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 1u1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 S N -0.515 115.175 115.700 -0.017 0.000 2.643 2 S HA 0.658 5.128 4.470 0.000 0.000 0.266 2 S C -0.373 174.216 174.600 -0.018 0.000 1.130 2 S CA -0.163 58.024 58.200 -0.021 0.000 0.817 2 S CB 2.133 65.317 63.200 -0.026 0.000 1.107 2 S HN 0.301 nan 8.310 nan 0.000 0.471 3 K N 0.119 120.506 120.400 -0.021 0.000 2.665 3 K HA 0.502 4.822 4.320 0.000 0.000 0.197 3 K C -0.204 176.383 176.600 -0.022 0.000 1.463 3 K CA 0.767 57.045 56.287 -0.015 0.000 1.107 3 K CB 0.983 33.476 32.500 -0.011 0.000 1.584 3 K HN 0.737 nan 8.250 nan 0.000 0.558 4 S N 0.169 115.845 115.700 -0.040 0.000 2.566 4 S HA 0.339 4.809 4.470 0.000 0.000 0.273 4 S C -1.313 173.237 174.600 -0.084 0.000 1.157 4 S CA -0.650 57.516 58.200 -0.057 0.000 0.938 4 S CB 1.296 64.453 63.200 -0.073 0.000 1.087 4 S HN 0.222 nan 8.310 nan 0.000 0.474 5 D N 1.934 122.279 120.400 -0.092 0.000 2.339 5 D HA 0.169 4.809 4.640 0.000 0.000 0.217 5 D C 0.773 176.956 176.300 -0.196 0.000 1.050 5 D CA 0.776 54.702 54.000 -0.123 0.000 0.856 5 D CB 0.638 41.384 40.800 -0.089 0.000 0.922 5 D HN 0.471 nan 8.370 nan 0.000 0.518 6 V N -3.529 116.268 119.914 -0.196 0.000 3.141 6 V HA 0.446 4.566 4.120 0.000 0.000 0.312 6 V C 0.854 176.804 176.094 -0.240 0.000 1.157 6 V CA -0.947 61.199 62.300 -0.257 0.000 1.041 6 V CB 1.248 32.995 31.823 -0.128 0.000 1.071 6 V HN -0.168 nan 8.190 nan 0.000 0.441 7 F N -0.551 119.320 119.950 -0.131 0.000 2.293 7 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 7 F C 2.079 177.600 175.800 -0.465 0.000 1.089 7 F CA 2.033 59.850 58.000 -0.305 0.000 1.377 7 F CB 0.135 38.911 39.000 -0.374 0.000 1.051 7 F HN 0.717 nan 8.300 nan 0.000 0.511 8 H N -1.803 117.303 119.070 0.061 0.000 2.545 8 H HA 0.188 4.744 4.556 0.000 0.000 0.251 8 H C 1.907 177.208 175.328 -0.046 0.000 0.934 8 H CA 0.214 56.259 56.048 -0.005 0.000 1.116 8 H CB -0.072 29.635 29.762 -0.091 0.000 1.439 8 H HN -0.036 nan 8.280 nan 0.000 0.445 9 L N 0.222 121.443 121.223 -0.004 0.000 2.275 9 L HA 0.054 4.394 4.340 0.000 0.000 0.215 9 L C 1.084 178.027 176.870 0.122 0.000 1.119 9 L CA 0.939 55.796 54.840 0.029 0.000 0.790 9 L CB -0.457 41.582 42.059 -0.034 0.000 0.919 9 L HN 0.599 nan 8.230 nan 0.000 0.443 10 G N 1.113 109.917 108.800 0.006 0.000 2.272 10 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 10 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 10 G C -0.248 174.685 174.900 0.055 0.000 1.067 10 G CA 0.026 45.119 45.100 -0.012 0.000 0.902 10 G HN 0.252 nan 8.290 nan 0.000 0.500 11 L N 0.055 121.287 121.223 0.014 0.000 2.370 11 L HA 0.800 5.140 4.340 0.000 0.000 0.266 11 L C 0.779 177.637 176.870 -0.020 