0.032 45.144 45.100 0.021 0.000 0.852 44 G HN 0.258 nan 8.290 nan 0.000 0.531 45 S N -0.873 114.826 115.700 -0.001 0.000 2.707 45 S HA 0.299 4.786 4.470 0.029 0.000 0.276 45 S C 1.547 176.106 174.600 -0.068 0.000 1.179 45 S CA 0.047 58.234 58.200 -0.022 0.000 0.992 45 S CB 1.498 64.700 63.200 0.003 0.000 1.030 45 S HN 0.539 nan 8.310 nan 0.000 0.554 46 V N -0.799 119.077 119.914 -0.063 0.000 3.444 46 V HA 0.060 4.198 4.120 0.029 0.000 0.271 46 V C 1.633 177.680 176.094 -0.078 0.000 1.188 46 V CA 0.826 63.077 62.300 -0.081 0.000 1.168 46 V CB -1.386 30.401 31.823 -0.061 0.000 0.810 46 V HN 0.678 nan 8.190 nan 0.000 0.500 47 L N 0.966 122.161 121.223 -0.046 0.000 2.353 47 L HA -0.072 4.285 4.340 0.029 0.000 0.220 47 L C 2.751 179.591 176.870 -0.051 0.000 1.133 47 L CA 2.253 57.089 54.840 -0.007 0.000 0.798 47 L CB -1.314 40.780 42.059 0.059 0.000 0.922 47 L HN 0.527 nan 8.230 nan 0.000 0.445 48 T N -0.921 113.467 114.554 -0.276 0.000 2.849 48 T HA -0.206 4.162 4.350 0.029 0.000 0.270 48 T C 1.616 176.173 174.700 -0.238 0.000 1.066 48 T CA 1.898 63.690 62.100 -0.513 0.000 1.130 48 T CB -0.371 67.967 68.868 -0.883 0.000 0.864 48 T HN 0.533 nan 8.240 nan 0.000 0.481 49 N N -0.056 118.550 118.700 -0.158 0.000 2.512 49 N HA 0.001 4.759 4.740 0.029 0.000 0.183 49 N C 0.391 175.866 175.510 -0.057 0.000 1.073 49 N CA 0.265 53.257 53.050 -0.096 0.000 0.911 49 N CB 0.110 38.557 38.487 -0.066 0.000 0.964 49 N HN 0.123 nan 8.380 nan 0.000 0.447 50 K N 0.826 121.192 120.400 -0.056 0.000 2.263 50 K HA 0.145 4.482 4.320 0.029 0.000 0.272 50 K C -1.509 175.066 176.600 -0.042 0.000 1.033 50 K CA -0.524 55.756 56.287 -0.012 0.000 0.884 50 K CB 0.091 32.596 32.500 0.008 0.000 1.107 50 K HN -0.067 nan 8.250 nan 0.000 0.460 51 Y N 2.457 122.742 120.300 -0.025 0.000 2.436 51 Y HA 0.317 4.889 4.550 0.036 0.000 0.336 51 Y C 0.515 176.379 175.900 -0.061 0.000 1.049 51 Y CA 0.411 58.486 58.100 -0.041 0.000 1.294 51 Y CB 1.227 39.666 38.460 -0.036 0.000 1.179 51 Y HN 0.710 nan 8.280 nan 0.000 0.520 52 A N 4.325 127.190 122.820 0.074 0.000 3.176 52 A HA 0.282 4.620 4.320 0.029 0.000 0.265 52 A C -0.200 177.301 177.584 -0.138 0.000 0.936 52 A CA -0.626 51.396 52.037 -0.024 0.000 1.033 52 A CB -0.353 18.614 19.000 -0.055 0.000 1.158 52 A HN 0.783 nan 8.150 nan 0.000 0.485 53 E N 0.319 120.432 120.200 -0.145 0.000 2.452 53 E HA 0.384 4.751 4.350 0.029 0.000 0.261 53 E C 1.059 177.455 176.600 -0.339 0.000 0.987 53 E CA 1.413 57.491 56.400 -0.536 0.000 0.926 53 E CB 0.550 29.897 29.700 -0.588 0.000 0.934 53 E HN 1.086 nan 8.360 nan 0.000 0.452 54 G N 1.562 110.033 108.800 -0.549 0.000 2.482 54 G HA2 -0.225 3.753 3.960 0.029 0.000 0.214 54 G HA3 -0.225 3.753 3.960 0.029 0.000 0.214 54 G C -1.418 173.153 174.900 -0.548 0.000 1.271 54 G CA -0.657 44.366 45.100 -0.128 0.000 0.944 54 G HN 0.443 nan 8.290 nan 0.000 0.568 55 Y N -0.182 120.124 120.300 0.009 0.000 2.609 55 Y HA 0.597 5.166 4.550 0.030 0.000 0.342 55 Y C -2.084 173.806 175.900 -0.016 0.000 1.058 55 Y CA -1.806 56.305 58.100 0.018 0.000 1.055 55 Y CB 2.035 40.537 38.460 0.070 0.000 1.292 55 Y HN 0.440 nan 8.280 nan 0.000 0.476 56 P HA 0.035 nan 4.420 nan 0.000 0.260 56 P C 0.634 177.964 177.300 0.051 0.000 1.172 56 P CA 2.146 65.290 63.100 0.073 0.000 0.760 56 P CB 0.224 31.974 31.700 0.083 0.000 0.773 57 G N 3.154 111.956 108.800 0.003 0.000 2.189 57 G HA2 -0.278 3.700 3.960 0.029 0.000 0.267 57 G HA3 -0.278 3.700 3.960 0.029 0.000 0.267 57 G C 0.539 175.422 174.900 -0.029 0.000 0.975 57 G CA -0.163 44.929 45.100 -0.013 0.000 0.644 57 G HN 0.563 nan 8.290 nan 0.000 0.537 58 R N -0.096 120.384 120.500 -0.033 0.000 2.648 58 R HA 0.229 4.586 4.340 0.029 0.000 0.341 58 R C 0.439 176.607 176.300 -0.220 0.000 1.154 58 R CA -0.462 55.582 56.100 -0.094 0.000 1.228 58 R CB 0.328 30.620 30.300 -0.013 0.000 1.311 58 R HN 0.277 nan 8.270 nan 0.000 0.659 59 R N 0.015 120.390 120.500 -0.209 0.000 2.543 59 R HA 0.256 4.613 4.340 0.029 0.000 0.268 59 R C 0.337 176.430 176.300 -0.344 0.000 1.067 59 R CA -0.315 55.645 56.100 -0.235 0.000 1.142 59 R CB 0.518 30.754 30.300 -0.107 0.000 1.110 59 R HN 0.131 nan 8.270 nan 0.000 0.549 60 Y N -0.722 119.575 120.300 -0.005 0.000 2.625 60 Y HA 0.402 4.968 4.550 0.028 0.000 0.285 60 Y C 0.521 176.416 175.900 -0.009 0.000 1.168 60 Y CA -0.136 57.974 58.100 0.017 0.000 1.250 60 Y CB 0.656 39.150 38.460 0.057 0.000 1.130 60 Y HN 0.569 nan 8.280 nan 0.000 0.526 61 A N -0.717 122.138 122.820 0.059 0.000 2.594 61 A HA 0.722 5.059 4.320 0.029 0.000 0.295 61 A C 0.147 177.729 177.584 -0.005 0.000 1.071 61 A CA -0.351 51.705 52.037 0.031 0.000 0.685 61 A CB 0.253 19.274 19.000 0.035 0.000 1.285 61 A HN 0.240 nan 8.150 nan 0.000 0.405 62 G N -0.760 108.035 108.800 -0.007 0.000 2.616 62 G HA2 0.545 4.522 3.960 0.029 0.000 0.268 62 G HA3 0.545 4.522 3.960 0.029 0.000 0.268 62 G C 1.165 176.046 174.900 -0.031 0.000 1.213 62 G CA 0.214 45.298 45.100 -0.026 0.000 0.926 62 G HN 2.479 nan 8.290 nan 0.000 0.523 63 G N -2.371 106.394 108.800 -0.057 0.000 2.148 63 G HA2 -0.291 3.687 3.960 0.029 0.000 0.254 63 G HA3 -0.291 3.687 3.960 0.029 0.000 0.254 63 G C 0.909 175.753 174.900 -0.093 0.000 0.981 63 G CA 0.594 45.654 45.100 -0.065 0.000 0.670 63 G HN 0.922 nan 8.290 nan 0.000 0.528 64 C N 0.305 119.539 119.300 -0.111 0.000 2.673 64 C HA 0.340 4.817 4.460 0.029 0.000 0.274 64 C C 2.289 177.174 174.990 -0.176 0.000 1.276 64 C CA 0.452 59.409 59.018 -0.102 0.000 1.701 64 C CB -0.515 27.184 27.740 -0.068 0.000 1.836 64 C HN 0.646 nan 8.230 nan 0.000 0.596 65 E N 0.863 120.853 120.200 -0.350 0.000 2.114 65 E HA -0.227 4.141 4.350 0.029 0.000 0.199 65 E C 1.205 177.581 176.600 -0.373 0.000 1.008 65 E CA 1.943 58.060 56.400 -0.472 0.000 0.810 65 E CB -0.246 28.974 29.700 -0.801 0.000 0.739 65 E HN 0.813 nan 8.360 nan 0.000 0.456 66 Y N -0.908 119.392 120.300 -0.001 0.000 2.389 66 Y HA -0.027 4.541 4.550 0.029 0.000 0.292 66 Y C 2.318 178.217 175.900 -0.002 0.000 1.117 66 Y CA 0.348 58.447 58.100 -0.001 0.000 1.195 66 Y CB -0.218 38.240 38.460 -0.003 0.000 1.076 66 Y HN 0.010 nan 8.280 nan 0.000 0.548 67 V N -1.839 118.137 119.914 0.104 0.000 2.626 67 V HA -0.189 3.948 4.120 0.029 0.000 0.252 67 V C 1.317 177.428 176.094 0.028 0.000 1.067 67 V CA 1.976 64.309 62.300 0.055 0.000 1.081 67 V CB -0.459 31.382 31.823 0.029 0.000 0.686 67 V HN 0.177 nan 8.190 nan 0.000 0.468 68 D N 1.002 121.407 120.400 0.007 0.000 2.097 68 D HA -0.072 4.586 4.640 0.029 0.000 0.195 68 D C 2.057 178.375 176.300 0.032 0.000 0.989 68 D CA 1.935 55.940 54.000 0.008 0.000 0.827 68 D CB -0.293 40.495 40.800 -0.021 0.000 0.966 68 D HN 0.525 nan 8.370 nan 0.000 0.456 69 I N 0.168 120.766 120.570 0.047 0.000 2.163 69 I HA -0.250 3.938 4.170 0.029 0.000 0.243 69 I C 2.370 178.519 176.117 0.053 0.000 1.085 69 I CA 0.640 61.977 61.300 0.060 0.000 1.347 69 I CB -0.167 37.890 38.000 0.095 0.000 1.044 69 I HN -0.087 nan 8.210 nan 0.000 0.408 70 V N 0.620 120.565 119.914 0.053 0.000 2.261 70 V HA -0.326 3.812 4.120 0.029 0.000 0.246 70 V C 2.495 178.606 176.094 0.029 0.000 1.047 70 V CA 2.309 64.629 62.300 0.034 0.000 1.015 70 V CB -0.617 31.224 31.823 0.029 0.000 0.642 70 V HN 0.490 nan 8.190 nan 0.000 0.446 71 E N -0.129 120.092 120.200 0.033 0.000 2.077 71 E HA -0.296 4.071 4.350 0.029 0.000 0.193 71 E C 2.159 178.797 176.600 0.064 0.000 0.989 71 E CA 1.541 57.968 56.400 0.044 0.000 0.800 71 E CB -0.055 29.674 29.700 0.047 0.000 0.746 71 E HN 0.597 nan 8.360 nan 0.000 0.452 72 E N 0.454 120.690 120.200 0.059 0.000 2.106 72 E HA -0.132 4.236 4.350 0.029 0.000 0.192 72 E C 2.002 178.639 176.600 0.060 0.000 0.984 72 E CA 0.848 57.284 56.400 0.060 0.000 0.806 72 E CB -0.209 29.522 29.700 0.051 0.000 0.750 72 E HN 0.333 nan 8.360 nan 0.000 0.458 73 L N -0.173 121.084 121.223 0.056 0.000 2.012 73 L HA -0.202 4.155 4.340 0.029 0.000 0.210 73 L C 2.494 179.423 176.870 0.099 0.000 1.073 73 L CA 1.305 56.181 54.840 0.060 0.000 0.748 73 L CB -0.638 41.446 42.059 0.042 0.000 0.891 73 L HN 0.224 nan 8.230 nan 0.000 0.431 74 A N 0.062 122.945 122.820 0.104 0.000 1.883 74 A HA -0.227 4.111 4.320 0.029 0.000 0.217 74 A C 2.385 180.135 177.584 0.275 0.000 1.186 74 A CA 1.701 53.862 52.037 0.207 0.000 0.624 74 A CB -0.513 18.551 19.000 0.106 0.000 0.822 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 R N -0.745 119.840 120.500 0.143 0.000 2.073 75 R HA -0.094 4.264 4.340 0.029 0.000 0.234 75 R C 2.083 178.409 176.300 0.043 0.000 1.134 75 R CA 1.325 57.468 56.100 0.072 0.000 0.952 75 R CB -0.348 29.967 30.300 0.024 0.000 0.850 75 R HN 0.481 nan 8.270 nan 0.000 0.433 76 E N 0.707 120.938 120.200 0.052 0.000 2.106 76 E HA -0.139 4.228 4.350 0.029 0.000 0.192 76 E C 2.041 178.653 176.600 0.021 0.000 0.984 76 E CA 1.101 57.519 56.400 0.031 0.000 0.806 76 E CB -0.086 29.633 29.700 0.033 0.000 0.750 76 E HN 0.304 nan 8.360 nan 0.000 0.458 77 R N 0.463 120.998 120.500 0.058 0.000 2.092 77 R HA 0.002 4.359 4.340 0.029 0.000 0.231 77 R C 2.331 178.583 176.300 -0.080 0.000 1.119 77 R CA 1.081 57.204 56.100 0.039 0.000 0.970 77 R CB -0.261 30.128 30.300 0.148 0.000 0.864 77 R HN 0.091 nan 8.270 nan 0.000 0.440 78 A N 1.547 124.296 122.820 -0.118 0.000 1.902 78 A HA -0.194 4.144 4.320 0.029 0.000 0.217 78 A C 1.882 179.415 177.584 -0.086 0.000 1.181 78 A CA 1.412 53.266 52.037 -0.306 0.000 0.623 78 A CB -0.230 18.593 19.000 -0.295 0.000 0.818 78 A HN 0.178 nan 8.150 nan 0.000 0.443 79 K N -0.722 119.652 120.400 -0.045 0.000 2.097 79 K HA -0.182 4.156 4.320 0.029 0.000 0.206 79 K C 2.371 178.951 176.600 -0.033 0.000 1.049 79 K CA 1.571 57.850 56.287 -0.013 0.000 0.933 79 K CB -0.152 32.343 32.500 -0.007 0.000 0.717 79 K HN 0.657 nan 8.250 nan 0.000 0.442 80 Q N 0.804 120.566 119.800 -0.063 0.000 2.079 80 Q HA -0.117 4.241 4.340 0.029 0.000 0.200 80 Q C 2.050 177.957 176.000 -0.155 0.000 0.974 80 Q CA 1.106 56.860 55.803 -0.081 0.000 0.840 80 Q CB 0.060 28.758 28.738 -0.066 0.000 0.898 80 Q HN 0.301 nan 8.270 nan 0.000 0.430 81 L N -0.867 120.189 121.223 -0.278 0.000 2.056 81 L HA -0.138 4.220 4.340 0.029 0.000 0.207 81 L C 1.335 177.813 176.870 -0.653 0.000 1.078 81 L CA 1.081 55.584 54.840 -0.562 0.000 0.749 81 L CB -0.017 41.488 42.059 -0.923 0.000 0.901 81 L HN 0.258 nan 8.230 nan 0.000 0.433 82 F N -1.406 118.474 119.950 -0.116 0.000 2.706 82 F HA 0.329 4.872 4.527 0.027 0.000 0.308 82 F C 1.593 177.355 175.800 -0.064 0.000 1.095 82 F CA 0.304 58.251 58.000 -0.088 0.000 1.244 82 F CB 0.154 39.081 39.000 -0.121 0.000 1.063 82 F HN 0.040 nan 8.300 nan 0.000 0.582 83 G N 1.293 110.131 108.800 0.064 0.000 2.198 83 G HA2 -0.123 3.855 3.960 0.029 0.000 0.260 83 G HA3 -0.123 3.855 3.960 0.029 0.000 0.260 83 G C 0.301 175.221 174.900 0.033 0.000 1.025 83 G CA 0.063 45.181 45.100 0.030 0.000 0.769 83 G HN 0.649 nan 8.290 nan 0.000 0.507 84 A N -0.725 122.125 122.820 0.051 0.000 2.340 84 A HA 0.737 5.074 4.320 0.029 0.000 0.268 84 A C 1.071 178.674 177.584 0.031 0.000 1.100 84 A CA 0.584 52.640 52.037 0.032 0.000 0.803 84 A CB 0.522 19.538 19.000 0.026 0.000 1.043 84 A HN 0.421 nan 8.150 nan 0.000 0.488 85 E N -0.616 119.608 120.200 0.040 0.000 2.158 85 E HA -0.039 4.329 4.350 0.029 0.000 0.191 85 E C -0.146 176.527 176.600 0.122 0.000 0.982 85 E CA 0.975 57.408 56.400 0.055 0.000 0.823 85 E CB 0.076 29.797 29.700 0.034 0.000 0.766 85 E HN 0.751 nan 8.360 nan 0.000 0.468 86 H N -1.086 117.991 119.070 0.012 0.000 2.894 86 H HA 0.568 5.143 4.556 0.031 0.000 0.367 86 H C -1.737 173.607 175.328 0.027 0.000 1.144 86 H CA -0.623 55.436 56.048 0.019 0.000 1.180 86 H CB 1.667 31.444 29.762 0.025 0.000 1.758 86 H HN -0.013 nan 8.280 nan 0.000 0.541 87 A N 3.974 126.438 122.820 -0.594 0.000 2.386 87 A HA 0.450 4.787 4.320 0.029 0.000 0.311 87 A C -1.097 176.189 177.584 -0.496 0.000 1.068 87 A CA -0.861 50.949 52.037 -0.380 0.000 0.743 87 A CB 1.202 20.103 19.000 -0.164 0.000 1.258 87 A HN 0.718 nan 8.150 nan 0.000 0.429 88 N N 2.036 120.632 118.700 -0.175 0.000 2.483 88 N HA 0.309 5.066 4.740 0.029 0.000 0.267 88 N C 0.094 175.638 175.510 0.057 0.000 0.998 88 N CA -0.167 52.880 53.050 -0.006 0.000 0.918 88 N CB 1.891 40.441 38.487 0.106 0.000 1.215 88 N HN 0.697 nan 8.380 nan 0.000 0.500 89 V N 1.316 121.287 119.914 0.094 0.000 3.542 89 V HA 0.214 4.352 4.120 0.029 0.000 0.296 89 V C 1.292 177.424 176.094 0.064 0.000 1.364 89 V CA 0.323 62.688 62.300 0.108 0.000 1.118 89 V CB -0.059 31.854 31.823 0.149 0.000 0.972 89 V HN 0.532 nan 8.190 nan 0.000 0.430 90 Q N 0.658 120.494 119.800 0.060 0.000 2.389 90 Q HA 0.164 4.522 4.340 