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 1jly_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGLPVIMCLK SNNHQKYLRY QSDNIQQYGL LQFSADKILD PLAQFEVEPS DATA SEQUENCE KTYDGLVHIK SRYTNKYLVR WSPNHYWITA SANEPDENKS NWACTLFKPL DATA SEQUENCE YVEEGNMKKV RLLHVQLGHY TQNYTVGGSF VSYLFAESSQ IDTGSKDVFH DATA SEQUENCE VIDWKSIFQF PKGYVTFKGN NGKYLGVITI NQLPCLQFGY DNLNDPKVAH DATA SEQUENCE QMFVTSNGTI CIKSNYMNKF WRLSTDDWIL VDGNDPRETN EAAALFRSDV DATA SEQUENCE HDFNVISLLN MQKTWFIKRF TSGKPGFINC MNAATQNVDE TAILEIIEL 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 0.000 177.720 177.584 0.226 0.000 1.274 1 A CA 0.000 52.131 52.037 0.156 0.000 0.836 1 A CB 0.000 19.087 19.000 0.145 0.000 0.831 2 G N -0.573 108.324 108.800 0.162 0.000 2.234 2 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 2 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 2 G C 0.268 175.269 174.900 0.169 0.000 0.997 2 G CA 0.193 45.370 45.100 0.129 0.000 0.623 2 G HN 0.825 nan 8.290 nan 0.000 0.514 3 L N 3.033 124.389 121.223 0.222 0.000 2.452 3 L HA 0.403 4.744 4.340 0.000 0.000 0.267 3 L C -1.009 175.952 176.870 0.153 0.000 1.188 3 L CA -1.635 53.326 54.840 0.203 0.000 0.821 3 L CB 0.382 42.550 42.059 0.181 0.000 1.102 3 L HN 0.095 nan 8.230 nan 0.000 0.470 4 P HA 0.064 nan 4.420 nan 0.000 0.275 4 P C 0.855 178.242 177.300 0.145 0.000 1.228 4 P CA -0.452 62.734 63.100 0.143 0.000 0.786 4 P CB 1.294 33.092 31.700 0.162 0.000 0.927 5 V N 2.501 122.494 119.914 0.132 0.000 2.324 5 V HA -0.189 3.931 4.120 0.000 0.000 0.250 5 V C 1.404 177.580 176.094 0.138 0.000 1.060 5 V CA 1.699 64.074 62.300 0.126 0.000 1.042 5 V CB -0.663 31.227 31.823 0.112 0.000 0.650 5 V HN 0.478 nan 8.190 nan 0.000 0.450 6 I N 0.876 121.549 120.570 0.171 0.000 2.418 6 I HA 0.476 4.646 4.170 0.000 0.000 0.287 6 I C -0.352 175.905 176.117 0.234 0.000 1.008 6 I CA -0.139 61.269 61.300 0.180 0.000 1.104 6 I CB 1.582 39.718 38.000 0.227 0.000 1.264 6 I HN 0.258 nan 8.210 nan 0.000 0.438 7 M N 5.265 124.985 119.600 0.200 0.000 2.667 7 M HA 0.748 5.228 4.480 0.000 0.000 0.286 7 M C -1.857 174.586 176.300 0.237 0.000 1.270 7 M CA -0.437 55.006 55.300 0.238 0.000 0.826 7 M CB 2.591 35.318 32.600 0.212 0.000 1.743 7 M HN 0.486 nan 8.290 nan 0.000 0.460 8 C N 1.711 121.178 119.300 0.278 0.000 2.498 8 C HA 0.742 5.202 4.460 0.000 0.000 0.316 8 C C -0.463 174.742 174.990 0.359 0.000 1.209 8 C CA -0.782 58.425 59.018 0.314 0.000 1.518 8 C CB 1.449 29.345 27.740 0.261 0.000 2.147 8 C HN 0.786 nan 8.230 nan 0.000 0.483 9 L N 2.932 124.339 121.223 0.307 0.000 2.296 9 L HA 0.542 4.883 4.340 0.000 0.000 0.286 9 L C 0.011 177.081 176.870 0.333 0.000 1.023 9 L CA -0.194 54.780 54.840 0.224 0.000 0.812 9 L CB 1.131 43.141 42.059 -0.083 0.000 1.223 9 L HN 0.633 nan 8.230 nan 0.000 0.421 10 K N 2.152 122.719 120.400 0.279 0.000 2.244 10 K HA 0.330 4.650 4.320 0.000 0.000 0.260 10 K C -0.485 176.264 176.600 0.248 0.000 0.951 10 K CA -0.404 55.920 56.287 0.060 0.000 0.826 10 K CB 1.869 34.239 32.500 -0.217 0.000 1.108 10 K HN 0.490 nan 8.250 nan 0.000 0.433 11 S N 2.844 118.651 115.700 0.180 0.000 2.481 11 S HA 0.014 4.484 4.470 0.000 0.000 0.276 11 S C 0.951 175.624 174.600 0.121 0.000 1.247 11 S CA -0.188 58.032 58.200 0.033 0.000 1.053 11 S CB 0.490 63.473 63.200 -0.361 0.000 0.925 11 S HN 0.846 nan 8.310 nan 0.000 0.491 12 N N 4.908 123.674 118.700 0.110 0.000 2.104 12 N HA -0.216 4.525 4.740 0.000 0.000 0.190 12 N C 1.753 177.298 175.510 0.059 0.000 1.024 12 N CA 1.960 55.102 53.050 0.153 0.000 0.853 12 N CB -0.297 38.187 38.487 -0.005 0.000 1.008 12 N HN 0.818 nan 8.380 nan 0.000 0.424 13 N N -0.389 118.295 118.700 -0.027 0.000 2.094 13 N HA -0.240 4.500 4.740 0.000 0.000 0.191 13 N C 0.830 176.378 175.510 0.065 0.000 1.023 13 N CA 1.922 54.944 53.050 -0.046 0.000 0.857 13 N CB -0.012 38.375 38.487 -0.166 0.000 1.013 13 N HN 0.567 nan 8.380 nan 0.000 0.426 14 H N -2.702 116.324 119.070 -0.074 0.000 3.233 14 H HA 0.301 4.858 4.556 0.000 0.000 0.252 14 H C -0.261 175.049 175.328 -0.029 0.000 1.175 14 H CA -0.164 55.859 56.048 -0.042 0.000 1.018 14 H CB -0.706 29.038 29.762 -0.030 0.000 2.006 14 H HN 0.007 nan 8.280 nan 0.000 0.714 15 Q N 0.728 120.545 119.800 0.027 0.000 2.481 15 Q HA -0.171 4.169 4.340 0.000 0.000 0.272 15 Q C -0.586 175.263 176.000 -0.253 0.000 1.157 15 Q CA 0.986 56.721 55.803 -0.114 0.000 0.935 15 Q CB -0.897 27.789 28.738 -0.086 0.000 1.338 15 Q HN 0.477 nan 8.270 nan 0.000 0.494 16 K N -0.356 119.852 120.400 -0.319 0.000 2.221 16 K HA 0.505 4.825 4.320 0.000 0.000 0.243 16 K C -0.370 176.245 176.600 0.024 0.000 0.968 16 K CA -0.679 55.486 56.287 -0.204 0.000 0.846 16 K CB 0.850 33.137 32.500 -0.355 0.000 1.141 16 K HN 0.011 nan 8.250 nan 0.000 0.434 17 Y N 0.373 120.785 120.300 0.185 0.000 2.335 17 Y HA 0.266 4.816 4.550 0.000 0.000 0.323 17 Y C 0.535 176.516 175.900 0.136 0.000 1.224 17 Y CA -0.903 57.328 58.100 0.218 0.000 1.241 17 Y CB 0.778 39.325 38.460 0.145 0.000 1.235 17 Y HN 0.321 nan 8.280 nan 0.000 0.492 18 L N 4.553 125.867 121.223 0.153 0.000 2.410 18 L HA 0.341 4.681 4.340 0.000 0.000 0.273 18 L C -0.224 176.697 176.870 0.085 0.000 1.144 18 L CA 0.062 54.731 54.840 -0.286 0.000 0.863 18 L CB -0.146 41.523 42.059 -0.650 0.000 1.140 18 L HN 0.825 nan 8.230 nan 0.000 0.463 19 R N 3.371 123.886 120.500 0.026 0.000 2.774 19 R HA 0.390 4.731 4.340 0.000 0.000 0.272 19 R C -1.434 174.935 176.300 0.114 0.000 1.000 19 R CA -0.940 55.221 56.100 0.101 0.000 0.906 19 R CB 0.589 30.903 30.300 0.023 0.000 1.227 19 R HN 0.469 nan 8.270 nan 0.000 0.468 20 Y N 1.618 121.904 120.300 -0.024 0.000 2.442 20 Y HA 0.085 4.636 4.550 0.000 0.000 0.330 20 Y C -0.106 175.754 175.900 -0.065 0.000 1.129 20 Y CA 0.213 58.296 58.100 -0.028 0.000 1.365 20 Y CB 1.083 39.527 38.460 -0.027 0.000 1.233 20 Y HN 0.712 nan 8.280 nan 0.000 0.529 21 Q N 3.841 123.406 119.800 -0.392 0.000 2.344 21 Q HA 0.164 4.505 4.340 0.000 0.000 0.253 21 Q C 0.205 175.977 176.000 -0.380 0.000 1.050 21 Q CA 0.411 56.053 55.803 -0.268 0.000 0.912 21 Q CB 0.588 29.228 28.738 -0.164 0.000 1.258 21 Q HN 0.713 nan 8.270 nan 0.000 0.443 22 S N 1.377 117.074 115.700 -0.004 0.000 2.556 22 S HA 0.162 4.633 4.470 0.000 0.000 0.216 22 S C 0.026 174.830 174.600 0.341 0.000 0.970 22 S CA -0.412 57.935 58.200 0.245 0.000 0.912 22 S CB 0.188 63.586 63.200 0.329 0.000 0.790 22 S HN 0.539 nan 8.310 nan 0.000 0.504 23 D N 3.101 123.617 120.400 0.194 0.000 2.382 23 D HA 0.179 4.819 4.640 0.000 0.000 0.240 23 D C -0.297 176.145 176.300 0.236 0.000 1.146 23 D CA 0.124 54.225 54.000 0.168 0.000 0.897 23 D CB 0.171 41.023 40.800 0.086 0.000 1.197 23 D HN 0.367 nan 8.370 nan 0.000 0.432 24 N N 1.003 119.778 118.700 0.125 0.000 3.178 24 N HA 0.196 4.936 4.740 0.000 0.000 0.300 24 N C -0.369 175.168 175.510 0.045 0.000 1.242 24 N CA -0.151 52.931 53.050 0.053 0.000 1.192 24 N CB -0.296 38.185 38.487 -0.009 0.000 1.463 24 N HN 0.338 nan 8.380 nan 0.000 0.539 25 I N -3.865 116.751 120.570 0.076 0.000 3.206 25 I HA 0.273 4.443 4.170 0.000 0.000 0.313 25 I C 1.383 177.506 176.117 0.010 0.000 1.103 25 I CA -1.106 60.203 61.300 0.015 0.000 0.985 25 I CB 1.639 39.628 38.000 -0.019 0.000 1.240 25 I HN 0.018 nan 8.210 nan 0.000 0.464 26 Q N 0.898 120.664 119.800 -0.057 0.000 2.156 26 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 26 Q C 1.109 177.083 176.000 -0.044 0.000 0.995 26 Q CA 2.426 58.197 55.803 -0.053 0.000 0.877 26 Q CB -0.018 28.634 28.738 -0.144 0.000 0.920 26 Q HN 0.759 nan 8.270 nan 0.000 0.416 27 Q N -0.101 119.536 119.800 -0.272 0.000 2.253 27 Q HA 0.069 4.410 4.340 0.000 0.000 0.210 27 Q C -1.005 174.849 176.000 -0.243 0.000 0.907 27 Q CA -0.077 55.452 55.803 -0.457 0.000 0.948 27 Q CB -0.198 27.962 28.738 -0.963 0.000 1.033 27 Q HN 0.375 nan 8.270 nan 0.000 0.471 28 Y N 0.060 120.289 120.300 -0.117 0.000 2.610 28 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 28 Y C 1.534 177.351 175.900 -0.139 0.000 1.201 28 Y CA 1.577 59.616 58.100 -0.102 0.000 1.465 28 Y CB 0.273 38.730 38.460 -0.006 0.000 1.283 28 Y HN 0.375 nan 8.280 nan 0.000 0.563 29 G N 4.324 112.336 108.800 -1.314 0.000 2.268 29 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 29 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 29 G C 0.109 174.644 174.900 -0.609 0.000 1.010 29 G CA 0.144 44.629 45.100 -1.024 0.000 0.618 29 G HN 0.740 nan 8.290 nan 0.000 0.516 30 L N 0.538 121.472 121.223 -0.481 0.000 2.475 30 L HA 0.570 4.910 4.340 0.000 0.000 0.250 30 L C 0.841 177.643 176.870 -0.114 0.000 1.224 30 L CA -0.404 54.255 54.840 -0.303 0.000 0.821 30 L CB 0.462 42.220 42.059 -0.501 0.000 1.141 30 L HN 0.110 nan 8.230 nan 0.000 0.494 31 L N 1.471 122.741 121.223 0.078 0.000 2.325 31 L HA 0.446 4.787 4.340 0.000 0.000 0.281 31 L C -0.439 176.404 176.870 -0.045 0.000 1.004 31 L CA -0.232 54.617 54.840 0.014 0.000 0.823 31 L CB 1.550 43.585 42.059 -0.041 0.000 1.236 31 L HN 0.555 nan 8.230 nan 0.000 0.415 32 Q N 2.349 122.014 119.800 -0.226 0.000 2.353 32 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 32 Q C -1.242 174.580 176.000 -0.298 0.000 1.045 32 Q CA -0.792 54.744 55.803 -0.446 0.000 0.811 32 Q CB 1.864 30.184 28.738 -0.697 0.000 1.305 32 Q HN 0.466 nan 8.270 nan 0.000 0.447 33 F N 2.714 122.631 119.950 -0.054 0.000 2.652 33 F HA 0.099 4.626 4.527 0.000 0.000 0.352 33 F C 0.888 176.786 175.800 0.163 0.000 1.259 33 F CA 0.142 58.219 58.000 0.129 0.000 1.249 33 F CB 0.336 39.502 39.000 0.276 0.000 1.628 33 F HN 0.519 nan 8.300 nan 0.000 0.654 34 S N -0.340 115.449 115.700 0.149 0.000 2.893 34 S HA 0.521 4.991 4.470 0.000 0.000 0.258 34 S C 0.353 174.992 174.600 0.065 0.000 1.034 34 S CA -0.330 57.919 58.200 0.082 0.000 1.167 34 S CB 0.049 63.255 63.200 0.011 0.000 1.137 34 S HN 0.294 nan 8.310 nan 0.000 0.650 35 A N 1.605 124.494 122.820 0.116 0.000 2.366 35 A HA 0.513 4.833 4.320 0.000 0.000 0.272 35 A C 0.672 178.373 177.584 0.196 0.000 1.135 35 A CA -0.376 51.739 52.037 0.130 0.000 0.804 35 A CB 0.280 19.365 19.000 0.141 0.000 1.064 35 A HN 0.274 nan 8.150 nan 0.000 0.499 36 D N 1.408 121.887 120.400 0.132 0.000 2.194 36 D HA 0.014 4.654 4.640 0.000 0.000 0.204 36 D C 0.137 176.569 176.300 0.220 0.000 0.964 36 D CA 1.356 55.441 54.000 0.143 0.000 0.846 36 D CB 0.305 41.150 40.800 0.074 0.000 0.962 36 D HN 0.579 nan 8.370 nan 0.000 0.490 37 K N -0.064 120.420 120.400 0.141 0.000 2.385 37 K HA 0.372 4.693 4.320 0.000 0.000 0.248 37 K C 0.579 