0.000 1.002 11 L CA -0.617 54.229 54.840 0.009 0.000 0.818 11 L CB 2.404 44.474 42.059 0.018 0.000 1.325 11 L HN 0.346 nan 8.230 nan 0.000 0.418 12 T N -2.919 111.624 114.554 -0.019 0.000 2.943 12 T HA 0.291 4.641 4.350 0.000 0.000 0.284 12 T C 0.686 175.370 174.700 -0.025 0.000 1.015 12 T CA -0.812 61.270 62.100 -0.029 0.000 1.042 12 T CB 2.030 70.882 68.868 -0.027 0.000 1.055 12 T HN 0.624 nan 8.240 nan 0.000 0.500 13 K N 0.611 120.994 120.400 -0.030 0.000 2.147 13 K HA -0.171 4.149 4.320 0.000 0.000 0.205 13 K C 2.141 178.729 176.600 -0.021 0.000 1.049 13 K CA 1.344 57.616 56.287 -0.025 0.000 0.936 13 K CB -0.215 32.269 32.500 -0.027 0.000 0.722 13 K HN 0.725 nan 8.250 nan 0.000 0.446 14 N N 0.536 119.223 118.700 -0.022 0.000 2.223 14 N HA -0.171 4.569 4.740 0.000 0.000 0.185 14 N C 0.862 176.360 175.510 -0.019 0.000 1.016 14 N CA 1.221 54.260 53.050 -0.020 0.000 0.863 14 N CB -0.000 38.475 38.487 -0.020 0.000 0.983 14 N HN 0.195 nan 8.380 nan 0.000 0.429 15 D N 0.787 121.175 120.400 -0.019 0.000 2.182 15 D HA -0.128 4.512 4.640 0.000 0.000 0.201 15 D C 1.806 178.096 176.300 -0.017 0.000 0.986 15 D CA 0.614 54.602 54.000 -0.020 0.000 0.847 15 D CB -0.085 40.705 40.800 -0.017 0.000 0.942 15 D HN 0.282 nan 8.370 nan 0.000 0.467 16 L N 0.143 121.357 121.223 -0.014 0.000 2.313 16 L HA 0.002 4.342 4.340 0.000 0.000 0.214 16 L C 0.818 177.679 176.870 -0.015 0.000 1.119 16 L CA 0.695 55.527 54.840 -0.013 0.000 0.809 16 L CB -0.267 41.782 42.059 -0.016 0.000 0.933 16 L HN 0.009 nan 8.230 nan 0.000 0.449 17 Q N -0.501 119.290 119.800 -0.016 0.000 2.475 17 Q HA -0.278 4.062 4.340 0.000 0.000 0.280 17 Q C 1.045 177.036 176.000 -0.015 0.000 1.234 17 Q CA 0.377 56.171 55.803 -0.015 0.000 0.873 17 Q CB -1.900 26.831 28.738 -0.013 0.000 1.256 17 Q HN 0.631 nan 8.270 nan 0.000 0.475 18 G N -2.186 106.603 108.800 -0.018 0.000 2.157 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 18 G C 0.210 175.094 174.900 -0.026 0.000 0.979 18 G CA 0.118 45.206 45.100 -0.020 0.000 0.650 18 G HN 1.081 nan 8.290 nan 0.000 0.529 19 A N 0.316 123.119 122.820 -0.029 0.000 2.477 19 A HA 0.647 4.967 4.320 0.000 0.000 0.246 19 A C 1.463 179.010 177.584 -0.061 0.000 1.078 19 A CA 1.592 53.605 52.037 -0.040 0.000 0.770 19 A CB 0.303 19.283 19.000 -0.035 0.000 1.011 19 A HN 1.504 nan 8.150 nan 0.000 0.494 20 T N 0.380 114.887 114.554 -0.077 0.000 2.975 20 T HA 0.345 4.695 4.350 0.000 0.000 0.257 20 T C 0.203 174.797 174.700 -0.176 0.000 1.003 20 T CA 0.052 62.088 62.100 -0.108 0.000 0.932 20 T CB -0.320 68.503 68.868 -0.075 0.000 1.087 20 T HN 0.433 nan 8.240 nan 0.000 0.512 21 L N 1.810 122.939 121.223 -0.156 0.000 2.329 21 L HA 0.839 5.179 4.340 0.000 0.000 0.279 21 L C -1.093 175.664 