0.029 0.000 0.204 90 Q C -1.562 174.373 176.000 -0.109 0.000 0.944 90 Q CA -0.374 55.417 55.803 -0.020 0.000 0.908 90 Q CB -0.812 27.912 28.738 -0.023 0.000 1.002 90 Q HN 0.559 nan 8.270 nan 0.000 0.493 91 P HA -0.100 nan 4.420 nan 0.000 0.264 91 P C -0.080 177.177 177.300 -0.070 0.000 1.193 91 P CA 0.552 63.584 63.100 -0.113 0.000 0.763 91 P CB 0.426 32.105 31.700 -0.035 0.000 0.810 92 H N 0.486 119.549 119.070 -0.012 0.000 2.491 92 H HA 0.013 4.587 4.556 0.029 0.000 0.290 92 H C 1.003 176.325 175.328 -0.010 0.000 1.050 92 H CA 1.147 57.178 56.048 -0.027 0.000 1.309 92 H CB 0.074 29.814 29.762 -0.036 0.000 1.392 92 H HN 0.507 nan 8.280 nan 0.000 0.554 93 S N -2.833 112.937 115.700 0.116 0.000 2.636 93 S HA 0.389 4.877 4.470 0.029 0.000 0.266 93 S C 1.275 175.926 174.600 0.084 0.000 1.147 93 S CA -0.370 57.897 58.200 0.112 0.000 0.815 93 S CB 1.049 64.308 63.200 0.099 0.000 1.119 93 S HN 0.095 nan 8.310 nan 0.000 0.470 94 G N 0.788 109.646 108.800 0.095 0.000 2.418 94 G HA2 0.110 4.087 3.960 0.029 0.000 0.217 94 G HA3 0.110 4.087 3.960 0.029 0.000 0.217 94 G C 1.553 176.489 174.900 0.060 0.000 1.158 94 G CA 1.192 46.312 45.100 0.033 0.000 0.771 94 G HN 1.391 nan 8.290 nan 0.000 0.545 95 A N 0.286 123.173 122.820 0.111 0.000 1.892 95 A HA -0.159 4.178 4.320 0.029 0.000 0.218 95 A C 2.380 180.026 177.584 0.102 0.000 1.188 95 A CA 2.305 54.450 52.037 0.179 0.000 0.631 95 A CB -0.459 18.654 19.000 0.187 0.000 0.822 95 A HN 0.353 nan 8.150 nan 0.000 0.447 96 Q N -0.632 119.185 119.800 0.029 0.000 2.167 96 Q HA 0.117 4.474 4.340 0.029 0.000 0.202 96 Q C 2.289 178.260 176.000 -0.048 0.000 0.970 96 Q CA 1.550 57.329 55.803 -0.040 0.000 0.855 96 Q CB -0.640 28.076 28.738 -0.037 0.000 0.911 96 Q HN 0.656 nan 8.270 nan 0.000 0.438 97 A N 0.815 123.618 122.820 -0.028 0.000 1.877 97 A HA -0.231 4.107 4.320 0.029 0.000 0.216 97 A C 1.804 179.324 177.584 -0.107 0.000 1.186 97 A CA 1.762 53.768 52.037 -0.051 0.000 0.620 97 A CB -0.628 18.349 19.000 -0.037 0.000 0.822 97 A HN 0.342 nan 8.150 nan 0.000 0.443 98 N N -0.527 118.108 118.700 -0.107 0.000 2.084 98 N HA -0.170 4.587 4.740 0.029 0.000 0.190 98 N C 1.733 176.988 175.510 -0.424 0.000 1.030 98 N CA 1.733 54.597 53.050 -0.309 0.000 0.849 98 N CB -0.552 37.854 38.487 -0.136 0.000 1.012 98 N HN 0.630 nan 8.380 nan 0.000 0.423 99 M N 0.591 120.194 119.600 0.006 0.000 2.106 99 M HA -0.186 4.311 4.480 0.029 0.000 0.259 99 M C 1.833 178.182 176.300 0.081 0.000 1.068 99 M CA 1.834 57.225 55.300 0.152 0.000 1.100 99 M CB -0.040 32.433 32.600 -0.212 0.000 1.351 99 M HN 0.201 nan 8.290 nan 0.000 0.404 100 A N -0.628 122.170 122.820 -0.036 0.000 1.898 100 A HA -0.099 4.239 4.320 0.029 0.000 0.216 100 A C 2.018 179.588 177.584 -0.023 0.000 1.181 100 A CA 1.761 53.800 52.037 0.004 0.000 0.620 100 A CB -1.036 17.950 19.000 -0.023 0.000 0.819 100 A HN 0.428 nan 8.150 nan 0.000 0.442 101 V N -0.952 118.840 119.914 -0.204 0.000 2.295 101 V HA -0.270 3.867 4.120 0.029 0.000 0.246 101 V C 2.439 178.350 176.094 -0.306 0.000 1.049 101 V CA 1.901 63.947 62.300 -0.423 0.000 1.024 101 V CB -1.136 30.368 31.823 -0.532 0.000 0.648 101 V HN 0.631 nan 8.190 nan 0.000 0.447 102 Y N -0.807 119.415 120.300 -0.130 0.000 2.165 102 Y HA -0.226 4.342 4.550 0.031 0.000 0.286 102 Y C 2.297 178.177 175.900 -0.033 0.000 1.155 102 Y CA 1.058 59.053 58.100 -0.175 0.000 1.164 102 Y CB -1.278 37.162 38.460 -0.033 0.000 0.978 102 Y HN 0.277 nan 8.280 nan 0.000 0.513 103 F N 0.663 120.704 119.950 0.152 0.000 2.216 103 F HA -0.212 4.334 4.527 0.031 0.000 0.300 103 F C 2.185 177.986 175.800 0.002 0.000 1.085 103 F CA 1.869 59.943 58.000 0.123 0.000 1.326 103 F CB -0.458 38.596 39.000 0.090 0.000 1.027 103 F HN -0.038 nan 8.300 nan 0.000 0.497 104 T N -0.584 113.942 114.554 -0.046 0.000 2.770 104 T HA -0.111 4.257 4.350 0.029 0.000 0.263 104 T C 1.918 176.462 174.700 -0.259 0.000 1.039 104 T CA 1.990 63.986 62.100 -0.173 0.000 1.142 104 T CB -0.470 68.243 68.868 -0.258 0.000 0.868 104 T HN 0.240 nan 8.240 nan 0.000 0.435 105 V N -1.776 117.925 119.914 -0.355 0.000 3.645 105 V HA 0.488 4.625 4.120 0.029 0.000 0.275 105 V C 0.364 176.324 176.094 -0.224 0.000 1.356 105 V CA -0.166 61.899 62.300 -0.391 0.000 1.051 105 V CB -0.482 30.866 31.823 -0.791 0.000 0.828 105 V HN 0.225 nan 8.190 nan 0.000 0.441 106 L N 0.838 121.951 121.223 -0.182 0.000 2.334 106 L HA 0.685 5.042 4.340 0.029 0.000 0.273 106 L C -0.219 176.679 176.870 0.046 0.000 1.013 106 L CA -0.491 54.290 54.840 -0.099 0.000 0.816 106 L CB 2.074 43.951 42.059 -0.304 0.000 1.278 106 L HN 0.116 nan 8.230 nan 0.000 0.431 107 E N -0.029 120.229 120.200 0.096 0.000 2.227 107 E HA 0.208 4.576 4.350 0.029 0.000 0.268 107 E C -0.641 176.101 176.600 0.238 0.000 0.990 107 E CA -0.811 55.669 56.400 0.133 0.000 0.856 107 E CB 1.259 31.000 29.700 0.069 0.000 1.159 107 E HN 0.452 nan 8.360 nan 0.000 0.401 108 H N 0.908 120.033 119.070 0.091 0.000 3.167 108 H HA -0.101 4.472 4.556 0.029 0.000 0.306 108 H C 0.867 176.211 175.328 0.026 0.000 0.965 108 H CA 1.899 57.945 56.048 -0.003 0.000 1.408 108 H CB 0.160 29.902 29.762 -0.034 0.000 1.406 108 H HN 0.831 nan 8.280 nan 0.000 0.576 109 G N 4.463 112.970 108.800 -0.488 0.000 2.176 109 G HA2 -0.253 3.724 3.960 0.029 0.000 0.253 109 G HA3 -0.253 3.724 3.960 0.029 0.000 0.253 109 G C 0.060 174.900 174.900 -0.100 0.000 0.979 109 G CA 0.233 45.117 45.100 -0.360 0.000 0.641 109 G HN 0.693 nan 8.290 nan 0.000 0.530 110 D N 1.262 121.670 120.400 0.013 0.000 2.419 110 D HA 0.408 5.066 4.640 0.029 0.000 0.236 110 D C 0.845 177.096 176.300 -0.082 0.000 1.165 110 D CA 0.823 54.816 54.000 -0.011 0.000 0.882 110 D CB 0.646 41.444 40.800 -0.004 0.000 1.201 110 D HN 0.116 nan 8.370 nan 0.000 0.443 111 T N 1.228 115.713 114.554 -0.115 0.000 2.832 111 T HA 0.403 4.771 4.350 0.029 0.000 0.296 111 T C 0.008 174.525 174.700 -0.305 0.000 0.968 111 T CA -0.529 61.462 62.100 -0.182 0.000 1.107 111 T CB 0.752 69.563 68.868 -0.096 0.000 0.916 111 T HN -0.010 nan 8.240 nan 0.000 0.517 112 V N 4.242 123.823 119.914 -0.555 0.000 2.735 112 V HA 0.537 4.674 4.120 0.029 0.000 0.310 112 V C -0.651 175.103 176.094 -0.566 0.000 1.061 112 V CA -1.047 60.808 62.300 -0.741 0.000 0.913 112 V CB 1.972 32.882 31.823 -1.522 0.000 1.005 112 V HN 0.661 nan 8.190 nan 0.000 0.428 113 L N 3.808 124.892 121.223 -0.232 0.000 2.280 113 L HA 0.947 5.304 4.340 0.029 0.000 0.287 113 L C 0.223 177.194 176.870 0.170 0.000 1.023 113 L CA 0.475 55.323 54.840 0.013 0.000 0.819 113 L CB 0.899 43.042 42.059 0.141 0.000 1.212 113 L HN 0.803 nan 8.230 nan 0.000 0.420 114 G N 4.008 112.905 108.800 0.161 0.000 2.730 114 G HA2 0.441 4.419 3.960 0.029 0.000 0.289 114 G HA3 0.441 4.419 3.960 0.029 0.000 0.289 114 G C -1.182 173.397 174.900 -0.536 0.000 1.341 114 G CA -0.971 44.177 45.100 0.081 0.000 0.932 114 G HN 0.659 nan 8.290 nan 0.000 0.481 115 M N 1.691 120.892 119.600 -0.664 0.000 2.219 115 M HA 0.136 4.634 4.480 0.029 0.000 0.353 115 M C 0.622 176.633 176.300 -0.482 0.000 1.304 115 M CA -0.606 54.125 55.300 -0.949 0.000 1.115 115 M CB 0.381 32.757 32.600 -0.373 0.000 1.664 115 M HN 0.593 nan 8.290 nan 0.000 0.459 116 N N 3.952 122.342 118.700 -0.517 0.000 2.301 116 N HA -0.101 4.656 4.740 0.029 0.000 0.267 116 N C 0.460 175.815 175.510 -0.259 0.000 1.304 116 N CA 0.235 53.034 53.050 -0.418 0.000 0.851 116 N CB 0.528 38.569 38.487 -0.743 0.000 1.070 116 N HN 0.723 nan 8.380 nan 0.000 0.483 117 L N 3.424 124.519 121.223 -0.213 0.000 2.083 117 L HA -0.178 4.180 4.340 0.029 0.000 0.209 117 L C 2.346 179.148 176.870 -0.114 0.000 1.083 117 L CA 1.579 56.325 54.840 -0.158 0.000 0.752 117 L CB -0.676 41.272 42.059 -0.185 0.000 0.899 117 L HN 0.756 nan 8.230 nan 0.000 0.433 118 S N -2.880 112.756 115.700 -0.106 0.000 2.562 118 S HA -0.056 4.432 4.470 0.029 0.000 0.221 118 S C 1.539 176.196 174.600 0.095 0.000 0.975 118 S CA 0.327 58.511 58.200 -0.027 0.000 0.918 118 S CB -0.673 62.512 63.200 -0.026 0.000 0.772 118 S HN 0.584 nan 8.310 nan 0.000 0.531 119 H N -0.117 118.856 119.070 -0.162 0.000 2.622 119 H HA 0.352 4.926 4.556 0.029 0.000 0.269 119 H C 1.565 176.862 175.328 -0.052 0.000 0.977 119 H CA 0.111 56.081 56.048 -0.131 0.000 1.179 119 H CB 0.741 30.406 29.762 -0.161 0.000 1.458 119 H HN 0.614 nan 8.280 nan 0.000 0.531 120 G N 0.439 109.272 108.800 0.056 0.000 2.935 120 G HA2 -0.168 3.809 3.960 0.029 0.000 0.213 120 G HA3 -0.168 3.809 3.960 0.029 0.000 0.213 120 G C 0.709 175.631 174.900 0.035 0.000 0.984 120 G CA -0.313 44.818 45.100 0.053 0.000 0.790 120 G HN 0.496 nan 8.290 nan 0.000 0.538 121 G N -0.127 108.675 108.800 0.004 0.000 2.594 121 G HA2 0.442 4.420 3.960 0.029 0.000 0.243 121 G HA3 0.442 4.420 3.960 0.029 0.000 0.243 121 G C -0.208 174.686 174.900 -0.010 0.000 1.229 121 G CA 0.123 45.263 45.100 0.065 0.000 0.843 121 G HN 0.439 nan 8.290 nan 0.000 0.578 122 H N 1.133 120.039 119.070 -0.274 0.000 2.488 122 H HA 0.161 4.735 4.556 0.030 0.000 0.347 122 H C 1.398 176.470 175.328 -0.427 0.000 1.174 122 H CA -0.893 54.863 56.048 -0.487 0.000 1.307 122 H CB 1.297 30.603 29.762 -0.760 0.000 1.517 122 H HN 0.341 nan 8.280 nan 0.000 0.554 123 L N 2.259 122.807 121.223 -1.125 0.000 2.054 123 L HA -0.257 4.101 4.340 0.029 0.000 0.220 123 L C 2.129 178.668 176.870 -0.552 0.000 1.081 123 L CA 2.535 56.894 54.840 -0.801 0.000 0.780 123 L CB -0.613 40.934 42.059 -0.853 0.000 0.893 123 L HN 0.774 nan 8.230 nan 0.000 0.438 124 T N -5.380 108.920 114.554 -0.423 0.000 3.194 124 T HA -0.077 4.291 4.350 0.029 0.000 0.251 124 T C 0.869 175.563 174.700 -0.010 0.000 1.132 124 T CA 0.212 62.256 62.100 -0.094 0.000 1.028 124 T CB -0.687 68.343 68.868 0.270 0.000 0.976 124 T HN 0.537 nan 8.240 nan 0.000 0.535 125 H N 0.497 119.433 119.070 -0.225 0.000 2.550 125 H HA 0.504 5.078 4.556 0.029 0.000 0.304 125 H C 1.413 176.172 175.328 -0.947 0.000 1.086 125 H CA -0.464 55.398 56.048 -0.311 0.000 1.089 125 H CB 0.126 29.863 29.762 -0.041 0.000 1.528 125 H HN 0.502 nan 8.280 nan 0.000 0.539 126 G N 0.868 108.930 108.800 -1.230 0.000 2.164 126 G HA2 -0.279 3.698 3.960 0.029 0.000 0.154 126 G HA3 -0.279 3.698 3.960 0.029 0.000 0.154 126 G C 0.212 174.763 174.900 -0.581 0.000 1.014 126 G CA -0.042 44.212 45.100 -1.411 0.000 0.683 126 G HN 0.390 nan 8.290 nan 0.000 0.500 127 S N 1.339 116.768 115.700 -0.452 0.000 2.552 127 S HA 0.403 4.891 4.470 0.029 0.000 0.289 127 S C 0.030 174.499 174.600 -0.219 0.000 1.304 127 S CA 0.007 58.035 58.200 -0.286 0.000 1.063 127 S CB 1.117 64.160 63.200 -0.263 0.000 0.848 127 S HN 0.185 nan 8.310 nan 0.000 0.499 128 P HA -0.012 nan 4.420 nan 0.000 0.234 128 P C 0.970 178.234 177.300 -0.061 0.000 1.167 128 P CA 0.689 63.736 63.100 -0.088 0.000 0.763 128 P CB -0.281 31.384 31.700 -0.058 0.000 0.835 129 V N -4.559 115.315 119.914 -0.066 0.000 3.578 129 V HA 0.282 4.420 4.120 0.029 0.000 0.290 129 V C 0.722 176.799 176.094 -0.027 0.000 1.376 129 V CA -0.414 61.868 62.300 -0.030 0.000 1.083 129 V CB -0.858 30.960 31.823 -0.008 0.000 0.911 129 V HN 0.005 nan 8.190 nan 0.000 0.433 130 N N 0.667 119.321 118.700 -0.077 0.000 2.430 130 N HA 0.236 4.993 4.740 0.029 0.000 0.298 130 N C 1.011 176.484 175.510 -0.062 0.000 1.130 130 N CA -0.125 52.888 53.050 -0.062 0.000 0.894 130 N CB 2.107 40.479 38.487 -0.190 0.000 1.209 130 N HN 0.229 nan 8.380 nan 0.000 0.503 131 F N 2.321 122.280 119.950 0.016 0.000 2.154 131 F HA -0.200 4.345 4.527 0.030 0.000 0.301 131 F C 2.285 178.126 175.800 0.068 0.000 1.087 131 F CA 1.530 59.556 58.000 0.044 0.000 1.274 131 F CB -1.026 38.025 39.000 0.084 0.000 1.009 131 F HN 0.448 nan 8.300 nan 0.000 0.485 132 S N 0.469 115.543 115.700 -1.043 0.000 2.356 132 S HA -0.072 4.416 4.470 0.029 0.000 0.223 132 S C 2.282 176.741 174.600 -0.235 0.000 1.032 132 S CA 1.016 58.824 58.200 -0.654 0.000 1.005 132 S CB -1.686 61.000 63.200 -0.858 0.000 0.867 132 S HN 0.572 nan 8.310 nan 0.000 0.449 133 G N 0.312 108.913 108.800 -0.333 0.000 2.572 133 G HA2 0.112 4.089 3.960 0.029 0.000 0.216 133 G HA3 0.112 4.089 3.960 0.029 0.000 0.216 133 G C 1.290 176.160 174.900 -0.050 0.000 1.133 133 G CA 0.624 45.633 45.100 -0.152 0.000 0.791 133 G HN 0.475 nan 8.290 nan 0.000 0.538 134 V N -0.089 119.788 119.914 -0.062 0.000 2.599 134 V HA -0.044 4.093 4.120 0.029 0.000 0.245 134 V C 2.519 178.587 176.094 -0.043 0.000 1.046 134 V CA 1.873 64.160 62.300 -0.022 0.000 1.065 134 V CB 0.492 32.326 31.823 0.018 0.000 0.703 134 V HN 0.421 nan 8.190 nan 0.000 0.464 135 Q N -0.760 118.962 119.800 -0.130 0.000 2.250 135 Q HA 0.071 4.428 4.340 0.029 0.000 0.200 135 