177.054 176.600 -0.207 0.000 0.955 37 K CA -0.570 55.747 56.287 0.050 0.000 0.816 37 K CB 2.790 35.306 32.500 0.026 0.000 1.250 37 K HN -0.225 nan 8.250 nan 0.000 0.434 38 I N 1.880 122.181 120.570 -0.448 0.000 2.830 38 I HA -0.118 4.052 4.170 0.000 0.000 0.263 38 I C 0.751 176.761 176.117 -0.178 0.000 1.230 38 I CA 1.060 61.970 61.300 -0.649 0.000 1.480 38 I CB 0.225 37.921 38.000 -0.505 0.000 1.095 38 I HN 0.553 nan 8.210 nan 0.000 0.455 39 L N 0.090 121.276 121.223 -0.062 0.000 2.552 39 L HA -0.050 4.291 4.340 0.000 0.000 0.227 39 L C 0.864 177.738 176.870 0.008 0.000 1.146 39 L CA 0.101 54.992 54.840 0.084 0.000 0.858 39 L CB -0.728 41.367 42.059 0.060 0.000 0.969 39 L HN 0.240 nan 8.230 nan 0.000 0.451 40 D N 1.352 121.705 120.400 -0.079 0.000 2.533 40 D HA -0.044 4.596 4.640 0.000 0.000 0.236 40 D C -1.639 174.561 176.300 -0.166 0.000 1.137 40 D CA -1.064 52.879 54.000 -0.095 0.000 0.867 40 D CB 1.599 42.349 40.800 -0.083 0.000 1.170 40 D HN -0.032 nan 8.370 nan 0.000 0.474 41 P HA -0.041 nan 4.420 nan 0.000 0.230 41 P C 0.780 177.893 177.300 -0.311 0.000 1.158 41 P CA 0.256 63.229 63.100 -0.212 0.000 0.769 41 P CB 0.297 31.896 31.700 -0.169 0.000 0.807 42 L N -1.686 119.365 121.223 -0.288 0.000 2.667 42 L HA 0.321 4.661 4.340 0.000 0.000 0.232 42 L C 1.510 178.206 176.870 -0.290 0.000 1.138 42 L CA -0.069 54.590 54.840 -0.301 0.000 0.921 42 L CB -1.315 40.620 42.059 -0.205 0.000 1.180 42 L HN -0.115 nan 8.230 nan 0.000 0.487 43 A N -1.352 121.275 122.820 -0.321 0.000 2.465 43 A HA 0.361 4.681 4.320 0.000 0.000 0.255 43 A C 0.484 177.848 177.584 -0.366 0.000 1.274 43 A CA -0.171 51.724 52.037 -0.237 0.000 0.920 43 A CB -0.052 18.881 19.000 -0.111 0.000 1.033 43 A HN 0.254 nan 8.150 nan 0.000 0.516 44 Q N -0.717 118.681 119.800 -0.671 0.000 2.256 44 Q HA 0.730 5.070 4.340 0.000 0.000 0.257 44 Q C -1.269 174.277 176.000 -0.757 0.000 0.936 44 Q CA 0.189 55.605 55.803 -0.645 0.000 0.903 44 Q CB 1.471 29.689 28.738 -0.867 0.000 1.263 44 Q HN 0.390 nan 8.270 nan 0.000 0.440 45 F N -0.190 119.660 119.950 -0.166 0.000 2.588 45 F HA 0.462 4.990 4.527 0.000 0.000 0.314 45 F C 0.008 175.767 175.800 -0.067 0.000 1.069 45 F CA -0.931 57.003 58.000 -0.110 0.000 0.931 45 F CB 2.030 40.974 39.000 -0.095 0.000 1.260 45 F HN 0.399 nan 8.300 nan 0.000 0.465 46 E N 1.253 121.520 120.200 0.112 0.000 2.212 46 E HA 0.701 5.051 4.350 0.000 0.000 0.268 46 E C -1.853 174.815 176.600 0.113 0.000 0.902 46 E CA -0.708 55.742 56.400 0.084 0.000 0.779 46 E CB 2.113 31.826 29.700 0.022 0.000 1.172 46 E HN 0.437 nan 8.360 nan 0.000 0.409 47 V N 3.558 123.547 119.914 0.124 0.000 2.483 47 V HA 0.371 4.491 4.120 0.000 0.000 0.295 47 V C -0.553 175.637 176.094 0.158 0.000 1.035 47 V CA -0.569 61.817 62.300 0.143 0.000 0.896 47 V CB 1.628 33.529 31.823 0.130 0.000 0.986 47 V HN 0.720 nan 8.190 nan 0.000 0.447 48 E N 5.679 126.006 120.200 0.212 0.000 2.241 48 E HA 0.368 4.718 4.350 0.000 0.000 0.263 48 E C -2.724 174.021 176.600 0.240 0.000 0.882 48 E CA -1.873 54.663 56.400 0.227 0.000 0.769 48 E CB 2.757 32.630 29.700 0.289 0.000 1.185 48 E HN 0.466 nan 8.360 nan 0.000 0.415 49 P HA -0.070 nan 4.420 nan 0.000 0.269 49 P C 0.002 177.411 177.300 0.181 0.000 1.209 49 P CA -0.093 63.095 63.100 0.145 0.000 0.776 49 P CB 1.067 32.832 31.700 0.109 0.000 0.876 50 S N 1.703 117.476 115.700 0.122 0.000 2.568 50 S HA 0.001 4.471 4.470 0.000 0.000 0.282 50 S C 1.269 175.933 174.600 0.106 0.000 1.338 50 S CA 0.033 58.313 58.200 0.133 0.000 1.045 50 S CB 0.193 63.443 63.200 0.085 0.000 0.873 50 S HN 0.254 nan 8.310 nan 0.000 0.516 51 K N 1.542 121.996 120.400 0.090 0.000 2.116 51 K HA 0.035 4.355 4.320 0.000 0.000 0.203 51 K C 2.078 178.630 176.600 -0.079 0.000 1.052 51 K CA 1.719 58.010 56.287 0.007 0.000 0.952 51 K CB -0.199 32.294 32.500 -0.010 0.000 0.729 51 K HN 0.831 nan 8.250 nan 0.000 0.446 52 T N -3.132 111.303 114.554 -0.199 0.000 2.969 52 T HA 0.140 4.490 4.350 0.000 0.000 0.250 52 T C -0.085 174.345 174.700 -0.450 0.000 1.021 52 T CA -0.214 61.647 62.100 -0.398 0.000 1.003 52 T CB -0.034 68.444 68.868 -0.650 0.000 1.040 52 T HN -0.135 nan 8.240 nan 0.000 0.492 53 Y N 2.373 122.669 120.300 -0.007 0.000 2.369 53 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 53 Y C -0.004 175.890 175.900 -0.010 0.000 0.961 53 Y CA -2.518 55.570 58.100 -0.019 0.000 1.186 53 Y CB 0.607 39.041 38.460 -0.044 0.000 1.139 53 Y HN 0.132 nan 8.280 nan 0.000 0.494 54 D N 1.747 122.234 120.400 0.145 0.000 2.458 54 D HA 0.362 5.003 4.640 0.000 0.000 0.243 54 D C 1.191 177.545 176.300 0.090 0.000 1.146 54 D CA 1.855 55.910 54.000 0.092 0.000 0.877 54 D CB 0.499 41.341 40.800 0.070 0.000 1.176 54 D HN 0.855 nan 8.370 nan 0.000 0.461 55 G N 2.591 111.439 108.800 0.080 0.000 2.199 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 55 G C 0.239 175.173 174.900 0.057 0.000 0.982 55 G CA 0.219 45.364 45.100 0.074 0.000 0.632 55 G HN 0.485 nan 8.290 nan 0.000 0.529 56 L N 0.054 121.310 121.223 0.054 0.000 2.375 56 L HA 0.846 5.186 4.340 0.000 0.000 0.268 56 L C 0.333 177.202 176.870 -0.002 0.000 1.058 56 L CA -1.106 53.739 54.840 0.008 0.000 0.803 56 L CB 1.786 43.843 42.059 -0.003 0.000 1.212 56 L HN -0.012 nan 8.230 nan 0.000 0.451 57 V N 0.154 120.041 119.914 -0.044 0.000 3.049 57 V HA 0.464 4.584 4.120 0.000 0.000 0.309 57 V C -0.943 175.101 176.094 -0.082 0.000 1.148 57 V CA -0.686 61.608 62.300 -0.009 0.000 0.990 57 V CB 2.723 34.593 31.823 0.080 0.000 1.039 57 V HN 0.629 nan 8.190 nan 0.000 0.430 58 H N 3.493 122.686 119.070 0.206 0.000 2.529 58 H HA 0.682 5.239 4.556 0.000 0.000 0.348 58 H C -1.032 174.465 175.328 0.281 0.000 1.152 58 H CA -0.395 55.825 56.048 0.287 0.000 1.202 58 H CB 2.277 32.205 29.762 0.277 0.000 1.562 58 H HN 0.405 nan 8.280 nan 0.000 0.515 59 I N 2.355 123.173 120.570 0.413 0.000 2.582 59 I HA 0.294 4.464 4.170 0.000 0.000 0.292 59 I C -0.552 175.677 176.117 0.186 0.000 1.066 59 I CA -0.813 60.607 61.300 0.200 0.000 1.053 59 I CB 2.260 40.224 38.000 -0.059 0.000 1.241 59 I HN 0.431 nan 8.210 nan 0.000 0.421 60 K N 2.700 123.140 120.400 0.065 0.000 2.443 60 K HA 0.613 4.933 4.320 0.000 0.000 0.251 60 K C -0.711 175.910 176.600 0.035 0.000 0.972 60 K CA -0.776 55.463 56.287 -0.080 0.000 0.833 60 K CB 2.165 34.344 32.500 -0.534 0.000 1.317 60 K HN 0.426 nan 8.250 nan 0.000 0.441 61 S N 0.812 116.497 115.700 -0.026 0.000 2.528 61 S HA 0.097 4.567 4.470 0.000 0.000 0.277 61 S C 0.879 175.298 174.600 -0.301 0.000 1.297 61 S CA -0.582 57.474 58.200 -0.241 0.000 1.052 61 S CB 0.516 63.613 63.200 -0.172 0.000 0.917 61 S HN 0.649 nan 8.310 nan 0.000 0.492 62 R N 2.861 123.134 120.500 -0.379 0.000 2.115 62 R HA -0.101 4.239 4.340 0.000 0.000 0.230 62 R C 1.627 177.803 176.300 -0.206 0.000 1.111 62 R CA 1.390 57.332 56.100 -0.264 0.000 0.976 62 R CB -0.982 29.145 30.300 -0.289 0.000 0.870 62 R HN 0.890 nan 8.270 nan 0.000 0.445 63 Y N 1.990 122.055 120.300 -0.391 0.000 2.070 63 Y HA -0.248 4.303 4.550 0.000 0.000 0.279 63 Y C 2.474 178.179 175.900 -0.324 0.000 1.134 63 Y CA 2.298 60.184 58.100 -0.356 0.000 1.113 63 Y CB -0.802 37.398 38.460 -0.434 0.000 0.981 63 Y HN 0.143 nan 8.280 nan 0.000 0.487 64 T N -2.291 111.853 114.554 -0.684 0.000 3.023 64 T HA -0.065 4.285 4.350 0.000 0.000 0.266 64 T C 1.290 175.779 174.700 -0.351 0.000 1.093 64 T CA 0.770 62.489 62.100 -0.635 0.000 1.129 64 T CB -0.615 67.958 68.868 -0.492 0.000 0.899 64 T HN 0.654 nan 8.240 nan 0.000 0.491 65 N N 0.106 118.629 118.700 -0.295 0.000 2.776 65 N HA -0.173 4.567 4.740 0.000 0.000 0.250 65 N C -0.850 174.500 175.510 -0.266 0.000 1.112 65 N CA 0.426 53.328 53.050 -0.246 0.000 0.733 65 N CB -0.750 37.624 38.487 -0.189 0.000 1.097 65 N HN 0.516 nan 8.380 nan 0.000 0.558 66 K N 0.105 120.370 120.400 -0.224 0.000 2.166 66 K HA 0.400 4.720 4.320 0.000 0.000 0.245 66 K C -0.740 175.762 176.600 -0.163 0.000 0.967 66 K CA -0.476 55.727 56.287 -0.141 0.000 0.863 66 K CB 0.789 33.300 32.500 0.018 0.000 1.107 66 K HN 0.073 nan 8.250 nan 0.000 0.436 67 Y N 1.450 121.814 120.300 0.107 0.000 2.346 67 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 67 Y C 0.377 176.404 175.900 0.212 0.000 1.178 67 Y CA -0.539 57.654 58.100 0.155 0.000 1.331 67 Y CB 0.462 39.003 38.460 0.135 0.000 1.253 67 Y HN 0.149 nan 8.280 nan 0.000 0.529 68 L N 4.209 125.669 121.223 0.395 0.000 2.410 68 L HA 0.314 4.654 4.340 0.000 0.000 0.273 68 L C -0.030 177.130 176.870 0.482 0.000 1.144 68 L CA -0.066 55.000 54.840 0.377 0.000 0.863 68 L CB 0.232 42.441 42.059 0.250 0.000 1.140 68 L HN 0.468 nan 8.230 nan 0.000 0.463 69 V N 4.782 124.944 119.914 0.414 0.000 3.188 69 V HA 0.423 4.544 4.120 0.000 0.000 0.305 69 V C -0.238 176.102 176.094 0.410 0.000 1.232 69 V CA -0.849 61.675 62.300 0.374 0.000 1.043 69 V CB 2.827 34.819 31.823 0.282 0.000 1.068 69 V HN 0.769 nan 8.190 nan 0.000 0.439 70 R N 1.864 122.622 120.500 0.430 0.000 2.643 70 R HA 0.048 4.388 4.340 0.000 0.000 0.270 70 R C 0.527 177.221 176.300 0.656 0.000 1.061 70 R CA 0.203 56.586 56.100 0.472 0.000 1.107 70 R CB 0.372 30.956 30.300 0.473 0.000 0.999 70 R HN 0.838 nan 8.270 nan 0.000 0.460 71 W N 1.842 123.378 121.300 0.395 0.000 2.338 71 W HA -0.167 4.493 4.660 0.000 0.000 0.304 71 W C 0.810 177.532 176.519 0.337 0.000 1.212 71 W CA 1.700 59.249 57.345 0.341 0.000 1.264 71 W CB -0.094 29.522 29.460 0.261 0.000 1.142 71 W HN 0.608 nan 8.180 nan 0.000 0.512 72 S N -3.952 112.020 115.700 0.453 0.000 2.661 72 S HA 0.343 4.814 4.470 0.000 0.000 0.268 72 S C -2.325 171.933 174.600 -0.571 0.000 1.162 72 S CA -0.865 57.235 58.200 -0.166 0.000 0.817 72 S CB 1.736 64.909 63.200 -0.045 0.000 1.141 72 S HN -0.268 nan 8.310 nan 0.000 0.477 73 P HA 0.119 nan 4.420 nan 0.000 0.222 73 P C 0.495 177.543 177.300 -0.419 0.000 1.147 73 P CA 1.052 63.567 63.100 -0.975 0.000 0.790 73 P CB -0.295 30.801 31.700 -1.007 0.000 0.780 74 N N -2.772 115.672 118.700 -0.428 0.000 2.280 74 N HA 0.033 4.773 4.740 0.000 0.000 0.192 74 N C 0.008 175.142 175.510 -0.627 0.000 1.109 74 N CA -0.047 52.705 53.050 -0.497 0.000 0.855 74 N CB 0.063 38.192 38.487 -0.597 0.000 0.974 74 N HN 0.336 nan 8.380 nan 0.000 0.482 75 H N -1.786 117.250 119.070 -0.056 0.000 2.731 75 H HA 0.250 4.806 4.556 0.000 0.000 0.368 75 H C -0.583 174.783 175.328 0.063 0.000 1.168 75 H CA -0.673 55.396 56.048 0.035 0.000 1.181 75 H CB 0.960 30.996 29.762 0.458 0.000 1.743 75 H HN -0.023 nan 8.280 nan 0.000 0.547 76 Y N -1.111 119.103 120.300 -0.143 0.000 2.481 76 Y HA 0.142 4.693 4.550 0.000 0.000 0.247 76 Y C -0.352 175.229 175.900 -0.531 0.000 1.151 76 Y CA -1.379 56.361 58.100 -0.599 0.000 1.238 76 Y CB -0.414 37.286 38.460 -1.266 0.000 1.179 76 Y HN 0.529 nan 8.280 nan 0.000 0.524 77 W N 1.486 122.905 121.300 0.199 0.000 2.190 77 W HA 0.328 4.989 4.660 0.000 0.000 0.330 77 W C -0.018 176.553 176.519 0.087 0.000 1.299 77 W CA -0.241 57.201 57.345 0.162 0.000 1.215 77 W CB 0.553 29.969 29.460 -0.073 0.000 1.147 77 W HN -0.271 nan 8.180 nan 0.000 0.563 78 I N 2.939 123.700 120.570 0.318 0.000 2.336 78 I HA 0.221 4.391 4.170 0.000 0.000 0.292 78 I C 0.222 176.436 176.117 0.160 0.000 0.991 78 I CA -0.435 61.023 61.300 0.264 0.000 1.227 78 I CB 0.920 39.096 38.000 0.293 0.000 1.366 78 I HN 0.257 nan 8.210 nan 0.000 0.466 79 T N 4.891 119.560 114.554 0.192 0.000 2.856 79 T HA 0.679 5.029 4.350 0.000 0.000 0.283 79 T C -0.203 174.645 174.700 0.246 0.000 1.008 79 T CA -0.489 61.699 62.100 0.146 0.000 0.997 79 T CB 1.313 70.307 68.868 0.210 0.000 0.992 79 T HN 0.670 nan 8.240 nan 0.000 0.454 80 A N 3.114 126.088 122.820 0.257 0.000 3.016 80 A HA 0.568 4.889 4.320 0.000 0.000 0.303 80 A C 0.732 178.497 177.584 0.300 0.000 1.507 80 A CA -0.398 51.823 52.037 0.305 0.000 1.196 80 A CB -0.393 18.836 19.000 0.381 0.000 1.169 80 A HN 0.727 nan 8.150 nan 0.000 0.544 81 S N -0.009 115.859 115.700 0.280 0.000 2.820 81 S HA 0.325 4.795 4.470 0.000 0.000 0.265 81 S C 0.680 175.424 174.600 0.240 0.000 1.043 81 S CA 0.276 58.633 58.200 0.260 0.000 1.245 81 S CB 0.361 63.741 63.200 0.301 0.000 1.187 81 S HN 0.984 nan 8.310 nan 0.000 0.673 82 A N 2.113 125.094 122.820 0.268 0.000 2.440 82 A HA 0.438 4.759 4.320 0.000 0.000 0.251 82 A C 1.014 178.758 177.584 0.267 0.000 1.089 82 A CA -0.275 51.909 52.037 0.245 0.000 0.779 82 A CB 0.173 19.325 19.000 0.253 0.000 1.022 82 A HN 0.250 nan 8.150 nan 0.000 0.492 83 N N 0.670 119.478 118.700 0.180 0.000 2.207 83 N HA -0.038 4.702 4.740 0.000 0.000 0.182 83 N C 0.349 175.983 175.510 0.207 0.000 1.020 83 N CA 1.451 54.598 53.050 0.162 0.000 0.858 83 N CB 0.120 38.663 38.487 0.092 0.000 0.991 83 N HN 0.908 nan 8.380 nan 0.000 0.427 84 E N 0.181 120.428 120.200 0.077 0.000 2.416 84 E HA 0.428 4.779 4.350 0.000 0.000 0.273 84 E C -2.944 173.373 176.600 -0.472 0.000 0.935 84 E CA -2.015 54.303 56.400 -0.138 0.000 0.784 84 E CB 1.983 31.617 29.700 -0.109 0.000 1.301 84 E HN -0.139 nan 8.360 nan 0.000 0.454 85 P HA 0.122 nan 4.420 nan 0.000 0.271 85 P C -0.886 176.176 177.300 -0.396 0.000 1.218 85 P CA 0.102 62.667 63.100 -0.891 0.000 0.780 85 P CB 0.725 31.600 31.700 -1.375 0.000 0.901 86 D N 1.444 121.728 120.400 -0.194 0.000 2.620 86 D HA 0.103 4.743 4.640 0.000 0.000 0.252 86 D C 0.232 176.547 176.300 0.024 0.000 1.207 86 D CA -0.269 53.672 54.000 -0.098 0.000 0.884 86 D CB 1.220 41.935 40.800 -0.140 0.000 1.262 86 D HN 0.253 nan 8.370 nan 0.000 0.552 87 E N 1.813 122.041 120.200 0.047 0.000 2.463 87 E HA -0.007 4.343 4.350 0.000 0.000 0.193 87 E C 0.215 176.880 176.600 0.109 0.000 1.041 87 E CA -0.247 56.230 56.400 0.128 0.000 0.879 87 E CB 0.388 30.178 29.700 0.149 0.000 0.997 87 E HN 0.211 nan 8.360 nan 0.000 0.478 88 N N 2.299 121.008 118.700 0.016 0.000 2.402 88 N HA -0.011 4.729 4.740 0.000 0.000 0.259 88 N C 0.560 176.041 175.510 -0.047 0.000 1.167 88 N CA 0.220 53.268 53.050 -0.002 0.000 0.949 88 N CB 0.532 38.998 38.487 -0.035 0.000 1.212 88 N HN -0.026 nan 8.380 nan 0.000 0.493 89 K N 1.038 121.404 120.400 -0.056 0.000 2.360 89 K HA -0.063 4.257 4.320 0.000 0.000 0.201 89 K C 1.109 177.649 176.600 -0.100 0.000 1.046 89 K CA 1.066 57.275 56.287 -0.130 0.000 0.940 89 K CB 0.231 32.617 32.500 -0.190 0.000 0.748 89 K HN 0.408 nan 8.250 nan 0.000 0.465 90 S N 0.609 116.273 115.700 -0.059 0.000 2.478 90 S HA -0.040 4.430 4.470 0.000 0.000 0.222 90 S C 0.591 175.184 174.600 -0.010 0.000 1.008 90 S CA -0.150 58.031 58.200 -0.032 0.000 0.928 90 S CB -0.115 63.075 63.200 -0.016 0.000 0.781 90 S HN 0.321 nan 8.310 nan 0.000 0.518 91 N N 1.733 120.407 118.700 -0.043 0.000 2.514 91 N HA 0.031 4.771 4.740 0.000 0.000 0.277 91 N C 0.984 176.453 175.510 -0.069 0.000 1.126 91 N CA -0.585 52.422 53.050 -0.070 0.000 0.978 91 N CB 0.312 38.702 38.487 -0.160 0.000 1.106 91 N HN 0.398 nan 8.380 nan 0.000 0.461 92 W N 2.831 124.142 121.300 0.019 0.000 2.364 92 W HA -0.080 4.580 4.660 0.000 0.000 0.281 92 W C 0.289 176.855 176.519 0.079 0.000 1.219 92 W CA 0.767 58.136 57.345 0.041 0.000 1.220 92 W CB -0.872 28.613 29.460 0.042 0.000 1.127 92 W HN 0.546 nan 8.180 nan 0.000 0.556 93 A N 0.853 123.167 122.820 -0.844 0.000 2.370 93 A HA 0.170 4.491 4.320 0.000 0.000 0.238 93 A C 0.687 178.079 177.584 -0.319 0.000 1.289 93 A CA 0.068 51.636 52.037 -0.782 0.000 0.885 93 A CB -1.251 16.992 19.000 -1.263 0.000 0.961 93 A HN 0.281 nan 8.150 nan 0.000 0.499 94 C N 1.586 120.759 119.300 -0.212 0.000 2.596 94 C HA 0.261 4.722 4.460 0.000 0.000 0.414 94 C C 2.050 176.937 174.990 -0.172 0.000 1.396 94 C CA 1.071 59.981 59.018 -0.179 0.000 1.698 94 C CB -0.571 27.040 27.740 -0.215 0.000 2.572 94 C HN 0.662 nan 8.230 nan 0.000 0.604 95 T N 3.845 118.357 114.554 -0.070 0.000 3.069 95 T HA 0.220 4.570 4.350 0.000 0.000 0.252 95 T C 0.331 175.027 174.700 -0.007 0.000 1.053 95 T CA -0.142 61.999 62.100 0.068 0.000 0.964 95 T CB -0.258 68.759 68.868 0.248 0.000 1.005 95 T HN 0.621 nan 8.240 nan 0.000 0.532 96 L N 1.845 122.905 121.223 -0.271 0.000 2.416 96 L HA 0.454 4.794 4.340 0.000 0.000 0.272 96 L C -0.559 176.014 176.870 -0.495 0.000 1.161 96 L CA -0.397 54.221 54.840 -0.371 0.000 0.845 96 L CB 0.295 42.156 42.059 -0.331 0.000 1.119 96 L HN 0.168 nan 8.230 nan 0.000 0.464 97 F N 2.099 121.911 119.950 -0.231 0.000 2.563 97 F HA 0.441 4.968 4.527 0.000 0.000 0.316 97 F C 0.059 175.780 175.800 -0.132 0.000 1.076 97 F CA -0.804 57.101 58.000 -0.159 0.000 0.921 97 F CB 1.941 40.898 39.000 -0.072 0.000 1.209 97 F HN 0.265 nan 8.300 nan 0.000 0.462 98 K N 5.047 125.489 120.400 0.071 0.000 2.367 98 K HA 0.410 4.730 4.320 0.000 0.000 0.263 98 K C -2.804 173.800 176.600 0.007 0.000 1.000 98 K CA -2.132 54.158 56.287 0.005 0.000 0.891 98 K CB 1.324 33.785 32.500 -0.065 0.000 1.117 98 K HN 0.157 nan 8.250 nan 0.000 0.443 99 P HA 0.111 nan 4.420 nan 0.000 0.276 99 P C -0.973 176.145 177.300 -0.303 0.000 1.235 99 P CA -0.203 62.790 63.100 -0.179 0.000 0.772 99 P CB 0.824 32.389 31.700 -0.225 0.000 0.871 100 L N 4.674 125.721 121.223 -0.293 0.000 2.345 100 L HA 0.352 4.692 4.340 0.000 0.000 0.274 100 L C -0.085 176.608 176.870 -0.294 0.000 0.999 100 L CA -1.072 53.645 54.840 -0.204 0.000 0.849 100 L CB 0.627 42.693 42.059 0.010 0.000 1.220 100 L HN 0.308 nan 8.230 nan 0.000 0.422 101 Y N 2.313 122.642 120.300 0.048 0.000 2.496 101 Y HA 0.007 4.557 4.550 0.000 0.000 0.334 101 Y C 1.399 177.305 175.900 0.011 0.000 1.080 101 Y CA -0.174 57.944 58.100 0.030 0.000 1.355 101 Y CB 0.673 39.153 38.460 0.033 0.000 1.193 101 Y HN 0.340 nan 8.280 nan 0.000 0.523 102 V N 2.063 122.032 119.914 0.093 0.000 2.295 102 V HA -0.205 3.916 4.120 0.000 0.000 0.246 102 V C 0.489 176.615 176.094 0.054 0.000 1.049 102 V CA 1.543 63.860 62.300 0.029 0.000 1.024 102 V CB -0.397 31.413 31.823 -0.022 0.000 0.648 102 V HN 0.712 nan 8.190 nan 0.000 0.447 103 E N 0.350 120.599 120.200 0.083 0.000 2.129 103 E HA 0.334 4.685 4.350 0.000 0.000 0.268 103 E C -0.515 176.129 176.600 0.073 0.000 0.900 103 E CA -0.596 55.840 56.400 0.061 0.000 0.755 103 E CB 1.489 31.216 29.700 0.045 0.000 1.117 103 E HN 0.224 nan 8.360 nan 0.000 0.410 104 E N 1.633 121.868 120.200 0.057 0.000 2.606 104 E HA 0.043 4.394 4.350 0.000 0.000 0.248 104 E C 0.924 177.532 176.600 0.012 0.000 1.005 104 E CA 1.599 58.028 56.400 0.047 0.000 0.946 104 E CB 0.016 29.738 29.700 0.037 0.000 0.928 104 E HN 0.731 nan 8.360 nan 0.000 0.494 105 G N 4.181 112.967 108.800 -0.023 0.000 2.279 105 G HA2 -0.306 3.655 3.960 0.000 0.000 0.223 105 G HA3 -0.306 3.655 3.960 0.000 0.000 0.223 105 G C 0.243 175.095 174.900 -0.081 0.000 1.015 105 G CA 0.029 45.096 45.100 -0.055 0.000 0.621 105 G HN 0.675 nan 8.290 nan 0.000 0.506 106 N N 1.460 120.132 118.700 -0.047 0.000 2.469 106 N HA 0.454 5.194 4.740 0.000 0.000 0.239 106 N C 1.471 176.940 175.510 -0.069 0.000 1.053 106 N CA -0.531 52.502 53.050 -0.028 0.000 0.937 106 N CB 0.212 38.718 38.487 0.031 0.000 1.163 106 N HN 0.205 nan 8.380 nan 0.000 0.509 107 M N 2.359 121.859 119.600 -0.165 0.000 2.633 107 M HA 0.048 4.528 4.480 0.000 0.000 0.226 107 M C 0.584 176.949 176.300 0.108 0.000 1.137 107 M CA 0.455 55.583 55.300 -0.287 0.000 1.020 107 M CB -0.250 32.157 32.600 -0.321 0.000 1.675 107 M HN 0.459 nan 8.290 nan 0.000 0.500 108 K N 0.339 120.826 120.400 0.144 0.000 2.354 108 K HA 0.151 4.471 4.320 0.000 0.000 0.194 108 K C 0.501 177.231 176.600 0.218 0.000 1.045 108 K CA 0.254 56.654 56.287 0.189 0.000 1.026 108 K CB 0.928 33.513 32.500 0.141 0.000 0.866 108 K HN 0.136 nan 8.250 nan 0.000 0.530 109 K N 1.527 122.047 120.400 0.200 0.000 2.274 109 K HA 0.399 4.719 4.320 0.000 0.000 0.262 109 K C -1.561 175.099 176.600 0.099 0.000 0.961 109 K CA -0.426 55.909 56.287 0.080 0.000 0.833 109 K CB 1.967 34.497 32.500 0.049 0.000 1.102 109 K HN -0.217 nan 8.250 nan 0.000 0.436 110 V N 3.425 123.336 119.914 -0.005 0.000 3.206 110 V HA 0.551 4.671 4.120 0.000 0.000 0.305 110 V C -1.558 174.471 176.094 -0.109 0.000 1.257 110 V CA -0.860 61.403 62.300 -0.062 0.000 1.057 110 V CB 2.508 34.292 31.823 -0.066 0.000 1.075 110 V HN 0.764 nan 8.190 nan 0.000 0.443 111 R N 2.527 122.972 120.500 -0.092 0.000 2.670 111 R HA 0.679 5.019 4.340 0.000 0.000 0.289 111 R C -1.615 174.757 176.300 0.119 0.000 0.965 111 R CA -0.708 55.377 56.100 -0.024 0.000 0.899 111 R CB 2.076 32.383 30.300 0.011 0.000 1.173 111 R HN 0.536 nan 8.270 nan 0.000 0.456 112 L N 3.981 125.365 121.223 0.269 0.000 2.298 112 L HA 0.403 4.743 4.340 0.000 0.000 0.284 112 L C -0.765 176.291 176.870 0.310 0.000 1.013 112 L CA -0.811 54.193 54.840 0.273 0.000 0.824 112 L CB 1.522 43.741 42.059 0.266 0.000 1.221 112 L HN 0.341 nan 8.230 nan 0.000 0.418 113 L N 4.134 125.459 121.223 0.170 0.000 2.265 113 L HA 0.286 4.626 4.340 0.000 0.000 0.288 113 L C 0.230 177.094 176.870 -0.011 0.000 1.058 113 L CA -0.082 54.744 54.840 -0.023 0.000 0.809 113 L CB 0.548 42.473 42.059 -0.222 0.000 1.179 113 L HN 0.472 nan 8.230 nan 0.000 0.429 114 H N 4.986 123.950 