176.870 -0.188 0.000 1.014 21 L CA -0.845 53.880 54.840 -0.192 0.000 0.814 21 L CB 1.711 43.703 42.059 -0.112 0.000 1.257 21 L HN 0.252 nan 8.230 nan 0.000 0.424 22 A N 5.571 128.236 122.820 -0.259 0.000 2.393 22 A HA 0.712 5.032 4.320 0.000 0.000 0.306 22 A C -1.045 176.515 177.584 -0.040 0.000 1.050 22 A CA -0.539 51.416 52.037 -0.138 0.000 0.724 22 A CB 1.098 20.007 19.000 -0.152 0.000 1.248 22 A HN 0.651 nan 8.150 nan 0.000 0.424 23 I N 2.193 122.773 120.570 0.016 0.000 2.331 23 I HA 0.390 4.560 4.170 0.000 0.000 0.292 23 I C -0.225 175.942 176.117 0.084 0.000 0.998 23 I CA -0.597 60.730 61.300 0.045 0.000 1.267 23 I CB 1.844 39.858 38.000 0.024 0.000 1.386 23 I HN 0.451 nan 8.210 nan 0.000 0.476 24 V N 5.570 125.547 119.914 0.106 0.000 2.289 24 V HA 0.515 4.635 4.120 0.000 0.000 0.272 24 V C -2.565 173.575 176.094 0.077 0.000 1.026 24 V CA -1.940 60.433 62.300 0.121 0.000 0.807 24 V CB 0.398 32.328 31.823 0.179 0.000 1.044 24 V HN 0.459 nan 8.190 nan 0.000 0.443 25 P HA 0.320 nan 4.420 nan 0.000 0.278 25 P C 0.987 178.309 177.300 0.036 0.000 1.258 25 P CA 0.172 63.293 63.100 0.034 0.000 0.811 25 P CB 1.938 33.647 31.700 0.015 0.000 1.063 26 G N 0.292 109.103 108.800 0.019 0.000 2.396 26 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 26 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 26 G C 0.309 175.204 174.900 -0.007 0.000 1.166 26 G CA 0.470 45.575 45.100 0.009 0.000 0.793 26 G HN 0.494 nan 8.290 nan 0.000 0.533 27 D N 0.598 120.990 120.400 -0.012 0.000 2.295 27 D HA 0.230 4.870 4.640 0.000 0.000 0.248 27 D C -1.087 175.202 176.300 -0.017 0.000 1.154 27 D CA -2.424 51.561 54.000 -0.025 0.000 0.857 27 D CB 2.053 42.835 40.800 -0.030 0.000 1.117 27 D HN 0.018 nan 8.370 nan 0.000 0.468 28 P HA -0.104 nan 4.420 nan 0.000 0.222 28 P C 0.345 177.639 177.300 -0.009 0.000 1.147 28 P CA 0.782 63.883 63.100 0.003 0.000 0.790 28 P CB 0.497 32.194 31.700 -0.006 0.000 0.780 29 D N -0.665 119.718 120.400 -0.028 0.000 2.347 29 D HA -0.058 4.582 4.640 0.000 0.000 0.215 29 D C 1.940 178.198 176.300 -0.071 0.000 0.976 29 D CA 0.493 54.468 54.000 -0.041 0.000 0.884 29 D CB -0.170 40.608 40.800 -0.037 0.000 0.915 29 D HN 0.244 nan 8.370 nan 0.000 0.526 30 R N 0.572 121.032 120.500 -0.066 0.000 2.280 30 R HA 0.047 4.387 4.340 0.000 0.000 0.195 30 R C 1.845 178.071 176.300 -0.123 0.000 0.935 30 R CA 0.042 56.093 56.100 -0.082 0.000 1.033 30 R CB 0.357 30.627 30.300 -0.050 0.000 0.964 30 R HN -0.051 nan 8.270 nan 0.000 0.489 31 V N 0.897 120.732 119.914 -0.132 0.000 2.261 31 V HA -0.253 3.867 4.120 0.000 0.000 0.246 31 V C 2.217 178.034 176.094 -0.462 0.000 1.047 31 V CA 2.071 64.263 62.300 -0.178 0.000 1.015 31 V CB -0.453 31.340 31.823 -0.050 0.000 0.642 