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 2z4n_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.103 52.037 0.109 0.000 0.836 1 A CB 0.000 19.076 19.000 0.127 0.000 0.831 2 K N 0.297 120.736 120.400 0.065 0.000 1.998 2 K HA -0.217 4.103 4.320 0.000 0.000 0.228 2 K C 1.721 178.368 176.600 0.079 0.000 1.053 2 K CA 1.887 58.214 56.287 0.067 0.000 0.988 2 K CB -0.608 31.938 32.500 0.078 0.000 0.735 2 K HN 0.338 nan 8.250 nan 0.000 0.448 3 L N 1.336 122.616 121.223 0.095 0.000 2.093 3 L HA -0.157 4.183 4.340 0.000 0.000 0.208 3 L C 2.631 179.499 176.870 -0.003 0.000 1.085 3 L CA 2.104 57.022 54.840 0.130 0.000 0.755 3 L CB -1.093 41.084 42.059 0.197 0.000 0.904 3 L HN 0.437 nan 8.230 nan 0.000 0.435 4 H N 0.975 119.680 119.070 -0.608 0.000 2.292 4 H HA -0.239 4.317 4.556 0.000 0.000 0.292 4 H C 1.848 176.925 175.328 -0.419 0.000 1.100 4 H CA 2.476 57.752 56.048 -1.287 0.000 1.238 4 H CB -0.226 28.729 29.762 -1.344 0.000 1.355 4 H HN 0.405 nan 8.280 nan 0.000 0.484 5 D N -0.678 119.528 120.400 -0.324 0.000 2.084 5 D HA -0.201 4.439 4.640 0.000 0.000 0.194 5 D C 2.107 178.402 176.300 -0.008 0.000 0.990 5 D CA 1.453 55.308 54.000 -0.241 0.000 0.826 5 D CB -1.003 39.719 40.800 -0.130 0.000 0.971 5 D HN 0.453 nan 8.370 nan 0.000 0.453 6 Y N 0.861 121.173 120.300 0.021 0.000 2.173 6 Y HA -0.370 4.180 4.550 0.000 0.000 0.282 6 Y C 2.269 178.314 175.900 0.241 0.000 1.192 6 Y CA 1.520 59.708 58.100 0.147 0.000 1.176 6 Y CB -0.594 38.021 38.460 0.257 0.000 0.969 6 Y HN 0.037 nan 8.280 nan 0.000 0.519 7 Y N 1.308 121.898 120.300 0.485 0.000 2.070 7 Y HA -0.211 4.339 4.550 0.000 0.000 0.279 7 Y C 2.646 178.644 175.900 0.163 0.000 1.134 7 Y CA 2.494 60.879 58.100 0.475 0.000 1.113 7 Y CB -0.946 37.837 38.460 0.538 0.000 0.981 7 Y HN 0.046 nan 8.280 nan 0.000 0.487 8 K N 0.409 120.654 120.400 -0.258 0.000 2.032 8 K HA -0.189 4.131 4.320 0.000 0.000 0.209 8 K C 1.381 177.828 176.600 -0.254 0.000 1.048 8 K CA 2.174 58.227 56.287 -0.390 0.000 0.927 8 K CB -0.603 31.732 32.500 -0.275 0.000 0.712 8 K HN 0.411 nan 8.250 nan 0.000 0.441 9 D N 0.804 121.093 120.400 -0.184 0.000 2.087 9 D HA -0.155 4.485 4.640 0.000 0.000 0.210 9 D C 1.945 178.119 176.300 -0.210 0.000 0.973 9 D CA 0.901 54.795 54.000 -0.177 0.000 0.882 9 D CB -0.614 40.087 40.800 -0.164 0.000 1.019 9 D HN 0.242 nan 8.370 nan 0.000 0.450 10 E N 1.151 121.158 120.200 -0.322 0.000 2.007 10 E HA -0.087 4.263 4.350 0.000 0.000 0.194 10 E C 1.185 177.659 176.600 -0.210 0.000 0.999 10 E CA 0.475 56.643 56.400 -0.387 0.000 0.811 10 E CB -0.281 28.859 29.700 -0.934 0.000 0.762 10 E HN -0.000 nan 8.360 nan 0.000 0.450 11 V N 0.412 120.257 119.914 -0.115 0.000 3.930 11 V HA -0.112 4.008 4.120 0.000 0.000 0.279 11 V C 2.186 178.214 176.094 -0.110 0.000 1.009 11 V CA 0.584 62.874 62.300 -0.017 0.000 1.018 11 V CB 0.358 32.281 31.823 0.166 0.000 1.220 11 V HN 0.413 nan 8.190 nan 0.000 0.448 12 V N -0.935 118.929 119.914 -0.083 0.000 0.614 12 V HA -0.472 3.648 4.120 0.000 0.000 0.092 12 V C 2.117 178.206 176.094 -0.009 0.000 1.640 12 V CA 3.021 65.251 62.300 -0.117 0.000 3.331 12 V CB -1.974 29.650 31.823 -0.332 0.000 0.607 12 V HN 1.081 nan 8.190 nan 0.000 0.622 13 K N 1.449 121.817 120.400 -0.053 0.000 2.103 13 K HA -0.179 4.141 4.320 0.000 0.000 0.207 13 K C 1.900 178.500 176.600 -0.001 0.000 1.048 13 K CA 2.200 58.473 56.287 -0.024 0.000 0.930 13 K CB -0.350 32.119 32.500 -0.052 0.000 0.716 13 K HN 0.584 nan 8.250 nan 0.000 0.444 14 K N 1.447 121.845 120.400 -0.004 0.000 2.057 14 K HA -0.103 4.217 4.320 0.000 0.000 0.207 14 K C 1.986 178.614 176.600 0.048 0.000 1.049 14 K CA 1.480 57.773 56.287 0.011 0.000 0.931 14 K CB -0.112 32.395 32.500 0.011 0.000 0.714 14 K HN 0.309 nan 8.250 nan 0.000 0.440 15 L N 0.180 121.467 121.223 0.106 0.000 2.095 15 L HA -0.074 4.266 4.340 0.000 0.000 0.204 15 L C 2.608 179.540 176.870 0.103 0.000 1.080 15 L CA 0.394 55.348 54.840 0.190 0.000 0.759 15 L CB -0.447 41.815 42.059 0.338 0.000 0.914 15 L HN 0.068 nan 8.230 nan 0.000 0.439 16 M N 0.269 119.946 119.600 0.128 0.000 2.337 16 M HA -0.153 4.327 4.480 0.000 0.000 0.261 16 M C 2.162 178.468 176.300 0.010 0.000 1.067 16 M CA 2.182 57.544 55.300 0.102 0.000 1.074 16 M CB -1.167 31.488 32.600 0.091 0.000 1.395 16 M HN 0.566 nan 8.290 nan 0.000 0.431 17 T N -3.885 110.663 114.554 -0.010 0.000 3.056 17 T HA 0.054 4.404 4.350 0.000 0.000 0.241 17 T C 1.628 176.283 174.700 -0.074 0.000 1.006 17 T CA 0.257 62.336 62.100 -0.036 0.000 1.115 17 T CB -0.013 68.838 68.868 -0.027 0.000 0.939 17 T HN 0.317 nan 8.240 nan 0.000 0.462 18 E N 0.171 120.328 120.200 -0.072 0.000 2.106 18 E HA -0.036 4.314 4.350 0.000 0.000 0.192 18 E C 1.087 177.519 176.600 -0.280 0.000 0.984 18 E CA 0.934 57.248 56.400 -0.143 0.000 0.806 18 E CB -0.115 29.527 29.700 -0.097 0.000 0.750 18 E HN 0.620 nan 8.360 nan 0.000 0.458 19 F N 0.187 119.966 119.950 -0.286 0.000 2.720 19 F HA 0.154 4.681 4.527 0.000 0.000 0.301 19 F C 0.379 175.834 175.800 -0.574 0.000 1.103 19 F CA 0.109 57.811 58.000 -0.498 0.000 1.291 19 F CB 0.380 38.862 39.000 -0.864 0.000 1.086 19 F HN -0.050 nan 8.300 nan 0.000 0.592 20 N N 0.884 119.449 118.700 -0.225 0.000 2.608 20 N HA -0.283 4.457 4.740 0.000 0.000 0.273 20 N C -1.483 173.975 175.510 -0.087 0.000 1.133 20 N CA 0.228 53.205 53.050 -0.121 0.000 0.726 20 N CB -1.301 37.145 38.487 -0.069 0.000 0.890 20 N HN 0.131 nan 8.380 nan 0.000 0.548 21 Y N 1.192 121.549 120.300 0.094 0.000 2.308 21 Y HA 0.323 4.873 4.550 0.000 0.000 0.329 21 Y C 1.757 177.681 175.900 0.041 0.000 1.111 21 Y CA -1.102 57.037 58.100 0.065 0.000 1.179 21 Y CB 0.812 39.303 38.460 0.052 0.000 1.201 21 Y HN 0.323 nan 8.280 nan 0.000 0.483 22 N N 0.582 119.411 118.700 0.214 0.000 2.142 22 N HA -0.113 4.627 4.740 0.000 0.000 0.186 22 N C 0.364 175.928 175.510 0.090 0.000 1.023 22 N CA 0.746 53.866 53.050 0.116 0.000 0.852 22 N CB 0.010 38.550 38.487 0.088 0.000 0.998 22 N HN 0.372 nan 8.380 nan 0.000 0.424 23 S N -0.166 115.586 115.700 0.086 0.000 2.502 23 S HA 0.297 4.767 4.470 0.000 0.000 0.304 23 S C 0.797 175.419 174.600 0.036 0.000 1.097 23 S CA -0.797 57.431 58.200 0.046 0.000 1.045 