119.070 -0.178 0.000 3.017 114 H HA 0.066 4.622 4.556 0.000 0.000 0.276 114 H C 0.764 175.831 175.328 -0.435 0.000 1.062 114 H CA 0.134 55.872 56.048 -0.517 0.000 1.486 114 H CB 1.243 30.748 29.762 -0.429 0.000 1.507 114 H HN 0.687 nan 8.280 nan 0.000 0.508 115 V N 5.042 124.545 119.914 -0.685 0.000 2.287 115 V HA -0.289 3.831 4.120 0.000 0.000 0.248 115 V C 2.793 178.667 176.094 -0.367 0.000 1.053 115 V CA 2.126 64.150 62.300 -0.460 0.000 1.027 115 V CB -0.500 31.061 31.823 -0.437 0.000 0.646 115 V HN 0.742 nan 8.190 nan 0.000 0.447 116 Q N -0.454 119.090 119.800 -0.427 0.000 2.050 116 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 116 Q C 2.222 178.150 176.000 -0.120 0.000 0.980 116 Q CA 1.852 57.537 55.803 -0.196 0.000 0.840 116 Q CB -0.284 28.396 28.738 -0.097 0.000 0.898 116 Q HN 0.482 nan 8.270 nan 0.000 0.424 117 L N -0.096 121.115 121.223 -0.020 0.000 2.156 117 L HA 0.063 4.404 4.340 0.000 0.000 0.208 117 L C 1.539 178.196 176.870 -0.355 0.000 1.095 117 L CA 1.950 56.554 54.840 -0.393 0.000 0.770 117 L CB -0.864 40.709 42.059 -0.810 0.000 0.914 117 L HN 0.560 nan 8.230 nan 0.000 0.439 118 G N -1.100 107.580 108.800 -0.199 0.000 2.160 118 G HA2 -0.293 3.668 3.960 0.000 0.000 0.251 118 G HA3 -0.293 3.668 3.960 0.000 0.000 0.251 118 G C 0.358 175.217 174.900 -0.069 0.000 1.008 118 G CA 0.386 45.396 45.100 -0.150 0.000 0.724 118 G HN 0.524 nan 8.290 nan 0.000 0.514 119 H N -1.584 117.303 119.070 -0.304 0.000 2.567 119 H HA 0.550 5.106 4.556 0.000 0.000 0.345 119 H C -0.432 174.723 175.328 -0.288 0.000 1.169 119 H CA -0.927 54.934 56.048 -0.312 0.000 1.227 119 H CB 1.156 30.687 29.762 -0.384 0.000 1.607 119 H HN 0.159 nan 8.280 nan 0.000 0.534 120 Y N 0.897 121.216 120.300 0.031 0.000 2.320 120 Y HA 0.101 4.651 4.550 0.000 0.000 0.324 120 Y C 0.910 176.862 175.900 0.086 0.000 1.190 120 Y CA -0.618 57.511 58.100 0.047 0.000 1.215 120 Y CB 1.227 39.680 38.460 -0.013 0.000 1.221 120 Y HN 0.545 nan 8.280 nan 0.000 0.486 121 T N 0.580 115.347 114.554 0.355 0.000 2.909 121 T HA 0.578 4.928 4.350 0.000 0.000 0.286 121 T C -0.507 174.449 174.700 0.426 0.000 1.002 121 T CA -0.957 61.365 62.100 0.370 0.000 1.074 121 T CB 1.273 70.410 68.868 0.449 0.000 0.984 121 T HN 0.611 nan 8.240 nan 0.000 0.495 122 Q N 0.995 121.054 119.800 0.432 0.000 2.484 122 Q HA 0.330 4.670 4.340 0.000 0.000 0.285 122 Q C -0.679 175.633 176.000 0.519 0.000 1.097 122 Q CA -0.856 55.194 55.803 0.410 0.000 0.802 122 Q CB 2.323 31.257 28.738 0.327 0.000 1.444 122 Q HN 0.850 nan 8.270 nan 0.000 0.429 123 N N 1.278 120.172 118.700 0.323 0.000 2.555 123 N HA 0.091 4.831 4.740 0.000 0.000 0.244 123 N C -1.546 174.109 175.510 0.240 0.000 1.114 123 N CA 0.029 53.188 53.050 0.181 0.000 0.963 123 N CB 0.343 38.564 38.487 -0.444 0.000 1.276 123 N HN 0.410 nan 8.380 nan 0.000 0.510 124 Y N 2.459 122.915 120.300 0.259 0.000 2.323 124 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 124 Y C -0.382 175.661 175.900 0.238 0.000 1.092 124 Y CA -0.157 58.051 58.100 0.179 0.000 1.150 124 Y CB 1.584 40.107 38.460 0.104 0.000 1.200 124 Y HN 0.235 nan 8.280 nan 0.000 0.472 125 T N 5.339 119.667 114.554 -0.377 0.000 2.848 125 T HA 0.388 4.739 4.350 0.000 0.000 0.285 125 T C -0.713 173.776 174.700 -0.351 0.000 0.995 125 T CA -0.619 61.388 62.100 -0.155 0.000 0.970 125 T CB 1.180 69.995 68.868 -0.089 0.000 0.976 125 T HN 0.415 nan 8.240 nan 0.000 0.441 126 V N 2.246 122.154 119.914 -0.009 0.000 2.804 126 V HA 0.520 4.640 4.120 0.000 0.000 0.360 126 V C 1.193 177.340 176.094 0.089 0.000 1.282 126 V CA -0.157 62.147 62.300 0.007 0.000 1.274 126 V CB -0.557 31.355 31.823 0.150 0.000 1.415 126 V HN 1.311 nan 8.190 nan 0.000 0.610 127 G N 1.055 109.889 108.800 0.056 0.000 2.726 127 G HA2 0.178 4.139 3.960 0.000 0.000 0.261 127 G HA3 0.178 4.139 3.960 0.000 0.000 0.261 127 G C 0.851 175.822 174.900 0.118 0.000 1.352 127 G CA -0.055 45.086 45.100 0.069 0.000 0.906 127 G HN 1.761 nan 8.290 nan 0.000 0.566 128 G N -1.203 107.649 108.800 0.086 0.000 2.634 128 G HA2 -0.071 3.889 3.960 0.000 0.000 0.318 128 G HA3 -0.071 3.889 3.960 0.000 0.000 0.318 128 G C 1.899 176.842 174.900 0.072 0.000 1.207 128 G CA 2.926 48.076 45.100 0.083 0.000 0.987 128 G HN 2.568 nan 8.290 nan 0.000 0.547 129 S N -0.606 115.126 115.700 0.054 0.000 2.470 129 S HA 0.355 4.825 4.470 0.000 0.000 0.222 129 S C 1.155 175.690 174.600 -0.109 0.000 1.024 129 S CA 0.856 59.013 58.200 -0.073 0.000 0.931 129 S CB 0.130 63.202 63.200 -0.214 0.000 0.791 129 S HN 0.497 nan 8.310 nan 0.000 0.513 130 F N 3.361 123.299 119.950 -0.021 0.000 2.652 130 F HA 0.422 4.949 4.527 0.000 0.000 0.352 130 F C -0.427 175.513 175.800 0.234 0.000 1.259 130 F CA -0.526 57.455 58.000 -0.031 0.000 1.249 130 F CB 0.170 39.047 39.000 -0.204 0.000 1.628 130 F HN -0.071 nan 8.300 nan 0.000 0.654 131 V N 1.114 121.294 119.914 0.442 0.000 2.384 131 V HA 0.290 4.410 4.120 0.000 0.000 0.287 131 V C 0.325 176.495 176.094 0.126 0.000 1.020 131 V CA -1.122 61.326 62.300 0.247 0.000 0.850 131 V CB 1.225 33.122 31.823 0.123 0.000 0.987 131 V HN 0.633 nan 8.190 nan 0.000 0.436 132 S N 3.258 119.048 115.700 0.149 0.000 3.697 132 S HA -0.177 4.293 4.470 0.000 0.000 0.388 132 S C -0.539 174.118 174.600 0.095 0.000 0.941 132 S CA 0.589 58.850 58.200 0.102 0.000 1.247 132 S CB -1.332 61.885 63.200 0.029 0.000 0.904 132 S HN 0.693 nan 8.310 nan 0.000 0.518 133 Y N -0.494 120.078 120.300 0.453 0.000 2.468 133 Y HA 0.621 5.171 4.550 0.000 0.000 0.342 133 Y C 0.247 176.519 175.900 0.619 0.000 1.021 133 Y CA -1.199 57.182 58.100 0.467 0.000 1.079 133 Y CB 0.856 39.568 38.460 0.419 0.000 1.226 133 Y HN 0.335 nan 8.280 nan 0.000 0.460 134 L N 4.125 125.696 121.223 0.580 0.000 2.477 134 L HA 0.195 4.535 4.340 0.000 0.000 0.272 134 L C -1.268 175.938 176.870 0.560 0.000 1.157 134 L CA 0.446 55.587 54.840 0.502 0.000 0.889 134 L CB -0.586 41.600 42.059 0.211 0.000 1.158 134 L HN 0.526 nan 8.230 nan 0.000 0.473 135 F N 4.646 124.727 119.950 0.217 0.000 2.574 135 F HA 0.641 5.169 4.527 0.000 0.000 0.313 135 F C -0.194 175.550 175.800 -0.093 0.000 1.130 135 F CA -0.872 57.047 58.000 -0.135 0.000 0.936 135 F CB 1.487 40.119 39.000 -0.614 0.000 1.219 135 F HN 0.530 nan 8.300 nan 0.000 0.445 136 A N 5.815 128.341 122.820 -0.490 0.000 2.922 136 A HA 0.217 4.537 4.320 0.000 0.000 0.298 136 A C 1.243 178.544 177.584 -0.472 0.000 1.588 136 A CA -0.141 51.692 52.037 -0.340 0.000 1.288 136 A CB -0.357 18.384 19.000 -0.432 0.000 1.130 136 A HN 0.929 nan 8.150 nan 0.000 0.557 137 E N 1.537 121.599 120.200 -0.229 0.000 2.017 137 E HA -0.103 4.248 4.350 0.000 0.000 0.193 137 E C 0.798 177.199 176.600 -0.333 0.000 0.997 137 E CA 1.771 58.093 56.400 -0.129 0.000 0.804 137 E CB 0.137 29.872 29.700 0.059 0.000 0.757 137 E HN 0.822 nan 8.360 nan 0.000 0.448 138 S N -2.050 113.351 115.700 -0.500 0.000 2.683 138 S HA 0.139 4.609 4.470 0.000 0.000 0.269 138 S C 0.318 174.620 174.600 -0.496 0.000 1.165 138 S CA -0.086 57.556 58.200 -0.930 0.000 0.840 138 S CB 0.855 63.828 63.200 -0.377 0.000 1.169 138 S HN 0.096 nan 8.310 nan 0.000 0.490 139 S N -0.690 114.806 115.700 -0.340 0.000 2.650 139 S HA 0.251 4.721 4.470 0.000 0.000 0.219 139 S C 0.121 174.806 174.600 0.141 0.000 0.960 139 S CA -0.035 58.128 58.200 -0.063 0.000 0.925 139 S CB -0.576 62.594 63.200 -0.049 0.000 0.775 139 S HN 0.604 nan 8.310 nan 0.000 0.525 140 Q N 0.784 120.638 119.800 0.091 0.000 2.256 140 Q HA 0.605 4.945 4.340 0.000 0.000 0.257 140 Q C -0.723 175.261 176.000 -0.027 0.000 0.936 140 Q CA -0.581 55.255 55.803 0.054 0.000 0.903 140 Q CB 1.263 29.994 28.738 -0.011 0.000 1.263 140 Q HN 0.275 nan 8.270 nan 0.000 0.440 141 I N 1.832 122.295 120.570 -0.179 0.000 2.752 141 I HA -0.091 4.080 4.170 0.000 0.000 0.287 141 I C 0.216 176.201 176.117 -0.219 0.000 1.188 141 I CA 0.428 61.495 61.300 -0.390 0.000 1.427 141 I CB 0.345 38.158 38.000 -0.312 0.000 1.365 141 I HN 0.541 nan 8.210 nan 0.000 0.585 142 D N 3.536 123.801 120.400 -0.225 0.000 2.308 142 D HA 0.142 4.782 4.640 0.000 0.000 0.251 142 D C 0.974 177.205 176.300 -0.116 0.000 1.127 142 D CA -0.043 53.880 54.000 -0.129 0.000 0.876 142 D CB 1.116 41.852 40.800 -0.107 0.000 1.176 142 D HN 0.612 nan 8.370 nan 0.000 0.446 143 T N 2.261 116.768 114.554 -0.077 0.000 2.720 143 T HA -0.055 4.295 4.350 0.000 0.000 0.268 143 T C 1.659 176.317 174.700 -0.070 0.000 1.037 143 T CA 1.279 63.339 62.100 -0.066 0.000 1.144 143 T CB -0.270 68.571 68.868 -0.045 0.000 0.864 143 T HN 0.587 nan 8.240 nan 0.000 0.444 144 G N 0.157 108.916 108.800 -0.068 0.000 3.088 144 G HA2 0.245 4.206 3.960 0.000 0.000 0.212 144 G HA3 0.245 4.206 3.960 0.000 0.000 0.212 144 G C 0.477 175.321 174.900 -0.093 0.000 1.173 144 G CA 0.263 45.322 45.100 -0.069 0.000 0.779 144 G HN 0.363 nan 8.290 nan 0.000 0.540 145 S N -0.825 114.802 115.700 -0.122 0.000 3.682 145 S HA -0.164 4.306 4.470 0.000 0.000 0.354 145 S C 1.371 175.851 174.600 -0.199 0.000 1.034 145 S CA 1.063 59.162 58.200 -0.169 0.000 1.084 145 S CB -1.145 61.970 63.200 -0.141 0.000 0.903 145 S HN 0.686 nan 8.310 nan 0.000 0.470 146 K N 0.470 120.768 120.400 -0.170 0.000 2.444 146 K HA -0.016 4.304 4.320 0.000 0.000 0.193 146 K C 1.002 177.463 176.600 -0.231 0.000 1.024 146 K CA 0.948 57.136 56.287 -0.165 0.000 1.077 146 K CB 0.020 32.477 32.500 -0.072 0.000 0.833 146 K HN 0.631 nan 8.250 nan 0.000 0.517 147 D N -0.338 119.859 120.400 -0.339 0.000 2.363 147 D HA 0.006 4.646 4.640 0.000 0.000 0.214 147 D C 0.121 175.839 176.300 -0.970 0.000 1.093 147 D CA -0.152 53.544 54.000 -0.506 0.000 0.837 147 D CB 0.170 40.805 40.800 -0.275 0.000 0.948 147 D HN -0.241 nan 8.370 nan 0.000 0.507 148 V N 1.381 120.774 119.914 -0.868 0.000 2.394 148 V HA 0.392 4.512 4.120 0.000 0.000 0.282 148 V C -0.813 174.754 176.094 -0.878 0.000 1.031 148 V CA -0.567 61.270 62.300 -0.771 0.000 0.881 148 V CB 0.758 32.322 31.823 -0.432 0.000 0.982 148 V HN -0.067 nan 8.190 nan 0.000 0.451 149 F N 2.782 122.597 119.950 -0.226 0.000 2.561 149 F HA 0.583 5.110 4.527 0.000 0.000 0.321 149 F C 0.279 175.896 175.800 -0.306 0.000 1.065 149 F CA -1.039 56.840 58.000 -0.202 0.000 0.934 149 F CB 1.317 40.310 39.000 -0.011 0.000 1.215 149 F HN 0.401 nan 8.300 nan 0.000 0.471 150 H N 1.610 120.830 119.070 0.250 0.000 2.519 150 H HA 0.470 5.026 4.556 0.000 0.000 0.316 150 H C -0.743 174.714 175.328 0.216 0.000 1.065 150 H CA -0.486 55.665 56.048 0.172 0.000 1.264 150 H CB 1.742 31.566 29.762 