31 V HN 0.419 nan 8.190 nan 0.000 0.446 32 E N 0.236 120.022 120.200 -0.689 0.000 2.085 32 E HA -0.265 4.085 4.350 0.000 0.000 0.194 32 E C 2.288 178.506 176.600 -0.635 0.000 0.994 32 E CA 1.434 57.166 56.400 -1.114 0.000 0.801 32 E CB -0.036 29.173 29.700 -0.818 0.000 0.743 32 E HN 0.573 nan 8.360 nan 0.000 0.453 33 K N 0.039 120.225 120.400 -0.357 0.000 2.057 33 K HA -0.133 4.187 4.320 0.000 0.000 0.207 33 K C 2.214 178.711 176.600 -0.172 0.000 1.049 33 K CA 1.314 57.471 56.287 -0.216 0.000 0.931 33 K CB -0.115 32.301 32.500 -0.139 0.000 0.714 33 K HN 0.235 nan 8.250 nan 0.000 0.440 34 I N 0.865 121.336 120.570 -0.166 0.000 2.286 34 I HA -0.220 3.950 4.170 0.000 0.000 0.245 34 I C 2.460 178.520 176.117 -0.095 0.000 1.104 34 I CA 0.924 62.163 61.300 -0.102 0.000 1.397 34 I CB -0.252 37.706 38.000 -0.069 0.000 1.072 34 I HN 0.107 nan 8.210 nan 0.000 0.417 35 A N 0.618 123.346 122.820 -0.153 0.000 1.930 35 A HA -0.055 4.265 4.320 0.000 0.000 0.217 35 A C 2.457 180.014 177.584 -0.046 0.000 1.175 35 A CA 1.499 53.497 52.037 -0.065 0.000 0.627 35 A CB -0.732 18.255 19.000 -0.021 0.000 0.815 35 A HN 0.398 nan 8.150 nan 0.000 0.443 36 A N -1.060 121.679 122.820 -0.135 0.000 2.172 36 A HA 0.117 4.437 4.320 0.000 0.000 0.216 36 A C 1.803 179.368 177.584 -0.033 0.000 1.154 36 A CA 1.121 53.115 52.037 -0.072 0.000 0.701 36 A CB -0.415 18.515 19.000 -0.117 0.000 0.789 36 A HN 0.401 nan 8.150 nan 0.000 0.465 37 L N -1.081 120.120 121.223 -0.037 0.000 2.554 37 L HA 0.201 4.541 4.340 0.000 0.000 0.226 37 L C 0.843 177.712 176.870 -0.002 0.000 1.137 37 L CA 0.728 55.557 54.840 -0.018 0.000 0.863 37 L CB -0.174 41.872 42.059 -0.022 0.000 0.985 37 L HN 0.385 nan 8.230 nan 0.000 0.451 38 M N -1.730 117.876 119.600 0.009 0.000 2.761 38 M HA 0.296 4.776 4.480 0.000 0.000 0.305 38 M C -0.682 175.640 176.300 0.037 0.000 1.235 38 M CA -0.935 54.378 55.300 0.022 0.000 0.850 38 M CB 1.486 34.102 32.600 0.027 0.000 1.744 38 M HN -0.199 nan 8.290 nan 0.000 0.480 39 D N 1.395 121.815 120.400 0.034 0.000 2.372 39 D HA 0.098 4.738 4.640 0.000 0.000 0.243 39 D C -0.412 175.919 176.300 0.052 0.000 1.121 39 D CA 0.203 54.225 54.000 0.037 0.000 0.898 39 D CB 0.525 41.340 40.800 0.025 0.000 1.202 39 D HN 0.465 nan 8.370 nan 0.000 0.428 40 K N -0.044 120.388 120.400 0.054 0.000 3.689 40 K HA -0.153 4.167 4.320 0.000 0.000 0.276 40 K C -2.515 174.141 176.600 0.094 0.000 0.932 40 K CA 0.027 56.349 56.287 0.059 0.000 0.758 40 K CB -0.956 31.565 32.500 0.035 0.000 1.500 40 K HN 0.294 nan 8.250 nan 0.000 0.448 41 P HA 0.189 nan 4.420 nan 0.000 0.287 41 P C -0.685 176.762 177.300 0.245 0.000 1.294 41 P CA -0.423 62.861 63.100 0.306 0.000 0.776 41 P CB 1.310 33.243 31.700 0.389 0.000 0.889 42 