23 S CB 2.051 65.264 63.200 0.021 0.000 1.019 23 S HN -0.028 nan 8.310 nan 0.000 0.481 24 V N 5.639 125.571 119.914 0.031 0.000 2.453 24 V HA -0.047 4.073 4.120 0.000 0.000 0.252 24 V C 1.449 177.545 176.094 0.002 0.000 1.068 24 V CA 1.937 64.248 62.300 0.019 0.000 1.070 24 V CB -0.476 31.349 31.823 0.003 0.000 0.664 24 V HN 0.903 nan 8.190 nan 0.000 0.461 25 M N 0.998 120.597 119.600 -0.000 0.000 3.709 25 M HA 0.204 4.684 4.480 0.000 0.000 0.197 25 M C 0.608 176.883 176.300 -0.041 0.000 1.511 25 M CA 0.672 55.971 55.300 -0.002 0.000 1.688 25 M CB -0.473 32.130 32.600 0.006 0.000 1.109 25 M HN 0.515 nan 8.290 nan 0.000 0.561 26 Q N 0.283 120.028 119.800 -0.091 0.000 2.378 26 Q HA 0.113 4.453 4.340 0.000 0.000 0.184 26 Q C -0.344 175.454 176.000 -0.337 0.000 0.715 26 Q CA 0.685 56.355 55.803 -0.222 0.000 0.903 26 Q CB 0.232 28.793 28.738 -0.296 0.000 1.266 26 Q HN 0.284 nan 8.270 nan 0.000 0.415 27 V N 2.982 122.711 119.914 -0.307 0.000 2.699 27 V HA 0.085 4.205 4.120 0.000 0.000 0.296 27 V C -2.338 173.771 176.094 0.024 0.000 1.030 27 V CA -0.678 61.522 62.300 -0.167 0.000 1.219 27 V CB -0.980 30.915 31.823 0.120 0.000 0.848 27 V HN 0.091 nan 8.190 nan 0.000 0.468 28 P HA 0.076 nan 4.420 nan 0.000 0.253 28 P C -0.153 177.212 177.300 0.108 0.000 1.159 28 P CA 0.646 63.757 63.100 0.017 0.000 0.779 28 P CB 0.218 31.914 31.700 -0.006 0.000 0.745 29 R N 2.121 122.654 120.500 0.056 0.000 2.549 29 R HA 0.510 4.850 4.340 0.000 0.000 0.259 29 R C -0.351 175.837 176.300 -0.186 0.000 1.095 29 R CA -1.002 55.045 56.100 -0.089 0.000 1.148 29 R CB 0.059 30.422 30.300 0.104 0.000 1.181 29 R HN 0.122 nan 8.270 nan 0.000 0.571 30 V N 1.012 120.749 119.914 -0.296 0.000 2.488 30 V HA 0.185 4.305 4.120 0.000 0.000 0.277 30 V C 0.036 175.869 176.094 -0.434 0.000 1.046 30 V CA -0.203 61.834 62.300 -0.437 0.000 0.986 30 V CB 0.977 32.324 31.823 -0.792 0.000 0.989 30 V HN 0.650 nan 8.190 nan 0.000 0.475 31 E N 6.231 126.231 120.200 -0.334 0.000 2.683 31 E HA 0.298 4.648 4.350 0.000 0.000 0.224 31 E C -0.161 176.283 176.600 -0.259 0.000 1.046 31 E CA -0.673 55.571 56.400 -0.259 0.000 0.811 31 E CB 0.179 29.793 29.700 -0.143 0.000 1.296 31 E HN 0.624 nan 8.360 nan 0.000 0.421 32 K N 2.234 122.421 120.400 -0.355 0.000 7.008 32 K HA -0.228 4.092 4.320 0.000 0.000 0.643 32 K C -1.041 175.440 176.600 -0.198 0.000 2.544 32 K CA 0.706 56.820 56.287 -0.289 0.000 1.902 32 K CB -0.797 31.579 32.500 -0.207 0.000 1.909 32 K HN 0.383 nan 8.250 nan 0.000 0.285 33 I N 3.453 123.922 120.570 -0.169 0.000 2.886 33 I HA 0.152 4.322 4.170 0.000 0.000 0.299 33 I C 2.030 178.075 176.117 -0.119 0.000 1.044 33 I CA 0.826 62.081 61.300 -0.074 0.000 1.310 33 I CB 1.338 39.351 38.000 0.022 0.000 1.441 33 I HN 0.905 nan 8.210 nan 0.000 0.578 34 T N 0.812 115.319 114.554 -0.078 0.000 3.028 34 T HA 0.453 4.803 4.350 0.000 0.000 0.250 34 T C 0.619 175.263 174.700 -0.093 0.000 0.979 34 T CA -0.113 61.936 62.100 -0.085 0.000 1.004 34 T CB -0.336 68.506 68.868 -0.044 0.000 1.120 34 T HN 0.336 nan 8.240 nan 0.000 0.482 35 L N 0.792 121.977 121.223 -0.062 0.000 1.587 35 L HA -0.260 4.080 4.340 0.000 0.000 0.352 35 L C 0.787 177.643 176.870 -0.025 0.000 1.064 35 L CA 0.812 55.625 54.840 -0.046 0.000 1.224 35 L CB -1.155 40.835 42.059 -0.116 0.000 0.539 35 L HN 0.582 nan 8.230 nan 0.000 0.241 36 N N -1.452 117.240 118.700 -0.012 0.000 2.572 36 N HA 0.003 4.743 4.740 0.000 0.000 0.336 36 N C 0.064 175.575 175.510 0.001 0.000 0.585 36 N CA 0.438 53.485 53.050 -0.005 0.000 1.330 36 N CB 0.171 38.662 38.487 0.006 0.000 1.836 36 N HN 0.682 nan 8.380 nan 0.000 1.694 37 M N 1.435 121.040 119.600 0.009 0.000 3.299 37 M HA -0.101 4.379 4.480 0.000 0.000 0.169 37 M C -0.692 175.613 176.300 0.008 0.000 1.347 37 M CA 0.780 56.086 55.300 0.010 0.000 0.856 37 M CB -1.337 31.270 32.600 0.012 0.000 1.266 37 M HN 0.412 nan 8.290 nan 0.000 0.639 38 G N 2.441 111.246 108.800 0.009 0.000 2.508 38 G HA2 0.366 4.326 3.960 0.000 0.000 0.301 38 G HA3 0.366 4.326 3.960 0.000 0.000 0.301 38 G C 0.645 175.552 174.900 0.011 0.000 0.965 38 G CA 0.019 45.127 45.100 0.013 0.000 1.339 38 G HN 0.698 nan 8.290 nan 0.000 0.455 39 V N 3.967 123.889 119.914 0.014 0.000 2.453 39 V HA -0.092 4.028 4.120 0.000 0.000 0.252 39 V C 2.572 178.675 176.094 0.015 0.000 1.068 39 V CA 3.230 65.536 62.300 0.010 0.000 1.070 39 V CB -0.814 31.014 31.823 0.008 0.000 0.664 39 V HN 1.381 nan 8.190 nan 0.000 0.461 40 G N -0.770 108.053 108.800 0.037 0.000 3.434 40 G HA2 -0.471 3.489 3.960 0.000 0.000 0.343 40 G HA3 -0.471 3.489 3.960 0.000 0.000 0.343 40 G C 0.896 175.854 174.900 0.097 0.000 1.240 40 G CA 0.707 45.830 45.100 0.038 0.000 0.996 40 G HN 0.450 nan 8.290 nan 0.000 0.650 41 E N 0.880 121.095 120.200 0.026 0.000 2.090 41 E HA -0.216 4.134 4.350 0.000 0.000 0.242 41 E C 2.505 179.152 176.600 0.077 0.000 0.988 41 E CA 2.966 59.390 56.400 0.040 0.000 0.921 41 E CB -1.215 28.483 29.700 -0.003 0.000 0.848 41 E HN 2.011 nan 8.360 nan 0.000 0.553 42 A N 0.132 122.951 122.820 -0.002 0.000 5.023 42 A HA -0.440 3.880 4.320 0.000 0.000 0.346 42 A C 1.662 179.164 177.584 -0.137 0.000 1.724 42 A CA 3.396 55.382 52.037 -0.085 0.000 0.700 42 A CB -1.909 17.007 19.000 -0.141 0.000 1.464 42 A HN 0.761 nan 8.150 nan 0.000 0.404 43 I N -1.997 118.378 120.570 -0.326 0.000 4.838 43 I HA -0.436 3.734 4.170 0.000 0.000 0.045 43 I C 2.181 178.216 176.117 -0.137 0.000 0.634 43 I CA 4.409 65.531 61.300 -0.296 0.000 0.405 43 I CB -1.454 36.566 38.000 0.034 0.000 0.432 43 I HN 2.142 nan 8.210 nan 0.000 0.155 44 A N -1.116 121.672 122.820 -0.053 0.000 1.873 44 A HA -0.187 4.133 4.320 0.000 0.000 0.215 44 A C 2.113 179.671 177.584 -0.044 0.000 1.186 44 A CA 2.079 54.095 52.037 -0.034 0.000 0.616 44 A CB -0.945 18.049 19.000 -0.009 0.000 0.823 44 A HN 0.837 nan 8.150 nan 0.000 0.442 45 D N -1.597 118.775 120.400 -0.046 0.000 2.146 45 D HA -0.106 4.534 4.640 0.000 0.000 0.209 45 D C 0.617 176.883 176.300 -0.057 0.000 0.973 45 D CA 1.422 55.397 54.000 -0.042 0.000 0.860 45 D CB 0.034 40.815 40.800 -0.032 0.000 1.015 45 D HN 0.312 nan 8.370 nan 0.000 0.465 46 K N -1.030 119.324 120.400 -0.077 0.000 4.770 46 