0.103 0.000 1.413 150 H HN 0.268 nan 8.280 nan 0.000 0.465 151 V N 6.201 126.289 119.914 0.289 0.000 2.432 151 V HA 0.261 4.381 4.120 0.000 0.000 0.275 151 V C 0.653 176.908 176.094 0.269 0.000 1.043 151 V CA -0.393 62.067 62.300 0.266 0.000 0.925 151 V CB 0.937 32.904 31.823 0.240 0.000 0.985 151 V HN 0.560 nan 8.190 nan 0.000 0.466 152 I N 3.314 124.067 120.570 0.305 0.000 2.466 152 I HA 0.347 4.517 4.170 0.000 0.000 0.289 152 I C -0.477 175.828 176.117 0.313 0.000 1.026 152 I CA -0.606 60.887 61.300 0.322 0.000 1.078 152 I CB 2.073 40.338 38.000 0.442 0.000 1.249 152 I HN 0.515 nan 8.210 nan 0.000 0.429 153 D N 5.686 126.249 120.400 0.270 0.000 2.343 153 D HA -0.063 4.577 4.640 0.000 0.000 0.255 153 D C 0.710 177.186 176.300 0.293 0.000 1.187 153 D CA 0.039 54.190 54.000 0.250 0.000 0.875 153 D CB 1.032 41.938 40.800 0.176 0.000 1.136 153 D HN 0.619 nan 8.370 nan 0.000 0.469 154 W N 5.676 127.029 121.300 0.088 0.000 2.363 154 W HA -0.188 4.472 4.660 0.000 0.000 0.296 154 W C 1.681 178.219 176.519 0.031 0.000 1.212 154 W CA 0.928 58.297 57.345 0.039 0.000 1.260 154 W CB 0.248 29.742 29.460 0.058 0.000 1.131 154 W HN 0.528 nan 8.180 nan 0.000 0.530 155 K N 0.766 121.180 120.400 0.024 0.000 2.211 155 K HA -0.162 4.158 4.320 0.000 0.000 0.203 155 K C 1.860 178.378 176.600 -0.138 0.000 1.050 155 K CA 1.872 58.112 56.287 -0.079 0.000 0.945 155 K CB -0.972 31.546 32.500 0.030 0.000 0.732 155 K HN 0.085 nan 8.250 nan 0.000 0.451 156 S N 1.094 116.744 115.700 -0.084 0.000 2.474 156 S HA -0.092 4.379 4.470 0.000 0.000 0.235 156 S C 1.909 176.390 174.600 -0.200 0.000 0.997 156 S CA 0.524 58.684 58.200 -0.068 0.000 0.949 156 S CB -0.517 62.732 63.200 0.082 0.000 0.766 156 S HN 0.459 nan 8.310 nan 0.000 0.517 157 I N -0.448 119.820 120.570 -0.503 0.000 2.830 157 I HA 0.073 4.243 4.170 0.000 0.000 0.263 157 I C 0.307 175.865 176.117 -0.930 0.000 1.230 157 I CA 0.898 61.672 61.300 -0.877 0.000 1.480 157 I CB -0.035 37.201 38.000 -1.272 0.000 1.095 157 I HN 0.233 nan 8.210 nan 0.000 0.455 158 F N 0.599 120.239 119.950 -0.517 0.000 2.647 158 F HA 0.341 4.868 4.527 0.000 0.000 0.300 158 F C 0.580 175.913 175.800 -0.779 0.000 1.106 158 F CA -0.266 57.395 58.000 -0.566 0.000 1.313 158 F CB -0.085 38.649 39.000 -0.443 0.000 1.007 158 F HN -0.001 nan 8.300 nan 0.000 0.536 159 Q N 0.053 119.482 119.800 -0.619 0.000 2.309 159 Q HA 0.536 4.876 4.340 0.000 0.000 0.264 159 Q C -1.225 174.379 176.000 -0.660 0.000 1.008 159 Q CA -0.687 54.774 55.803 -0.569 0.000 0.853 159 Q CB 2.385 30.988 28.738 -0.224 0.000 1.314 159 Q HN -0.009 nan 8.270 nan 0.000 0.448 160 F N 0.698 120.658 119.950 0.018 0.000 2.556 160 F HA 0.491 5.019 4.527 0.000 0.000 0.327 160 F C -1.969 173.815 175.800 -0.026 0.000 1.059 160 F CA -2.863 55.137 58.000 0.001 0.000 0.953 160 F CB 0.252 39.252 39.000 0.000 0.000 1.227 160 F HN 0.329 nan 8.300 nan 0.000 0.478 161 P HA 0.116 nan 4.420 nan 0.000 0.265 161 P C -0.674 176.614 177.300 -0.020 0.000 1.193 161 P CA -0.167 62.956 63.100 0.038 0.000 0.765 161 P CB 0.566 32.268 31.700 0.004 0.000 0.823 162 K N 1.676 122.045 120.400 -0.052 0.000 2.117 162 K HA 0.627 4.947 4.320 0.000 0.000 0.240 162 K C 0.934 177.427 176.600 -0.178 0.000 1.031 162 K CA 0.740 56.963 56.287 -0.106 0.000 0.909 162 K CB -0.089 32.369 32.500 -0.070 0.000 1.097 162 K HN 0.696 nan 8.250 nan 0.000 0.492 163 G N -0.410 108.226 108.800 -0.274 0.000 2.645 163 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 163 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 163 G C -1.003 173.641 174.900 -0.427 0.000 1.322 163 G CA -0.187 44.641 45.100 -0.454 0.000 0.898 163 G HN 0.369 nan 8.290 nan 0.000 0.573 164 Y N -0.212 120.031 120.300 -0.095 0.000 2.511 164 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 164 Y C 1.296 177.119 175.900 -0.130 0.000 1.177 164 Y CA 0.096 58.131 58.100 -0.108 0.000 1.422 164 Y CB 0.580 38.983 38.460 -0.096 0.000 1.271 164 Y HN 1.215 nan 8.280 nan 0.000 0.550 165 V N -0.742 119.182 119.914 0.017 0.000 3.216 165 V HA 0.859 4.979 4.120 0.000 0.000 0.302 165 V C -0.697 175.304 176.094 -0.154 0.000 1.286 165 V CA -0.569 61.647 62.300 -0.139 0.000 1.048 165 V CB 1.950 33.605 31.823 -0.279 0.000 1.081 165 V HN 0.783 nan 8.190 nan 0.000 0.442 166 T N 0.493 114.881 114.554 -0.277 0.000 2.742 166 T HA 0.871 5.221 4.350 0.000 0.000 0.282 166 T C -1.935 172.505 174.700 -0.433 0.000 1.025 166 T CA -0.457 61.561 62.100 -0.137 0.000 1.020 166 T CB 1.623 70.461 68.868 -0.050 0.000 1.317 166 T HN 0.710 nan 8.240 nan 0.000 0.538 167 F N 1.283 121.379 119.950 0.243 0.000 2.569 167 F HA 0.561 5.088 4.527 0.000 0.000 0.312 167 F C -0.018 176.050 175.800 0.447 0.000 1.109 167 F CA -0.948 57.221 58.000 0.282 0.000 0.919 167 F CB 2.040 41.193 39.000 0.256 0.000 1.211 167 F HN 0.322 nan 8.300 nan 0.000 0.446 168 K N 1.970 122.690 120.400 0.533 0.000 2.265 168 K HA 0.679 4.999 4.320 0.000 0.000 0.267 168 K C 0.165 176.902 176.600 0.228 0.000 0.994 168 K CA -0.431 56.099 56.287 0.405 0.000 0.860 168 K CB 1.290 33.961 32.500 0.286 0.000 1.099 168 K HN 0.855 nan 8.250 nan 0.000 0.448 169 G N 1.713 110.534 108.800 0.035 0.000 2.563 169 G HA2 -0.040 3.920 3.960 0.000 0.000 0.283 169 G HA3 -0.040 3.920 3.960 0.000 0.000 0.283 169 G C 0.572 175.311 174.900 -0.267 0.000 1.309 169 G CA -0.556 44.234 45.100 -0.516 0.000 1.022 169 G HN 0.861 nan 8.290 nan 0.000 0.501 170 N N -0.370 118.155 118.700 -0.292 0.000 2.461 170 N HA -0.089 4.651 4.740 0.000 0.000 0.188 170 N C 0.729 176.160 175.510 -0.133 0.000 1.134 170 N CA 0.476 53.429 53.050 -0.162 0.000 0.878 170 N CB -0.115 38.290 38.487 -0.136 0.000 0.972 170 N HN 0.486 nan 8.380 nan 0.000 0.456 171 N N -0.531 118.074 118.700 -0.158 0.000 2.238 171 N HA 0.146 4.886 4.740 0.000 0.000 0.222 171 N C 1.045 176.503 175.510 -0.086 0.000 1.133 171 N CA 0.258 53.249 53.050 -0.098 0.000 0.854 171 N CB -0.269 38.173 38.487 -0.075 0.000 1.041 171 N HN 0.215 nan 8.380 nan 0.000 0.510 172 G N 0.248 108.987 108.800 -0.102 0.000 2.196 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 172 G C -0.113 174.664 174.900 -0.204 0.000 0.975 172 G CA 0.557 45.584 45.100 -0.121 0.000 0.648 172 G HN 0.411 nan 8.290 nan 0.000 0.538 173 K N -0.273 120.052 120.400 -0.125 0.000 2.095 173 K HA 0.588 4.908 4.320 0.000 0.000 0.252 173 K C -0.188 176.421 176.600 0.016 0.000 0.977 173 K CA -0.854 55.367 56.287 -0.110 0.000 0.900 173 K CB 0.799 33.349 32.500 0.083 0.000 1.060 173 K HN 0.129 nan 8.250 nan 0.000 0.449 174 Y N 0.481 120.966 120.300 0.308 0.000 2.301 174 Y HA 0.230 4.781 4.550 0.000 0.000 0.325 174 Y C 0.492 176.555 175.900 0.273 0.000 1.203 174 Y CA -0.938 57.339 58.100 0.295 0.000 1.255 174 Y CB 0.484 39.052 38.460 0.180 0.000 1.232 174 Y HN 0.331 nan 8.280 nan 0.000 0.501 175 L N 2.753 124.189 121.223 0.355 0.000 2.281 175 L HA 0.680 5.020 4.340 0.000 0.000 0.285 175 L C 0.204 177.123 176.870 0.082 0.000 1.074 175 L CA 0.422 55.252 54.840 -0.017 0.000 0.817 175 L CB -0.045 41.873 42.059 -0.234 0.000 1.168 175 L HN 0.732 nan 8.230 nan 0.000 0.434 176 G N 3.697 112.437 108.800 -0.100 0.000 2.642 176 G HA2 0.559 4.520 3.960 0.000 0.000 0.293 176 G HA3 0.559 4.520 3.960 0.000 0.000 0.293 176 G C -1.389 173.426 174.900 -0.143 0.000 1.341 176 G CA -0.746 44.137 45.100 -0.361 0.000 0.916 176 G HN 0.420 nan 8.290 nan 0.000 0.474 177 V N 0.609 120.422 119.914 -0.169 0.000 2.715 177 V HA 0.462 4.583 4.120 0.000 0.000 0.299 177 V C 0.250 176.349 176.094 0.009 0.000 1.054 177 V CA 0.133 62.402 62.300 -0.051 0.000 1.077 177 V CB 1.020 32.839 31.823 -0.007 0.000 0.972 177 V HN 0.649 nan 8.190 nan 0.000 0.484 178 I N 2.756 123.329 120.570 0.005 0.000 2.710 178 I HA 0.313 4.483 4.170 0.000 0.000 0.290 178 I C -0.268 175.815 176.117 -0.057 0.000 1.318 178 I CA -0.031 61.264 61.300 -0.008 0.000 1.045 178 I CB 2.267 40.260 38.000 -0.012 0.000 1.307 178 I HN 0.626 nan 8.210 nan 0.000 0.424 179 T N 8.040 122.562 114.554 -0.053 0.000 2.723 179 T HA 0.527 4.877 4.350 0.000 0.000 0.297 179 T C -0.172 174.437 174.700 -0.151 0.000 0.925 179 T CA 0.083 62.141 62.100 -0.069 0.000 1.030 179 T CB 0.008 68.861 68.868 -0.026 0.000 0.905 179 T HN 0.264 nan 8.240 nan 0.000 0.502 180 I N 4.032 124.463 120.570 -0.232 0.000 2.410 180 I HA 0.280 4.450 4.170 0.000 0.000 0.286 180 I C -0.081 175.842 176.117 -0.325 0.000 1.009 180 I CA -0.809 60.242 61.300 -0.416 0.000 1.111 180 I CB 1.276 38.775 38.000 -0.834 0.000 1.262 180 I HN 0.551 nan 8.210 nan 0.000 0.443 181 N N 4.826 123.401 118.700 -0.207 0.000 2.747 181 N HA -0.254 4.487 4.740 0.000 0.000 0.249 181 N C 0.681 176.191 175.510 0.001 0.000 1.107 181 N CA 1.339 54.350 53.050 -0.066 0.000 0.707 181 N CB -0.844 37.658 38.487 0.026 0.000 1.054 181 N HN 0.849 nan 8.380 nan 0.000 0.555 182 Q N -2.361 117.428 119.800 -0.019 0.000 2.347 182 Q HA -0.145 4.195 4.340 0.000 0.000 0.159 182 Q C -0.886 175.132 176.000 0.029 0.000 0.568 182 Q CA 1.509 57.318 55.803 0.011 0.000 1.340 182 Q CB -1.057 27.698 28.738 0.028 0.000 1.236 182 Q HN 0.629 nan 8.270 nan 0.000 0.988 183 L N 2.841 124.086 121.223 0.036 0.000 2.265 183 L HA 0.458 4.798 4.340 0.000 0.000 0.288 183 L C -1.932 174.952 176.870 0.024 0.000 1.058 183 L CA -1.810 53.068 54.840 0.064 0.000 0.809 183 L CB 0.804 42.948 42.059 0.142 0.000 1.179 183 L HN 0.008 nan 8.230 nan 0.000 0.429 184 P HA 0.124 nan 4.420 nan 0.000 0.268 184 P C -0.399 176.911 177.300 0.017 0.000 1.541 184 P CA -0.270 62.850 63.100 0.032 0.000 1.093 184 P CB 0.329 32.066 31.700 0.063 0.000 1.551 185 C N 3.486 122.768 119.300 -0.030 0.000 2.478 185 C HA 0.528 4.988 4.460 0.000 0.000 0.379 185 C C 0.714 175.642 174.990 -0.103 0.000 1.470 185 C CA -0.502 58.479 59.018 -0.061 0.000 2.066 185 C CB 0.238 27.906 27.740 -0.119 0.000 2.001 185 C HN 0.405 nan 8.230 nan 0.000 0.550 186 L N 1.338 122.465 121.223 -0.160 0.000 2.376 186 L HA 0.516 4.856 4.340 0.000 0.000 0.275 186 L C -0.402 176.339 176.870 -0.216 0.000 0.987 186 L CA 0.123 54.812 54.840 -0.251 0.000 0.828 186 L CB 1.123 42.864 42.059 -0.531 0.000 1.249 186 L HN 0.699 nan 8.230 nan 0.000 0.409 187 Q N 2.595 122.307 119.800 -0.146 0.000 2.375 187 Q HA 0.460 4.800 4.340 0.000 0.000 0.271 187 Q C -1.517 174.457 176.000 -0.043 0.000 1.074 187 Q CA -0.752 55.011 55.803 -0.068 0.000 0.808 187 Q CB 2.025 30.765 28.738 0.002 0.000 1.327 187 Q HN 0.470 nan 8.270 nan 0.000 0.441 188 F N 2.466 122.488 119.950 0.120 0.000 2.567 188 F HA 0.391 4.918 4.527 