V N 3.561 123.501 119.914 0.044 0.000 2.735 42 V HA 0.394 4.514 4.120 0.000 0.000 0.310 42 V C 0.214 175.752 176.094 -0.926 0.000 1.061 42 V CA -0.944 61.138 62.300 -0.363 0.000 0.913 42 V CB 2.349 34.054 31.823 -0.196 0.000 1.005 42 V HN 0.390 nan 8.190 nan 0.000 0.428 43 K N 2.540 122.102 120.400 -1.396 0.000 2.258 43 K HA 0.507 4.827 4.320 0.000 0.000 0.284 43 K C 0.063 176.297 176.600 -0.610 0.000 1.051 43 K CA -0.359 55.040 56.287 -1.480 0.000 0.923 43 K CB 0.963 32.753 32.500 -1.183 0.000 1.046 43 K HN 0.646 nan 8.250 nan 0.000 0.474 44 L N 2.510 123.493 121.223 -0.401 0.000 2.262 44 L HA 0.317 4.657 4.340 0.000 0.000 0.197 44 L C 0.453 177.269 176.870 -0.089 0.000 1.073 44 L CA 0.131 54.867 54.840 -0.173 0.000 0.800 44 L CB 0.331 42.342 42.059 -0.080 0.000 0.987 44 L HN 0.692 nan 8.230 nan 0.000 0.470 45 A N -1.072 121.723 122.820 -0.042 0.000 2.604 45 A HA 0.616 4.936 4.320 0.000 0.000 0.295 45 A C -1.135 176.459 177.584 0.018 0.000 1.067 45 A CA -0.290 51.759 52.037 0.020 0.000 0.683 45 A CB 1.763 20.860 19.000 0.163 0.000 1.281 45 A HN -0.120 nan 8.150 nan 0.000 0.407 46 S N 0.666 116.285 115.700 -0.134 0.000 2.789 46 S HA 0.669 5.139 4.470 0.000 0.000 0.286 46 S C -1.531 172.857 174.600 -0.354 0.000 1.153 46 S CA -0.278 57.854 58.200 -0.113 0.000 1.084 46 S CB 0.060 63.218 63.200 -0.069 0.000 1.036 46 S HN 0.771 nan 8.310 nan 0.000 0.484 47 H N 2.640 121.806 119.070 0.160 0.000 2.856 47 H HA 0.620 5.176 4.556 0.000 0.000 0.355 47 H C 0.437 175.883 175.328 0.197 0.000 1.079 47 H CA -0.704 55.448 56.048 0.174 0.000 1.240 47 H CB 1.284 31.167 29.762 0.202 0.000 1.701 47 H HN 0.708 nan 8.280 nan 0.000 0.527 48 R N 0.691 121.317 120.500 0.210 0.000 3.835 48 R HA -0.231 4.109 4.340 0.000 0.000 0.455 48 R C 0.868 177.097 176.300 -0.118 0.000 0.241 48 R CA 1.778 57.905 56.100 0.045 0.000 1.439 48 R CB -0.711 29.630 30.300 0.069 0.000 0.987 48 R HN 0.855 nan 8.270 nan 0.000 0.570 49 E N 1.997 121.937 120.200 -0.432 0.000 2.476 49 E HA 0.029 4.379 4.350 0.000 0.000 0.191 49 E C -0.104 176.236 176.600 -0.434 0.000 1.064 49 E CA 0.574 56.699 56.400 -0.459 0.000 0.866 49 E CB 0.091 29.474 29.700 -0.528 0.000 0.952 49 E HN 0.352 nan 8.360 nan 0.000 0.492 50 F N 1.701 121.703 119.950 0.087 0.000 2.303 50 F HA 0.308 4.835 4.527 -0.000 0.000 0.368 50 F C 0.162 176.031 175.800 0.115 0.000 1.105 50 F CA -0.701 57.362 58.000 0.105 0.000 1.153 50 F CB 1.440 40.519 39.000 0.130 0.000 1.362 50 F HN -0.315 nan 8.300 nan 0.000 0.511 51 T N 1.887 116.586 114.554 0.242 0.000 2.771 51 T HA 0.442 4.792 4.350 0.000 0.000 0.281 51 T C -0.072 174.788 174.700 0.267 0.000 0.982 51 T CA -0.546 61.689 62.100 0.224 0.000 0.978 51 T CB 1.209 70.187 68.868 0.184 0.000 0.930 51 T HN 