K HA -0.286 4.034 4.320 0.000 0.000 0.417 46 K C 1.655 178.220 176.600 -0.058 0.000 0.474 46 K CA 1.716 57.950 56.287 -0.089 0.000 1.797 46 K CB -1.307 31.134 32.500 -0.098 0.000 1.001 46 K HN 0.092 nan 8.250 nan 0.000 0.567 47 K N 1.750 122.123 120.400 -0.045 0.000 2.057 47 K HA -0.063 4.257 4.320 0.000 0.000 0.207 47 K C 2.142 178.725 176.600 -0.028 0.000 1.049 47 K CA 1.708 57.975 56.287 -0.033 0.000 0.931 47 K CB -0.391 32.093 32.500 -0.027 0.000 0.714 47 K HN 0.558 nan 8.250 nan 0.000 0.440 48 L N -0.645 120.562 121.223 -0.027 0.000 2.263 48 L HA -0.143 4.197 4.340 0.000 0.000 0.216 48 L C 1.983 178.841 176.870 -0.020 0.000 1.111 48 L CA 1.225 56.052 54.840 -0.021 0.000 0.773 48 L CB -0.614 41.433 42.059 -0.019 0.000 0.906 48 L HN 0.116 nan 8.230 nan 0.000 0.439 49 L N 1.661 122.868 121.223 -0.026 0.000 1.993 49 L HA -0.141 4.199 4.340 0.000 0.000 0.206 49 L C 2.342 179.200 176.870 -0.021 0.000 1.074 49 L CA 2.433 57.259 54.840 -0.023 0.000 0.746 49 L CB -1.011 41.028 42.059 -0.033 0.000 0.896 49 L HN 0.541 nan 8.230 nan 0.000 0.435 50 D N -1.008 119.377 120.400 -0.025 0.000 2.263 50 D HA -0.237 4.403 4.640 0.000 0.000 0.208 50 D C 1.480 177.769 176.300 -0.019 0.000 0.971 50 D CA 1.241 55.228 54.000 -0.022 0.000 0.867 50 D CB -0.519 40.267 40.800 -0.024 0.000 0.929 50 D HN 0.562 nan 8.370 nan 0.000 0.492 51 N N 0.468 119.157 118.700 -0.018 0.000 2.333 51 N HA 0.037 4.777 4.740 0.000 0.000 0.178 51 N C 1.902 177.405 175.510 -0.012 0.000 1.018 51 N CA 0.638 53.679 53.050 -0.015 0.000 0.882 51 N CB 0.113 38.592 38.487 -0.014 0.000 0.984 51 N HN 0.146 nan 8.380 nan 0.000 0.434 52 A N 0.966 123.779 122.820 -0.011 0.000 2.016 52 A HA 0.197 4.517 4.320 0.000 0.000 0.217 52 A C 2.202 179.782 177.584 -0.007 0.000 1.162 52 A CA 1.046 53.079 52.037 -0.005 0.000 0.662 52 A CB -0.402 18.595 19.000 -0.004 0.000 0.812 52 A HN 0.303 nan 8.150 nan 0.000 0.450 53 A N 0.467 123.279 122.820 -0.013 0.000 1.834 53 A HA 0.108 4.428 4.320 0.000 0.000 0.216 53 A C 2.539 180.111 177.584 -0.020 0.000 1.203 53 A CA 2.310 54.337 52.037 -0.017 0.000 0.621 53 A CB -1.353 17.635 19.000 -0.020 0.000 0.841 53 A HN 1.124 nan 8.150 nan 0.000 0.446 54 A N -0.481 122.326 122.820 -0.021 0.000 1.940 54 A HA -0.236 4.084 4.320 0.000 0.000 0.219 54 A C 1.726 179.295 177.584 -0.025 0.000 1.176 54 A CA 2.286 54.308 52.037 -0.026 0.000 0.631 54 A CB -0.918 18.066 19.000 -0.025 0.000 0.814 54 A HN 0.545 nan 8.150 nan 0.000 0.446 55 D N -0.976 119.416 120.400 -0.014 0.000 2.221 55 D HA -0.112 4.528 4.640 0.000 0.000 0.204 55 D C 1.690 177.999 176.300 0.015 0.000 0.982 55 D CA 0.698 54.699 54.000 0.001 0.000 0.857 55 D CB 0.029 40.836 40.800 0.011 0.000 0.934 55 D HN 0.305 nan 8.370 nan 0.000 0.475 56 L N -0.115 121.109 121.223 0.002 0.000 2.253 56 L HA 0.228 4.568 4.340 0.000 0.000 0.205 56 L C 1.983 178.832 176.870 -0.034 0.000 1.078 56 L CA 0.921 55.761 54.840 -0.000 0.000 0.805 56 L CB -0.912 41.140 42.059 -0.011 0.000 0.963 56 L HN -0.020 nan 8.230 nan 0.000 0.459 57 A N -0.145 122.651 122.820 -0.041 0.000 2.070 57 A HA -0.076 4.244 4.320 0.000 0.000 0.220 57 A C 2.350 179.894 177.584 -0.066 0.000 1.159 57 A CA 1.438 53.443 52.037 -0.054 0.000 0.656 57 A CB -0.516 18.457 19.000 -0.045 0.000 0.800 57 A HN 0.484 nan 8.150 nan 0.000 0.453 58 A N -0.229 122.550 122.820 -0.068 0.000 2.014 58 A HA 0.072 4.392 4.320 0.000 0.000 0.218 58 A C 2.004 179.499 177.584 -0.148 0.000 1.163 58 A CA 1.313 53.290 52.037 -0.101 0.000 0.652 58 A CB -0.414 18.525 19.000 -0.102 0.000 0.808 58 A HN 0.511 nan 8.150 nan 0.000 0.449 59 I N 0.050 120.545 120.570 -0.125 0.000 2.339 59 I HA -0.047 4.123 4.170 0.000 0.000 0.245 59 I C 1.131 177.193 176.117 -0.091 0.000 1.096 59 I CA 0.842 62.049 61.300 -0.155 0.000 1.408 59 I CB -0.177 37.824 38.000 0.001 0.000 1.092 59 I HN 0.315 nan 8.210 nan 0.000 0.423 60 S N 1.151 116.780 115.700 -0.119 0.000 2.452 60 S HA 0.358 4.828 4.470 0.000 0.000 0.284 60 S C 1.041 175.581 174.600 -0.099 0.000 1.171 60 S CA -0.333 57.771 58.200 -0.160 0.000 1.064 60 S CB 1.299 64.378 63.200 -0.202 0.000 0.967 60 S HN 0.371 nan 8.310 nan 0.000 0.484 61 G N 2.229 110.985 108.800 -0.072 0.000 2.535 61 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 61 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 61 G C 0.806 175.675 174.900 -0.051 0.000 1.122 61 G CA 0.383 45.454 45.100 -0.049 0.000 0.769 61 G HN 0.852 nan 8.290 nan 0.000 0.549 62 Q N -0.037 119.722 119.800 -0.068 0.000 2.239 62 Q HA 0.384 4.724 4.340 0.000 0.000 0.193 62 Q C -0.455 175.510 176.000 -0.058 0.000 1.004 62 Q CA -0.842 54.925 55.803 -0.061 0.000 1.040 62 Q CB 0.707 29.403 28.738 -0.071 0.000 1.149 62 Q HN 0.099 nan 8.270 nan 0.000 0.535 63 K N 0.931 121.301 120.400 -0.050 0.000 2.258 63 K HA 0.367 4.687 4.320 0.000 0.000 0.284 63 K C -2.334 174.238 176.600 -0.048 0.000 1.051 63 K CA -1.607 54.654 56.287 -0.044 0.000 0.923 63 K CB 0.519 32.999 32.500 -0.034 0.000 1.046 63 K HN 0.265 nan 8.250 nan 0.000 0.474 64 P HA -0.053 nan 4.420 nan 0.000 0.268 64 P C -1.228 176.051 177.300 -0.035 0.000 1.204 64 P CA -0.255 62.819 63.100 -0.043 0.000 0.768 64 P CB 0.462 32.141 31.700 -0.036 0.000 0.842 65 L N 5.488 126.691 121.223 -0.034 0.000 2.321 65 L HA 0.381 4.721 4.340 0.000 0.000 0.272 65 L C -0.281 176.578 176.870 -0.017 0.000 1.050 65 L CA -0.514 54.310 54.840 -0.026 0.000 0.893 65 L CB -0.388 41.653 42.059 -0.029 0.000 1.272 65 L HN 0.312 nan 8.230 nan 0.000 0.435 66 I N 4.098 124.661 120.570 -0.013 0.000 2.618 66 I HA 0.123 4.293 4.170 0.000 0.000 0.284 66 I C 0.520 176.639 176.117 0.003 0.000 1.146 66 I CA 0.221 61.518 61.300 -0.005 0.000 1.425 66 I CB 0.666 38.662 38.000 -0.006 0.000 1.383 66 I HN 0.803 nan 8.210 nan 0.000 0.562 67 T N 4.219 118.781 114.554 0.013 0.000 2.884 67 T HA 0.557 4.907 4.350 0.000 0.000 0.277 67 T C 0.015 174.739 174.700 0.040 0.000 0.976 67 T CA -0.707 61.406 62.100 0.022 0.000 0.956 67 T CB 1.972 70.854 68.868 0.023 0.000 1.113 67 T HN 0.561 nan 8.240 nan 0.000 0.554 68 K N -0.308 120.120 120.400 0.047 0.000 1.828 68 K HA 0.829 5.149 4.320 0.000 0.000 0.268 68 K C -0.757 175.893 176.600 0.083 0.000 0.973 68 