Q C -0.132 175.468 176.000 -0.666 0.000 0.941 135 Q CA 0.977 56.567 55.803 -0.356 0.000 0.872 135 Q CB 0.235 28.662 28.738 -0.519 0.000 0.965 135 Q HN 0.631 nan 8.270 nan 0.000 0.480 136 Y N -0.581 119.720 120.300 0.001 0.000 2.570 136 Y HA 0.409 4.976 4.550 0.029 0.000 0.345 136 Y C -0.553 175.329 175.900 -0.031 0.000 1.014 136 Y CA -1.859 56.197 58.100 -0.074 0.000 1.063 136 Y CB 0.891 39.273 38.460 -0.130 0.000 1.272 136 Y HN -0.151 nan 8.280 nan 0.000 0.477 137 N N 1.530 120.241 118.700 0.019 0.000 2.555 137 N HA 0.207 4.964 4.740 0.029 0.000 0.244 137 N C -1.737 173.716 175.510 -0.094 0.000 1.114 137 N CA -0.075 52.957 53.050 -0.031 0.000 0.963 137 N CB -0.316 38.127 38.487 -0.074 0.000 1.276 137 N HN 0.412 nan 8.380 nan 0.000 0.510 138 F N 2.543 122.424 119.950 -0.116 0.000 2.410 138 F HA 0.261 4.806 4.527 0.030 0.000 0.348 138 F C 0.714 176.408 175.800 -0.177 0.000 1.106 138 F CA -0.461 57.453 58.000 -0.142 0.000 1.163 138 F CB 0.848 39.762 39.000 -0.143 0.000 1.129 138 F HN 0.131 nan 8.300 nan 0.000 0.516 139 V N 0.819 120.676 119.914 -0.095 0.000 3.019 139 V HA 0.986 5.124 4.120 0.029 0.000 0.317 139 V C -0.584 175.467 176.094 -0.072 0.000 1.094 139 V CA -1.138 61.050 62.300 -0.186 0.000 1.000 139 V CB 1.412 32.922 31.823 -0.522 0.000 1.060 139 V HN 0.879 nan 8.190 nan 0.000 0.443 140 A N 2.124 124.889 122.820 -0.093 0.000 2.386 140 A HA 0.909 5.247 4.320 0.029 0.000 0.311 140 A C -0.989 176.554 177.584 -0.068 0.000 1.068 140 A CA -0.725 51.227 52.037 -0.142 0.000 0.743 140 A CB 1.408 20.279 19.000 -0.215 0.000 1.258 140 A HN 1.530 nan 8.150 nan 0.000 0.429 141 Y N 0.150 120.435 120.300 -0.025 0.000 2.453 141 Y HA 0.829 5.396 4.550 0.029 0.000 0.326 141 Y C 0.488 176.346 175.900 -0.069 0.000 1.186 141 Y CA -0.832 57.251 58.100 -0.029 0.000 1.200 141 Y CB 0.947 39.399 38.460 -0.012 0.000 1.247 141 Y HN 0.771 nan 8.280 nan 0.000 0.482 142 G N 0.429 109.327 108.800 0.163 0.000 2.735 142 G HA2 0.589 4.566 3.960 0.029 0.000 0.301 142 G HA3 0.589 4.566 3.960 0.029 0.000 0.301 142 G C -0.963 174.133 174.900 0.327 0.000 1.279 142 G CA -0.719 44.500 45.100 0.199 0.000 1.019 142 G HN 1.068 nan 8.290 nan 0.000 0.497 143 V N -1.859 118.331 119.914 0.460 0.000 2.837 143 V HA 0.495 4.632 4.120 0.029 0.000 0.310 143 V C 0.204 176.494 176.094 0.327 0.000 1.059 143 V CA -1.141 61.331 62.300 0.288 0.000 1.004 143 V CB 1.741 33.719 31.823 0.259 0.000 1.045 143 V HN 0.689 nan 8.190 nan 0.000 0.465 144 D N 2.810 123.341 120.400 0.218 0.000 2.455 144 D HA 0.151 4.809 4.640 0.029 0.000 0.241 144 D C -1.768 174.603 176.300 0.119 0.000 1.138 144 D CA -1.123 52.961 54.000 0.141 0.000 0.877 144 D CB 2.023 42.860 40.800 0.061 0.000 1.187 144 D HN 0.423 nan 8.370 nan 0.000 0.451 145 P HA -0.060 nan 4.420 nan 0.000 0.222 145 P C 0.540 177.705 177.300 -0.225 0.000 1.147 145 P CA 0.950 63.882 63.100 -0.279 0.000 0.790 145 P CB 0.483 31.865 31.700 -0.529 0.000 0.780 146 E N -1.398 118.655 120.200 -0.244 0.000 2.132 146 E HA -0.040 4.328 4.350 0.029 0.000 0.193 146 E C 1.958 178.266 176.600 -0.485 0.000 0.951 146 E CA 1.416 57.631 56.400 -0.307 0.000 0.843 146 E CB -0.955 28.646 29.700 -0.164 0.000 0.807 146 E HN 0.212 nan 8.360 nan 0.000 0.467 147 T N -2.880 111.491 114.554 -0.305 0.000 3.067 147 T HA -0.027 4.340 4.350 0.029 0.000 0.257 147 T C 0.184 174.803 174.700 -0.136 0.000 1.105 147 T CA 0.824 62.806 62.100 -0.196 0.000 1.104 147 T CB -0.398 68.443 68.868 -0.044 0.000 0.925 147 T HN 0.356 nan 8.240 nan 0.000 0.498 148 H N -0.775 118.350 119.070 0.092 0.000 3.010 148 H HA -0.106 4.468 4.556 0.030 0.000 0.272 148 H C -0.367 175.095 175.328 0.224 0.000 1.151 148 H CA 0.169 56.294 56.048 0.129 0.000 1.159 148 H CB -2.414 27.399 29.762 0.086 0.000 1.295 148 H HN 0.347 nan 8.280 nan 0.000 0.344 149 V N 1.349 121.428 119.914 0.274 0.000 2.567 149 V HA 0.136 4.273 4.120 0.029 0.000 0.289 149 V C 1.345 177.592 176.094 0.256 0.000 1.049 149 V CA -0.504 62.004 62.300 0.347 0.000 0.969 149 V CB 1.421 33.387 31.823 0.239 0.000 0.995 149 V HN 0.202 nan 8.190 nan 0.000 0.471 150 I N 3.484 124.163 120.570 0.182 0.000 2.906 150 I HA -0.070 4.118 4.170 0.029 0.000 0.301 150 I C 0.682 176.647 176.117 -0.253 0.000 1.221 150 I CA 0.608 61.808 61.300 -0.166 0.000 1.435 150 I CB 0.059 37.747 38.000 -0.519 0.000 1.345 150 I HN 0.640 nan 8.210 nan 0.000 0.558 151 D N 7.025 127.336 120.400 -0.149 0.000 2.422 151 D HA 0.041 4.699 4.640 0.029 0.000 0.227 151 D C 0.563 176.726 176.300 -0.227 0.000 1.190 151 D CA -0.055 53.895 54.000 -0.082 0.000 0.905 151 D CB 0.444 41.265 40.800 0.036 0.000 1.034 151 D HN 0.337 nan 8.370 nan 0.000 0.507 152 Y N 1.542 121.769 120.300 -0.123 0.000 2.421 152 Y HA -0.102 4.466 4.550 0.029 0.000 0.292 152 Y C 1.981 177.767 175.900 -0.189 0.000 1.136 152 Y CA 0.600 58.551 58.100 -0.249 0.000 1.255 152 Y CB 0.234 38.537 38.460 -0.261 0.000 0.991 152 Y HN 0.387 nan 8.280 nan 0.000 0.552 153 D N -0.184 120.226 120.400 0.016 0.000 2.183 153 D HA -0.164 4.494 4.640 0.029 0.000 0.203 153 D C 1.525 177.815 176.300 -0.017 0.000 0.969 153 D CA 1.392 55.390 54.000 -0.004 0.000 0.842 153 D CB -0.182 40.625 40.800 0.012 0.000 0.957 153 D HN 0.410 nan 8.370 nan 0.000 0.484 154 D N 0.363 120.753 120.400 -0.017 0.000 2.123 154 D HA -0.110 4.547 4.640 0.029 0.000 0.200 154 D C 2.151 178.447 176.300 -0.007 0.000 0.976 154 D CA 0.500 54.509 54.000 0.015 0.000 0.831 154 D CB 0.170 41.008 40.800 0.064 0.000 0.974 154 D HN -0.111 nan 8.370 nan 0.000 0.469 155 V N 0.654 120.482 119.914 -0.143 0.000 2.282 155 V HA -0.274 3.864 4.120 0.029 0.000 0.249 155 V C 2.637 178.653 176.094 -0.130 0.000 1.057 155 V CA 2.206 64.342 62.300 -0.274 0.000 1.032 155 V CB -0.657 30.729 31.823 -0.727 0.000 0.645 155 V HN 0.230 nan 8.190 nan 0.000 0.447 156 R N -0.073 120.359 120.500 -0.114 0.000 2.073 156 R HA -0.226 4.131 4.340 0.029 0.000 0.234 156 R C 2.438 178.726 176.300 -0.020 0.000 1.134 156 R CA 2.127 58.191 56.100 -0.060 0.000 0.952 156 R CB -0.300 29.969 30.300 -0.051 0.000 0.850 156 R HN 0.702 nan 8.270 nan 0.000 0.433 157 E N 0.199 120.393 120.200 -0.009 0.000 2.051 157 E HA -0.198 4.170 4.350 0.029 0.000 0.192 157 E C 1.601 178.210 176.600 0.015 0.000 0.991 157 E CA 1.131 57.531 56.400 -0.000 0.000 0.799 157 E CB 0.174 29.878 29.700 0.006 0.000 0.748 157 E HN 0.160 nan 8.360 nan 0.000 0.449 158 K N 0.322 120.764 120.400 0.071 0.000 2.063 158 K HA -0.145 4.193 4.320 0.029 0.000 0.208 158 K C 2.110 178.811 176.600 0.168 0.000 1.048 158 K CA 1.130 57.524 56.287 0.179 0.000 0.928 158 K CB -0.482 32.162 32.500 0.239 0.000 0.713 158 K HN 0.210 nan 8.250 nan 0.000 0.442 159 A N 1.686 124.564 122.820 0.096 0.000 1.902 159 A HA -0.179 4.158 4.320 0.029 0.000 0.217 159 A C 2.245 179.852 177.584 0.038 0.000 1.181 159 A CA 1.470 53.550 52.037 0.072 0.000 0.623 159 A CB -0.390 18.634 19.000 0.041 0.000 0.818 159 A HN 0.272 nan 8.150 nan 0.000 0.443 160 R N -1.358 119.146 120.500 0.007 0.000 2.090 160 R HA -0.007 4.350 4.340 0.029 0.000 0.228 160 R C 2.096 178.367 176.300 -0.048 0.000 1.110 160 R CA 1.201 57.291 56.100 -0.017 0.000 0.973 160 R CB -0.412 29.875 30.300 -0.022 0.000 0.869 160 R HN 0.491 nan 8.270 nan 0.000 0.440 161 L N 0.057 121.222 121.223 -0.097 0.000 2.023 161 L HA -0.109 4.249 4.340 0.029 0.000 0.205 161 L C 1.840 178.559 176.870 -0.253 0.000 1.073 161 L CA 1.877 56.581 54.840 -0.226 0.000 0.745 161 L CB -0.298 41.529 42.059 -0.388 0.000 0.900 161 L HN 0.188 nan 8.230 nan 0.000 0.435 162 H N -0.007 119.062 119.070 -0.002 0.000 2.562 162 H HA 0.227 4.801 4.556 0.030 0.000 0.267 162 H C 0.034 175.352 175.328 -0.017 0.000 0.959 162 H CA 0.120 56.162 56.048 -0.010 0.000 1.204 162 H CB 0.237 29.992 29.762 -0.011 0.000 1.430 162 H HN 0.154 nan 8.280 nan 0.000 0.545 163 R N 0.568 121.113 120.500 0.075 0.000 3.127 163 R HA -0.104 4.254 4.340 0.029 0.000 0.247 163 R C -2.602 173.717 176.300 0.031 0.000 0.896 163 R CA -0.019 56.104 56.100 0.037 0.000 0.624 163 R CB -2.365 27.945 30.300 0.016 0.000 1.154 163 R HN 0.439 nan 8.270 nan 0.000 0.474 164 P HA 0.074 nan 4.420 nan 0.000 0.272 164 P C 0.628 177.922 177.300 -0.011 0.000 1.223 164 P CA -0.258 62.832 63.100 -0.016 0.000 0.784 164 P CB 0.875 32.560 31.700 -0.024 0.000 0.923 165 K N 0.597 120.978 120.400 -0.031 0.000 2.228 165 K HA 0.013 4.351 4.320 0.029 0.000 0.202 165 K C 0.326 176.975 176.600 0.083 0.000 1.051 165 K CA 0.548 56.848 56.287 0.022 0.000 0.960 165 K CB 0.009 32.516 32.500 0.011 0.000 0.743 165 K HN 0.309 nan 8.250 nan 0.000 0.458 166 L N 0.863 122.088 121.223 0.003 0.000 2.455 166 L HA 0.456 4.814 4.340 0.029 0.000 0.264 166 L C -1.569 175.314 176.870 0.022 0.000 0.968 166 L CA -0.596 54.271 54.840 0.046 0.000 0.827 166 L CB 1.919 43.950 42.059 -0.048 0.000 1.317 166 L HN -0.088 nan 8.230 nan 0.000 0.407 167 I N 4.921 125.564 120.570 0.122 0.000 2.404 167 I HA 0.510 4.698 4.170 0.029 0.000 0.293 167 I C -0.795 175.420 176.117 0.163 0.000 0.992 167 I CA -0.995 60.404 61.300 0.165 0.000 1.149 167 I CB 1.981 40.126 38.000 0.242 0.000 1.315 167 I HN 0.254 nan 8.210 nan 0.000 0.446 168 V N 5.500 125.508 119.914 0.156 0.000 2.398 168 V HA 0.693 4.830 4.120 0.029 0.000 0.286 168 V C 0.243 176.329 176.094 -0.014 0.000 1.026 168 V CA -0.446 61.885 62.300 0.050 0.000 0.868 168 V CB 1.403 33.231 31.823 0.009 0.000 0.982 168 V HN 0.839 nan 8.190 nan 0.000 0.443 169 A N 4.108 126.791 122.820 -0.229 0.000 2.355 169 A HA 1.056 5.394 4.320 0.029 0.000 0.324 169 A C 0.027 177.509 177.584 -0.171 0.000 1.117 169 A CA 0.066 51.816 52.037 -0.478 0.000 0.785 169 A CB 1.536 19.858 19.000 -1.129 0.000 1.254 169 A HN 2.461 nan 8.150 nan 0.000 0.453 170 A N -0.658 122.134 122.820 -0.047 0.000 2.435 170 A HA 0.579 4.917 4.320 0.029 0.000 0.686 170 A C -0.352 177.341 177.584 0.182 0.000 0.140 170 A CA -0.038 52.065 52.037 0.110 0.000 0.030 170 A CB -1.402 17.668 19.000 0.116 0.000 3.972 170 A HN 2.968 nan 8.150 nan 0.000 0.548 171 A N -0.764 122.193 122.820 0.228 0.000 2.610 171 A HA 0.950 5.288 4.320 0.029 0.000 0.291 171 A C 0.625 178.262 177.584 0.089 0.000 1.086 171 A CA 0.740 52.894 52.037 0.194 0.000 0.677 171 A CB 0.488 19.586 19.000 0.164 0.000 1.278 171 A HN 2.475 nan 8.150 nan 0.000 0.414 172 S N -0.702 114.996 115.700 -0.003 0.000 2.511 172 S HA 0.482 4.970 4.470 0.029 0.000 0.214 172 S C 0.740 175.101 174.600 -0.398 0.000 0.997 172 S CA 0.825 58.884 58.200 -0.235 0.000 0.908 172 S CB 0.506 63.736 63.200 0.050 0.000 0.803 172 S HN 2.158 nan 8.310 nan 0.000 0.504 173 A N 0.417 123.148 122.820 -0.149 0.000 3.106 173 A HA 0.518 4.855 4.320 0.029 0.000 0.227 173 A C -0.904 176.701 177.584 0.034 0.000 0.920 173 A CA -0.426 51.547 52.037 -0.106 0.000 1.088 173 A CB -0.044 18.912 19.000 -0.072 0.000 1.233 173 A HN 0.432 nan 8.150 nan 0.000 0.503 174 Y N 1.899 122.148 120.300 -0.086 0.000 2.356 174 Y HA 0.530 5.097 4.550 0.029 0.000 0.334 174 Y C -2.162 173.733 175.900 -0.009 0.000 0.958 174 Y CA -2.325 55.769 58.100 -0.010 0.000 1.196 174 Y CB 2.095 40.589 38.460 0.057 0.000 1.137 174 Y HN 0.252 nan 8.280 nan 0.000 0.485 175 P HA 0.087 nan 4.420 nan 0.000 0.249 175 P C -0.240 176.849 177.300 -0.352 0.000 1.229 175 P CA 0.598 63.517 63.100 -0.302 0.000 0.788 175 P CB 0.510 32.079 31.700 -0.217 0.000 1.072 176 R N -0.131 119.948 120.500 -0.701 0.000 2.873 176 R HA 0.490 4.847 4.340 0.029 0.000 0.264 176 R C 0.405 176.647 176.300 -0.097 0.000 1.026 176 R CA -1.475 54.372 56.100 -0.421 0.000 1.002 176 R CB 0.821 30.859 30.300 -0.437 0.000 1.174 176 R HN 0.011 nan 8.270 nan 0.000 0.488 177 I N 2.293 122.874 120.570 0.019 0.000 2.683 177 I HA 0.014 4.202 4.170 0.029 0.000 0.286 177 I C 0.559 176.779 176.117 0.172 0.000 1.175 177 I CA 0.411 61.730 61.300 0.032 0.000 1.429 177 I CB 0.298 38.159 38.000 -0.231 0.000 1.371 177 I HN 0.239 nan 8.210 nan 0.000 0.569 178 I N 5.689 126.365 120.570 0.177 0.000 2.396 178 I HA 0.089 4.277 4.170 0.029 0.000 0.292 178 I C 0.291 176.162 176.117 -0.409 0.000 0.999 178 I CA -0.249 61.065 61.300 0.024 0.000 1.310 178 I CB 0.871 38.823 38.000 -0.081 0.000 1.404 178 I HN 0.492 nan 8.210 nan 0.000 0.496 179 D N 6.368 126.720 120.400 -0.080 0.000 2.468 179 D HA 0.142 4.800 4.640 0.029 0.000 0.218 179 D C 0.721 176.957 176.300 -0.106 0.000 1.155 179 D CA -0.051 53.801 54.000 -0.247 0.000 0.924 179 D CB 0.326 40.864 40.800 -0.436 0.000 1.029 179 D HN 0.347 nan 8.370 nan 0.000 0.515 180 F N 1.755 121.700 119.950 -0.007 0.000 2.293 180 F HA -0.081 4.463 4.527 0.029 0.000 0.300 180 F C 2.506 178.102 175.800 -0.339 0.000 1.086 180 F CA 0.506 58.468 58.000 -0.063 