0.384 nan 8.240 nan 0.000 0.447 52 T N 3.265 117.978 114.554 0.265 0.000 2.824 52 T HA 0.517 4.867 4.350 0.000 0.000 0.282 52 T C -1.112 173.757 174.700 0.281 0.000 0.993 52 T CA -0.657 61.593 62.100 0.250 0.000 0.967 52 T CB 0.881 69.846 68.868 0.162 0.000 0.960 52 T HN 0.469 nan 8.240 nan 0.000 0.441 53 W N 1.663 122.986 121.300 0.038 0.000 2.781 53 W HA 0.652 5.312 4.660 0.000 0.000 0.345 53 W C 0.110 176.639 176.519 0.017 0.000 1.085 53 W CA -1.059 56.300 57.345 0.024 0.000 1.198 53 W CB 1.455 30.926 29.460 0.019 0.000 1.423 53 W HN 0.387 nan 8.180 nan 0.000 0.532 54 R N 1.812 122.412 120.500 0.168 0.000 2.514 54 R HA 0.864 5.204 4.340 0.000 0.000 0.301 54 R C -0.774 175.613 176.300 0.145 0.000 0.962 54 R CA -0.394 55.772 56.100 0.111 0.000 0.882 54 R CB 1.388 31.704 30.300 0.027 0.000 1.143 54 R HN 0.616 nan 8.270 nan 0.000 0.452 55 A N 2.741 125.630 122.820 0.114 0.000 2.564 55 A HA 0.471 4.791 4.320 0.000 0.000 0.288 55 A C -1.515 176.102 177.584 0.055 0.000 1.164 55 A CA -0.707 51.391 52.037 0.101 0.000 0.712 55 A CB 1.833 20.902 19.000 0.115 0.000 1.303 55 A HN 0.729 nan 8.150 nan 0.000 0.418 56 E N -0.374 119.853 120.200 0.044 0.000 2.187 56 E HA 0.568 4.918 4.350 0.000 0.000 0.268 56 E C -2.087 174.525 176.600 0.020 0.000 0.896 56 E CA -0.591 55.824 56.400 0.025 0.000 0.766 56 E CB 1.753 31.466 29.700 0.021 0.000 1.142 56 E HN 0.449 nan 8.360 nan 0.000 0.408 57 L N 4.525 125.754 121.223 0.011 0.000 2.406 57 L HA 0.320 4.660 4.340 0.000 0.000 0.270 57 L C -1.270 175.601 176.870 0.001 0.000 0.982 57 L CA -0.095 54.749 54.840 0.006 0.000 0.843 57 L CB 1.328 43.388 42.059 0.002 0.000 1.225 57 L HN 0.582 nan 8.230 nan 0.000 0.412 58 D N 4.405 124.806 120.400 0.002 0.000 2.708 58 D HA -0.171 4.469 4.640 0.000 0.000 0.236 58 D C 1.145 177.445 176.300 -0.000 0.000 1.146 58 D CA 1.756 55.756 54.000 0.000 0.000 0.662 58 D CB -1.060 39.739 40.800 -0.003 0.000 1.059 58 D HN 1.216 nan 8.370 nan 0.000 0.428 59 G N -0.707 108.094 108.800 0.002 0.000 2.153 59 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 59 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 59 G C 0.233 175.133 174.900 -0.001 0.000 0.994 59 G CA 0.786 45.887 45.100 0.001 0.000 0.698 59 G HN 0.500 nan 8.290 nan 0.000 0.521 60 K N 1.058 121.457 120.400 -0.001 0.000 2.376 60 K HA 0.499 4.819 4.320 0.000 0.000 0.257 60 K C -2.473 174.125 176.600 -0.003 0.000 0.939 60 K CA -2.194 54.090 56.287 -0.005 0.000 0.809 60 K CB 2.769 35.263 32.500 -0.009 0.000 1.121 60 K HN -0.025 nan 8.250 nan 0.000 0.425 61 P HA 0.012 nan 4.420 nan 0.000 0.268 61 P C -0.724 176.572 177.300 -0.006 0.000 1.204 61 P CA -0.171 62.929 63.100 -0.001 0.000 0.768 61 P CB 0.823 32.520 31.700 -0.006 0.000 0.842 62 V