0.000 0.000 0.352 188 F C 1.042 176.900 175.800 0.096 0.000 1.229 188 F CA 0.113 58.194 58.000 0.135 0.000 1.228 188 F CB 1.100 40.157 39.000 0.094 0.000 1.568 188 F HN 0.736 nan 8.300 nan 0.000 0.634 189 G N 1.440 110.396 108.800 0.259 0.000 4.956 189 G HA2 0.143 4.103 3.960 0.000 0.000 0.263 189 G HA3 0.143 4.103 3.960 0.000 0.000 0.263 189 G C -0.850 173.998 174.900 -0.086 0.000 0.958 189 G CA -0.019 45.110 45.100 0.049 0.000 0.749 189 G HN 0.256 nan 8.290 nan 0.000 0.356 190 Y N 0.661 121.003 120.300 0.070 0.000 2.446 190 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 190 Y C 0.450 176.418 175.900 0.114 0.000 1.055 190 Y CA -1.204 56.950 58.100 0.090 0.000 1.101 190 Y CB 2.043 40.581 38.460 0.132 0.000 1.221 190 Y HN 0.040 nan 8.280 nan 0.000 0.460 191 D N 0.036 120.585 120.400 0.249 0.000 2.433 191 D HA 0.009 4.649 4.640 0.000 0.000 0.211 191 D C -0.337 176.173 176.300 0.349 0.000 1.114 191 D CA 0.306 54.425 54.000 0.198 0.000 0.837 191 D CB 0.562 41.412 40.800 0.083 0.000 0.984 191 D HN 0.302 nan 8.370 nan 0.000 0.505 192 N N 1.202 120.111 118.700 0.349 0.000 2.476 192 N HA 0.143 4.883 4.740 0.000 0.000 0.257 192 N C 0.608 176.179 175.510 0.102 0.000 0.970 192 N CA -0.362 52.814 53.050 0.210 0.000 0.938 192 N CB 1.436 40.001 38.487 0.130 0.000 1.144 192 N HN -0.220 nan 8.380 nan 0.000 0.500 193 L N 2.469 123.659 121.223 -0.055 0.000 2.456 193 L HA 0.076 4.416 4.340 0.000 0.000 0.224 193 L C 1.766 178.533 176.870 -0.173 0.000 1.148 193 L CA 0.738 55.405 54.840 -0.287 0.000 0.825 193 L CB -0.311 41.525 42.059 -0.372 0.000 0.937 193 L HN 0.594 nan 8.230 nan 0.000 0.450 194 N N -0.802 117.844 118.700 -0.090 0.000 2.398 194 N HA -0.069 4.671 4.740 0.000 0.000 0.188 194 N C 0.174 175.631 175.510 -0.089 0.000 1.122 194 N CA 0.147 53.147 53.050 -0.085 0.000 0.866 194 N CB 0.134 38.592 38.487 -0.049 0.000 0.970 194 N HN 0.276 nan 8.380 nan 0.000 0.462 195 D N 1.634 121.983 120.400 -0.084 0.000 2.371 195 D HA 0.046 4.687 4.640 0.000 0.000 0.256 195 D C -1.341 174.842 176.300 -0.194 0.000 1.193 195 D CA -1.638 52.303 54.000 -0.097 0.000 0.881 195 D CB 1.589 42.369 40.800 -0.033 0.000 1.143 195 D HN 0.130 nan 8.370 nan 0.000 0.473 196 P HA -0.135 nan 4.420 nan 0.000 0.221 196 P C 0.724 177.865 177.300 -0.266 0.000 1.145 196 P CA 0.922 63.920 63.100 -0.169 0.000 0.795 196 P CB 0.420 32.111 31.700 -0.014 0.000 0.775 197 K N -0.512 119.590 120.400 -0.496 0.000 2.288 197 K HA 0.021 4.341 4.320 0.000 0.000 0.201 197 K C 1.871 178.120 176.600 -0.584 0.000 1.048 197 K CA 0.417 56.291 56.287 -0.688 0.000 0.956 197 K CB -0.279 31.750 32.500 -0.786 0.000 0.746 197 K HN 0.005 nan 8.250 nan 0.000 0.461 198 V N 1.266 120.843 119.914 -0.560 0.000 3.461 198 V HA 0.056 4.176 4.120 0.000 0.000 0.267 198 V C 0.457 176.341 176.094 -0.350 0.000 1.186 198 V CA 0.222 62.257 62.300 -0.441 0.000 1.154 198 V CB -0.143 31.465 31.823 -0.358 0.000 0.802 198 V HN 0.203 nan 8.190 nan 0.000 0.474 199 A N 0.222 122.787 122.820 -0.425 0.000 2.328 199 A HA 0.588 4.908 4.320 0.000 0.000 0.284 199 A C -0.163 177.137 177.584 -0.473 0.000 1.160 199 A CA -0.145 51.687 52.037 -0.342 0.000 0.818 199 A CB 0.056 18.861 19.000 -0.324 0.000 1.087 199 A HN 0.597 nan 8.150 nan 0.000 0.504 200 H N 0.766 119.894 119.070 0.097 0.000 2.941 200 H HA 0.543 5.099 4.556 0.000 0.000 0.344 200 H C -1.108 174.227 175.328 0.012 0.000 1.235 200 H CA -0.626 55.487 56.048 0.110 0.000 1.149 200 H CB 1.650 31.548 29.762 0.227 0.000 1.885 200 H HN 0.755 nan 8.280 nan 0.000 0.558 201 Q N 1.040 120.845 119.800 0.007 0.000 2.305 201 Q HA 0.460 4.801 4.340 0.000 0.000 0.271 201 Q C -0.950 174.747 176.000 -0.505 0.000 1.046 201 Q CA -0.478 55.148 55.803 -0.295 0.000 0.798 201 Q CB 3.323 31.828 28.738 -0.389 0.000 1.286 201 Q HN 0.360 nan 8.270 nan 0.000 0.435 202 M N 2.336 121.621 119.600 -0.525 0.000 2.336 202 M HA 0.555 5.035 4.480 0.000 0.000 0.342 202 M C -1.254 174.762 176.300 -0.473 0.000 1.128 202 M CA -0.404 54.669 55.300 -0.378 0.000 1.016 202 M CB 1.094 33.611 32.600 -0.139 0.000 1.665 202 M HN 0.458 nan 8.290 nan 0.000 0.445 203 F N 1.584 121.596 119.950 0.103 0.000 2.518 203 F HA 0.570 5.097 4.527 0.000 0.000 0.323 203 F C -0.397 175.478 175.800 0.125 0.000 1.129 203 F CA -1.037 57.033 58.000 0.116 0.000 0.920 203 F CB 1.304 40.387 39.000 0.138 0.000 1.160 203 F HN 0.136 nan 8.300 nan 0.000 0.440 204 V N 2.170 122.251 119.914 0.279 0.000 2.481 204 V HA 0.547 4.667 4.120 0.000 0.000 0.286 204 V C 0.232 176.416 176.094 0.151 0.000 1.042 204 V CA -0.697 61.725 62.300 0.204 0.000 0.928 204 V CB 1.586 33.500 31.823 0.152 0.000 0.986 204 V HN 0.893 nan 8.190 nan 0.000 0.462 205 T N 0.283 114.903 114.554 0.110 0.000 2.923 205 T HA 0.277 4.627 4.350 0.000 0.000 0.281 205 T C 1.292 176.014 174.700 0.037 0.000 0.995 205 T CA 0.069 62.207 62.100 0.064 0.000 0.985 205 T CB 1.411 70.303 68.868 0.040 0.000 1.114 205 T HN 0.723 nan 8.240 nan 0.000 0.548 206 S N 0.660 116.372 115.700 0.018 0.000 2.442 206 S HA -0.182 4.288 4.470 0.000 0.000 0.236 206 S C 1.440 176.037 174.600 -0.006 0.000 1.007 206 S CA 1.110 59.313 58.200 0.004 0.000 0.965 206 S CB -1.060 62.140 63.200 -0.000 0.000 0.773 206 S HN 0.931 nan 8.310 nan 0.000 0.504 207 N N 0.653 119.351 118.700 -0.003 0.000 2.398 207 N HA 0.360 5.101 4.740 0.000 0.000 0.188 207 N C 1.255 176.758 175.510 -0.012 0.000 1.122 207 N CA 0.621 53.664 53.050 -0.012 0.000 0.866 207 N CB -0.086 38.393 38.487 -0.013 0.000 0.970 207 N HN 0.482 nan 8.380 nan 0.000 0.462 208 G N -0.580 108.221 108.800 0.002 0.000 2.258 208 G HA2 -0.317 3.643 3.960 0.000 0.000 0.233 208 G HA3 -0.317 3.643 3.960 0.000 0.000 0.233 208 G C 0.360 175.292 174.900 0.054 0.000 1.006 208 G CA 0.331 45.435 45.100 0.008 0.000 0.620 208 G HN 0.764 nan 8.290 nan 0.000 0.511 209 T N -0.058 114.528 114.554 0.053 0.000 2.860 209 T HA 0.641 4.991 4.350 0.000 0.000 0.299 209 T C 0.323 175.105 174.700 0.137 0.000 1.045 209 T CA 0.068 62.217 62.100 0.082 0.000 1.071 209 T CB 1.896 70.788 68.868 0.039 0.000 0.985 209 T HN 0.623 nan 8.240 nan 0.000 0.537 210 I N 1.085 121.772 120.570 0.196 0.000 2.569 210 I HA 0.524 4.694 4.170 0.000 0.000 0.296 210 I C -0.052 176.244 176.117 0.299 0.000 1.028 210 I CA -1.001 60.443 61.300 0.239 0.000 1.082 210 I CB 2.109 40.245 38.000 0.227 0.000 1.264 210 I HN 1.037 nan 8.210 nan 0.000 0.429 211 C N 4.603 124.087 119.300 0.306 0.000 2.547 211 C HA 0.800 5.261 4.460 0.000 0.000 0.313 211 C C -0.596 174.624 174.990 0.383 0.000 1.191 211 C CA -0.920 58.328 59.018 0.383 0.000 1.474 211 C CB 0.218 28.117 27.740 0.265 0.000 2.081 211 C HN 0.645 nan 8.230 nan 0.000 0.476 212 I N 2.954 123.609 120.570 0.141 0.000 2.433 212 I HA 0.484 4.655 4.170 0.000 0.000 0.292 212 I C -0.018 175.959 176.117 -0.234 0.000 1.001 212 I CA -0.340 60.757 61.300 -0.337 0.000 1.119 212 I CB 1.502 38.628 38.000 -1.456 0.000 1.289 212 I HN 0.712 nan 8.210 nan 0.000 0.438 213 K N 4.702 124.972 120.400 -0.217 0.000 2.182 213 K HA 0.405 4.725 4.320 0.000 0.000 0.262 213 K C -0.515 176.099 176.600 0.023 0.000 0.957 213 K CA -0.314 55.748 56.287 -0.374 0.000 0.842 213 K CB 1.813 34.004 32.500 -0.515 0.000 1.099 213 K HN 0.616 nan 8.250 nan 0.000 0.438 214 S N 3.221 119.032 115.700 0.184 0.000 2.465 214 S HA 0.092 4.562 4.470 0.000 0.000 0.279 214 S C 0.671 175.315 174.600 0.074 0.000 1.201 214 S CA -0.274 58.087 58.200 0.269 0.000 1.053 214 S CB 0.616 64.005 63.200 0.316 0.000 0.953 214 S HN 0.730 nan 8.310 nan 0.000 0.488 215 N N 3.090 121.803 118.700 0.021 0.000 2.166 215 N HA -0.083 4.657 4.740 0.000 0.000 0.186 215 N C 1.214 176.737 175.510 0.022 0.000 1.019 215 N CA 1.509 54.578 53.050 0.030 0.000 0.856 215 N CB -0.342 38.146 38.487 0.002 0.000 0.993 215 N HN 0.790 nan 8.380 nan 0.000 0.426 216 Y N 0.792 121.028 120.300 -0.108 0.000 2.114 216 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 216 Y C 1.973 177.849 175.900 -0.040 0.000 1.143 216 Y CA 1.561 59.607 58.100 -0.090 0.000 1.135 216 Y CB -0.057 38.333 38.460 -0.117 0.000 0.980 216 Y HN 0.044 nan 8.280 nan 0.000 0.499 217 M N -0.799 118.807 119.600 0.011 0.000 2.388 217 M HA -0.023 4.457 4.480 0.000 0.000 0.265 217 M C 0.747 177.028 176.300 -0.032 0.000 1.088 217 M CA 1.036 56.315 55.300 -0.035 0.000 1.134 217 M CB -1.000 31.651 32.600 0.085 0.000 1.384 217 M HN 0.376 nan 8.290 nan 0.000 0.447 218 N N 1.480 120.173 118.700 -0.012 0.000 2.780 218 N HA -0.124 4.617 4.740 0.000 0.000 0.248 218 N C -1.127 174.378 175.510 -0.008 0.000 1.102 218 N CA 0.531 53.569 53.050 -0.022 0.000 0.697 218 N CB -0.390 38.088 38.487 -0.015 0.000 1.028 218 N HN 0.186 nan 8.380 nan 0.000 0.554 219 K N 0.002 120.407 120.400 0.009 0.000 2.435 219 K HA 0.433 4.753 4.320 0.000 0.000 0.251 219 K C -0.286 176.361 176.600 0.079 0.000 0.954 219 K CA -0.469 55.877 56.287 0.098 0.000 0.820 219 K CB 0.780 33.374 32.500 0.157 0.000 1.292 219 K HN -0.004 nan 8.250 nan 0.000 0.436 220 F N 0.534 120.632 119.950 0.248 0.000 2.371 220 F HA 0.273 4.800 4.527 0.000 0.000 0.329 220 F C 0.628 176.693 175.800 0.442 0.000 1.107 220 F CA -0.284 57.904 58.000 0.313 0.000 1.137 220 F CB 0.504 39.642 39.000 0.230 0.000 1.214 220 F HN 0.291 nan 8.300 nan 0.000 0.536 221 W N 2.264 123.788 121.300 0.375 0.000 2.158 221 W HA 0.479 5.140 4.660 0.000 0.000 0.339 221 W C 0.154 176.902 176.519 0.382 0.000 1.294 221 W CA -0.938 56.595 57.345 0.313 0.000 1.231 221 W CB 0.066 29.669 29.460 0.239 0.000 1.143 221 W HN 0.269 nan 8.180 nan 0.000 0.571 222 R N 2.531 123.333 120.500 0.503 0.000 2.536 222 R HA 0.313 4.653 4.340 0.000 0.000 0.269 222 R C -1.487 174.953 176.300 0.233 0.000 1.113 222 R CA -1.048 55.246 56.100 0.324 0.000 0.948 222 R CB 1.408 31.850 30.300 0.238 0.000 1.237 222 R HN 0.521 nan 8.270 nan 0.000 0.441 223 L N 2.857 124.171 121.223 0.152 0.000 2.455 223 L HA 0.330 4.670 4.340 0.000 0.000 0.272 223 L C -0.236 176.675 176.870 0.068 0.000 1.174 223 L CA 1.039 55.938 54.840 0.098 0.000 0.869 223 L CB 1.321 43.387 42.059 0.011 0.000 1.130 223 L HN 0.778 nan 8.230 nan 0.000 0.474 224 S N 1.692 117.439 115.700 0.079 0.000 4.261 224 S HA 0.364 4.834 4.470 0.000 0.000 0.232 224 S C -0.470 174.163 174.600 0.055 0.000 1.122 224 S CA 0.075 58.314 58.200 0.066 0.000 1.487 224 S CB 0.558 63.819 63.200 0.101 0.000 1.550 224 S HN 0.677 nan 8.310 nan 0.000 0.699 225 T N 3.465 118.075 114.554 0.092 0.000 2.800 225 T HA 0.124 4.474 4.350 0.000 0.000 0.283 225 T C -0.680 174.071 174.700 