0.000 1.375 180 F CB -0.043 38.917 39.000 -0.066 0.000 1.045 180 F HN 0.427 nan 8.300 nan 0.000 0.516 181 A N 0.604 123.064 122.820 -0.601 0.000 1.902 181 A HA -0.204 4.134 4.320 0.029 0.000 0.217 181 A C 2.206 179.695 177.584 -0.157 0.000 1.181 181 A CA 1.612 53.325 52.037 -0.540 0.000 0.623 181 A CB -0.545 18.185 19.000 -0.449 0.000 0.818 181 A HN 0.294 nan 8.150 nan 0.000 0.443 182 K N -1.568 118.718 120.400 -0.190 0.000 2.057 182 K HA -0.074 4.263 4.320 0.029 0.000 0.206 182 K C 1.685 178.235 176.600 -0.083 0.000 1.050 182 K CA 1.425 57.590 56.287 -0.204 0.000 0.935 182 K CB -0.335 31.862 32.500 -0.505 0.000 0.715 182 K HN 0.464 nan 8.250 nan 0.000 0.439 183 F N 1.196 121.163 119.950 0.028 0.000 2.126 183 F HA -0.207 4.338 4.527 0.031 0.000 0.299 183 F C 2.625 178.471 175.800 0.077 0.000 1.096 183 F CA 1.342 59.391 58.000 0.081 0.000 1.255 183 F CB -0.169 38.922 39.000 0.152 0.000 0.997 183 F HN -0.060 nan 8.300 nan 0.000 0.479 184 R N 0.860 121.516 120.500 0.260 0.000 2.075 184 R HA -0.155 4.202 4.340 0.029 0.000 0.232 184 R C 2.050 178.427 176.300 0.129 0.000 1.126 184 R CA 1.769 57.990 56.100 0.201 0.000 0.963 184 R CB -0.774 29.664 30.300 0.231 0.000 0.858 184 R HN 0.402 nan 8.270 nan 0.000 0.435 185 E N -0.204 120.043 120.200 0.078 0.000 2.085 185 E HA -0.193 4.174 4.350 0.029 0.000 0.194 185 E C 1.875 178.490 176.600 0.026 0.000 0.994 185 E CA 1.764 58.187 56.400 0.037 0.000 0.801 185 E CB -0.145 29.552 29.700 -0.005 0.000 0.743 185 E HN 0.424 nan 8.360 nan 0.000 0.453 186 I N 0.766 121.343 120.570 0.012 0.000 2.202 186 I HA -0.247 3.941 4.170 0.029 0.000 0.242 186 I C 2.595 178.738 176.117 0.043 0.000 1.091 186 I CA 0.967 62.267 61.300 -0.000 0.000 1.368 186 I CB -0.347 37.616 38.000 -0.062 0.000 1.058 186 I HN 0.166 nan 8.210 nan 0.000 0.410 187 A N 0.609 123.486 122.820 0.096 0.000 1.908 187 A HA -0.271 4.067 4.320 0.029 0.000 0.218 187 A C 1.953 179.586 177.584 0.082 0.000 1.181 187 A CA 2.280 54.388 52.037 0.119 0.000 0.627 187 A CB -0.673 18.446 19.000 0.198 0.000 0.818 187 A HN 0.353 nan 8.150 nan 0.000 0.445 188 D N -0.814 119.635 120.400 0.082 0.000 2.117 188 D HA -0.151 4.507 4.640 0.029 0.000 0.197 188 D C 1.889 178.205 176.300 0.027 0.000 0.987 188 D CA 1.451 55.485 54.000 0.057 0.000 0.829 188 D CB -0.366 40.469 40.800 0.058 0.000 0.961 188 D HN 0.748 nan 8.370 nan 0.000 0.460 189 E N 0.364 120.577 120.200 0.023 0.000 2.110 189 E HA -0.145 4.222 4.350 0.029 0.000 0.193 189 E C 1.721 178.324 176.600 0.004 0.000 0.988 189 E CA 1.210 57.616 56.400 0.009 0.000 0.804 189 E CB 0.279 29.981 29.700 0.002 0.000 0.745 189 E HN 0.237 nan 8.360 nan 0.000 0.458 190 V N -3.384 116.536 119.914 0.009 0.000 3.621 190 V HA 0.430 4.568 4.120 0.029 0.000 0.285 190 V C 1.035 177.124 176.094 -0.008 0.000 1.346 190 V CA 0.357 62.659 62.300 0.003 0.000 1.104 190 V CB 0.056 31.886 31.823 0.013 0.000 0.913 190 V HN 0.271 nan 8.190 nan 0.000 0.432 191 G N 0.403 109.193 108.800 -0.016 0.000 2.246 191 G HA2 0.006 3.983 3.960 0.029 0.000 0.273 191 G HA3 0.006 3.983 3.960 0.029 0.000 0.273 191 G C 0.186 175.027 174.900 -0.097 0.000 1.055 191 G CA 0.404 45.470 45.100 -0.056 0.000 0.851 191 G HN 1.665 nan 8.290 nan 0.000 0.500 192 A N -0.615 122.173 122.820 -0.054 0.000 2.325 192 A HA 0.828 5.166 4.320 0.029 0.000 0.333 192 A C 0.020 177.567 177.584 -0.061 0.000 1.155 192 A CA -0.824 51.190 52.037 -0.038 0.000 0.814 192 A CB 0.880 19.910 19.000 0.049 0.000 1.206 192 A HN 0.554 nan 8.150 nan 0.000 0.482 193 Y N 0.161 120.442 120.300 -0.033 0.000 2.457 193 Y HA 0.331 4.899 4.550 0.030 0.000 0.341 193 Y C 0.331 176.347 175.900 0.195 0.000 1.240 193 Y CA 0.420 58.478 58.100 -0.070 0.000 1.437 193 Y CB 0.633 39.054 38.460 -0.065 0.000 1.328 193 Y HN 0.553 nan 8.280 nan 0.000 0.588 194 L N 5.042 126.636 121.223 0.618 0.000 2.305 194 L HA 0.503 4.860 4.340 0.029 0.000 0.284 194 L C -0.793 176.282 176.870 0.341 0.000 1.013 194 L CA -0.803 54.273 54.840 0.394 0.000 0.819 194 L CB 1.088 43.329 42.059 0.304 0.000 1.227 194 L HN 0.729 nan 8.230 nan 0.000 0.417 195 M N 5.787 125.529 119.600 0.237 0.000 2.294 195 M HA 0.602 5.099 4.480 0.029 0.000 0.335 195 M C -1.724 174.591 176.300 0.025 0.000 1.079 195 M CA -0.635 54.769 55.300 0.172 0.000 0.982 195 M CB 1.591 34.281 32.600 0.150 0.000 1.651 195 M HN 0.409 nan 8.290 nan 0.000 0.437 196 V N 4.239 124.126 119.914 -0.045 0.000 2.384 196 V HA 0.277 4.415 4.120 0.029 0.000 0.287 196 V C -0.632 175.394 176.094 -0.113 0.000 1.020 196 V CA -0.590 61.625 62.300 -0.140 0.000 0.850 196 V CB 1.541 33.149 31.823 -0.359 0.000 0.987 196 V HN 0.774 nan 8.190 nan 0.000 0.436 197 D N 5.732 126.090 120.400 -0.069 0.000 2.456 197 D HA 0.248 4.906 4.640 0.029 0.000 0.219 197 D C 0.765 177.069 176.300 0.007 0.000 1.126 197 D CA -0.473 53.521 54.000 -0.011 0.000 0.890 197 D CB 1.138 42.006 40.800 0.113 0.000 1.025 197 D HN 0.609 nan 8.370 nan 0.000 0.511 198 M N 1.674 121.233 119.600 -0.069 0.000 2.530 198 M HA 0.367 4.865 4.480 0.029 0.000 0.231 198 M C 1.380 177.648 176.300 -0.053 0.000 1.180 198 M CA -0.375 54.888 55.300 -0.061 0.000 0.985 198 M CB 0.664 33.173 32.600 -0.153 0.000 1.623 198 M HN 0.132 nan 8.290 nan 0.000 0.475 199 A N 1.274 124.066 122.820 -0.047 0.000 1.896 199 A HA -0.244 4.094 4.320 0.029 0.000 0.220 199 A C 2.097 179.606 177.584 -0.127 0.000 1.206 199 A CA 2.169 54.139 52.037 -0.113 0.000 0.647 199 A CB -1.395 17.524 19.000 -0.135 0.000 0.828 199 A HN 0.759 nan 8.150 nan 0.000 0.455 200 H N -0.540 118.489 119.070 -0.068 0.000 2.389 200 H HA -0.037 4.538 4.556 0.032 0.000 0.299 200 H C 1.906 177.101 175.328 -0.221 0.000 1.081 200 H CA 1.777 57.789 56.048 -0.059 0.000 1.345 200 H CB -0.028 29.831 29.762 0.163 0.000 1.393 200 H HN 0.733 nan 8.280 nan 0.000 0.520 201 I N -2.591 117.974 120.570 -0.009 0.000 3.956 201 I HA 0.336 4.524 4.170 0.029 0.000 0.333 201 I C 2.243 178.352 176.117 -0.014 0.000 1.302 201 I CA 0.215 61.476 61.300 -0.066 0.000 1.122 201 I CB 0.155 38.078 38.000 -0.128 0.000 1.013 201 I HN -0.090 nan 8.210 nan 0.000 0.405 202 A N 2.281 125.098 122.820 -0.004 0.000 1.917 202 A HA -0.099 4.239 4.320 0.029 0.000 0.219 202 A C 2.354 180.114 177.584 0.293 0.000 1.182 202 A CA 2.140 54.238 52.037 0.101 0.000 0.633 202 A CB -1.461 17.550 19.000 0.019 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.448 203 G N -0.299 108.644 108.800 0.238 0.000 2.408 203 G HA2 -0.122 3.856 3.960 0.029 0.000 0.217 203 G HA3 -0.122 3.856 3.960 0.029 0.000 0.217 203 G C 1.530 176.630 174.900 0.334 0.000 1.150 203 G CA 0.996 46.340 45.100 0.408 0.000 0.776 203 G HN 0.459 nan 8.290 nan 0.000 0.542 204 L N 0.288 121.617 121.223 0.177 0.000 2.056 204 L HA -0.062 4.295 4.340 0.029 0.000 0.207 204 L C 2.946 179.951 176.870 0.225 0.000 1.078 204 L CA 0.367 55.300 54.840 0.156 0.000 0.749 204 L CB -0.726 41.416 42.059 0.139 0.000 0.901 204 L HN 0.062 nan 8.230 nan 0.000 0.433 205 V N 0.606 120.680 119.914 0.267 0.000 2.287 205 V HA -0.311 3.827 4.120 0.029 0.000 0.248 205 V C 2.863 179.109 176.094 0.254 0.000 1.053 205 V CA 1.942 64.435 62.300 0.322 0.000 1.027 205 V CB -0.953 31.094 31.823 0.373 0.000 0.646 205 V HN 0.491 nan 8.190 nan 0.000 0.447 206 A N -0.215 122.732 122.820 0.212 0.000 1.978 206 A HA -0.094 4.244 4.320 0.029 0.000 0.220 206 A C 2.167 179.780 177.584 0.049 0.000 1.170 206 A CA 2.059 54.032 52.037 -0.107 0.000 0.636 206 A CB -0.549 18.304 19.000 -0.245 0.000 0.810 206 A HN 0.643 nan 8.150 nan 0.000 0.448 207 A N -2.042 120.888 122.820 0.183 0.000 2.275 207 A HA 0.442 4.780 4.320 0.029 0.000 0.212 207 A C 1.662 179.310 177.584 0.106 0.000 1.201 207 A CA 1.056 53.191 52.037 0.163 0.000 0.843 207 A CB -0.819 18.271 19.000 0.150 0.000 0.873 207 A HN 1.888 nan 8.150 nan 0.000 0.492 208 G N -0.903 107.967 108.800 0.117 0.000 2.147 208 G HA2 -0.238 3.740 3.960 0.029 0.000 0.244 208 G HA3 -0.238 3.740 3.960 0.029 0.000 0.244 208 G C 0.514 175.480 174.900 0.110 0.000 1.005 208 G CA 0.548 45.714 45.100 0.109 0.000 0.713 208 G HN 0.524 nan 8.290 nan 0.000 0.515 209 L N -0.444 120.858 121.223 0.132 0.000 2.640 209 L HA 0.383 4.741 4.340 0.029 0.000 0.230 209 L C 0.903 177.878 176.870 0.176 0.000 1.123 209 L CA -0.175 54.735 54.840 0.116 0.000 0.900 209 L CB 0.307 42.414 42.059 0.080 0.000 1.146 209 L HN 0.409 nan 8.230 nan 0.000 0.484 210 H N 0.331 119.478 119.070 0.128 0.000 2.771 210 H HA 0.359 4.933 4.556 0.030 0.000 0.361 210 H C -2.695 172.757 175.328 0.207 0.000 1.108 210 H CA -1.888 54.256 56.048 0.160 0.000 1.201 210 H CB 2.711 32.590 29.762 0.195 0.000 1.681 210 H HN -0.254 nan 8.280 nan 0.000 0.534 211 P HA -0.064 nan 4.420 nan 0.000 0.265 211 P C -0.212 177.450 177.300 0.603 0.000 1.187 211 P CA 0.177 63.471 63.100 0.324 0.000 0.766 211 P CB 0.491 32.303 31.700 0.186 0.000 0.820 212 N N 4.077 123.042 118.700 0.440 0.000 2.430 212 N HA 0.097 4.855 4.740 0.029 0.000 0.265 212 N C -1.513 174.171 175.510 0.290 0.000 1.100 212 N CA -2.241 51.011 53.050 0.337 0.000 0.961 212 N CB 0.439 39.066 38.487 0.233 0.000 1.075 212 N HN 0.218 nan 8.380 nan 0.000 0.478 213 P HA -0.064 nan 4.420 nan 0.000 0.229 213 P C 1.359 178.582 177.300 -0.128 0.000 1.160 213 P CA 0.366 63.195 63.100 -0.452 0.000 0.777 213 P CB 0.517 31.514 31.700 -1.171 0.000 0.814 214 V N 2.748 122.611 119.914 -0.085 0.000 2.250 214 V HA -0.171 3.967 4.120 0.029 0.000 0.250 214 V C -0.073 175.962 176.094 -0.098 0.000 1.060 214 V CA 2.885 65.139 62.300 -0.077 0.000 1.030 214 V CB -2.588 29.221 31.823 -0.023 0.000 0.643 214 V HN 0.229 nan 8.190 nan 0.000 0.445 215 P HA -0.122 nan 4.420 nan 0.000 0.225 215 P C 0.877 177.936 177.300 -0.402 0.000 1.148 215 P CA 1.574 64.484 63.100 -0.317 0.000 0.779 215 P CB -0.080 31.338 31.700 -0.470 0.000 0.780 216 Y N -0.546 119.726 120.300 -0.046 0.000 2.498 216 Y HA 0.438 5.005 4.550 0.029 0.000 0.259 216 Y C 1.519 177.351 175.900 -0.115 0.000 1.086 216 Y CA -0.241 57.838 58.100 -0.035 0.000 1.287 216 Y CB -0.225 38.284 38.460 0.081 0.000 1.146 216 Y HN -0.149 nan 8.280 nan 0.000 0.523 217 A N -0.633 122.174 122.820 -0.020 0.000 2.312 217 A HA 0.406 4.743 4.320 0.029 0.000 0.326 217 A C -0.119 177.348 177.584 -0.196 0.000 1.172 217 A CA -0.432 51.554 52.037 -0.085 0.000 0.821 217 A CB 0.343 19.297 19.000 -0.076 0.000 1.166 217 A HN 0.449 nan 8.150 nan 0.000 0.493 218 H N 0.822 119.829 119.070 -0.106 0.000 2.395 218 H HA 0.124 4.697 4.556 0.029 0.000 0.299 218 H C -0.663 174.175 175.328 -0.817 0.000 1.070 218 H CA 2.022 57.818 56.048 -0.419 0.000 1.356 218 H CB -0.021 29.370 29.762 -0.619 0.000 1.401 218 H HN 0.575 nan 8.280 nan 0.000 0.524 219 F N -0.446 119.533 119.950 0.048 0.000 2.556 219 F HA 0.483 5.027 4.527 0.029 0.000 0.314 219 F C -0.849 174.907 175.800 -0.074 0.000 1.106 219 F CA -1.214 56.764 58.000 -0.037 0.000 0.911 219 F CB 1.923 40.858 39.000 -0.108 0.000 1.190 219 F HN -0.340 nan 8.300 nan 0.000 0.448 220 V N 1.708 121.659 119.914 0.061 0.000 2.444 220 V HA 0.593 4.730 4.120 0.029 0.000 0.294 220 V C -0.249 175.797 176.094 -0.079 0.000 1.022 220 V CA -0.705 61.551 62.300 -0.073 0.000 0.850 220 V CB 1.944 33.656 31.823 -0.185 0.000 0.992 220 V HN 0.891 nan 8.190 nan 0.000 0.426 221 T N 0.825 115.325 114.554 -0.090 0.000 2.945 221 T HA 0.831 5.198 4.350 0.029 0.000 0.286 221 T C -0.340 174.283 174.700 -0.127 0.000 1.025 221 T CA -0.657 61.386 62.100 -0.094 0.000 1.039 221 T CB 2.111 70.934 68.868 -0.075 0.000 1.068 221 T HN 0.719 nan 8.240 nan 0.000 0.497 222 T N 0.629 115.109 114.554 -0.123 0.000 2.830 222 T HA 0.598 4.966 4.350 0.029 0.000 0.322 222 T C -0.625 174.006 174.700 -0.115 0.000 1.501 222 T CA -0.426 61.589 62.100 -0.142 0.000 1.036 222 T CB 1.455 70.193 68.868 -0.216 0.000 1.379 222 T HN 1.183 nan 8.240 nan 0.000 0.493 223 T N -0.038 114.411 114.554 -0.176 0.000 2.918 223 T HA 0.466 4.834 4.350 0.029 0.000 0.283 223 T C 1.376 175.966 174.700 -0.184 0.000 1.001 223 T CA 0.110 62.066 62.100 -0.240 0.000 1.041 223 T CB 1.062 69.554 68.868 -0.628 0.000 1.028 223 T HN 0.739 nan 8.240 nan 0.000 0.511 224 T N -2.114 112.401 114.554 -0.065 0.000 3.086 224 T HA 0.044 4.411 4.350 0.029 0.000 0.250 224 T C 1.231 175.959 174.700 0.047 0.000 1.074 224 T CA 0.167 62.312 62.100 0.075 0.000 0.988 224 T CB -0.468 68.491 68.868 0.152 0.000 0.988 224 T HN 0.926 nan 8.240 nan 0.000 0.530 225 H N -0.274 118.793 119.070 -0.006 0.000 2.652 225 H HA 0.469 5.043 4.556 0.031 0.000 0.274 225 H C 0.836 176.131 175.328 -0.056 0.000 1.021 225 H CA -0.525 55.505 56.048 -0.030 0.000 1.187 225 H CB 0.354 30.087 29.762 -0.047 0.000 1.505 225 H HN 0.259 nan 