K CA -0.586 55.744 56.287 0.071 0.000 1.093 68 K CB 0.368 32.901 32.500 0.054 0.000 2.798 68 K HN 0.856 nan 8.250 nan 0.000 1.015 69 A N 0.900 123.765 122.820 0.076 0.000 2.332 69 A HA 0.403 4.723 4.320 0.000 0.000 0.300 69 A C 0.399 177.998 177.584 0.025 0.000 1.153 69 A CA -0.492 51.575 52.037 0.050 0.000 0.764 69 A CB 1.010 20.037 19.000 0.045 0.000 1.174 69 A HN 0.566 nan 8.150 nan 0.000 0.467 70 R N 2.263 122.772 120.500 0.015 0.000 2.078 70 R HA -0.113 4.227 4.340 0.000 0.000 0.224 70 R C 1.889 178.186 176.300 -0.005 0.000 1.149 70 R CA 2.120 58.223 56.100 0.006 0.000 0.916 70 R CB -0.254 30.048 30.300 0.004 0.000 0.821 70 R HN 0.794 nan 8.270 nan 0.000 0.434 71 K N -0.021 120.369 120.400 -0.017 0.000 2.057 71 K HA -0.117 4.203 4.320 0.000 0.000 0.206 71 K C 1.056 177.635 176.600 -0.035 0.000 1.050 71 K CA 1.866 58.134 56.287 -0.031 0.000 0.935 71 K CB -0.120 32.350 32.500 -0.050 0.000 0.715 71 K HN 0.324 nan 8.250 nan 0.000 0.439 72 S N -1.716 113.961 115.700 -0.039 0.000 2.981 72 S HA -0.118 4.352 4.470 0.000 0.000 0.274 72 S C 0.323 174.888 174.600 -0.058 0.000 1.297 72 S CA 1.157 59.334 58.200 -0.037 0.000 1.266 72 S CB -1.494 61.701 63.200 -0.009 0.000 1.542 72 S HN 0.211 nan 8.310 nan 0.000 0.674 73 V N 1.561 121.428 119.914 -0.079 0.000 3.043 73 V HA 0.648 4.768 4.120 0.000 0.000 0.357 73 V C 1.083 177.078 176.094 -0.165 0.000 1.372 73 V CA -0.021 62.221 62.300 -0.096 0.000 1.214 73 V CB -0.352 31.424 31.823 -0.078 0.000 1.224 73 V HN 0.835 nan 8.190 nan 0.000 0.507 74 A N 1.012 123.708 122.820 -0.207 0.000 2.609 74 A HA 0.328 4.648 4.320 0.000 0.000 0.232 74 A C 1.858 179.120 177.584 -0.537 0.000 1.041 74 A CA 0.924 52.713 52.037 -0.413 0.000 0.753 74 A CB 0.048 18.867 19.000 -0.301 0.000 0.966 74 A HN 0.631 nan 8.150 nan 0.000 0.510 75 G N 1.356 109.676 108.800 -0.800 0.000 2.469 75 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 75 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 75 G C 1.061 175.711 174.900 -0.417 0.000 1.150 75 G CA 1.585 46.352 45.100 -0.555 0.000 0.763 75 G HN 0.727 nan 8.290 nan 0.000 0.561 76 F N 0.575 120.492 119.950 -0.054 0.000 2.031 76 F HA 0.277 4.804 4.527 0.000 0.000 0.295 76 F C 1.904 177.674 175.800 -0.051 0.000 1.133 76 F CA 1.539 59.510 58.000 -0.048 0.000 1.188 76 F CB -0.646 38.317 39.000 -0.062 0.000 0.974 76 F HN 0.229 nan 8.300 nan 0.000 0.473 77 K N -2.233 118.211 120.400 0.074 0.000 2.650 77 K HA 0.340 4.660 4.320 0.000 0.000 0.308 77 K C -1.320 175.238 176.600 -0.070 0.000 2.561 77 K CA -0.180 56.112 56.287 0.008 0.000 1.337 77 K CB -0.518 32.025 32.500 0.072 0.000 3.236 77 K HN -0.089 nan 8.250 nan 0.000 0.678 78 I N 1.406 121.890 120.570 -0.143 0.000 8.975 78 I HA -0.231 3.939 4.170 0.000 0.000 0.126 78 I C -0.321 175.747 176.117 -0.081 0.000 1.857 78 I CA 0.988 62.056 61.300 -0.387 0.000 2.051 78 I CB -0.476 37.189 38.000 -0.559 0.000 3.917 78 I HN 0.536 nan 8.210 nan 0.000 0.173 79 R N 3.601 124.147 120.500 0.076 0.000 2.730 79 R HA 0.634 4.974 4.340 0.000 0.000 0.228 79 R C 0.891 177.236 176.300 0.075 0.000 1.312 79 R CA -0.682 55.470 56.100 0.086 0.000 1.093 79 R CB -0.007 30.369 30.300 0.127 0.000 1.583 79 R HN 0.607 nan 8.270 nan 0.000 0.535 80 Q N 0.234 120.070 119.800 0.060 0.000 2.061 80 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 80 Q C 1.441 177.485 176.000 0.072 0.000 0.984 80 Q CA 2.415 58.247 55.803 0.048 0.000 0.846 80 Q CB -0.726 28.032 28.738 0.033 0.000 0.902 80 Q HN 0.740 nan 8.270 nan 0.000 0.421 81 G N -1.121 107.733 108.800 0.091 0.000 2.622 81 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 81 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 81 G C -0.645 174.361 174.900 0.177 0.000 1.458 81 G CA 0.286 45.443 45.100 0.096 0.000 0.919 81 G HN 0.498 nan 8.290 nan 0.000 0.508 82 Y N 1.372 121.681 120.300 0.014 0.000 2.852 82 Y HA -0.130 4.420 4.550 0.000 0.000 0.158 82 Y C -2.154 173.756 175.900 0.016 0.000 1.687 82 Y CA -0.617 57.494 58.100 0.018 0.000 1.064 82 Y CB -1.292 37.186 38.460 0.031 0.000 1.658 82 Y HN 0.134 nan 8.280 nan 0.000 0.321 83 P HA 0.134 nan 4.420 nan 0.000 0.264 83 P C 0.544 177.948 177.300 0.174 0.000 1.193 83 P CA 0.715 63.873 63.100 0.097 0.000 0.763 83 P CB 0.455 32.157 31.700 0.004 0.000 0.810 84 I N 1.289 121.949 120.570 0.151 0.000 4.240 84 I HA 0.385 4.555 4.170 0.000 0.000 0.331 84 I C 1.019 177.178 176.117 0.070 0.000 1.381 84 I CA 0.012 61.398 61.300 0.143 0.000 1.136 84 I CB 0.540 38.619 38.000 0.133 0.000 1.137 84 I HN 0.497 nan 8.210 nan 0.000 0.411 85 G N 1.322 110.150 108.800 0.047 0.000 2.336 85 G HA2 0.356 4.316 3.960 0.000 0.000 0.286 85 G HA3 0.356 4.316 3.960 0.000 0.000 0.286 85 G C -1.639 173.268 174.900 0.011 0.000 1.269 85 G CA -0.006 45.108 45.100 0.024 0.000 0.873 85 G HN 0.108 nan 8.290 nan 0.000 0.494 86 C N -0.247 119.054 119.300 0.002 0.000 3.277 86 C HA 0.573 5.033 4.460 0.000 0.000 0.352 86 C C 1.067 176.046 174.990 -0.019 0.000 0.998 86 C CA -0.478 58.535 59.018 -0.009 0.000 1.303 86 C CB -0.096 27.636 27.740 -0.014 0.000 1.698 86 C HN 1.295 nan 8.230 nan 0.000 0.574 87 K N 1.793 122.181 120.400 -0.020 0.000 1.975 87 K HA -0.024 4.296 4.320 0.000 0.000 0.230 87 K C 0.563 177.131 176.600 -0.055 0.000 1.044 87 K CA 1.921 58.189 56.287 -0.030 0.000 1.022 87 K CB -0.666 31.817 32.500 -0.028 0.000 0.739 87 K HN 1.335 nan 8.250 nan 0.000 0.446 88 V N 1.820 121.697 119.914 -0.062 0.000 5.357 88 V HA -0.207 3.913 4.120 0.000 0.000 0.346 88 V C 0.400 176.420 176.094 -0.124 0.000 0.613 88 V CA 0.533 62.780 62.300 -0.088 0.000 1.319 88 V CB -2.915 28.851 31.823 -0.096 0.000 1.571 88 V HN 0.846 nan 8.190 nan 0.000 0.485 89 T N 1.692 116.181 114.554 -0.109 0.000 2.619 89 T HA 0.536 4.886 4.350 0.000 0.000 0.330 89 T C 0.076 174.672 174.700 -0.173 0.000 1.037 89 T CA -0.449 61.572 62.100 -0.130 0.000 1.005 89 T CB 1.180 69.987 68.868 -0.101 0.000 1.084 89 T HN 0.425 nan 8.240 nan 0.000 0.521 90 L N 0.799 121.909 121.223 -0.188 0.000 2.322 90 L HA 0.563 4.903 4.340 0.000 0.000 0.269 90 L C 0.074 176.846 176.870 -0.162 0.000 1.012 90 L CA -0.855 53.863 54.840 -0.204 0.000 0.815 90 L CB 1.950 43.861 42.059 -0.247 0.000 