0.084 0.000 0.999 225 T CA 1.383 63.539 62.100 0.093 0.000 1.176 225 T CB -0.630 68.322 68.868 0.140 0.000 0.973 225 T HN 0.580 nan 8.240 nan 0.000 0.519 226 D N 2.627 123.001 120.400 -0.043 0.000 2.837 226 D HA -0.168 4.472 4.640 0.000 0.000 0.230 226 D C 0.517 176.561 176.300 -0.426 0.000 1.152 226 D CA 1.201 55.076 54.000 -0.208 0.000 0.736 226 D CB -0.885 39.802 40.800 -0.187 0.000 1.084 226 D HN 0.839 nan 8.370 nan 0.000 0.429 227 D N -3.217 117.025 120.400 -0.263 0.000 3.046 227 D HA -0.250 4.391 4.640 0.000 0.000 0.210 227 D C 0.234 176.410 176.300 -0.207 0.000 1.124 227 D CA 1.227 55.067 54.000 -0.266 0.000 0.986 227 D CB -1.559 39.022 40.800 -0.365 0.000 1.118 227 D HN 0.571 nan 8.370 nan 0.000 0.416 228 W N 0.521 121.809 121.300 -0.021 0.000 2.150 228 W HA 0.328 4.988 4.660 0.000 0.000 0.341 228 W C 1.241 177.780 176.519 0.032 0.000 1.276 228 W CA -0.722 56.635 57.345 0.021 0.000 1.238 228 W CB 0.454 29.929 29.460 0.025 0.000 1.128 228 W HN -0.131 nan 8.180 nan 0.000 0.581 229 I N 4.286 125.039 120.570 0.306 0.000 2.301 229 I HA 0.199 4.369 4.170 0.000 0.000 0.292 229 I C 0.027 176.211 176.117 0.112 0.000 1.046 229 I CA -0.544 60.863 61.300 0.178 0.000 1.282 229 I CB -0.577 37.469 38.000 0.075 0.000 1.409 229 I HN 0.231 nan 8.210 nan 0.000 0.484 230 L N 6.211 127.523 121.223 0.148 0.000 2.358 230 L HA 0.538 4.879 4.340 0.000 0.000 0.268 230 L C 0.078 177.023 176.870 0.124 0.000 1.032 230 L CA -1.013 53.896 54.840 0.115 0.000 0.805 230 L CB 1.795 43.939 42.059 0.143 0.000 1.253 230 L HN 0.142 nan 8.230 nan 0.000 0.452 231 V N 1.163 121.143 119.914 0.110 0.000 2.192 231 V HA 0.161 4.281 4.120 0.000 0.000 0.264 231 V C -0.383 175.818 176.094 0.177 0.000 1.155 231 V CA -0.139 62.267 62.300 0.177 0.000 1.005 231 V CB 0.045 31.957 31.823 0.149 0.000 1.201 231 V HN 0.925 nan 8.190 nan 0.000 0.468 232 D N 1.148 121.668 120.400 0.199 0.000 2.530 232 D HA 0.135 4.775 4.640 0.000 0.000 0.253 232 D C 0.708 177.122 176.300 0.190 0.000 1.338 232 D CA 0.089 54.189 54.000 0.167 0.000 0.806 232 D CB 0.416 41.293 40.800 0.128 0.000 1.160 232 D HN 0.392 nan 8.370 nan 0.000 0.514 233 G N 0.197 109.155 108.800 0.263 0.000 2.476 233 G HA2 0.363 4.324 3.960 0.000 0.000 0.269 233 G HA3 0.363 4.324 3.960 0.000 0.000 0.269 233 G C 0.163 175.246 174.900 0.306 0.000 1.195 233 G CA -0.472 44.786 45.100 0.262 0.000 0.843 233 G HN -0.003 nan 8.290 nan 0.000 0.545 234 N N 0.409 119.210 118.700 0.168 0.000 2.445 234 N HA 0.099 4.840 4.740 0.000 0.000 0.264 234 N C -0.182 175.278 175.510 -0.084 0.000 1.227 234 N CA -0.474 52.645 53.050 0.115 0.000 0.963 234 N CB 0.914 39.424 38.487 0.039 0.000 1.188 234 N HN 0.467 nan 8.380 nan 0.000 0.491 235 D N 1.480 121.721 120.400 -0.266 0.000 2.426 235 D HA 0.005 4.645 4.640 0.000 0.000 0.261 235 D C -1.378 174.614 176.300 -0.514 0.000 1.245 235 D CA -1.227 52.275 54.000 -0.831 0.000 0.917 235 D CB 0.703 41.219 40.800 -0.474 0.000 1.123 235 D HN 0.275 nan 8.370 nan 0.000 0.508 236 P HA -0.074 nan 4.420 nan 0.000 0.230 236 P C 0.999 178.171 177.300 -0.215 0.000 1.158 236 P CA 0.444 63.387 63.100 -0.263 0.000 0.769 236 P CB 0.336 31.923 31.700 -0.188 0.000 0.807 237 R N 0.116 120.453 120.500 -0.271 0.000 2.285 237 R HA -0.045 4.295 4.340 0.000 0.000 0.213 237 R C 1.854 178.068 176.300 -0.144 0.000 1.068 237 R CA 1.019 57.010 56.100 -0.181 0.000 1.004 237 R CB -0.091 30.090 30.300 -0.198 0.000 0.873 237 R HN 0.378 nan 8.270 nan 0.000 0.467 238 E N -1.437 118.668 120.200 -0.159 0.000 2.364 238 E HA -0.025 4.325 4.350 0.000 0.000 0.203 238 E C 1.524 178.070 176.600 -0.090 0.000 0.888 238 E CA 0.921 57.256 56.400 -0.109 0.000 0.989 238 E CB 0.647 30.288 29.700 -0.099 0.000 0.985 238 E HN 0.284 nan 8.360 nan 0.000 0.499 239 T N -1.129 113.363 114.554 -0.103 0.000 3.067 239 T HA 0.009 4.359 4.350 0.000 0.000 0.257 239 T C 0.939 175.597 174.700 -0.070 0.000 1.105 239 T CA 0.136 62.191 62.100 -0.075 0.000 1.104 239 T CB 0.014 68.840 68.868 -0.070 0.000 0.925 239 T HN -0.044 nan 8.240 nan 0.000 0.498 240 N N 1.591 120.241 118.700 -0.083 0.000 2.714 240 N HA -0.158 4.582 4.740 0.000 0.000 0.250 240 N C -0.334 175.135 175.510 -0.069 0.000 1.117 240 N CA 0.929 53.936 53.050 -0.072 0.000 0.719 240 N CB -1.256 37.197 38.487 -0.058 0.000 1.081 240 N HN 0.820 nan 8.380 nan 0.000 0.557 241 E N 0.136 120.292 120.200 -0.074 0.000 2.217 241 E HA 0.352 4.703 4.350 0.000 0.000 0.279 241 E C 1.231 177.780 176.600 -0.084 0.000 1.068 241 E CA 0.364 56.724 56.400 -0.066 0.000 0.882 241 E CB 0.577 30.247 29.700 -0.050 0.000 1.039 241 E HN 0.291 nan 8.360 nan 0.000 0.418 242 A N 4.598 127.364 122.820 -0.089 0.000 1.978 242 A HA -0.208 4.112 4.320 0.000 0.000 0.220 242 A C 2.072 179.555 177.584 -0.168 0.000 1.170 242 A CA 1.785 53.750 52.037 -0.120 0.000 0.636 242 A CB -0.433 18.504 19.000 -0.104 0.000 0.810 242 A HN 0.737 nan 8.150 nan 0.000 0.448 243 A N -0.793 121.949 122.820 -0.131 0.000 2.067 243 A HA 0.320 4.641 4.320 0.000 0.000 0.219 243 A C 1.978 179.463 177.584 -0.165 0.000 1.158 243 A CA 1.506 53.460 52.037 -0.138 0.000 0.661 243 A CB -0.480 18.483 19.000 -0.061 0.000 0.801 243 A HN 1.097 nan 8.150 nan 0.000 0.452 244 A N -0.962 121.786 122.820 -0.120 0.000 2.460 244 A HA 0.610 4.930 4.320 0.000 0.000 0.258 244 A C 0.290 177.818 177.584 -0.093 0.000 1.300 244 A CA -0.210 51.819 52.037 -0.014 0.000 0.913 244 A CB -0.124 18.913 19.000 0.062 0.000 1.031 244 A HN 0.348 nan 8.150 nan 0.000 0.512 245 L N -0.446 120.566 121.223 -0.352 0.000 2.362 245 L HA 0.720 5.060 4.340 0.000 0.000 0.271 245 L C -1.192 175.330 176.870 -0.579 0.000 1.002 245 L CA -0.741 53.952 54.840 -0.244 0.000 0.818 245 L CB 2.036 44.016 42.059 -0.132 0.000 1.298 245 L HN 0.237 nan 8.230 nan 0.000 0.420 246 F N 0.567 120.545 119.950 0.047 0.000 2.599 246 F HA 0.621 5.148 4.527 0.000 0.000 0.311 246 F C -0.087 175.741 175.800 0.046 0.000 1.076 246 F CA -0.783 57.245 58.000 0.046 0.000 0.937 246 F CB 1.921 40.955 39.000 0.057 0.000 1.282 246 F HN 0.216 nan 8.300 nan 0.000 0.460 247 R N 0.570 121.193 120.500 0.205 0.000 2.637 247 R HA 0.669 5.009 4.340 0.000 0.000 0.291 247 R C -0.931 175.490 176.300 0.201 0.000 0.963 247 R CA -0.848 55.345 56.100 0.156 0.000 0.901 247 R CB 2.317 32.660 30.300 0.072 0.000 1.160 247 R HN 0.812 nan 8.270 nan 0.000 0.457 248 S N 0.254 116.084 115.700 0.217 0.000 2.578 248 S HA 0.256 4.726 4.470 0.000 0.000 0.283 248 S C -0.549 174.177 174.600 0.209 0.000 1.195 248 S CA -0.889 57.455 58.200 0.239 0.000 1.050 248 S CB 1.868 65.255 63.200 0.312 0.000 1.012 248 S HN 0.529 nan 8.310 nan 0.000 0.511 249 D N 1.852 122.354 120.400 0.170 0.000 2.461 249 D HA 0.334 4.974 4.640 0.000 0.000 0.240 249 D C -0.757 175.424 176.300 -0.199 0.000 1.094 249 D CA -0.622 53.398 54.000 0.034 0.000 0.868 249 D CB 1.082 41.915 40.800 0.055 0.000 1.062 249 D HN 0.350 nan 8.370 nan 0.000 0.530 250 V N 5.549 125.416 119.914 -0.078 0.000 2.488 250 V HA 0.116 4.237 4.120 0.000 0.000 0.277 250 V C 1.320 177.243 176.094 -0.285 0.000 1.046 250 V CA -0.189 62.035 62.300 -0.128 0.000 0.986 250 V CB 1.172 32.964 31.823 -0.052 0.000 0.989 250 V HN 0.618 nan 8.190 nan 0.000 0.475 251 H N 1.980 121.054 119.070 0.008 0.000 2.516 251 H HA 0.326 4.882 4.556 0.000 0.000 0.284 251 H C 0.410 175.714 175.328 -0.039 0.000 0.999 251 H CA 0.437 56.477 56.048 -0.012 0.000 1.303 251 H CB 1.005 30.765 29.762 -0.003 0.000 1.452 251 H HN 0.725 nan 8.280 nan 0.000 0.530 252 D N -1.194 119.237 120.400 0.051 0.000 2.769 252 D HA 0.019 4.660 4.640 0.000 0.000 0.309 252 D C -1.114 175.166 176.300 -0.034 0.000 1.315 252 D CA -0.599 53.388 54.000 -0.023 0.000 0.780 252 D CB 0.891 41.758 40.800 0.111 0.000 1.312 252 D HN -0.214 nan 8.370 nan 0.000 0.437 253 F N 2.093 122.061 119.950 0.031 0.000 2.569 253 F HA 0.037 4.565 4.527 0.000 0.000 0.395 253 F C 1.502 177.349 175.800 0.078 0.000 1.028 253 F CA 0.518 58.538 58.000 0.034 0.000 1.158 253 F CB -0.425 38.594 39.000 0.032 0.000 1.023 253 F HN 0.251 nan 8.300 nan 0.000 0.547 254 N N 0.657 119.523 118.700 0.276 0.000 2.741 254 N HA -0.183 4.558 4.740 0.000 0.000 0.250 254 N C -1.212 174.410 175.510 0.187 0.000 1.115 254 N CA 0.712 53.903 53.050 0.234 0.000 0.724 254 N CB -1.402 37.201 38.487 0.194 0.000 1.090 254 N HN 0.247 nan 8.380 nan 0.000 0.558 255 V N 1.361 121.387 119.914 0.188 0.000 2.419 255 V HA 0.653 4.773 4.120 0.000 0.000 0.287 255 V C 0.526 176.762 176.094 0.237 0.000 1.017 255 V CA -0.808 61.609 62.300 0.196 0.000 0.844 255 V CB 1.640 33.570 31.823 0.178 0.000 1.011 255 V HN 0.273 nan 8.190 nan 0.000 0.429 256 I N 1.177 121.886 120.570 0.233 0.000 3.279 256 I HA 0.898 5.068 4.170 0.000 0.000 0.315 256 I C -0.617 175.624 176.117 0.207 0.000 1.187 256 I CA -0.571 60.830 61.300 0.167 0.000 0.953 256 I CB 2.723 40.763 38.000 0.066 0.000 1.279 256 I HN 0.363 nan 8.210 nan 0.000 0.465 257 S N 2.081 117.860 115.700 0.131 0.000 2.542 257 S HA 0.753 5.223 4.470 0.000 0.000 0.293 257 S C -0.799 173.975 174.600 0.289 0.000 1.089 257 S CA -0.638 57.664 58.200 0.169 0.000 0.961 257 S CB 1.897 65.075 63.200 -0.037 0.000 1.062 257 S HN 0.462 nan 8.310 nan 0.000 0.483 258 L N 2.486 123.939 121.223 0.385 0.000 2.346 258 L HA 0.602 4.943 4.340 0.000 0.000 0.276 258 L C -1.106 176.057 176.870 0.489 0.000 1.006 258 L CA -0.811 54.257 54.840 0.379 0.000 0.817 258 L CB 1.590 43.750 42.059 0.168 0.000 1.272 258 L HN 0.431 nan 8.230 nan 0.000 0.421 259 L N 4.151 125.527 121.223 0.255 0.000 2.282 259 L HA 0.368 4.708 4.340 0.000 0.000 0.288 259 L C 0.120 177.039 176.870 0.082 0.000 1.033 259 L CA 0.082 54.862 54.840 -0.099 0.000 0.807 259 L CB 1.185 43.005 42.059 -0.398 0.000 1.209 259 L HN 0.557 nan 8.230 nan 0.000 0.423 260 N N 4.536 123.272 118.700 0.060 0.000 2.497 260 N HA 0.012 4.753 4.740 0.000 0.000 0.271 260 N C 0.597 175.982 175.510 -0.208 0.000 1.142 260 N CA -0.524 52.425 53.050 -0.167 0.000 0.965 260 N CB 1.032 39.479 38.487 -0.067 0.000 1.077 260 N HN 0.650 nan 8.380 nan 0.000 0.462 261 M N 2.434 121.859 119.600 -0.292 0.000 2.630 261 M HA -0.066 4.414 4.480 0.000 0.000 0.254 261 M C 1.626 177.833 176.300 -0.153 0.000 1.092 261 M CA 0.874 56.064 55.300 -0.184 0.000 1.087 261 M CB -1.034 31.468 32.600 -0.163 0.000 1.453 261 M HN 0.658 nan 8.290 nan 0.000 0.509 262 Q N 0.897 120.593 119.800 -0.173 0.000 2.036 262 Q HA -0.032 4.308 4.340 0.000 0.000 0.195 262 Q C 1.983 177.899 176.000 -0.139 0.000 0.971 262 Q CA 1.648 57.367 55.803 -0.140 