8.280 nan 0.000 0.530 226 K N 1.220 121.494 120.400 -0.211 0.000 3.730 226 K HA 0.053 4.391 4.320 0.029 0.000 0.166 226 K C 1.951 178.507 176.600 -0.073 0.000 1.148 226 K CA 0.801 56.971 56.287 -0.196 0.000 1.638 226 K CB -0.230 32.031 32.500 -0.398 0.000 2.264 226 K HN 0.141 nan 8.250 nan 0.000 0.518 227 T N 0.309 114.795 114.554 -0.114 0.000 3.007 227 T HA -0.080 4.288 4.350 0.029 0.000 0.270 227 T C 1.746 176.600 174.700 0.256 0.000 1.107 227 T CA 0.694 62.801 62.100 0.013 0.000 1.118 227 T CB -0.073 68.709 68.868 -0.145 0.000 0.889 227 T HN 0.074 nan 8.240 nan 0.000 0.506 228 L N 1.118 122.458 121.223 0.194 0.000 2.376 228 L HA 0.355 4.713 4.340 0.029 0.000 0.219 228 L C 1.576 178.594 176.870 0.246 0.000 1.133 228 L CA 0.841 55.839 54.840 0.264 0.000 0.816 228 L CB -1.166 41.010 42.059 0.195 0.000 0.933 228 L HN 0.414 nan 8.230 nan 0.000 0.449 229 R N -1.017 119.608 120.500 0.208 0.000 3.525 229 R HA -0.160 4.198 4.340 0.029 0.000 0.276 229 R C 0.437 176.793 176.300 0.094 0.000 1.116 229 R CA 0.449 56.646 56.100 0.162 0.000 0.745 229 R CB -1.664 28.775 30.300 0.232 0.000 1.185 229 R HN 0.551 nan 8.270 nan 0.000 0.454 230 G N 0.027 108.876 108.800 0.082 0.000 2.938 230 G HA2 0.697 4.675 3.960 0.029 0.000 0.258 230 G HA3 0.697 4.675 3.960 0.029 0.000 0.258 230 G C -2.618 172.305 174.900 0.038 0.000 1.356 230 G CA -0.973 44.144 45.100 0.029 0.000 1.052 230 G HN 0.118 nan 8.290 nan 0.000 0.550 231 P HA 0.184 nan 4.420 nan 0.000 0.274 231 P C -0.580 176.743 177.300 0.038 0.000 1.256 231 P CA -0.517 62.574 63.100 -0.015 0.000 0.795 231 P CB 1.006 32.662 31.700 -0.073 0.000 1.038 232 R N 0.225 120.694 120.500 -0.051 0.000 2.351 232 R HA 0.501 4.859 4.340 0.029 0.000 0.318 232 R C 0.325 176.620 176.300 -0.008 0.000 1.055 232 R CA 0.618 56.617 56.100 -0.167 0.000 0.968 232 R CB -0.621 29.466 30.300 -0.356 0.000 0.974 232 R HN 0.845 nan 8.270 nan 0.000 0.439 233 G N 1.343 110.266 108.800 0.204 0.000 2.320 233 G HA2 0.406 4.383 3.960 0.029 0.000 0.296 233 G HA3 0.406 4.383 3.960 0.029 0.000 0.296 233 G C -1.306 173.690 174.900 0.159 0.000 1.306 233 G CA -0.417 44.762 45.100 0.133 0.000 0.836 233 G HN 0.768 nan 8.290 nan 0.000 0.517 234 G N -1.373 107.481 108.800 0.089 0.000 2.685 234 G HA2 0.825 4.803 3.960 0.029 0.000 0.298 234 G HA3 0.825 4.803 3.960 0.029 0.000 0.298 234 G C -0.786 174.143 174.900 0.048 0.000 1.277 234 G CA -0.432 44.699 45.100 0.051 0.000 0.986 234 G HN 1.170 nan 8.290 nan 0.000 0.487 235 M N -0.170 119.441 119.600 0.019 0.000 2.471 235 M HA 0.614 5.112 4.480 0.029 0.000 0.284 235 M C -2.099 174.183 176.300 -0.029 0.000 1.203 235 M CA -0.646 54.666 55.300 0.020 0.000 0.915 235 M CB 2.212 34.846 32.600 0.057 0.000 1.734 235 M HN 0.399 nan 8.290 nan 0.000 0.485 236 I N 4.485 125.047 120.570 -0.014 0.000 2.465 236 I HA 0.508 4.695 4.170 0.029 0.000 0.291 236 I C -1.299 174.811 176.117 -0.011 0.000 1.014 236 I CA -0.732 60.565 61.300 -0.005 0.000 1.093 236 I CB 2.004 40.031 38.000 0.045 0.000 1.267 236 I HN 0.596 nan 8.210 nan 0.000 0.431 237 L N 6.103 127.313 121.223 -0.022 0.000 2.346 237 L HA 0.808 5.166 4.340 0.029 0.000 0.274 237 L C -0.585 176.331 176.870 0.077 0.000 1.007 237 L CA -0.616 54.215 54.840 -0.014 0.000 0.818 237 L CB 1.930 43.922 42.059 -0.113 0.000 1.284 237 L HN 0.807 nan 8.230 nan 0.000 0.424 238 C N -0.110 119.267 119.300 0.129 0.000 3.306 238 C HA 0.486 4.964 4.460 0.029 0.000 0.335 238 C C -0.832 174.250 174.990 0.153 0.000 1.382 238 C CA -1.019 58.093 59.018 0.157 0.000 1.254 238 C CB 1.830 29.748 27.740 0.298 0.000 1.555 238 C HN 0.876 nan 8.230 nan 0.000 0.463 239 Q N 0.940 120.822 119.800 0.137 0.000 2.368 239 Q HA 0.250 4.608 4.340 0.029 0.000 0.237 239 Q C 0.753 176.758 176.000 0.008 0.000 0.987 239 Q CA 0.079 55.912 55.803 0.050 0.000 0.896 239 Q CB 0.997 29.724 28.738 -0.018 0.000 1.241 239 Q HN 0.870 nan 8.270 nan 0.000 0.485 240 E N 1.716 121.892 120.200 -0.041 0.000 2.147 240 E HA -0.304 4.063 4.350 0.029 0.000 0.199 240 E C 1.948 178.443 176.600 -0.174 0.000 1.005 240 E CA 2.495 58.842 56.400 -0.087 0.000 0.810 240 E CB -0.132 29.525 29.700 -0.072 0.000 0.736 240 E HN 0.787 nan 8.360 nan 0.000 0.460 241 Q N -1.283 118.342 119.800 -0.292 0.000 2.297 241 Q HA -0.160 4.198 4.340 0.029 0.000 0.208 241 Q C 1.127 176.840 176.000 -0.479 0.000 0.981 241 Q CA 1.585 57.117 55.803 -0.452 0.000 0.876 241 Q CB -0.364 27.987 28.738 -0.645 0.000 0.921 241 Q HN 0.363 nan 8.270 nan 0.000 0.446 242 F N -0.109 119.835 119.950 -0.010 0.000 2.678 242 F HA 0.497 5.041 4.527 0.029 0.000 0.305 242 F C 2.107 177.906 175.800 -0.002 0.000 1.090 242 F CA -0.262 57.770 58.000 0.053 0.000 1.272 242 F CB -0.102 38.989 39.000 0.150 0.000 1.060 242 F HN 0.134 nan 8.300 nan 0.000 0.576 243 A N 0.815 123.606 122.820 -0.048 0.000 1.873 243 A HA -0.286 4.051 4.320 0.029 0.000 0.218 243 A C 2.360 179.764 177.584 -0.300 0.000 1.193 243 A CA 2.210 53.981 52.037 -0.443 0.000 0.629 243 A CB -0.671 17.829 19.000 -0.834 0.000 0.826 243 A HN 0.333 nan 8.150 nan 0.000 0.447 244 K N -0.820 119.479 120.400 -0.167 0.000 2.026 244 K HA -0.200 4.137 4.320 0.029 0.000 0.208 244 K C 2.342 178.944 176.600 0.003 0.000 1.048 244 K CA 1.737 57.972 56.287 -0.087 0.000 0.929 244 K CB -0.194 32.277 32.500 -0.047 0.000 0.713 244 K HN 0.658 nan 8.250 nan 0.000 0.439 245 Q N 0.151 119.990 119.800 0.065 0.000 2.079 245 Q HA -0.126 4.232 4.340 0.029 0.000 0.200 245 Q C 2.097 178.167 176.000 0.117 0.000 0.974 245 Q CA 1.156 57.023 55.803 0.107 0.000 0.840 245 Q CB 0.016 28.848 28.738 0.156 0.000 0.898 245 Q HN 0.293 nan 8.270 nan 0.000 0.430 246 I N 1.368 122.023 120.570 0.142 0.000 2.179 246 I HA -0.253 3.934 4.170 0.029 0.000 0.242 246 I C 1.575 177.777 176.117 0.141 0.000 1.088 246 I CA 1.466 62.855 61.300 0.147 0.000 1.357 246 I CB -0.996 37.143 38.000 0.231 0.000 1.051 246 I HN 0.224 nan 8.210 nan 0.000 0.409 247 D N 0.895 121.344 120.400 0.081 0.000 2.123 247 D HA -0.167 4.490 4.640 0.029 0.000 0.196 247 D C 2.164 178.605 176.300 0.235 0.000 0.992 247 D CA 1.045 55.056 54.000 0.017 0.000 0.833 247 D CB -0.135 40.409 40.800 -0.426 0.000 0.954 247 D HN 0.189 nan 8.370 nan 0.000 0.455 248 K N 0.612 121.117 120.400 0.175 0.000 2.148 248 K HA 0.036 4.373 4.320 0.029 0.000 0.204 248 K C 1.986 178.706 176.600 0.200 0.000 1.050 248 K CA 0.694 57.101 56.287 0.200 0.000 0.942 248 K CB -0.280 32.305 32.500 0.141 0.000 0.724 248 K HN 0.073 nan 8.250 nan 0.000 0.446 249 A N 1.610 124.559 122.820 0.214 0.000 1.902 249 A HA -0.138 4.200 4.320 0.029 0.000 0.217 249 A C 2.144 179.797 177.584 0.115 0.000 1.181 249 A CA 1.109 53.302 52.037 0.261 0.000 0.623 249 A CB -0.320 18.836 19.000 0.259 0.000 0.818 249 A HN 0.086 nan 8.150 nan 0.000 0.443 250 I N -2.691 117.975 120.570 0.160 0.000 2.202 250 I HA 0.036 4.224 4.170 0.029 0.000 0.242 250 I C 0.553 176.791 176.117 0.202 0.000 1.091 250 I CA 1.277 62.662 61.300 0.141 0.000 1.368 250 I CB -0.583 37.540 38.000 0.205 0.000 1.058 250 I HN 0.337 nan 8.210 nan 0.000 0.410 251 F N 2.284 122.324 119.950 0.150 0.000 2.588 251 F HA 0.409 4.956 4.527 0.032 0.000 0.318 251 F C -2.226 173.683 175.800 0.181 0.000 1.155 251 F CA -1.880 56.182 58.000 0.103 0.000 0.967 251 F CB 2.072 41.090 39.000 0.030 0.000 1.236 251 F HN -0.240 nan 8.300 nan 0.000 0.455 252 P HA 0.180 nan 4.420 nan 0.000 0.256 252 P C 0.938 177.982 177.300 -0.426 0.000 1.384 252 P CA 0.494 62.927 63.100 -1.111 0.000 0.879 252 P CB 0.329 31.429 31.700 -1.001 0.000 1.403 253 G N 2.261 110.945 108.800 -0.192 0.000 2.524 253 G HA2 -0.195 3.783 3.960 0.029 0.000 0.215 253 G HA3 -0.195 3.783 3.960 0.029 0.000 0.215 253 G C 1.275 175.901 174.900 -0.457 0.000 1.239 253 G CA 1.127 46.094 45.100 -0.222 0.000 0.798 253 G HN 0.430 nan 8.290 nan 0.000 0.557 254 I N -3.436 116.915 120.570 -0.365 0.000 4.323 254 I HA 0.427 4.614 4.170 0.029 0.000 0.328 254 I C 0.756 176.785 176.117 -0.147 0.000 1.310 254 I CA -0.164 60.926 61.300 -0.349 0.000 1.186 254 I CB 0.484 38.244 38.000 -0.401 0.000 1.130 254 I HN 0.070 nan 8.210 nan 0.000 0.411 255 Q N 0.990 120.765 119.800 -0.042 0.000 2.572 255 Q HA 0.653 5.010 4.340 0.029 0.000 0.284 255 Q C -0.015 176.136 176.000 0.252 0.000 1.091 255 Q CA -0.431 55.411 55.803 0.065 0.000 0.840 255 Q CB 2.232 30.927 28.738 -0.072 0.000 1.433 255 Q HN 0.287 nan 8.270 nan 0.000 0.471 256 G N -0.513 108.459 108.800 0.286 0.000 3.414 256 G HA2 0.460 4.438 3.960 0.029 0.000 0.196 256 G HA3 0.460 4.438 3.960 0.029 0.000 0.196 256 G C -0.289 174.701 174.900 0.149 0.000 1.486 256 G CA -0.165 45.155 45.100 0.366 0.000 0.811 256 G HN 0.580 nan 8.290 nan 0.000 0.704 257 G N 1.783 110.696 108.800 0.188 0.000 2.365 257 G HA2 0.486 4.463 3.960 0.029 0.000 0.249 257 G HA3 0.486 4.463 3.960 0.029 0.000 0.249 257 G C -2.075 172.817 174.900 -0.013 0.000 1.288 257 G CA -0.331 44.785 45.100 0.026 0.000 0.887 257 G HN 0.385 nan 8.290 nan 0.000 0.524 258 P HA 0.188 nan 4.420 nan 0.000 0.276 258 P C -0.140 177.159 177.300 -0.002 0.000 1.252 258 P CA -0.502 62.589 63.100 -0.015 0.000 0.802 258 P CB 1.241 32.873 31.700 -0.114 0.000 1.035 259 L N 2.372 123.614 121.223 0.032 0.000 2.356 259 L HA 0.146 4.504 4.340 0.029 0.000 0.282 259 L C 1.798 178.591 176.870 -0.128 0.000 1.132 259 L CA -0.515 54.278 54.840 -0.077 0.000 0.923 259 L CB -0.139 41.790 42.059 -0.215 0.000 1.278 259 L HN 0.225 nan 8.230 nan 0.000 0.436 260 M N 1.451 121.061 119.600 0.017 0.000 2.159 260 M HA -0.155 4.342 4.480 0.029 0.000 0.263 260 M C 2.409 178.723 176.300 0.024 0.000 1.063 260 M CA 1.566 56.875 55.300 0.015 0.000 1.110 260 M CB -1.093 31.525 32.600 0.031 0.000 1.374 260 M HN 0.649 nan 8.290 nan 0.000 0.411 261 H N -0.774 118.262 119.070 -0.056 0.000 2.387 261 H HA 0.020 4.583 4.556 0.010 0.000 0.299 261 H C 2.090 177.385 175.328 -0.056 0.000 1.090 261 H CA 1.488 57.505 56.048 -0.053 0.000 1.332 261 H CB -1.435 28.294 29.762 -0.055 0.000 1.386 261 H HN 0.250 nan 8.280 nan 0.000 0.516 262 V N 1.698 121.289 119.914 -0.537 0.000 2.358 262 V HA -0.176 3.962 4.120 0.029 0.000 0.246 262 V C 3.000 178.971 176.094 -0.205 0.000 1.047 262 V CA 1.462 63.555 62.300 -0.344 0.000 1.035 262 V CB -0.559 31.044 31.823 -0.367 0.000 0.658 262 V HN 0.250 nan 8.190 nan 0.000 0.452 263 I N 0.653 121.123 120.570 -0.168 0.000 2.226 263 I HA -0.256 3.932 4.170 0.029 0.000 0.245 263 I C 2.711 178.752 176.117 -0.127 0.000 1.100 263 I CA 1.446 62.674 61.300 -0.120 0.000 1.374 263 I CB -0.611 37.349 38.000 -0.066 0.000 1.057 263 I HN 0.299 nan 8.210 nan 0.000 0.413 264 A N 0.933 123.699 122.820 -0.090 0.000 1.883 264 A HA -0.246 4.092 4.320 0.029 0.000 0.217 264 A C 2.559 180.071 177.584 -0.121 0.000 1.186 264 A CA 2.156 54.148 52.037 -0.075 0.000 0.624 264 A CB -0.940 18.044 19.000 -0.027 0.000 0.822 264 A HN 0.447 nan 8.150 nan 0.000 0.444 265 A N -0.474 122.268 122.820 -0.129 0.000 1.933 265 A HA -0.168 4.170 4.320 0.029 0.000 0.218 265 A C 2.097 179.526 177.584 -0.258 0.000 1.175 265 A CA 1.845 53.793 52.037 -0.148 0.000 0.628 265 A CB -0.426 18.504 19.000 -0.115 0.000 0.814 265 A HN 0.581 nan 8.150 nan 0.000 0.444 266 K N -0.291 119.898 120.400 -0.352 0.000 2.026 266 K HA -0.096 4.242 4.320 0.029 0.000 0.208 266 K C 2.368 178.350 176.600 -1.031 0.000 1.048 266 K CA 1.179 57.032 56.287 -0.724 0.000 0.929 266 K CB -0.384 31.752 32.500 -0.606 0.000 0.713 266 K HN 0.436 nan 8.250 nan 0.000 0.439 267 A N 1.188 123.693 122.820 -0.524 0.000 1.892 267 A HA -0.168 4.170 4.320 0.029 0.000 0.218 267 A C 2.417 179.882 177.584 -0.199 0.000 1.188 267 A CA 1.777 53.651 52.037 -0.272 0.000 0.631 267 A CB -0.861 18.080 19.000 -0.098 0.000 0.822 267 A HN 0.087 nan 8.150 nan 0.000 0.447 268 V N -0.172 119.631 119.914 -0.186 0.000 2.287 268 V HA -0.280 3.857 4.120 0.029 0.000 0.248 268 V C 3.070 179.094 176.094 -0.117 0.000 1.053 268 V CA 2.116 64.348 62.300 -0.114 0.000 1.027 268 V CB -1.372 30.397 31.823 -0.090 0.000 0.646 268 V HN 0.642 nan 8.190 nan 0.000 0.447 269 A N -0.512 122.192 122.820 -0.193 0.000 1.902 269 A HA -0.184 4.153 4.320 0.029 0.000 0.217 269 A C 2.149 179.719 177.584 -0.023 0.000 1.181 269 A CA 1.884 53.842 52.037 -0.133 0.000 0.623 269 A CB -0.763 18.142 19.000 -0.158 0.000 0.818 269 A HN 0.550 nan 8.150 nan 0.000 0.443 270 F N -0.015 119.868 119.950 -0.111 0.000 2.134 270 F HA -0.113 4.439 4.527 0.041 0.000 0.299 270 F C 2.745 178.452 175.800 -0.156 0.000 1.097 270 F CA 0.254 58.169 58.000 -0.142 0.000 1.264 270 F CB -0.598 38.356 39.000 -0.078 0.000 1.001 270 F HN 0.373 nan 8.300 nan 0.000 0.479 271 G N 0.357 109.199 108.800 0.070 0.000 2.446 271 G