N 4.703 124.620 119.914 0.005 0.000 2.876 62 V HA 0.387 4.507 4.120 0.000 0.000 0.312 62 V C 0.182 176.289 176.094 0.021 0.000 1.085 62 V CA -0.806 61.495 62.300 0.000 0.000 0.945 62 V CB 2.537 34.361 31.823 0.002 0.000 1.017 62 V HN 0.394 nan 8.190 nan 0.000 0.428 63 I N 3.507 124.083 120.570 0.009 0.000 2.460 63 I HA 0.531 4.701 4.170 0.000 0.000 0.298 63 I C -0.400 175.753 176.117 0.060 0.000 0.989 63 I CA -0.564 60.760 61.300 0.040 0.000 1.173 63 I CB 1.966 39.975 38.000 0.015 0.000 1.338 63 I HN 0.269 nan 8.210 nan 0.000 0.456 64 V N 5.310 125.291 119.914 0.113 0.000 2.407 64 V HA 0.386 4.506 4.120 0.000 0.000 0.291 64 V C -0.449 175.737 176.094 0.153 0.000 1.018 64 V CA -0.491 61.876 62.300 0.113 0.000 0.842 64 V CB 1.988 33.867 31.823 0.092 0.000 0.996 64 V HN 0.891 nan 8.190 nan 0.000 0.426 65 C N 5.081 124.468 119.300 0.144 0.000 2.535 65 C HA 0.729 5.189 4.460 0.000 0.000 0.319 65 C C 0.511 175.607 174.990 0.177 0.000 1.171 65 C CA -0.409 58.716 59.018 0.179 0.000 1.394 65 C CB 1.236 29.085 27.740 0.181 0.000 1.990 65 C HN 1.008 nan 8.230 nan 0.000 0.466 66 S N 3.363 119.175 115.700 0.187 0.000 2.545 66 S HA 0.330 4.800 4.470 0.000 0.000 0.275 66 S C 0.969 175.702 174.600 0.222 0.000 1.299 66 S CA 0.329 58.619 58.200 0.150 0.000 1.048 66 S CB 1.354 64.607 63.200 0.088 0.000 0.938 66 S HN 0.996 nan 8.310 nan 0.000 0.496 67 T N 0.038 114.686 114.554 0.157 0.000 3.035 67 T HA 0.478 4.828 4.350 0.000 0.000 0.259 67 T C 1.245 175.988 174.700 0.072 0.000 1.078 67 T CA 0.274 62.487 62.100 0.189 0.000 1.132 67 T CB -1.064 67.870 68.868 0.109 0.000 0.900 67 T HN 1.937 nan 8.240 nan 0.000 0.480 68 G N 1.198 109.984 108.800 -0.023 0.000 2.796 68 G HA2 -0.091 3.869 3.960 0.000 0.000 0.571 68 G HA3 -0.091 3.869 3.960 0.000 0.000 0.571 68 G C -0.651 174.223 174.900 -0.044 0.000 1.370 68 G CA -0.584 44.460 45.100 -0.093 0.000 0.856 68 G HN 0.616 nan 8.290 nan 0.000 0.538 69 I N 2.140 122.676 120.570 -0.055 0.000 2.441 69 I HA 0.506 4.676 4.170 0.000 0.000 0.287 69 I C 1.148 177.252 176.117 -0.020 0.000 1.049 69 I CA 1.413 62.694 61.300 -0.031 0.000 1.381 69 I CB 0.699 38.674 38.000 -0.042 0.000 1.409 69 I HN 2.045 nan 8.210 nan 0.000 0.523 70 G N 3.911 112.709 108.800 -0.004 0.000 2.663 70 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 70 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 70 G C 0.541 175.443 174.900 0.003 0.000 1.246 70 G CA -0.483 44.616 45.100 -0.001 0.000 0.795 70 G HN 0.940 nan 8.290 nan 0.000 0.627 71 G N 0.531 109.331 108.800 0.001 0.000 2.446 71 G HA2 0.045 4.005 3.960 0.000 0.000 0.217 71 G HA3 0.045 4.005 3.960 0.000 0.000 0.217 71 G C 0.166 175.073 174.900 0.012 0.000 1.168 71 G CA 2.116 47.217 45.100 0.002 0.000 0.771 