1.295 90 L HN 0.817 nan 8.230 nan 0.000 0.438 91 R N 1.139 121.561 120.500 -0.130 0.000 2.437 91 R HA 0.409 4.749 4.340 0.000 0.000 0.310 91 R C 0.770 177.017 176.300 -0.088 0.000 0.955 91 R CA -0.158 55.880 56.100 -0.103 0.000 0.851 91 R CB 0.529 30.791 30.300 -0.063 0.000 1.161 91 R HN 0.799 nan 8.270 nan 0.000 0.446 92 G N 3.105 111.832 108.800 -0.122 0.000 3.761 92 G HA2 -0.443 3.517 3.960 0.000 0.000 0.287 92 G HA3 -0.443 3.517 3.960 0.000 0.000 0.287 92 G C 1.073 176.040 174.900 0.112 0.000 1.028 92 G CA 1.287 46.352 45.100 -0.059 0.000 0.969 92 G HN 0.662 nan 8.290 nan 0.000 1.348 93 E N -0.021 120.258 120.200 0.132 0.000 2.026 93 E HA -0.211 4.139 4.350 0.000 0.000 0.206 93 E C 2.628 179.318 176.600 0.151 0.000 1.028 93 E CA 1.700 58.196 56.400 0.161 0.000 0.845 93 E CB -0.414 29.346 29.700 0.101 0.000 0.772 93 E HN 0.423 nan 8.360 nan 0.000 0.462 94 R N 0.443 120.992 120.500 0.082 0.000 2.105 94 R HA -0.105 4.235 4.340 0.000 0.000 0.239 94 R C 2.427 178.793 176.300 0.110 0.000 1.135 94 R CA 1.511 57.656 56.100 0.075 0.000 0.967 94 R CB -0.421 29.887 30.300 0.012 0.000 0.861 94 R HN 0.236 nan 8.270 nan 0.000 0.442 95 M N -1.103 118.515 119.600 0.030 0.000 2.115 95 M HA -0.277 4.203 4.480 0.000 0.000 0.258 95 M C 1.475 177.820 176.300 0.074 0.000 1.071 95 M CA 1.907 57.186 55.300 -0.036 0.000 1.100 95 M CB -0.458 31.968 32.600 -0.290 0.000 1.292 95 M HN 0.324 nan 8.290 nan 0.000 0.415 96 W N 0.662 121.981 121.300 0.032 0.000 2.402 96 W HA -0.152 4.508 4.660 0.000 0.000 0.286 96 W C 2.307 178.901 176.519 0.125 0.000 1.221 96 W CA 1.265 58.645 57.345 0.058 0.000 1.257 96 W CB -0.824 28.639 29.460 0.006 0.000 1.120 96 W HN 0.474 nan 8.180 nan 0.000 0.551 97 E N -0.074 120.318 120.200 0.319 0.000 2.204 97 E HA -0.216 4.134 4.350 0.000 0.000 0.194 97 E C 1.973 178.682 176.600 0.182 0.000 0.989 97 E CA 0.936 57.459 56.400 0.206 0.000 0.824 97 E CB -0.543 29.251 29.700 0.156 0.000 0.756 97 E HN 0.218 nan 8.360 nan 0.000 0.477 98 F N 0.028 120.022 119.950 0.074 0.000 2.270 98 F HA -0.036 4.491 4.527 0.000 0.000 0.295 98 F C 1.790 177.635 175.800 0.075 0.000 1.087 98 F CA 0.517 58.536 58.000 0.032 0.000 1.365 98 F CB -0.410 38.595 39.000 0.007 0.000 1.056 98 F HN -0.043 nan 8.300 nan 0.000 0.506 99 F N 1.317 121.209 119.950 -0.097 0.000 2.494 99 F HA -0.057 4.470 4.527 0.000 0.000 0.298 99 F C 1.860 177.525 175.800 -0.224 0.000 1.106 99 F CA 1.131 59.010 58.000 -0.202 0.000 1.452 99 F CB -0.359 38.589 39.000 -0.086 0.000 1.085 99 F HN 0.015 nan 8.300 nan 0.000 0.569 100 E N -0.207 119.929 120.200 -0.106 0.000 2.035 100 E HA 0.029 4.379 4.350 0.000 0.000 0.191 100 E C 2.337 178.791 176.600 -0.243 0.000 0.966 100 E CA 0.720 57.031 56.400 -0.148 0.000 0.823 100 E CB -0.334 29.352 29.700 -0.025 0.000 0.791 100 E HN 0.089 nan 8.360 nan 0.000 0.459 101 R N -0.020 120.345 120.500 -0.225 0.000 2.154 101 R HA -0.121 4.219 4.340 0.000 0.000 0.248 101 R C 0.623 176.730 176.300 -0.322 0.000 1.155 101 R CA 0.578 56.537 56.100 -0.234 0.000 0.979 101 R CB -0.296 29.870 30.300 -0.224 0.000 0.869 101 R HN 0.148 nan 8.270 nan 0.000 0.452 102 L N 0.452 121.354 121.223 -0.535 0.000 2.357 102 L HA 0.094 4.434 4.340 0.000 0.000 0.273 102 L C 1.075 177.581 176.870 -0.606 0.000 1.080 102 L CA 0.398 54.883 54.840 -0.591 0.000 0.803 102 L CB 1.285 42.822 42.059 -0.870 0.000 1.174 102 L HN 0.370 nan 8.230 nan 0.000 0.443 103 I N 1.579 121.787 120.570 -0.603 0.000 4.090 103 I HA -0.422 3.748 4.170 0.000 0.000 0.116 103 I C 1.003 176.858 176.117 -0.436 0.000 0.427 103 I CA 1.568 62.481 61.300 -0.646 0.000 1.235 103 I CB -0.625 36.868 38.000 -0.844 0.000 1.093 103 I HN 0.846 nan 8.210 nan 0.000 0.186 104 T N -0.253 114.089 114.554 -0.354 0.000 3.018 104 T HA 0.395 4.745 4.350 0.000 0.000 0.246 104 T C 1.276 175.870 174.700 -0.178 0.000 1.026 104 T CA 1.170 63.132 62.100 -0.231 0.000 1.081 104 T CB 0.457 69.214 68.868 -0.186 0.000 0.970 104 T HN 0.453 nan 8.240 nan 0.000 0.475 105 I N -0.160 120.302 120.570 -0.180 0.000 4.557 105 I HA 0.428 4.598 4.170 0.000 0.000 0.333 105 I C 1.839 177.918 176.117 -0.062 0.000 1.332 105 I CA -0.083 61.157 61.300 -0.099 0.000 1.240 105 I CB 0.285 38.251 38.000 -0.058 0.000 1.312 105 I HN 0.102 nan 8.210 nan 0.000 0.457 106 A N 1.318 124.052 122.820 -0.142 0.000 2.070 106 A HA 0.085 4.405 4.320 0.000 0.000 0.221 106 A C 2.100 179.523 177.584 -0.268 0.000 1.603 106 A CA 0.853 52.824 52.037 -0.109 0.000 0.639 106 A CB -0.819 18.084 19.000 -0.161 0.000 1.235 106 A HN -0.012 nan 8.150 nan 0.000 0.518 107 V N 1.238 120.895 119.914 -0.428 0.000 2.380 107 V HA -0.187 3.933 4.120 0.000 0.000 0.251 107 V C -0.391 175.366 176.094 -0.562 0.000 1.063 107 V CA 2.699 64.610 62.300 -0.647 0.000 1.055 107 V CB -1.702 29.572 31.823 -0.915 0.000 0.657 107 V HN 0.408 nan 8.190 nan 0.000 0.455 108 P HA -0.124 nan 4.420 nan 0.000 0.217 108 P C 1.269 178.485 177.300 -0.140 0.000 1.150 108 P CA 0.958 63.925 63.100 -0.223 0.000 0.832 108 P CB -0.094 31.504 31.700 -0.170 0.000 0.787 109 R N 1.073 121.495 120.500 -0.130 0.000 4.902 109 R HA 0.078 4.418 4.340 0.000 0.000 0.201 109 R C 0.766 177.009 176.300 -0.094 0.000 2.020 109 R CA -0.426 55.633 56.100 -0.069 0.000 1.674 109 R CB -1.821 28.471 30.300 -0.012 0.000 1.349 109 R HN 0.342 nan 8.270 nan 0.000 0.813 110 I N -1.231 119.289 120.570 -0.083 0.000 3.584 110 I HA -0.111 4.059 4.170 0.000 0.000 0.260 110 I C 0.397 176.506 176.117 -0.012 0.000 1.324 110 I CA 0.278 61.559 61.300 -0.032 0.000 1.251 110 I CB 0.627 38.681 38.000 0.089 0.000 1.388 110 I HN 0.049 nan 8.210 nan 0.000 0.665 111 R N -0.376 120.136 120.500 0.021 0.000 2.568 111 R HA 0.284 4.624 4.340 0.000 0.000 0.254 111 R C -0.158 176.159 176.300 0.027 0.000 0.925 111 R CA 0.483 56.587 56.100 0.008 0.000 1.025 111 R CB 0.202 30.497 30.300 -0.008 0.000 1.428 111 R HN 0.871 nan 8.270 nan 0.000 0.573 112 D N -1.491 118.946 120.400 0.061 0.000 4.105 112 D HA -0.067 4.573 4.640 0.000 0.000 0.275 112 D C -1.034 175.307 176.300 0.069 0.000 0.570 112 D CA -0.359 53.670 54.000 0.048 0.000 0.729 112 D CB -0.425 40.386 40.800 0.018 0.000 1.675 112 D HN 0.008 nan 8.370 nan 0.000 0.154 113 F N 