HA2 -0.258 3.720 3.960 0.029 0.000 0.217 271 G HA3 -0.258 3.720 3.960 0.029 0.000 0.217 271 G C 1.364 176.249 174.900 -0.026 0.000 1.168 271 G CA 0.980 46.086 45.100 0.010 0.000 0.771 271 G HN 0.348 nan 8.290 nan 0.000 0.551 272 E N 0.536 120.709 120.200 -0.045 0.000 2.085 272 E HA -0.065 4.303 4.350 0.029 0.000 0.194 272 E C 2.884 179.406 176.600 -0.131 0.000 0.994 272 E CA 0.812 57.184 56.400 -0.047 0.000 0.801 272 E CB -0.208 29.474 29.700 -0.031 0.000 0.743 272 E HN 0.428 nan 8.360 nan 0.000 0.453 273 A N 0.882 123.484 122.820 -0.363 0.000 2.015 273 A HA -0.097 4.240 4.320 0.029 0.000 0.219 273 A C 2.079 179.483 177.584 -0.301 0.000 1.163 273 A CA 0.797 52.356 52.037 -0.796 0.000 0.646 273 A CB -0.392 18.062 19.000 -0.911 0.000 0.806 273 A HN 0.137 nan 8.150 nan 0.000 0.448 274 L N -0.513 120.618 121.223 -0.153 0.000 2.376 274 L HA -0.064 4.294 4.340 0.029 0.000 0.219 274 L C 0.954 177.824 176.870 -0.001 0.000 1.133 274 L CA 0.192 54.987 54.840 -0.075 0.000 0.816 274 L CB -0.260 41.763 42.059 -0.059 0.000 0.933 274 L HN 0.479 nan 8.230 nan 0.000 0.449 275 Q N -0.107 119.713 119.800 0.035 0.000 2.354 275 Q HA -0.025 4.333 4.340 0.029 0.000 0.244 275 Q C 0.440 176.512 176.000 0.120 0.000 0.969 275 Q CA -0.548 55.298 55.803 0.073 0.000 0.885 275 Q CB 0.952 29.738 28.738 0.080 0.000 1.241 275 Q HN 0.034 nan 8.270 nan 0.000 0.461 276 D N 1.572 122.027 120.400 0.091 0.000 2.123 276 D HA -0.191 4.466 4.640 0.029 0.000 0.196 276 D C 1.292 177.664 176.300 0.119 0.000 0.992 276 D CA 1.625 55.681 54.000 0.093 0.000 0.833 276 D CB -0.125 40.713 40.800 0.063 0.000 0.954 276 D HN 0.658 nan 8.370 nan 0.000 0.455 277 D N -0.104 120.370 120.400 0.124 0.000 2.219 277 D HA -0.189 4.468 4.640 0.029 0.000 0.205 277 D C 1.962 178.372 176.300 0.184 0.000 0.970 277 D CA 0.339 54.415 54.000 0.128 0.000 0.851 277 D CB -0.998 39.863 40.800 0.102 0.000 0.943 277 D HN 0.271 nan 8.370 nan 0.000 0.488 278 F N 1.199 121.207 119.950 0.097 0.000 2.146 278 F HA -0.040 4.504 4.527 0.028 0.000 0.298 278 F C 2.017 177.928 175.800 0.185 0.000 1.096 278 F CA 1.204 59.300 58.000 0.160 0.000 1.275 278 F CB 0.045 39.111 39.000 0.110 0.000 1.008 278 F HN -0.230 nan 8.300 nan 0.000 0.480 279 K N 0.559 121.086 120.400 0.211 0.000 2.057 279 K HA -0.096 4.242 4.320 0.029 0.000 0.207 279 K C 2.266 178.864 176.600 -0.005 0.000 1.049 279 K CA 1.369 57.710 56.287 0.090 0.000 0.931 279 K CB -0.883 31.683 32.500 0.110 0.000 0.714 279 K HN 0.325 nan 8.250 nan 0.000 0.440 280 A N 0.039 122.878 122.820 0.031 0.000 1.902 280 A HA -0.203 4.134 4.320 0.029 0.000 0.217 280 A C 2.147 179.723 177.584 -0.013 0.000 1.181 280 A CA 1.571 53.619 52.037 0.018 0.000 0.623 280 A CB -0.895 18.135 19.000 0.050 0.000 0.818 280 A HN 0.450 nan 8.150 nan 0.000 0.443 281 Y N 0.870 121.086 120.300 -0.139 0.000 2.097 281 Y HA -0.166 4.405 4.550 0.034 0.000 0.282 281 Y C 2.575 178.327 175.900 -0.246 0.000 1.152 281 Y CA 1.560 59.543 58.100 -0.195 0.000 1.136 281 Y CB -0.796 37.501 38.460 -0.272 0.000 0.975 281 Y HN 0.282 nan 8.280 nan 0.000 0.498 282 A N 0.544 122.952 122.820 -0.687 0.000 1.940 282 A HA -0.224 4.113 4.320 0.029 0.000 0.219 282 A C 2.361 179.733 177.584 -0.355 0.000 1.176 282 A CA 1.949 53.589 52.037 -0.662 0.000 0.631 282 A CB -0.838 17.903 19.000 -0.431 0.000 0.814 282 A HN 0.581 nan 8.150 nan 0.000 0.446 283 K N -0.449 119.823 120.400 -0.213 0.000 2.057 283 K HA -0.124 4.214 4.320 0.029 0.000 0.206 283 K C 2.263 178.792 176.600 -0.119 0.000 1.050 283 K CA 1.194 57.413 56.287 -0.115 0.000 0.935 283 K CB -0.166 32.301 32.500 -0.056 0.000 0.715 283 K HN 0.444 nan 8.250 nan 0.000 0.439 284 R N 0.202 120.614 120.500 -0.147 0.000 2.096 284 R HA -0.095 4.263 4.340 0.029 0.000 0.235 284 R C 2.280 178.499 176.300 -0.135 0.000 1.127 284 R CA 1.264 57.303 56.100 -0.102 0.000 0.968 284 R CB -0.357 29.913 30.300 -0.049 0.000 0.861 284 R HN 0.063 nan 8.270 nan 0.000 0.440 285 V N 0.662 120.404 119.914 -0.287 0.000 2.255 285 V HA -0.251 3.886 4.120 0.029 0.000 0.247 285 V C 2.408 178.447 176.094 -0.093 0.000 1.051 285 V CA 1.857 64.016 62.300 -0.235 0.000 1.018 285 V CB -0.419 31.164 31.823 -0.400 0.000 0.641 285 V HN 0.116 nan 8.190 nan 0.000 0.445 286 V N 0.104 119.966 119.914 -0.086 0.000 2.295 286 V HA -0.251 3.887 4.120 0.029 0.000 0.246 286 V C 2.300 178.384 176.094 -0.016 0.000 1.049 286 V CA 2.190 64.477 62.300 -0.022 0.000 1.024 286 V CB -0.800 31.019 31.823 -0.008 0.000 0.648 286 V HN 0.538 nan 8.190 nan 0.000 0.447 287 D N 0.391 120.775 120.400 -0.027 0.000 2.116 287 D HA -0.161 4.496 4.640 0.029 0.000 0.193 287 D C 2.075 178.375 176.300 -0.000 0.000 0.998 287 D CA 1.355 55.348 54.000 -0.011 0.000 0.836 287 D CB -0.456 40.337 40.800 -0.012 0.000 0.951 287 D HN 0.363 nan 8.370 nan 0.000 0.449 288 N N 0.471 119.171 118.700 0.001 0.000 2.120 288 N HA -0.087 4.670 4.740 0.029 0.000 0.188 288 N C 1.707 177.229 175.510 0.021 0.000 1.024 288 N CA 1.279 54.343 53.050 0.023 0.000 0.852 288 N CB -0.425 38.086 38.487 0.040 0.000 1.003 288 N HN 0.144 nan 8.380 nan 0.000 0.424 289 A N 1.427 124.253 122.820 0.009 0.000 1.902 289 A HA -0.144 4.194 4.320 0.029 0.000 0.217 289 A C 2.121 179.704 177.584 -0.002 0.000 1.181 289 A CA 1.404 53.442 52.037 0.001 0.000 0.623 289 A CB -0.370 18.627 19.000 -0.004 0.000 0.818 289 A HN 0.254 nan 8.150 nan 0.000 0.443 290 K N -1.001 119.399 120.400 0.000 0.000 2.057 290 K HA -0.176 4.162 4.320 0.029 0.000 0.207 290 K C 2.355 178.959 176.600 0.008 0.000 1.049 290 K CA 1.577 57.864 56.287 0.001 0.000 0.931 290 K CB -0.158 32.343 32.500 0.001 0.000 0.714 290 K HN 0.321 nan 8.250 nan 0.000 0.440 291 R N 1.467 121.975 120.500 0.012 0.000 2.073 291 R HA -0.107 4.251 4.340 0.029 0.000 0.234 291 R C 2.100 178.414 176.300 0.024 0.000 1.134 291 R CA 1.084 57.195 56.100 0.018 0.000 0.952 291 R CB -0.727 29.585 30.300 0.021 0.000 0.850 291 R HN 0.119 nan 8.270 nan 0.000 0.433 292 L N 0.289 121.527 121.223 0.024 0.000 2.046 292 L HA 0.031 4.388 4.340 0.029 0.000 0.208 292 L C 2.091 178.973 176.870 0.020 0.000 1.077 292 L CA 2.187 57.042 54.840 0.026 0.000 0.747 292 L CB -1.064 41.008 42.059 0.022 0.000 0.896 292 L HN 0.279 nan 8.230 nan 0.000 0.432 293 A N -1.331 121.495 122.820 0.011 0.000 1.865 293 A HA -0.233 4.104 4.320 0.029 0.000 0.217 293 A C 2.394 179.998 177.584 0.032 0.000 1.191 293 A CA 2.280 54.324 52.037 0.012 0.000 0.623 293 A CB -1.140 17.859 19.000 -0.000 0.000 0.826 293 A HN 0.529 nan 8.150 nan 0.000 0.444 294 S N -0.208 115.508 115.700 0.028 0.000 2.368 294 S HA -0.048 4.440 4.470 0.029 0.000 0.225 294 S C 2.281 176.908 174.600 0.045 0.000 1.030 294 S CA 1.246 59.466 58.200 0.032 0.000 0.999 294 S CB -0.495 62.718 63.200 0.022 0.000 0.844 294 S HN 0.816 nan 8.310 nan 0.000 0.459 295 A N 1.219 124.068 122.820 0.047 0.000 1.930 295 A HA 0.042 4.380 4.320 0.029 0.000 0.217 295 A C 2.109 179.752 177.584 0.099 0.000 1.175 295 A CA 1.008 53.081 52.037 0.059 0.000 0.627 295 A CB -0.642 18.388 19.000 0.051 0.000 0.815 295 A HN 0.442 nan 8.150 nan 0.000 0.443 296 L N -0.915 120.377 121.223 0.115 0.000 2.046 296 L HA -0.250 4.108 4.340 0.029 0.000 0.208 296 L C 2.883 179.917 176.870 0.273 0.000 1.077 296 L CA 1.548 56.522 54.840 0.223 0.000 0.747 296 L CB -0.502 41.623 42.059 0.111 0.000 0.896 296 L HN 0.474 nan 8.230 nan 0.000 0.432 297 Q N -0.490 119.401 119.800 0.151 0.000 2.124 297 Q HA -0.234 4.124 4.340 0.029 0.000 0.202 297 Q C 2.024 178.062 176.000 0.063 0.000 0.977 297 Q CA 1.597 57.464 55.803 0.106 0.000 0.850 297 Q CB -0.301 28.477 28.738 0.067 0.000 0.901 297 Q HN 0.503 nan 8.270 nan 0.000 0.429 298 N N 0.448 119.183 118.700 0.058 0.000 2.223 298 N HA -0.179 4.578 4.740 0.029 0.000 0.185 298 N C 1.064 176.581 175.510 0.012 0.000 1.016 298 N CA 0.798 53.866 53.050 0.030 0.000 0.863 298 N CB 0.237 38.743 38.487 0.032 0.000 0.983 298 N HN 0.205 nan 8.380 nan 0.000 0.429 299 E N -0.317 119.908 120.200 0.041 0.000 2.482 299 E HA 0.014 4.382 4.350 0.029 0.000 0.196 299 E C 1.077 177.531 176.600 -0.243 0.000 1.047 299 E CA 0.625 57.008 56.400 -0.029 0.000 0.869 299 E CB 0.047 29.824 29.700 0.129 0.000 0.836 299 E HN 0.599 nan 8.360 nan 0.000 0.520 300 G N 0.815 109.507 108.800 -0.180 0.000 2.163 300 G HA2 -0.232 3.746 3.960 0.029 0.000 0.213 300 G HA3 -0.232 3.746 3.960 0.029 0.000 0.213 300 G C -0.026 174.713 174.900 -0.268 0.000 0.991 300 G CA -0.345 44.611 45.100 -0.240 0.000 0.653 300 G HN 0.133 nan 8.290 nan 0.000 0.518 301 F N 1.873 121.827 119.950 0.007 0.000 2.389 301 F HA 0.570 5.116 4.527 0.030 0.000 0.337 301 F C 1.177 176.982 175.800 0.009 0.000 1.112 301 F CA 0.082 58.086 58.000 0.007 0.000 1.192 301 F CB 1.234 40.237 39.000 0.005 0.000 1.185 301 F HN -0.082 nan 8.300 nan 0.000 0.552 302 T N 4.697 119.382 114.554 0.219 0.000 2.806 302 T HA 0.558 4.926 4.350 0.029 0.000 0.290 302 T C -0.191 174.578 174.700 0.115 0.000 0.966 302 T CA -0.528 61.652 62.100 0.133 0.000 1.060 302 T CB 0.383 69.312 68.868 0.102 0.000 0.927 302 T HN 0.273 nan 8.240 nan 0.000 0.485 303 L N 2.897 124.172 121.223 0.086 0.000 2.317 303 L HA 0.506 4.863 4.340 0.029 0.000 0.281 303 L C 0.132 177.038 176.870 0.061 0.000 1.024 303 L CA -1.362 53.508 54.840 0.048 0.000 0.810 303 L CB 1.517 43.595 42.059 0.032 0.000 1.240 303 L HN 0.316 nan 8.230 nan 0.000 0.427 304 V N 2.827 122.743 119.914 0.003 0.000 2.557 304 V HA -0.078 4.059 4.120 0.029 0.000 0.301 304 V C 1.186 177.350 176.094 0.117 0.000 1.026 304 V CA 1.316 63.602 62.300 -0.023 0.000 1.137 304 V CB 0.811 32.518 31.823 -0.194 0.000 0.917 304 V HN 1.180 nan 8.190 nan 0.000 0.484 305 S N 2.523 118.462 115.700 0.398 0.000 2.929 305 S HA -0.218 4.269 4.470 0.029 0.000 0.271 305 S C 1.359 176.011 174.600 0.086 0.000 1.295 305 S CA 1.204 59.524 58.200 0.200 0.000 1.277 305 S CB -1.926 61.318 63.200 0.073 0.000 1.557 305 S HN 2.833 nan 8.310 nan 0.000 0.666 306 G N -0.356 108.498 108.800 0.091 0.000 2.148 306 G HA2 0.319 4.296 3.960 0.029 0.000 0.254 306 G HA3 0.319 4.296 3.960 0.029 0.000 0.254 306 G C 0.989 175.903 174.900 0.024 0.000 0.981 306 G CA 0.630 45.759 45.100 0.049 0.000 0.670 306 G HN 2.618 nan 8.290 nan 0.000 0.528 307 G N -2.647 106.159 108.800 0.010 0.000 2.441 307 G HA2 0.656 4.634 3.960 0.029 0.000 0.222 307 G HA3 0.656 4.634 3.960 0.029 0.000 0.222 307 G C -0.578 174.299 174.900 -0.039 0.000 1.254 307 G CA 0.918 46.012 45.100 -0.009 0.000 0.959 307 G HN 1.826 nan 8.290 nan 0.000 0.474 308 T N -1.003 113.525 114.554 -0.043 0.000 2.932 308 T HA 0.564 4.932 4.350 0.029 0.000 0.318 308 T C -1.112 173.562 174.700 -0.043 0.000 1.265 308 T CA 0.086 62.148 62.100 -0.065 0.000 1.036 308 T CB 1.887 70.713 68.868 -0.069 0.000 1.209 308 T HN 0.297 nan 8.240 nan 0.000 0.484 309 D N 1.816 122.190 120.400 -0.044 0.000 2.407 309 D HA 0.188 4.846 4.640 0.029 0.000 0.208 309 D C 0.694 177.023 176.300 0.049 0.000 1.083 309 D CA 0.309 54.306 54.000 -0.006 0.000 0.844 309 D CB 0.513 41.304 40.800 -0.015 0.000 0.967 309 D HN 0.667 nan 8.370 nan 0.000 0.506 310 N N -0.725 118.007 118.700 0.052 0.000 3.567 310 N HA -0.018 4.739 4.740 0.029 0.000 0.347 310 N C 1.004 176.581 175.510 0.113 0.000 1.553 310 N CA -0.334 52.804 53.050 0.146 0.000 0.636 310 N CB -0.248 38.403 38.487 0.273 0.000 2.483 310 N HN -0.150 nan 8.380 nan 0.000 0.608 311 H N -0.981 118.106 119.070 0.028 0.000 2.551 311 H HA 0.307 4.881 4.556 0.030 0.000 0.266 311 H C 0.057 175.394 175.328 0.014 0.000 0.964 311 H CA -0.034 56.021 56.048 0.011 0.000 1.180 311 H CB -0.360 29.417 29.762 0.025 0.000 1.408 311 H HN 0.512 nan 8.280 nan 0.000 0.563 312 L N -0.015 120.905 121.223 -0.503 0.000 2.354 312 L HA 0.666 5.024 4.340 0.029 0.000 0.264 312 L C -1.129 175.604 176.870 -0.228 0.000 1.008 312 L CA -1.584 53.011 54.840 -0.409 0.000 0.819 312 L CB 2.309 44.013 42.059 -0.591 0.000 1.339 312 L HN 0.029 nan 8.230 nan 0.000 0.420 313 L N 0.276 121.403 121.223 -0.160 0.000 2.376 313 L HA 0.793 5.151 4.340 0.029 0.000 0.258 313 L C -1.478 175.326 176.870 -0.110 0.000 1.013 313 L CA -0.834 53.935 54.840 -0.119 0.000 0.822 313 L CB 2.032 44.041 42.059 -0.084 0.000 1.388 313 L HN 0.710 nan 8.230 nan 0.000 0.413 314 L N 2.080 123.245 121.223 -0.096 0.000 2.349 314 L HA 0.627 4.985 4.340 0.029 0.000 0.278 314 L C -0.947 175.877 176.870 -0.078 0.000 0.996 314 L CA -0.910 53.875 54.840 -0.091 0.000 0.825 314 L CB 2.140 44.141 42.059 -0.096 0.000 1.243 314 L HN 0.544 nan 8.230 nan 0.000 0.412 315 V N 2.463 122.326 119.914 -0.086 0.000 2.432 315 V HA 0.110 4.247 4.120 0.029 0.000 0.271 315 V C -0.034 176.038 176.094 -0.037 0.000 1.046 315 V CA -0.453 61.805 62.300 -0.071 0.000 0.945 315 V CB 1.394 33.119 31.823 -0.163 0.000 0.992 315 V HN 0.598 nan 8.190 nan 0.000 0.471 316 D N 4.646 125.048 120.400 0.002 0.000 2.365 316 D HA 0.213 4.871 4.640 0.029 0.000 0.237 316 D C 0.624 176.962 176.300 0.064 0.000 1.190 316 D CA -0.071 53.938 54.000 0.014 0.000 0.867 316 D CB 1.113 41.923 40.800 0.016 0.000 1.050 316 D HN 0.453 nan 8.370 nan 0.000 0.491 317 L N 3.601 124.857 121.223 0.054 0.000 2.591 317 L HA 0.166 4.524 4.340 0.029 0.000 0.228 317 L C 2.326 179.243 176.870 0.079 0.000 1.133 317 L CA -0.104 54.790 54.840 0.091 0.000 0.880 317 L CB -0.020 42.078 42.059 0.066 0.000 1.033 317 L HN 0.291 nan 8.230 nan 0.000 0.450 318 R N 0.640 121.176 120.500 0.060 0.000 2.103 318 R HA -0.175 4.182 4.340 0.029 0.000 0.242 318 R C -0.395 175.934 176.300 0.047 0.000 1.142 318 R CA 1.561 57.690 56.100 0.049 0.000 0.960 318 R CB -1.496 28.831 30.300 0.045 0.000 0.858 318 R HN 0.317 nan 8.270 nan 0.000 0.439 319 P HA -0.131 nan 4.420 nan 0.000 0.219 319 P C 0.570 177.885 177.300 0.026 0.000 1.146 319 P CA 1.254 64.374 63.100 0.034 0.000 0.808 319 P CB 0.135 31.854 31.700 0.032 0.000 0.779 320 Q N -1.276 118.553 119.800 0.049 0.000 2.360 320 Q HA 0.089 4.446 4.340 0.029 0.000 0.202 320 Q C 0.248 176.274 176.000 0.043 0.000 0.915 320 Q CA 0.193 56.022 55.803 0.045 0.000 0.943 320 Q CB -0.442 28.352 28.738 0.094 0.000 1.064 320 Q HN 0.051 nan 8.270 nan 0.000 0.511 321 Q N -0.478 119.346 119.800 0.041 0.000 2.453 321 Q HA -0.210 4.148 4.340 0.029 0.000 0.294 321 Q C -0.961 175.063 176.000 0.040 0.000 1.295 321 Q CA 0.849 56.674 55.803 0.035 0.000 0.853 321 Q CB -2.162 26.592 28.738 0.026 0.000 1.193 321 Q HN 0.403 nan 8.270 nan 0.000 0.461 322 L N -0.034 121.219 121.223 0.050 0.000 2.342 322 L HA 0.538 4.896 4.340 0.029 0.000 0.271 322 L C 0.995 177.890 176.870 0.041 0.000 1.008 322 L CA -0.690 54.179 54.840 0.048 0.000 0.818 322 L CB 1.897 43.995 42.059 0.064 0.000 1.296 322 L HN 0.132 nan 8.230 nan 0.000 0.427 323 T N -1.747 112.827 114.554 0.034 0.000 2.899 323 T HA 0.264 4.631 4.350 0.029 0.000 0.284 323 T C 1.248 175.960 174.700 0.021 0.000 1.004 323 T CA -0.097 62.020 62.100 0.028 0.000 1.043 323 T CB 1.653 70.539 68.868 0.029 0.000 1.013 323 T HN 0.703 nan 8.240 nan 0.000 0.518 324 G N 0.416 109.223 108.800 0.012 0.000 2.442 324 G HA2 -0.226 3.752 3.960 0.029 0.000 0.219 324 G HA3 -0.226 3.752 3.960 0.029 0.000 0.219 324 G C 1.368 176.271 174.900 0.005 0.000 1.141 324 G CA 0.959 46.059 45.100 -0.001 0.000 0.763 324 G HN 0.856 nan 8.290 nan 0.000 0.554 325 K N -0.240 120.170 120.400 0.016 0.000 2.032 325 K HA -0.120 4.218 4.320 0.029 0.000 0.209 325 K C 2.599 179.212 176.600 0.021 0.000 1.048 325 K CA 1.824 58.125 56.287 0.023 0.000 0.927 325 K CB -0.356 32.166 32.500 0.037 0.000 0.712 325 K HN 0.274 nan 8.250 nan 0.000 0.441 326 T N 0.659 115.227 114.554 0.023 0.000 2.708 326 T HA -0.133 4.235 4.350 0.029 0.000 0.266 326 T C 1.843 176.556 174.700 0.022 0.000 1.037 326 T CA 1.387 63.502 62.100 0.024 0.000 1.146 326 T CB -0.326 68.559 68.868 0.028 0.000 0.865 326 T HN 0.436 nan 8.240 nan 0.000 0.435 327 A N 1.336 124.167 122.820 0.018 0.000 1.877 327 A HA -0.151 4.187 4.320 0.029 0.000 0.216 327 A C 2.217 179.802 177.584 0.001 0.000 1.186 327 A CA 1.994 54.037 52.037 0.010 0.000 0.620 327 A CB -0.696 18.302 19.000 -0.003 0.000 0.822 327 A HN 0.635 nan 8.150 nan 0.000 0.443 328 E N -0.109 120.090 120.200 -0.001 0.000 2.058 328 E HA -0.274 4.093 4.350 0.029 0.000 0.194 328 E C 2.107 178.711 176.600 0.007 0.000 0.997 328 E CA 1.675 58.074 56.400 -0.001 0.000 0.801 328 E CB -0.163 29.537 29.700 0.000 0.000 0.746 328 E HN 0.620 nan 8.360 nan 0.000 0.450 329 K N 0.239 120.646 120.400 0.013 0.000 2.026 329 K HA -0.123 4.215 4.320 0.029 0.000 0.208 329 K C 2.173 178.783 176.600 0.016 0.000 1.048 329 K CA 1.342 57.639 56.287 0.016 0.000 0.929 329 K CB -0.199 32.312 32.500 0.019 0.000 0.713 329 K HN 0.142 nan 8.250 nan 0.000 0.439 330 V N 1.436 121.361 119.914 0.018 0.000 2.548 330 V HA -0.162 3.976 4.120 0.029 0.000 0.249 330 V C 2.067 178.172 176.094 0.019 0.000 1.055 330 V CA 1.293 63.606 62.300 0.021 0.000 1.065 330 V CB -0.149 31.689 31.823 0.026 0.000 0.681 330 V HN 0.323 nan 8.190 nan 0.000 0.462 331 L N 0.127 121.359 121.223 0.014 0.000 2.093 331 L HA -0.163 4.195 4.340 0.029 0.000 0.208 331 L C 2.336 179.215 176.870 0.014 0.000 1.085 331 L CA 2.143 56.990 54.840 0.011 0.000 0.755 331 L CB -0.662 41.396 42.059 -0.002 0.000 0.904 331 L HN 0.461 nan 8.230 nan 0.000 0.435 332 D N 0.233 120.641 120.400 0.013 0.000 2.149 332 D HA -0.240 4.417 4.640 0.029 0.000 0.198 332 D C 1.970 178.281 176.300 0.017 0.000 0.990 332 D CA 1.284 55.294 54.000 0.015 0.000 0.839 332 D CB 0.117 40.926 40.800 0.014 0.000 0.948 332 D HN 0.310 nan 8.370 nan 0.000 0.460 333 E N -0.616 119.595 120.200 0.018 0.000 2.204 333 E HA -0.120 4.248 4.350 0.029 0.000 0.195 333 E C 1.996 178.608 176.600 0.020 0.000 0.990 333 E CA 1.166 57.577 56.400 0.019 0.000 0.821 333 E CB 0.184 29.895 29.700 0.019 0.000 0.750 333 E HN 0.468 nan 8.360 nan 0.000 0.477 334 V N -3.993 115.934 119.914 0.022 0.000 3.578 334 V HA 0.453 4.591 4.120 0.029 0.000 0.290 334 V C 1.093 177.203 176.094 0.027 0.000 1.376 334 V CA 0.442 62.757 62.300 0.025 0.000 1.083 334 V CB 0.421 32.260 31.823 0.027 0.000 0.911 334 V HN 0.218 nan 8.190 nan 0.000 0.433 335 G N 0.920 109.735 108.800 0.025 0.000 2.134 335 G HA2 -0.170 3.807 3.960 0.029 0.000 0.209 335 G HA3 -0.170 3.807 3.960 0.029 0.000 0.209 335 G C -0.227 174.690 174.900 0.029 0.000 0.993 335 G CA 0.114 45.230 45.100 0.027 0.000 0.669 335 G HN 0.583 nan 8.290 nan 0.000 0.519 336 I N 1.992 122.578 120.570 0.026 0.000 2.339 336 I HA 0.359 4.547 4.170 0.029 0.000 0.290 336 I C 0.089 176.214 176.117 0.013 0.000 0.994 336 I CA -0.575 60.738 61.300 0.023 0.000 1.191 336 I CB 1.787 39.799 38.000 0.020 0.000 1.343 336 I HN 0.024 nan 8.210 nan 0.000 0.458 337 T N 6.518 121.079 114.554 0.012 0.000 2.738 337 T HA 0.488 4.855 4.350 0.029 0.000 0.298 337 T C 0.020 174.718 174.700 -0.003 0.000 0.962 337 T CA -0.536 61.568 62.100 0.007 0.000 0.972 337 T CB 0.933 69.809 68.868 0.013 0.000 0.928 337 T HN 0.448 nan 8.240 nan 0.000 0.474 338 V N 1.031 120.941 119.914 -0.008 0.000 3.156 338 V HA 0.740 4.878 4.120 0.029 0.000 0.311 338 V C -1.034 175.053 176.094 -0.012 0.000 1.208 338 V CA -1.289 61.001 62.300 -0.016 0.000 1.063 338 V CB 2.372 34.175 31.823 -0.033 0.000 1.098 338 V HN 0.630 nan 8.190 nan 0.000 0.452 339 N N 1.422 120.113 118.700 -0.015 0.000 2.362 339 N HA 0.370 5.127 4.740 0.029 0.000 0.298 339 N C -0.899 174.596 175.510 -0.025 0.000 1.048 339 N CA -0.661 52.381 53.050 -0.014 0.000 0.858 339 N CB 2.194 40.677 38.487 -0.006 0.000 1.218 339 N HN 0.916 nan 8.380 nan 0.000 0.488 340 K N 0.709 121.095 120.400 -0.023 0.000 2.414 340 K HA 0.180 4.518 4.320 0.029 0.000 0.272 340 K C -0.631 175.944 176.600 -0.042 0.000 0.993 340 K CA -0.086 56.184 56.287 -0.028 0.000 0.964 340 K CB 0.595 33.085 32.500 -0.017 0.000 0.925 340 K HN 0.496 nan 8.250 nan 0.000 0.487 341 N N 0.384 119.055 118.700 -0.049 0.000 2.431 341 N HA 0.055 4.813 4.740 0.029 0.000 0.275 341 N C -1.709 173.764 175.510 -0.061 0.000 1.091 341 N CA -0.467 52.547 53.050 -0.060 0.000 0.922 341 N CB 2.257 40.709 38.487 -0.058 0.000 1.666 341 N HN 0.724 nan 8.380 nan 0.000 0.484 342 T N 2.509 117.021 114.554 -0.070 0.000 2.940 342 T HA 0.301 4.669 4.350 0.029 0.000 0.309 342 T C 0.368 175.027 174.700 -0.068 0.000 1.056 342 T CA -0.180 61.883 62.100 -0.062 0.000 1.137 342 T CB -0.160 68.668 68.868 -0.066 0.000 0.976 342 T HN 0.383 nan 8.240 nan 0.000 0.547 343 I N 2.828 123.355 120.570 -0.072 0.000 2.793 343 I HA 0.648 4.835 4.170 0.029 0.000 0.313 343 I C -2.650 173.383 176.117 -0.139 0.000 0.998 343 I CA -3.422 57.807 61.300 -0.117 0.000 1.140 343 I CB 1.258 39.185 38.000 -0.122 0.000 1.327 343 I HN 0.352 nan 8.210 nan 0.000 0.491 344 P HA 0.050 nan 4.420 nan 0.000 0.264 344 P C -1.289 175.933 177.300 -0.131 0.000 1.193 344 P CA 0.665 63.515 63.100 -0.417 0.000 0.763 344 P CB -0.202 31.262 31.700 -0.393 0.000 0.810 345 Y N -0.502 119.737 120.300 -0.101 0.000 3.929 345 Y HA -0.256 4.312 4.550 0.030 0.000 0.225 345 Y C 0.783 176.693 175.900 0.016 0.000 1.200 345 Y CA 0.269 58.382 58.100 0.021 0.000 1.791 345 Y CB -2.404 36.069 38.460 0.021 0.000 1.561 345 Y HN 0.393 nan 8.280 nan 0.000 0.657 346 D N 2.154 122.595 120.400 0.068 0.000 2.450 346 D HA 0.034 4.692 4.640 0.029 0.000 0.247 346 D C -0.795 175.543 176.300 0.064 0.000 1.162 346 D CA -0.950 53.078 54.000 0.048 0.000 0.879 346 D CB 1.106 41.911 40.800 0.008 0.000 1.163 346 D HN 0.169 nan 8.370 nan 0.000 0.472 347 P HA 0.007 nan 4.420 nan 0.000 0.233 347 P C -0.041 177.287 177.300 0.048 0.000 1.167 347 P CA 0.505 63.640 63.100 0.058 0.000 0.770 347 P CB 0.626 32.358 31.700 0.053 0.000 0.837 348 E N 0.431 120.656 120.200 0.042 0.000 2.227 348 E HA 0.256 4.624 4.350 0.029 0.000 0.268 348 E C 0.380 177.008 176.600 0.047 0.000 0.990 348 E CA -0.505 55.921 56.400 0.043 0.000 0.856 348 E CB 1.280 31.003 29.700 0.039 0.000 1.159 348 E HN 0.048 nan 8.360 nan 0.000 0.401 349 S N 0.947 116.690 115.700 0.071 0.000 2.584 349 S HA 0.099 4.587 4.470 0.029 0.000 0.270 349 S C -1.621 173.017 174.600 0.063 0.000 1.346 349 S CA -0.938 57.324 58.200 0.103 0.000 1.018 349 S CB 0.679 63.996 63.200 0.194 0.000 0.899 349 S HN 0.257 nan 8.310 nan 0.000 0.542 350 P HA -0.042 nan 4.420 nan 0.000 0.228 350 P C 0.563 177.690 177.300 -0.288 0.000 1.151 350 P CA 1.057 64.040 63.100 -0.195 0.000 0.770 350 P CB -0.223 31.273 31.700 -0.340 0.000 0.786 351 F N -1.585 118.356 119.950 -0.015 0.000 2.754 351 F HA 0.029 4.573 4.527 0.029 0.000 0.297 351 F C 2.127 177.923 175.800 -0.007 0.000 1.122 351 F CA 0.386 58.379 58.000 -0.012 0.000 1.400 351 F CB -0.158 38.835 39.000 -0.011 0.000 1.117 351 F HN -0.259 nan 8.300 nan 0.000 0.587 352 V N -1.943 118.054 119.914 0.139 0.000 3.001 352 V HA 0.155 4.293 4.120 0.029 0.000 0.228 352 V C 0.616 176.732 176.094 0.038 0.000 1.204 352 V CA 0.850 63.199 62.300 0.082 0.000 1.247 352 V CB -0.073 31.797 31.823 0.078 0.000 1.093 352 V HN 0.361 nan 8.190 nan 0.000 0.504 353 T N -0.662 113.907 114.554 0.026 0.000 0.541 353 T HA -0.226 4.142 4.350 0.029 0.000 0.774 353 T C 0.166 174.870 174.700 0.008 0.000 0.992 353 T CA 0.401 62.502 62.100 0.002 0.000 4.077 353 T CB -1.444 67.410 68.868 -0.023 0.000 2.303 353 T HN 0.373 nan 8.240 nan 0.000 0.398 354 S N 1.051 116.751 115.700 0.000 0.000 2.593 354 S HA 0.588 5.076 4.470 0.029 0.000 0.236 354 S C 0.756 175.353 174.600 -0.005 0.000 0.991 354 S CA -0.034 58.170 58.200 0.007 0.000 0.963 354 S CB 0.671 63.880 63.200 0.014 0.000 0.865 354 S HN 1.249 nan 8.310 nan 0.000 0.488 355 G N 1.545 110.333 108.800 -0.021 0.000 2.694 355 G HA2 0.716 4.693 3.960 0.029 0.000 0.290 355 G HA3 0.716 4.693 3.960 0.029 0.000 0.290 355 G C -1.289 173.585 174.900 -0.045 0.000 1.386 355 G CA -0.904 44.174 45.100 -0.036 0.000 0.872 355 G HN 0.305 nan 8.290 nan 0.000 0.475 356 I N -1.863 118.670 120.570 -0.062 0.000 2.509 356 I HA 0.741 4.928 4.170 0.029 0.000 0.293 356 I C -0.303 175.769 176.117 -0.076 0.000 1.020 356 I CA -1.190 60.069 61.300 -0.067 0.000 1.088 356 I CB 2.436 40.389 38.000 -0.079 0.000 1.267 356 I HN 0.433 nan 8.210 nan 0.000 0.430 357 R N 5.823 126.285 120.500 -0.063 0.000 2.312 357 R HA 0.752 5.110 4.340 0.029 0.000 0.311 357 R C -1.489 174.776 176.300 -0.058 0.000 1.004 357 R CA -0.512 55.548 56.100 -0.066 0.000 0.902 357 R CB 1.210 31.477 30.300 -0.053 0.000 1.073 357 R HN 0.808 nan 8.270 nan 0.000 0.457 358 I N 2.608 123.136 120.570 -0.070 0.000 2.582 358 I HA 0.453 4.641 4.170 0.029 0.000 0.292 358 I C -0.009 176.074 176.117 -0.057 0.000 1.066 358 I CA -0.770 60.496 61.300 -0.056 0.000 1.053 358 I CB 2.470 40.429 38.000 -0.069 0.000 1.241 358 I HN 0.766 nan 8.210 nan 0.000 0.421 359 G N 1.342 110.131 108.800 -0.018 0.000 2.563 359 G HA2 0.507 4.484 3.960 0.029 0.000 0.302 359 G HA3 0.507 4.484 3.960 0.029 0.000 0.302 359 G C 0.102 175.022 174.900 0.034 0.000 1.301 359 G CA -0.280 44.827 45.100 0.011 0.000 0.965 359 G HN 0.591 nan 8.290 nan 0.000 0.480 360 T N -2.114 112.474 114.554 0.057 0.000 3.054 360 T HA 0.372 4.739 4.350 0.029 0.000 0.255 360 T C 2.134 176.864 174.700 0.051 0.000 1.035 360 T CA 1.199 63.326 62.100 0.045 0.000 0.941 360 T CB 0.656 69.546 68.868 0.038 0.000 1.026 360 T HN 0.720 nan 8.240 nan 0.000 0.533 361 A N 1.952 124.819 122.820 0.077 0.000 1.883 361 A HA 0.247 4.584 4.320 0.029 0.000 