0.000 0.826 262 Q CB -0.045 28.612 28.738 -0.136 0.000 0.896 262 Q HN 0.390 nan 8.270 nan 0.000 0.449 263 K N -0.309 119.996 120.400 -0.158 0.000 2.365 263 K HA -0.010 4.310 4.320 0.000 0.000 0.197 263 K C -0.349 176.177 176.600 -0.125 0.000 1.042 263 K CA 1.155 57.314 56.287 -0.213 0.000 0.987 263 K CB 0.156 32.476 32.500 -0.300 0.000 0.779 263 K HN 0.527 nan 8.250 nan 0.000 0.484 264 T N -2.426 112.095 114.554 -0.054 0.000 4.096 264 T HA -0.184 4.166 4.350 0.000 0.000 0.343 264 T C -0.659 174.145 174.700 0.174 0.000 0.756 264 T CA 0.909 63.010 62.100 0.001 0.000 1.914 264 T CB -2.373 66.497 68.868 0.003 0.000 1.873 264 T HN 0.255 nan 8.240 nan 0.000 0.850 265 W N -0.194 120.977 121.300 -0.215 0.000 2.864 265 W HA 0.761 5.422 4.660 0.000 0.000 0.343 265 W C -0.060 176.336 176.519 -0.205 0.000 1.109 265 W CA -2.179 55.047 57.345 -0.199 0.000 1.192 265 W CB 0.800 30.197 29.460 -0.105 0.000 1.426 265 W HN 0.152 nan 8.180 nan 0.000 0.529 266 F N 3.530 123.600 119.950 0.201 0.000 2.459 266 F HA 0.274 4.801 4.527 0.000 0.000 0.346 266 F C 1.150 177.048 175.800 0.165 0.000 1.128 266 F CA -0.531 57.561 58.000 0.154 0.000 1.268 266 F CB 0.294 39.342 39.000 0.080 0.000 1.161 266 F HN 0.022 nan 8.300 nan 0.000 0.583 267 I N 1.444 122.245 120.570 0.387 0.000 2.472 267 I HA 0.569 4.740 4.170 0.000 0.000 0.290 267 I C -0.795 175.469 176.117 0.244 0.000 1.016 267 I CA -0.703 60.763 61.300 0.277 0.000 1.348 267 I CB 1.308 39.473 38.000 0.274 0.000 1.417 267 I HN 0.685 nan 8.210 nan 0.000 0.521 268 K N 4.079 124.606 120.400 0.212 0.000 2.555 268 K HA 0.465 4.785 4.320 0.000 0.000 0.279 268 K C -1.034 175.759 176.600 0.323 0.000 0.986 268 K CA -1.121 55.294 56.287 0.213 0.000 0.880 268 K CB 1.509 34.093 32.500 0.140 0.000 1.474 268 K HN 0.667 nan 8.250 nan 0.000 0.433 269 R N 1.151 121.829 120.500 0.297 0.000 2.484 269 R HA 0.195 4.535 4.340 0.000 0.000 0.293 269 R C -1.409 175.153 176.300 0.436 0.000 1.023 269 R CA 0.032 56.364 56.100 0.387 0.000 1.037 269 R CB 0.183 30.481 30.300 -0.003 0.000 0.951 269 R HN 0.625 nan 8.270 nan 0.000 0.418 270 F N 1.966 122.097 119.950 0.301 0.000 2.608 270 F HA 0.343 4.870 4.527 0.000 0.000 0.309 270 F C -1.286 174.729 175.800 0.360 0.000 1.103 270 F CA -0.497 57.661 58.000 0.264 0.000 0.954 270 F CB 2.497 41.617 39.000 0.200 0.000 1.267 270 F HN 0.419 nan 8.300 nan 0.000 0.444 271 T N 3.079 117.370 114.554 -0.438 0.000 2.864 271 T HA 0.235 4.585 4.350 0.000 0.000 0.310 271 T C 0.738 175.030 174.700 -0.681 0.000 1.040 271 T CA -0.013 61.912 62.100 -0.292 0.000 0.977 271 T CB 1.229 70.022 68.868 -0.124 0.000 0.976 271 T HN 0.645 nan 8.240 nan 0.000 0.459 272 S N 2.407 117.914 115.700 -0.321 0.000 2.371 272 S HA 0.224 4.695 4.470 0.000 0.000 0.224 272 S C 1.959 176.522 174.600 -0.061 0.000 1.029 272 S CA 1.042 59.110 58.200 -0.220 0.000 0.978 272 S CB -0.263 63.075 63.200 0.229 0.000 0.833 272 S HN 1.222 nan 8.310 nan 0.000 0.466 273 G N 0.864 109.680 108.800 0.027 0.000 2.481 273 G HA2 -0.153 3.807 3.960 0.000 0.000 0.200 273 G HA3 -0.153 3.807 3.960 0.000 0.000 0.200 273 G C -0.057 174.899 174.900 0.094 0.000 1.012 273 G CA -0.227 44.895 45.100 0.037 0.000 0.676 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 K N 2.136 122.631 120.400 0.159 0.000 2.451 274 K HA 0.332 4.653 4.320 0.000 0.000 0.280 274 K C -2.325 174.418 176.600 0.238 0.000 1.020 274 K CA -1.071 55.343 56.287 0.211 0.000 1.008 274 K CB 0.616 33.284 32.500 0.280 0.000 0.917 274 K HN 0.111 nan 8.250 nan 0.000 0.478 275 P HA -0.091 nan 4.420 nan 0.000 0.264 275 P C 0.643 177.948 177.300 0.009 0.000 1.183 275 P CA 0.836 63.976 63.100 0.067 0.000 0.763 275 P CB 0.723 32.444 31.700 0.036 0.000 0.807 276 G N 2.535 111.285 108.800 -0.084 0.000 2.420 276 G HA2 -0.277 3.684 3.960 0.000 0.000 0.221 276 G HA3 -0.277 3.684 3.960 0.000 0.000 0.221 276 G C 0.160 174.845 174.900 -0.359 0.000 1.117 276 G CA -0.500 44.438 45.100 -0.270 0.000 0.657 276 G HN 0.429 nan 8.290 nan 0.000 0.512 277 F N 2.700 122.555 119.950 -0.159 0.000 2.679 277 F HA 0.565 5.092 4.527 0.000 0.000 0.351 277 F C 0.863 176.596 175.800 -0.112 0.000 1.279 277 F CA 0.042 57.875 58.000 -0.279 0.000 1.227 277 F CB -0.061 38.740 39.000 -0.331 0.000 1.623 277 F HN 0.057 nan 8.300 nan 0.000 0.666 278 I N 2.113 122.688 120.570 0.008 0.000 2.433 278 I HA 0.241 4.412 4.170 0.000 0.000 0.292 278 I C -0.011 176.155 176.117 0.082 0.000 1.001 278 I CA -1.031 60.295 61.300 0.044 0.000 1.119 278 I CB 1.421 39.419 38.000 -0.004 0.000 1.289 278 I HN 0.291 nan 8.210 nan 0.000 0.438 279 N N 2.608 121.400 118.700 0.154 0.000 2.727 279 N HA -0.167 4.573 4.740 0.000 0.000 0.249 279 N C -0.821 174.882 175.510 0.322 0.000 1.048 279 N CA 0.537 53.737 53.050 0.249 0.000 0.714 279 N CB -1.279 37.332 38.487 0.207 0.000 0.959 279 N HN 0.492 nan 8.380 nan 0.000 0.544 280 C N 0.299 119.812 119.300 0.355 0.000 2.365 280 C HA 0.512 4.972 4.460 0.000 0.000 0.349 280 C C 1.416 176.731 174.990 0.542 0.000 1.191 280 C CA -0.894 58.311 59.018 0.311 0.000 2.114 280 C CB 1.007 28.764 27.740 0.028 0.000 2.367 280 C HN 0.461 nan 8.230 nan 0.000 0.530 281 M N 4.399 124.187 119.600 0.314 0.000 2.227 281 M HA 0.209 4.690 4.480 0.000 0.000 0.349 281 M C -0.127 176.420 176.300 0.412 0.000 1.443 281 M CA 0.981 56.447 55.300 0.277 0.000 1.110 281 M CB -0.423 32.132 32.600 -0.073 0.000 1.773 281 M HN 0.751 nan 8.290 nan 0.000 0.463 282 N N 3.386 122.264 118.700 0.297 0.000 2.264 282 N HA 0.519 5.259 4.740 0.000 0.000 0.288 282 N C -1.797 173.684 175.510 -0.049 0.000 1.094 282 N CA -0.443 52.630 53.050 0.039 0.000 0.817 282 N CB 1.895 40.212 38.487 -0.283 0.000 1.604 282 N HN 0.706 nan 8.380 nan 0.000 0.473 283 A N 2.312 125.093 122.820 -0.065 0.000 2.805 283 A HA 0.546 4.866 4.320 0.000 0.000 0.301 283 A C 0.593 178.166 177.584 -0.018 0.000 1.557 283 A CA 0.058 52.114 52.037 0.032 0.000 1.254 283 A CB -0.803 18.212 19.000 0.025 0.000 1.114 283 A HN 0.663 nan 8.150 nan 0.000 0.553 284 A N 1.724 124.531 122.820 -0.022 0.000 2.571 284 A HA 0.507 4.827 4.320 0.000 0.000 0.274 284 A C 0.640 178.325 177.584 0.168 0.000 1.196 284 A CA 0.512 52.506 52.037 -0.072 0.000 0.957 284 A CB 0.261 18.722 19.000 -0.898 0.000 1.150 284 A HN 0.668 nan 8.150 nan 0.000 0.539 285 T N -1.167 113.505 114.554 0.198 0.000 2.928 285 T HA 0.305 4.655 4.350 0.000 0.000 0.296 285 T C 0.543 175.017 174.700 -0.376 0.000 1.000 285 T CA -0.269 61.758 62.100 -0.122 0.000 0.989 285 T CB 1.536 70.387 68.868 -0.029 0.000 1.005 285 T HN 0.340 nan 8.240 nan 0.000 0.442 286 Q N 3.160 122.327 119.800 -1.055 0.000 2.046 286 Q HA 0.013 4.354 4.340 0.000 0.000 0.200 286 Q C 0.194 176.033 176.000 -0.269 0.000 0.975 286 Q CA 1.259 56.361 55.803 -1.169 0.000 0.836 286 Q CB 0.211 28.274 28.738 -1.125 0.000 0.896 286 Q HN 0.582 nan 8.270 nan 0.000 0.428 287 N N -0.535 118.098 118.700 -0.111 0.000 2.404 287 N HA 0.236 4.976 4.740 0.000 0.000 0.297 287 N C -1.166 174.322 175.510 -0.037 0.000 1.163 287 N CA -0.461 52.633 53.050 0.074 0.000 0.864 287 N CB 1.766 40.236 38.487 -0.028 0.000 1.247 287 N HN -0.100 nan 8.380 nan 0.000 0.510 288 V N 1.675 121.420 119.914 -0.283 0.000 2.617 288 V HA -0.026 4.095 4.120 0.000 0.000 0.304 288 V C 0.292 176.261 176.094 -0.209 0.000 1.040 288 V CA 0.398 62.437 62.300 -0.435 0.000 1.149 288 V CB -0.106 31.447 31.823 -0.450 0.000 0.914 288 V HN 0.795 nan 8.190 nan 0.000 0.487 289 D N 2.180 122.480 120.400 -0.167 0.000 2.585 289 D HA 0.278 4.919 4.640 0.000 0.000 0.254 289 D C 0.641 176.872 176.300 -0.116 0.000 1.067 289 D CA -0.869 53.064 54.000 -0.111 0.000 1.090 289 D CB 1.004 41.765 40.800 -0.065 0.000 1.408 289 D HN 0.361 nan 8.370 nan 0.000 0.554 290 E N -0.916 119.228 120.200 -0.093 0.000 2.118 290 E HA -0.168 4.183 4.350 0.000 0.000 0.195 290 E C 1.531 178.076 176.600 -0.092 0.000 0.992 290 E CA 2.148 58.490 56.400 -0.097 0.000 0.804 290 E CB -0.182 29.473 29.700 -0.074 0.000 0.741 290 E HN 0.703 nan 8.360 nan 0.000 0.458 291 T N -1.139 113.378 114.554 -0.062 0.000 3.035 291 T HA 0.042 4.393 4.350 0.000 0.000 0.268 291 T C 1.727 176.402 174.700 -0.042 0.000 1.109 291 T CA 0.813 62.880 62.100 -0.056 0.000 1.119 291 T CB 0.094 68.969 68.868 0.012 0.000 0.900 291 T HN 0.118 nan 8.240 nan 0.000 0.503 292 A N 0.649 123.448 122.820 -0.036 0.000 2.251 292 A HA 0.477 4.797 4.320 0.000 0.000 0.209 292 A C 0.826 178.403 177.584 -0.011 0.000 1.187 292 A CA -0.328 51.709 52.037 -0.001 0.000 0.823 292 A CB -0.420 18.551 19.000 -0.048 0.000 0.846 292 A HN 0.585 nan 8.150 nan 0.000 0.486 293 I N 1.489 122.026 120.570 -0.054 0.000 2.325 293 I HA 0.287 4.458 4.170 0.000 0.000 0.291 293 I C -0.756 175.376 176.117 0.024 0.000 1.019 293 I CA -0.094 61.184 61.300 -0.036 0.000 1.302 293 I CB 1.168 39.084 38.000 -0.140 0.000 1.401 293 I HN 0.123 nan 8.210 nan 0.000 0.485 294 L N 6.378 127.672 121.223 0.119 0.000 2.365 294 L HA 0.530 4.870 4.340 0.000 0.000 0.273 294 L C -0.255 176.749 176.870 0.223 0.000 1.000 294 L CA -0.666 54.295 54.840 0.202 0.000 0.819 294 L CB 2.002 44.233 42.059 0.286 0.000 1.284 294 L HN 0.551 nan 8.230 nan 0.000 0.418 295 E N 3.160 123.500 120.200 0.234 0.000 2.133 295 E HA 0.422 4.772 4.350 0.000 0.000 0.274 295 E C -0.983 175.727 176.600 0.183 0.000 0.930 295 E CA -0.651 55.863 56.400 0.189 0.000 0.770 295 E CB 1.322 31.111 29.700 0.148 0.000 1.104 295 E HN 0.490 nan 8.360 nan 0.000 0.403 296 I N 5.725 126.356 120.570 0.101 0.000 2.379 296 I HA 0.140 4.311 4.170 0.000 0.000 0.290 296 I C -0.342 175.740 176.117 -0.059 0.000 1.063 296 I CA -0.289 60.960 61.300 -0.084 0.000 1.351 296 I CB 0.487 38.440 38.000 -0.079 0.000 1.410 296 I HN 0.501 nan 8.210 nan 0.000 0.505 297 I N 6.699 127.196 120.570 -0.121 0.000 2.355 297 I HA 0.184 4.354 4.170 0.000 0.000 0.288 297 I C 0.357 176.399 176.117 -0.127 0.000 0.999 297 I CA -0.222 61.037 61.300 -0.069 0.000 1.163 297 I CB 1.377 39.357 38.000 -0.033 0.000 1.316 297 I HN 0.533 nan 8.210 nan 0.000 0.454 298 E N 6.494 126.646 120.200 -0.080 0.000 2.354 298 E HA 0.456 4.807 4.350 0.000 0.000 0.269 298 E C -1.005 175.559 176.600 -0.060 0.000 1.036 298 E CA -0.336 56.021 56.400 -0.072 0.000 0.876 298 E CB 0.864 30.540 29.700 -0.041 0.000 1.009 298 E HN 0.491 nan 8.360 nan 0.000 0.416 299 L N 0.000 121.203 121.223 -0.034 0.000 2.949 299 L HA 0.000 4.340 4.340 0.000 0.000 0.249 299 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 299 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502