1.995 121.922 119.950 -0.038 0.000 2.579 113 F HA 0.179 4.706 4.527 0.000 0.000 0.397 113 F C 0.649 176.433 175.800 -0.026 0.000 1.027 113 F CA 0.839 58.815 58.000 -0.039 0.000 1.217 113 F CB 0.564 39.529 39.000 -0.059 0.000 0.986 113 F HN -0.091 nan 8.300 nan 0.000 0.551 114 R N 3.967 124.038 120.500 -0.715 0.000 2.711 114 R HA 0.440 4.780 4.340 0.000 0.000 0.350 114 R C -0.747 175.137 176.300 -0.694 0.000 1.146 114 R CA 0.133 55.903 56.100 -0.549 0.000 1.190 114 R CB 0.589 30.743 30.300 -0.243 0.000 1.312 114 R HN 1.045 nan 8.270 nan 0.000 0.635 115 G N 0.697 108.650 108.800 -1.412 0.000 2.931 115 G HA2 0.001 3.961 3.960 0.000 0.000 0.675 115 G HA3 0.001 3.961 3.960 0.000 0.000 0.675 115 G C -2.146 172.454 174.900 -0.499 0.000 1.339 115 G CA -0.840 43.826 45.100 -0.722 0.000 0.866 115 G HN 0.162 nan 8.290 nan 0.000 0.616 116 L N 2.224 123.521 121.223 0.123 0.000 2.309 116 L HA 0.844 5.184 4.340 0.000 0.000 0.282 116 L C 1.036 178.091 176.870 0.308 0.000 1.036 116 L CA -0.122 54.937 54.840 0.365 0.000 0.806 116 L CB 1.729 44.043 42.059 0.425 0.000 1.220 116 L HN 1.051 nan 8.230 nan 0.000 0.429 117 S N 3.046 118.889 115.700 0.239 0.000 2.559 117 S HA 0.337 4.807 4.470 0.000 0.000 0.282 117 S C 0.858 175.692 174.600 0.390 0.000 1.336 117 S CA 0.340 58.670 58.200 0.216 0.000 1.037 117 S CB 0.631 63.898 63.200 0.112 0.000 0.853 117 S HN 0.896 nan 8.310 nan 0.000 0.523 118 A N 3.345 126.330 122.820 0.276 0.000 2.538 118 A HA 0.405 4.725 4.320 0.000 0.000 0.269 118 A C 0.829 178.421 177.584 0.014 0.000 1.231 118 A CA -0.325 51.898 52.037 0.309 0.000 0.948 118 A CB 0.076 19.143 19.000 0.111 0.000 1.110 118 A HN 0.718 nan 8.150 nan 0.000 0.529 119 K N -0.386 119.814 120.400 -0.334 0.000 2.399 119 K HA 0.254 4.574 4.320 0.000 0.000 0.204 119 K C 1.065 176.885 176.600 -1.301 0.000 1.023 119 K CA 0.245 55.718 56.287 -1.357 0.000 1.127 119 K CB 0.410 32.508 32.500 -0.670 0.000 0.856 119 K HN 0.140 nan 8.250 nan 0.000 0.514 120 S N 1.012 116.415 115.700 -0.495 0.000 2.660 120 S HA 0.061 4.531 4.470 0.000 0.000 0.228 120 S C 0.396 174.755 174.600 -0.401 0.000 0.966 120 S CA -0.149 57.922 58.200 -0.214 0.000 0.940 120 S CB -0.499 62.797 63.200 0.161 0.000 0.773 120 S HN 0.370 nan 8.310 nan 0.000 0.535 121 F N 0.310 119.851 119.950 -0.682 0.000 2.228 121 F HA 0.461 4.988 4.527 0.000 0.000 0.280 121 F C 0.889 176.423 175.800 -0.444 0.000 1.235 121 F CA -0.692 56.611 58.000 -1.161 0.000 1.235 121 F CB 0.175 38.579 39.000 -0.993 0.000 1.506 121 F HN -0.013 nan 8.300 nan 0.000 0.502 122 D N -1.783 118.650 120.400 0.055 0.000 3.798 122 D HA 0.305 4.945 4.640 0.000 0.000 0.296 122 D C 0.941 177.206 176.300 -0.059 0.000 1.489 122 D CA 0.056 54.081 54.000 0.041 0.000 0.988 122 D CB 0.253 41.061 40.800 0.013 0.000 1.360 122 D HN 0.575 nan 8.370 nan 0.000 0.641 123 G N -0.383 108.393 108.800 -0.040 0.000 2.662 123 G HA2 -0.060 3.900 3.960 0.000 0.000 0.207 123 G HA3 -0.060 3.900 3.960 0.000 0.000 0.207 123 G C 1.328 176.201 174.900 -0.045 0.000 1.154 123 G CA 0.326 45.389 45.100 -0.060 0.000 0.837 123 G HN 0.117 nan 8.290 nan 0.000 0.580 124 R N 0.260 120.748 120.500 -0.019 0.000 2.236 124 R HA 0.239 4.579 4.340 0.000 0.000 0.208 124 R C 1.025 177.329 176.300 0.006 0.000 1.036 124 R CA 0.614 56.709 56.100 -0.008 0.000 1.001 124 R CB -0.161 30.138 30.300 -0.002 0.000 0.896 124 R HN 0.522 nan 8.270 nan 0.000 0.464 125 G N 0.589 109.398 108.800 0.015 0.000 2.919 125 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 125 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 125 G C -1.403 173.580 174.900 0.138 0.000 1.117 125 G CA -0.365 44.780 45.100 0.075 0.000 1.033 125 G HN 0.371 nan 8.290 nan 0.000 0.532 126 N N -0.133 118.634 118.700 0.112 0.000 2.454 126 N HA 0.566 5.306 4.740 0.000 0.000 0.291 126 N C -1.011 174.592 175.510 0.155 0.000 1.079 126 N CA -0.754 52.398 53.050 0.171 0.000 0.893 126 N CB 1.219 39.757 38.487 0.086 0.000 1.512 126 N HN 0.213 nan 8.380 nan 0.000 0.497 127 Y N 0.643 121.000 120.300 0.096 0.000 2.308 127 Y HA 0.556 5.106 4.550 0.000 0.000 0.329 127 Y C 0.356 176.313 175.900 0.096 0.000 1.111 127 Y CA -0.872 57.292 58.100 0.107 0.000 1.179 127 Y CB 1.448 39.959 38.460 0.086 0.000 1.201 127 Y HN 0.545 nan 8.280 nan 0.000 0.483 128 S N 2.866 118.686 115.700 0.199 0.000 2.511 128 S HA 0.591 5.061 4.470 0.000 0.000 0.233 128 S C -0.958 173.716 174.600 0.125 0.000 1.104 128 S CA -1.035 57.256 58.200 0.151 0.000 1.129 128 S CB -0.124 63.134 63.200 0.096 0.000 1.159 128 S HN 0.551 nan 8.310 nan 0.000 0.451 129 M N 1.216 120.907 119.600 0.151 0.000 2.537 129 M HA 0.903 5.383 4.480 0.000 0.000 0.324 129 M C 0.145 176.494 176.300 0.082 0.000 1.187 129 M CA -0.574 54.794 55.300 0.113 0.000 0.993 129 M CB 0.607 33.290 32.600 0.139 0.000 1.666 129 M HN 0.486 nan 8.290 nan 0.000 0.461 130 G N 0.687 109.520 108.800 0.055 0.000 2.332 130 G HA2 0.505 4.465 3.960 0.000 0.000 0.310 130 G HA3 0.505 4.465 3.960 0.000 0.000 0.310 130 G C 0.620 175.531 174.900 0.018 0.000 1.123 130 G CA -0.672 44.449 45.100 0.036 0.000 0.873 130 G HN 1.195 nan 8.290 nan 0.000 0.460 131 V N 0.840 120.754 119.914 -0.001 0.000 3.078 131 V HA -0.050 4.070 4.120 0.000 0.000 0.265 131 V C 1.987 178.056 176.094 -0.041 0.000 1.122 131 V CA 1.156 63.431 62.300 -0.041 0.000 1.141 131 V CB -0.729 31.043 31.823 -0.085 0.000 0.735 131 V HN 0.858 nan 8.190 nan 0.000 0.498 132 R N -0.145 120.343 120.500 -0.020 0.000 4.115 132 R HA -0.228 4.112 4.340 0.000 0.000 0.417 132 R C 0.565 176.845 176.300 -0.033 0.000 0.756 132 R CA 2.104 58.193 56.100 -0.018 0.000 1.709 132 R CB -1.489 28.805 30.300 -0.010 0.000 2.307 132 R HN 0.892 nan 8.270 nan 0.000 0.451 133 E N 0.838 121.003 120.200 -0.059 0.000 2.830 133 E HA 0.005 4.355 4.350 0.000 0.000 0.333 133 E C -1.183 175.334 176.600 -0.139 0.000 0.974 133 E CA -0.158 56.197 56.400 -0.075 0.000 0.819 133 E CB 1.027 30.692 29.700 -0.059 0.000 1.293 133 E HN 0.169 nan 8.360 nan 0.000 0.419 134 Q N 5.847 125.559 119.800 -0.148 0.000 2.275 134 Q HA -0.015 4.325 4.340 0.000 0.000 0.293 134 Q C 1.187 176.977 176.000 -0.351 0.000 1.129 134 Q CA 0.238 55.876 55.803 -0.276 0.000 0.971 134 Q