0.217 361 A C 2.707 180.369 177.584 0.130 0.000 1.186 361 A CA 1.872 53.968 52.037 0.098 0.000 0.624 361 A CB -1.369 17.687 19.000 0.094 0.000 0.822 361 A HN 0.735 nan 8.150 nan 0.000 0.444 362 A N -0.155 122.664 122.820 -0.002 0.000 1.855 362 A HA 0.019 4.357 4.320 0.029 0.000 0.215 362 A C 2.336 179.981 177.584 0.101 0.000 1.191 362 A CA 2.276 54.255 52.037 -0.098 0.000 0.613 362 A CB -1.326 17.437 19.000 -0.395 0.000 0.829 362 A HN 1.137 nan 8.150 nan 0.000 0.442 363 V N -2.334 117.562 119.914 -0.031 0.000 2.490 363 V HA -0.181 3.956 4.120 0.029 0.000 0.250 363 V C 2.167 178.215 176.094 -0.076 0.000 1.061 363 V CA 2.647 64.784 62.300 -0.272 0.000 1.064 363 V CB -1.933 29.645 31.823 -0.409 0.000 0.670 363 V HN 0.428 nan 8.190 nan 0.000 0.461 364 T N 0.520 115.138 114.554 0.106 0.000 2.746 364 T HA -0.156 4.212 4.350 0.029 0.000 0.267 364 T C 1.956 176.847 174.700 0.319 0.000 1.039 364 T CA 2.219 64.448 62.100 0.216 0.000 1.142 364 T CB -0.653 68.301 68.868 0.142 0.000 0.866 364 T HN 0.641 nan 8.240 nan 0.000 0.444 365 T N 1.827 116.595 114.554 0.357 0.000 2.759 365 T HA -0.080 4.287 4.350 0.029 0.000 0.269 365 T C 1.953 176.738 174.700 0.141 0.000 1.042 365 T CA 0.968 63.185 62.100 0.194 0.000 1.140 365 T CB -0.185 68.782 68.868 0.166 0.000 0.864 365 T HN 0.352 nan 8.240 nan 0.000 0.455 366 R N 0.190 120.768 120.500 0.129 0.000 2.316 366 R HA 0.141 4.499 4.340 0.029 0.000 0.202 366 R C 1.715 178.114 176.300 0.166 0.000 1.029 366 R CA 0.572 56.699 56.100 0.046 0.000 1.018 366 R CB -0.002 30.219 30.300 -0.132 0.000 0.888 366 R HN 0.511 nan 8.270 nan 0.000 0.471 367 G N 0.216 109.145 108.800 0.216 0.000 2.144 367 G HA2 -0.266 3.712 3.960 0.029 0.000 0.218 367 G HA3 -0.266 3.712 3.960 0.029 0.000 0.218 367 G C 0.153 175.255 174.900 0.337 0.000 0.988 367 G CA -0.604 44.639 45.100 0.239 0.000 0.659 367 G HN 0.262 nan 8.290 nan 0.000 0.522 368 F N 0.920 120.910 119.950 0.067 0.000 2.518 368 F HA 0.428 4.974 4.527 0.032 0.000 0.359 368 F C 1.514 177.341 175.800 0.045 0.000 1.118 368 F CA 0.386 58.416 58.000 0.050 0.000 1.287 368 F CB 0.960 39.991 39.000 0.053 0.000 1.132 368 F HN 0.228 nan 8.300 nan 0.000 0.587 369 G N 2.147 111.031 108.800 0.139 0.000 3.262 369 G HA2 0.403 4.380 3.960 0.029 0.000 0.229 369 G HA3 0.403 4.380 3.960 0.029 0.000 0.229 369 G C 0.509 175.440 174.900 0.051 0.000 1.280 369 G CA -0.804 44.345 45.100 0.082 0.000 0.951 369 G HN 0.565 nan 8.290 nan 0.000 0.589 370 L N -0.024 121.217 121.223 0.029 0.000 2.046 370 L HA -0.054 4.304 4.340 0.029 0.000 0.208 370 L C 2.796 179.669 176.870 0.005 0.000 1.077 370 L CA 1.115 55.967 54.840 0.020 0.000 0.747 370 L CB -0.327 41.741 42.059 0.014 0.000 0.896 370 L HN 0.382 nan 8.230 nan 0.000 0.432 371 E N 0.441 120.632 120.200 -0.015 0.000 2.110 371 E HA -0.219 4.149 4.350 0.029 0.000 0.193 371 E C 2.099 178.665 176.600 -0.057 0.000 0.988 371 E CA 1.239 57.618 56.400 -0.034 0.000 0.804 371 E CB -0.137 29.535 29.700 -0.047 0.000 0.745 371 E HN 0.498 nan 8.360 nan 0.000 0.458 372 E N 0.061 120.205 120.200 -0.094 0.000 2.106 372 E HA -0.082 4.286 4.350 0.029 0.000 0.192 372 E C 1.972 178.569 176.600 -0.006 0.000 0.984 372 E CA 0.690 56.996 56.400 -0.156 0.000 0.806 372 E CB -0.130 29.324 29.700 -0.409 0.000 0.750 372 E HN 0.130 nan 8.360 nan 0.000 0.458 373 M N 0.804 120.431 119.600 0.045 0.000 2.080 373 M HA -0.149 4.349 4.480 0.029 0.000 0.260 373 M C 1.356 177.683 176.300 0.044 0.000 1.068 373 M CA 1.419 56.759 55.300 0.067 0.000 1.109 373 M CB -0.956 31.680 32.600 0.060 0.000 1.342 373 M HN 0.040 nan 8.290 nan 0.000 0.405 374 D N 0.177 120.592 120.400 0.024 0.000 2.123 374 D HA -0.192 4.466 4.640 0.029 0.000 0.196 374 D C 2.013 178.327 176.300 0.024 0.000 0.992 374 D CA 1.465 55.478 54.000 0.023 0.000 0.833 374 D CB -0.217 40.589 40.800 0.011 0.000 0.954 374 D HN 0.394 nan 8.370 nan 0.000 0.455 375 E N 0.489 120.694 120.200 0.008 0.000 2.072 375 E HA -0.073 4.295 4.350 0.029 0.000 0.191 375 E C 2.146 178.765 176.600 0.032 0.000 0.985 375 E CA 0.616 57.020 56.400 0.007 0.000 0.801 375 E CB -0.359 29.324 29.700 -0.028 0.000 0.750 375 E HN 0.276 nan 8.360 nan 0.000 0.452 376 I N 0.645 121.245 120.570 0.049 0.000 2.163 376 I HA -0.328 3.860 4.170 0.029 0.000 0.243 376 I C 2.416 178.565 176.117 0.054 0.000 1.085 376 I CA 1.285 62.627 61.300 0.070 0.000 1.347 376 I CB -0.501 37.562 38.000 0.105 0.000 1.044 376 I HN 0.225 nan 8.210 nan 0.000 0.408 377 A N 0.666 123.519 122.820 0.055 0.000 1.908 377 A HA -0.198 4.140 4.320 0.029 0.000 0.218 377 A C 2.538 180.188 177.584 0.109 0.000 1.181 377 A CA 2.017 54.097 52.037 0.073 0.000 0.627 377 A CB -0.887 18.161 19.000 0.080 0.000 0.818 377 A HN 0.459 nan 8.150 nan 0.000 0.445 378 A N -0.168 122.701 122.820 0.082 0.000 1.902 378 A HA -0.066 4.272 4.320 0.029 0.000 0.217 378 A C 2.113 179.746 177.584 0.081 0.000 1.181 378 A CA 1.521 53.605 52.037 0.078 0.000 0.623 378 A CB -0.602 18.427 19.000 0.047 0.000 0.818 378 A HN 0.503 nan 8.150 nan 0.000 0.443 379 I N -0.327 120.282 120.570 0.066 0.000 2.226 379 I HA -0.252 3.936 4.170 0.029 0.000 0.245 379 I C 2.274 178.436 176.117 0.075 0.000 1.100 379 I CA 1.257 62.593 61.300 0.060 0.000 1.374 379 I CB -0.324 37.705 38.000 0.049 0.000 1.057 379 I HN 0.295 nan 8.210 nan 0.000 0.413 380 I N 0.704 121.318 120.570 0.074 0.000 2.208 380 I HA -0.235 3.953 4.170 0.029 0.000 0.245 380 I C 2.693 178.935 176.117 0.209 0.000 1.097 380 I CA 1.669 63.005 61.300 0.061 0.000 1.363 380 I CB -0.954 37.006 38.000 -0.067 0.000 1.051 380 I HN 0.286 nan 8.210 nan 0.000 0.413 381 G N 1.144 110.139 108.800 0.326 0.000 2.446 381 G HA2 -0.291 3.687 3.960 0.029 0.000 0.217 381 G HA3 -0.291 3.687 3.960 0.029 0.000 0.217 381 G C 1.652 176.657 174.900 0.174 0.000 1.168 381 G CA 0.854 46.169 45.100 0.358 0.000 0.771 381 G HN 0.280 nan 8.290 nan 0.000 0.551 382 L N 0.729 122.021 121.223 0.115 0.000 2.013 382 L HA -0.080 4.278 4.340 0.029 0.000 0.212 382 L C 2.905 179.820 176.870 0.074 0.000 1.073 382 L CA 1.677 56.560 54.840 0.072 0.000 0.753 382 L CB -0.570 41.522 42.059 0.054 0.000 0.890 382 L HN 0.100 nan 8.230 nan 0.000 0.432 383 V N -0.412 119.555 119.914 0.087 0.000 2.270 383 V HA -0.269 3.868 4.120 0.029 0.000 0.245 383 V C 2.453 178.601 176.094 0.090 0.000 1.043 383 V CA 2.016 64.360 62.300 0.074 0.000 1.014 383 V CB -0.519 31.340 31.823 0.060 0.000 0.645 383 V HN 0.440 nan 8.190 nan 0.000 0.447 384 L N -0.635 120.675 121.223 0.146 0.000 2.376 384 L HA -0.053 4.304 4.340 0.029 0.000 0.219 384 L C 2.178 179.128 176.870 0.133 0.000 1.133 384 L CA 1.136 56.078 54.840 0.170 0.000 0.816 384 L CB -0.452 41.784 42.059 0.295 0.000 0.933 384 L HN 0.303 nan 8.230 nan 0.000 0.449 385 K N 0.229 120.688 120.400 0.098 0.000 2.404 385 K HA 0.073 4.411 4.320 0.029 0.000 0.194 385 K C -0.070 176.547 176.600 0.029 0.000 1.023 385 K CA 0.251 56.559 56.287 0.035 0.000 1.094 385 K CB 0.234 32.731 32.500 -0.006 0.000 0.841 385 K HN 0.292 nan 8.250 nan 0.000 0.523 386 N N -0.039 118.686 118.700 0.041 0.000 2.628 386 N HA -0.027 4.731 4.740 0.029 0.000 0.299 386 N C 0.529 176.058 175.510 0.033 0.000 1.834 386 N CA -0.086 52.982 53.050 0.030 0.000 0.871 386 N CB 1.394 39.897 38.487 0.027 0.000 1.377 386 N HN -0.115 nan 8.380 nan 0.000 0.493 387 V N -2.653 117.283 119.914 0.036 0.000 2.720 387 V HA 0.055 4.192 4.120 0.029 0.000 0.256 387 V C 1.623 177.732 176.094 0.026 0.000 1.082 387 V CA 1.987 64.308 62.300 0.034 0.000 1.101 387 V CB -0.558 31.287 31.823 0.037 0.000 0.693 387 V HN 0.333 nan 8.190 nan 0.000 0.479 388 G N -0.273 108.540 108.800 0.022 0.000 3.189 388 G HA2 0.200 4.178 3.960 0.029 0.000 0.225 388 G HA3 0.200 4.178 3.960 0.029 0.000 0.225 388 G C 0.573 175.483 174.900 0.016 0.000 1.159 388 G CA 0.638 45.749 45.100 0.018 0.000 0.763 388 G HN 0.571 nan 8.290 nan 0.000 0.549 389 S N 0.411 116.122 115.700 0.018 0.000 2.520 389 S HA 0.317 4.804 4.470 0.029 0.000 0.324 389 S C 1.077 175.687 174.600 0.017 0.000 1.069 389 S CA -0.570 57.640 58.200 0.016 0.000 1.121 389 S CB 0.843 64.053 63.200 0.016 0.000 0.971 389 S HN 0.163 nan 8.310 nan 0.000 0.463 390 E N 3.504 123.713 120.200 0.015 0.000 2.153 390 E HA -0.213 4.155 4.350 0.029 0.000 0.194 390 E C 2.118 178.727 176.600 0.015 0.000 0.988 390 E CA 1.360 57.769 56.400 0.015 0.000 0.811 390 E CB -0.107 29.600 29.700 0.013 0.000 0.746 390 E HN 0.980 nan 8.360 nan 0.000 0.466 391 Q N 0.361 120.169 119.800 0.014 0.000 2.084 391 Q HA -0.058 4.300 4.340 0.029 0.000 0.202 391 Q C 2.152 178.161 176.000 0.015 0.000 0.978 391 Q CA 1.625 57.435 55.803 0.013 0.000 0.844 391 Q CB -0.389 28.355 28.738 0.011 0.000 0.898 391 Q HN 0.134 nan 8.270 nan 0.000 0.426 392 A N 1.916 124.746 122.820 0.017 0.000 1.902 392 A HA -0.100 4.238 4.320 0.029 0.000 0.217 392 A C 2.264 179.862 177.584 0.023 0.000 1.181 392 A CA 1.365 53.415 52.037 0.020 0.000 0.623 392 A CB -0.730 18.284 19.000 0.023 0.000 0.818 392 A HN 0.389 nan 8.150 nan 0.000 0.443 393 L N -0.937 120.300 121.223 0.023 0.000 2.083 393 L HA -0.178 4.180 4.340 0.029 0.000 0.209 393 L C 2.638 179.522 176.870 0.022 0.000 1.083 393 L CA 1.689 56.543 54.840 0.024 0.000 0.752 393 L CB -0.532 41.541 42.059 0.023 0.000 0.899 393 L HN 0.461 nan 8.230 nan 0.000 0.433 394 E N 0.797 121.009 120.200 0.019 0.000 2.106 394 E HA -0.261 4.106 4.350 0.029 0.000 0.192 394 E C 2.008 178.619 176.600 0.018 0.000 0.984 394 E CA 1.439 57.849 56.400 0.017 0.000 0.806 394 E CB -0.013 29.696 29.700 0.015 0.000 0.750 394 E HN 0.421 nan 8.360 nan 0.000 0.458 395 E N -0.363 119.848 120.200 0.018 0.000 2.051 395 E HA -0.227 4.141 4.350 0.029 0.000 0.192 395 E C 1.953 178.565 176.600 0.021 0.000 0.991 395 E CA 1.169 57.580 56.400 0.018 0.000 0.799 395 E CB -0.276 29.434 29.700 0.017 0.000 0.748 395 E HN 0.321 nan 8.360 nan 0.000 0.449 396 A N 1.508 124.343 122.820 0.025 0.000 1.883 396 A HA -0.243 4.095 4.320 0.029 0.000 0.217 396 A C 2.229 179.830 177.584 0.028 0.000 1.186 396 A CA 1.788 53.843 52.037 0.029 0.000 0.624 396 A CB -0.689 18.331 19.000 0.033 0.000 0.822 396 A HN 0.257 nan 8.150 nan 0.000 0.444 397 R N -0.585 119.930 120.500 0.025 0.000 2.096 397 R HA -0.225 4.133 4.340 0.029 0.000 0.240 397 R C 2.470 178.785 176.300 0.024 0.000 1.139 397 R CA 2.149 58.264 56.100 0.025 0.000 0.952 397 R CB -0.313 30.000 30.300 0.022 0.000 0.854 397 R HN 0.733 nan 8.270 nan 0.000 0.436 398 Q N -0.665 119.148 119.800 0.021 0.000 2.119 398 Q HA -0.148 4.209 4.340 0.029 0.000 0.201 398 Q C 2.196 178.206 176.000 0.017 0.000 0.972 398 Q CA 1.463 57.277 55.803 0.018 0.000 0.847 398 Q CB 0.016 28.763 28.738 0.015 0.000 0.903 398 Q HN 0.330 nan 8.270 nan 0.000 0.433 399 R N -0.226 120.285 120.500 0.018 0.000 2.090 399 R HA -0.069 4.289 4.340 0.029 0.000 0.228 399 R C 2.307 178.620 176.300 0.021 0.000 1.110 399 R CA 0.915 57.024 56.100 0.015 0.000 0.973 399 R CB -0.200 30.110 30.300 0.016 0.000 0.869 399 R HN 0.065 nan 8.270 nan 0.000 0.440 400 V N 1.104 121.037 119.914 0.032 0.000 2.261 400 V HA -0.268 3.870 4.120 0.029 0.000 0.246 400 V C 2.438 178.558 176.094 0.043 0.000 1.047 400 V CA 2.081 64.410 62.300 0.047 0.000 1.015 400 V CB -0.738 31.112 31.823 0.046 0.000 0.642 400 V HN 0.417 nan 8.190 nan 0.000 0.446 401 A N -0.067 122.772 122.820 0.032 0.000 1.940 401 A HA -0.167 4.171 4.320 0.029 0.000 0.219 401 A C 2.406 180.005 177.584 0.024 0.000 1.176 401 A CA 2.198 54.252 52.037 0.029 0.000 0.631 401 A CB -0.797 18.220 19.000 0.028 0.000 0.814 401 A HN 0.607 nan 8.150 nan 0.000 0.446 402 A N -0.530 122.299 122.820 0.015 0.000 1.933 402 A HA -0.024 4.314 4.320 0.029 0.000 0.218 402 A C 2.157 179.732 177.584 -0.016 0.000 1.175 402 A CA 1.465 53.503 52.037 0.001 0.000 0.628 402 A CB -0.497 18.498 19.000 -0.007 0.000 0.814 402 A HN 0.484 nan 8.150 nan 0.000 0.444 403 L N -0.445 120.771 121.223 -0.012 0.000 2.109 403 L HA -0.112 4.246 4.340 0.029 0.000 0.207 403 L C 2.779 179.676 176.870 0.045 0.000 1.086 403 L CA 1.766 56.577 54.840 -0.050 0.000 0.760 403 L CB -0.376 41.677 42.059 -0.010 0.000 0.910 403 L HN 0.649 nan 8.230 nan 0.000 0.437 404 T N -5.347 109.251 114.554 0.074 0.000 3.044 404 T HA 0.117 4.485 4.350 0.029 0.000 0.250 404 T C 0.197 174.865 174.700 -0.053 0.000 1.081 404 T CA -0.293 61.808 62.100 0.003 0.000 1.040 404 T CB 0.075 68.878 68.868 -0.107 0.000 0.962 404 T HN 0.222 nan 8.240 nan 0.000 0.506 405 D N 0.000 120.418 120.400 0.030 0.000 6.856 405 D HA 0.000 4.658 4.640 0.029 0.000 0.175 405 D CA 0.000 54.050 54.000 0.083 0.000 0.868 405 D CB 0.000 40.872 40.800 0.120 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683