CB -0.070 28.594 28.738 -0.124 0.000 1.098 134 Q HN 0.653 nan 8.270 nan 0.000 0.386 135 I N 2.893 123.120 120.570 -0.573 0.000 3.384 135 I HA -0.225 3.945 4.170 0.000 0.000 0.310 135 I C 0.429 176.402 176.117 -0.240 0.000 1.279 135 I CA 0.003 61.061 61.300 -0.404 0.000 1.283 135 I CB -0.546 37.187 38.000 -0.444 0.000 1.011 135 I HN 0.653 nan 8.210 nan 0.000 0.566 136 I N -0.615 119.852 120.570 -0.172 0.000 5.021 136 I HA -0.352 3.818 4.170 0.000 0.000 0.223 136 I C 1.065 177.352 176.117 0.282 0.000 1.649 136 I CA 0.769 62.109 61.300 0.067 0.000 1.443 136 I CB -3.270 34.783 38.000 0.088 0.000 2.787 136 I HN 0.644 nan 8.210 nan 0.000 0.314 137 F N 1.966 121.938 119.950 0.038 0.000 2.682 137 F HA 0.161 4.688 4.527 0.000 0.000 0.328 137 F C -1.176 174.585 175.800 -0.064 0.000 1.207 137 F CA -1.658 56.385 58.000 0.071 0.000 1.379 137 F CB -1.183 37.822 39.000 0.010 0.000 1.100 137 F HN -0.116 nan 8.300 nan 0.000 0.621 138 P HA -0.197 nan 4.420 nan 0.000 0.071 138 P C -0.575 176.435 177.300 -0.483 0.000 0.576 138 P CA 1.154 64.080 63.100 -0.289 0.000 1.101 138 P CB -0.180 31.459 31.700 -0.101 0.000 1.695 139 E N 1.284 121.054 120.200 -0.717 0.000 2.355 139 E HA 0.348 4.698 4.350 0.000 0.000 0.261 139 E C 0.303 176.652 176.600 -0.419 0.000 0.943 139 E CA -1.403 54.765 56.400 -0.386 0.000 0.806 139 E CB 1.401 31.004 29.700 -0.162 0.000 1.286 139 E HN 0.059 nan 8.360 nan 0.000 0.424 140 I N 2.600 123.048 120.570 -0.204 0.000 2.792 140 I HA -0.103 4.067 4.170 0.000 0.000 0.284 140 I C -0.209 175.852 176.117 -0.093 0.000 1.166 140 I CA 0.585 61.810 61.300 -0.125 0.000 1.375 140 I CB -0.377 37.584 38.000 -0.065 0.000 1.421 140 I HN 0.326 nan 8.210 nan 0.000 0.544 141 D N 5.096 125.471 120.400 -0.040 0.000 3.205 141 D HA -0.242 4.398 4.640 0.000 0.000 0.227 141 D C 0.789 177.165 176.300 0.125 0.000 1.171 141 D CA 0.640 54.698 54.000 0.096 0.000 0.929 141 D CB -0.550 40.289 40.800 0.065 0.000 0.900 141 D HN 0.557 nan 8.370 nan 0.000 0.404 142 Y N 0.672 120.988 120.300 0.026 0.000 2.185 142 Y HA -0.369 4.181 4.550 0.000 0.000 0.268 142 Y C 2.327 178.242 175.900 0.025 0.000 1.281 142 Y CA 2.241 60.362 58.100 0.036 0.000 1.101 142 Y CB -0.578 37.903 38.460 0.035 0.000 0.914 142 Y HN 0.457 nan 8.280 nan 0.000 0.517 143 D N 0.129 120.649 120.400 0.201 0.000 2.197 143 D HA -0.074 4.566 4.640 0.000 0.000 0.212 143 D C 0.502 176.843 176.300 0.069 0.000 0.963 143 D CA 0.671 54.735 54.000 0.106 0.000 0.864 143 D CB -0.530 40.317 40.800 0.078 0.000 1.009 143 D HN 0.325 nan 8.370 nan 0.000 0.479 144 K N 1.962 122.402 120.400 0.067 0.000 3.000 144 K HA 0.207 4.527 4.320 0.000 0.000 0.265 144 K C 0.371 176.987 176.600 0.026 0.000 1.260 144 K CA -0.286 56.025 56.287 0.040 0.000 1.209 144 K CB 0.295 32.818 32.500 0.037 0.000 1.484 144 K HN 0.190 nan 8.250 nan 0.000 0.283 145 V N -3.311 116.618 119.914 0.025 0.000 3.302 145 V HA 0.416 4.536 4.120 0.000 0.000 0.304 145 V C -0.063 176.035 176.094 0.007 0.000 1.209 145 V CA -1.189 61.117 62.300 0.010 0.000 1.032 145 V CB 1.377 33.207 31.823 0.012 0.000 1.219 145 V HN 0.105 nan 8.190 nan 0.000 0.469 146 D N 0.557 120.959 120.400 0.002 0.000 2.264 146 D HA 0.202 4.842 4.640 0.000 0.000 0.249 146 D C 0.262 176.562 176.300 0.001 0.000 1.070 146 D CA -0.552 53.448 54.000 -0.000 0.000 0.912 146 D CB 1.064 41.862 40.800 -0.003 0.000 1.193 146 D HN 0.739 nan 8.370 nan 0.000 0.427 147 R N 3.487 123.987 120.500 -0.001 0.000 2.526 147 R HA 0.031 4.371 4.340 0.000 0.000 0.319 147 R C 0.666 176.964 176.300 -0.004 0.000 0.888 147 R CA 0.515 56.614 56.100 -0.002 0.000 1.127 147 R CB -1.069 29.228 30.300 -0.004 0.000 0.888 147 R HN 0.491 nan 8.270 nan 0.000 0.410 148 V N 2.930 122.841 119.914 -0.005 0.000 1.417 148 V HA -0.373 3.747 4.120 0.000 0.000 0.104 148 V C 0.418 176.506 176.094 -0.010 0.000 1.796 148 V CA 1.418 63.712 62.300 -0.010 0.000 2.527 148 V CB -0.455 31.360 31.823 -0.013 0.000 0.909 148 V HN 1.017 nan 8.190 nan 0.000 0.284 149 R N 0.294 120.784 120.500 -0.016 0.000 5.573 149 R HA 0.444 4.784 4.340 0.000 0.000 0.078 149 R C 0.791 177.080 176.300 -0.018 0.000 0.621 149 R CA 1.419 57.512 56.100 -0.012 0.000 1.040 149 R CB -0.888 29.408 30.300 -0.007 0.000 0.990 149 R HN 3.079 nan 8.270 nan 0.000 0.390 150 G N 1.743 110.525 108.800 -0.031 0.000 2.750 150 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 150 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 150 G C -0.551 174.341 174.900 -0.012 0.000 1.395 150 G CA 0.104 45.185 45.100 -0.032 0.000 0.918 150 G HN 0.888 nan 8.290 nan 0.000 0.594 151 L N -2.428 118.790 121.223 -0.007 0.000 3.133 151 L HA 0.947 5.287 4.340 0.000 0.000 0.289 151 L C -1.227 175.655 176.870 0.020 0.000 1.012 151 L CA -1.230 53.617 54.840 0.011 0.000 1.001 151 L CB 0.906 42.981 42.059 0.027 0.000 1.580 151 L HN 0.509 nan 8.230 nan 0.000 0.373 152 D N 0.236 120.654 120.400 0.030 0.000 2.350 152 D HA 0.828 5.468 4.640 0.000 0.000 0.238 152 D C -0.966 175.370 176.300 0.060 0.000 0.989 152 D CA 0.134 54.159 54.000 0.042 0.000 0.921 152 D CB 2.566 43.386 40.800 0.034 0.000 1.297 152 D HN 0.643 nan 8.370 nan 0.000 0.490 153 I N 0.593 121.212 120.570 0.082 0.000 2.548 153 I HA 0.206 4.376 4.170 0.000 0.000 0.287 153 I C -0.732 175.456 176.117 0.120 0.000 1.103 153 I CA -0.446 60.922 61.300 0.113 0.000 1.049 153 I CB 2.328 40.439 38.000 0.185 0.000 1.232 153 I HN 0.008 nan 8.210 nan 0.000 0.429 154 T N 6.004 120.613 114.554 0.092 0.000 2.807 154 T HA 0.434 4.784 4.350 0.000 0.000 0.279 154 T C 0.641 175.390 174.700 0.082 0.000 0.993 154 T CA -0.238 61.916 62.100 0.091 0.000 0.970 154 T CB 2.271 71.171 68.868 0.053 0.000 0.950 154 T HN 0.278 nan 8.240 nan 0.000 0.441 155 I N 1.781 122.417 120.570 0.109 0.000 2.512 155 I HA 0.064 4.234 4.170 0.000 0.000 0.247 155 I C 0.871 176.987 176.117 -0.002 0.000 1.094 155 I CA 0.858 62.191 61.300 0.056 0.000 1.427 155 I CB -0.318 37.739 38.000 0.095 0.000 1.149 155 I HN 0.853 nan 8.210 nan 0.000 0.438 156 T N 1.322 115.903 114.554 0.044 0.000 2.553 156 T HA -0.171 4.179 4.350 0.000 0.000 0.502 156 T C 0.142 174.830 174.700 -0.020 0.000 0.809 156 T CA 0.744 62.856 62.100 0.020 0.000 2.657 156 T CB -1.634 67.230 68.868 -0.006 0.000 1.692 156 T HN 0.495 nan 8.240 nan 0.000 0.515 157 T N 1.141 115.700 114.554 0.009 0.000 2.927 157 T HA 0.595 4.945 4.350 0.000 0.000 0.281 157 T C 1.600 176.290 174.700 -0.017 0.000 0.998 157 T CA 0.019 62.102 62.100 -0.027 0.000 1.019 157 T CB 1.235 70.101 68.868 -0.004 0.000 1.061 157 T HN 0.829 nan 8.240 nan 0.000 0.518 158 T N 1.066 115.599 114.554 -0.035 0.000 3.496 158 T HA 0.415 4.765 4.350 0.000 0.000 0.253 158 T C 0.633 175.314 174.700 -0.033 0.000 1.134 158 T CA -0.147 61.935 62.100 -0.031 0.000 0.993 158 T CB -0.876 67.973 68.868 -0.031 0.000 1.018 158 T HN 0.743 nan 8.240 nan 0.000 0.571 159 A N 1.682 124.494 122.820 -0.014 0.000 2.351 159 A HA 0.521 4.841 4.320 0.000 0.000 0.257 159 A C 1.207 178.780 177.584 -0.017 0.000 1.087 159 A CA -0.699 51.325 52.037 -0.021 0.000 0.798 159 A CB 0.566 19.581 19.000 0.025 0.000 1.033 159 A HN 0.675 nan 8.150 nan 0.000 0.488 160 K N -0.028 120.351 120.400 -0.034 0.000 2.374 160 K HA 0.198 4.518 4.320 0.000 0.000 0.196 160 K C 0.067 176.662 176.600 -0.007 0.000 1.023 160 K CA 0.697 56.971 56.287 -0.021 0.000 1.103 160 K CB 0.156 32.639 32.500 -0.028 0.000 0.848 160 K HN 0.650 nan 8.250 nan 0.000 0.528 161 S N 0.633 116.335 115.700 0.003 0.000 2.543 161 S HA 0.088 4.558 4.470 0.000 0.000 0.273 161 S C 0.166 174.797 174.600 0.052 0.000 1.152 161 S CA -0.717 57.492 58.200 0.014 0.000 0.910 161 S CB 1.479 64.696 63.200 0.029 0.000 1.105 161 S HN 0.238 nan 8.310 nan 0.000 0.465 162 D N 2.237 122.644 120.400 0.012 0.000 2.203 162 D HA -0.285 4.355 4.640 0.000 0.000 0.199 162 D C 1.294 177.713 176.300 0.197 0.000 0.997 162 D CA 1.565 55.605 54.000 0.067 0.000 0.863 162 D CB -0.295 40.361 40.800 -0.241 0.000 0.928 162 D HN 0.810 nan 8.370 nan 0.000 0.458 163 E N 1.485 121.755 120.200 0.117 0.000 2.038 163 E HA -0.246 4.104 4.350 0.000 0.000 0.195 163 E C 1.868 178.659 176.600 0.318 0.000 1.000 163 E CA 1.170 57.691 56.400 0.201 0.000 0.803 163 E CB -0.066 29.746 29.700 0.187 0.000 0.750 163 E HN 0.418 nan 8.360 nan 0.000 0.448 164 E N -0.525 119.813 120.200 0.230 0.000 2.265 164 E HA -0.115 4.235 4.350 0.000 0.000 0.196 164 E C 1.938 178.607 176.600 0.115 0.000 0.996 164 E CA 0.635 57.045 56.400 0.016 0.000 0.832 164 E CB -0.154 29.379 29.700 -0.278 0.000 0.756 164 E HN 0.435 nan 8.360 nan 0.000 0.491 165 G N 1.112 110.039 108.800 0.212 0.000 2.448 165 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 165 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 165 G C 1.598 176.568 174.900 0.117 0.000 1.135 165 G CA 0.182 45.444 45.100 0.271 0.000 0.784 165 G HN 0.074 nan 8.290 nan 0.000 0.543 166 R N 0.780 121.397 120.500 0.195 0.000 2.066 166 R HA 0.124 4.464 4.340 0.000 0.000 0.232 166 R C 2.999 179.316 176.300 0.029 0.000 1.131 166 R CA 1.372 57.489 56.100 0.030 0.000 0.955 166 R CB -0.584 29.767 30.300 0.086 0.000 0.851 166 R HN 0.277 nan 8.270 nan 0.000 0.432 167 A N 1.137 124.064 122.820 0.178 0.000 1.917 167 A HA -0.127 4.193 4.320 0.000 0.000 0.219 167 A C 1.029 178.692 177.584 0.133 0.000 1.182 167 A CA 0.870 53.030 52.037 0.205 0.000 0.633 167 A CB -0.626 18.640 19.000 0.443 0.000 0.819 167 A HN 0.174 nan 8.150 nan 0.000 0.448 168 L N -0.296 121.002 121.223 0.126 0.000 2.453 168 L HA 0.296 4.636 4.340 0.000 0.000 0.261 168 L C 1.132 178.102 176.870 0.167 0.000 1.179 168 L CA 0.984 55.908 54.840 0.139 0.000 0.813 168 L CB 1.100 43.243 42.059 0.140 0.000 1.110 168 L HN 0.659 nan 8.230 nan 0.000 0.466 169 L N 1.685 123.192 121.223 0.473 0.000 2.848 169 L HA -0.373 3.967 4.340 0.000 0.000 0.400 169 L C 1.742 178.990 176.870 0.631 0.000 2.308 169 L CA 1.412 56.630 54.840 0.630 0.000 2.916 169 L CB -1.771 40.139 42.059 -0.248 0.000 1.824 169 L HN 0.698 nan 8.230 nan 0.000 0.807 170 A N -0.347 122.731 122.820 0.429 0.000 1.969 170 A HA 0.213 4.533 4.320 0.000 0.000 0.218 170 A C 2.260 179.975 177.584 0.219 0.000 1.169 170 A CA 2.277 54.550 52.037 0.393 0.000 0.635 170 A CB -0.539 18.563 19.000 0.169 0.000 0.810 170 A HN 0.714 nan 8.150 nan 0.000 0.445 171 A N -1.200 121.648 122.820 0.048 0.000 2.125 171 A HA 0.201 4.521 4.320 0.000 0.000 0.219 171 A C 1.242 178.763 177.584 -0.104 0.000 1.156 171 A CA 1.005 52.981 52.037 -0.101 0.000 0.671 171 A CB -0.472 18.351 19.000 -0.295 0.000 0.794 171 A HN 0.427 nan 8.150 nan 0.000 0.459 172 F N -0.578 119.545 119.950 0.288 0.000 2.773 172 F HA 0.286 4.813 4.527 0.000 0.000 0.189 172 F C 0.674 176.511 175.800 0.061 0.000 1.212 172 F CA -0.414 57.642 58.000 0.093 0.000 0.950 172 F CB -0.011 39.112 39.000 0.204 0.000 2.157 172 F HN 0.008 nan 8.300 nan 0.000 0.590 173 D N -0.369 120.181 120.400 0.250 0.000 2.788 173 D HA 0.104 4.744 4.640 0.000 0.000 0.289 173 D C -0.796 175.530 176.300 0.044 0.000 1.340 173 D CA 0.086 54.140 54.000 0.090 0.000 0.831 173 D CB -0.153 40.616 40.800 -0.051 0.000 1.103 173 D HN 0.030 nan 8.370 nan 0.000 0.476 174 F N 3.520 123.495 119.950 0.042 0.000 2.519 174 F HA 0.078 4.605 4.527 0.000 0.000 0.375 174 F C -0.773 174.991 175.800 -0.059 0.000 1.084 174 F CA -1.630 56.285 58.000 -0.141 0.000 1.147 174 F CB 0.926 39.800 39.000 -0.209 0.000 1.088 174 F HN -0.065 nan 8.300 nan 0.000 0.555 175 P HA -0.288 nan 4.420 nan 0.000 0.217 175 P C 0.754 178.257 177.300 0.337 0.000 1.162 175 P CA 1.423 64.570 63.100 0.078 0.000 0.901 175 P CB 0.023 31.697 31.700 -0.044 0.000 0.793 176 F N -1.920 118.231 119.950 0.335 0.000 1.376 176 F HA -0.272 4.255 4.527 0.000 0.000 0.068 176 F C 1.201 177.121 175.800 0.199 0.000 0.130 176 F CA 0.981 59.164 58.000 0.306 0.000 0.285 176 F CB -1.001 38.159 39.000 0.266 0.000 0.743 176 F HN 0.086 nan 8.300 nan 0.000 0.664 177 R N 1.306 122.050 120.500 0.407 0.000 2.522 177 R HA 0.487 4.827 4.340 0.000 0.000 0.273 177 R C -1.501 174.876 176.300 0.127 0.000 1.133 177 R CA -0.850 55.360 56.100 0.182 0.000 0.969 177 R CB 1.696 32.056 30.300 0.100 0.000 1.235 177 R HN 0.489 nan 8.270 nan 0.000 0.433 178 K N 0.000 120.450 120.400 0.084 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.318 56.287 0.052 0.000 0.838 178 K CB 0.000 32.529 32.500 0.048 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543