71 G HN 0.699 nan 8.290 nan 0.000 0.551 72 P HA -0.144 nan 4.420 nan 0.000 0.214 72 P C 2.428 179.756 177.300 0.047 0.000 1.163 72 P CA 2.454 65.557 63.100 0.005 0.000 0.889 72 P CB -0.242 31.452 31.700 -0.011 0.000 0.790 73 S N -2.310 113.428 115.700 0.063 0.000 2.406 73 S HA -0.086 4.384 4.470 0.000 0.000 0.228 73 S C 1.908 176.643 174.600 0.224 0.000 1.020 73 S CA 1.560 59.861 58.200 0.170 0.000 0.965 73 S CB -1.853 61.379 63.200 0.053 0.000 0.798 73 S HN 0.095 nan 8.310 nan 0.000 0.488 74 T N 3.198 117.814 114.554 0.104 0.000 2.746 74 T HA -0.117 4.233 4.350 0.000 0.000 0.267 74 T C 2.359 177.059 174.700 0.001 0.000 1.039 74 T CA 1.839 63.971 62.100 0.054 0.000 1.142 74 T CB -0.726 68.141 68.868 -0.002 0.000 0.866 74 T HN 0.781 nan 8.240 nan 0.000 0.444 75 S N 1.411 117.124 115.700 0.020 0.000 2.382 75 S HA -0.059 4.411 4.470 0.000 0.000 0.228 75 S C 2.082 176.709 174.600 0.045 0.000 1.027 75 S CA 0.889 59.117 58.200 0.046 0.000 0.991 75 S CB -0.795 62.545 63.200 0.232 0.000 0.823 75 S HN 0.502 nan 8.310 nan 0.000 0.469 76 I N 2.163 122.749 120.570 0.027 0.000 2.202 76 I HA -0.110 4.060 4.170 0.000 0.000 0.242 76 I C 3.115 179.142 176.117 -0.151 0.000 1.091 76 I CA 1.125 62.385 61.300 -0.067 0.000 1.368 76 I CB -0.694 37.196 38.000 -0.183 0.000 1.058 76 I HN 0.437 nan 8.210 nan 0.000 0.410 77 A N 0.423 123.163 122.820 -0.135 0.000 1.877 77 A HA -0.151 4.169 4.320 0.000 0.000 0.216 77 A C 2.412 179.976 177.584 -0.034 0.000 1.186 77 A CA 1.807 53.772 52.037 -0.120 0.000 0.620 77 A CB -0.982 18.078 19.000 0.100 0.000 0.822 77 A HN 0.234 nan 8.150 nan 0.000 0.443 78 V N 0.197 120.047 119.914 -0.107 0.000 2.358 78 V HA -0.231 3.889 4.120 0.000 0.000 0.246 78 V C 2.633 178.658 176.094 -0.115 0.000 1.047 78 V CA 2.424 64.549 62.300 -0.292 0.000 1.035 78 V CB -0.753 30.692 31.823 -0.630 0.000 0.658 78 V HN 0.750 nan 8.190 nan 0.000 0.452 79 E N 0.939 121.099 120.200 -0.067 0.000 2.051 79 E HA -0.235 4.115 4.350 0.000 0.000 0.192 79 E C 2.091 178.718 176.600 0.045 0.000 0.991 79 E CA 1.903 58.313 56.400 0.018 0.000 0.799 79 E CB -0.298 29.448 29.700 0.077 0.000 0.748 79 E HN 0.671 nan 8.360 nan 0.000 0.449 80 E N -0.229 119.984 120.200 0.022 0.000 2.152 80 E HA -0.082 4.268 4.350 0.000 0.000 0.192 80 E C 2.232 178.851 176.600 0.033 0.000 0.983 80 E CA 0.759 57.165 56.400 0.009 0.000 0.818 80 E CB -0.076 29.606 29.700 -0.030 0.000 0.758 80 E HN 0.301 nan 8.360 nan 0.000 0.467 81 L N 0.565 121.842 121.223 0.091 0.000 2.093 81 L HA -0.140 4.200 4.340 0.000 0.000 0.208 81 L C 2.541 179.505 176.870 0.157 0.000 1.085 81 L CA 0.890 55.818 54.840 0.146 0.000 0.755 81 L CB -0.342 41.891 42.059 0.289 0.000 0.904 81 L HN 0.131 nan 8.230 nan 0.000 0.435 82 A N -0.670 122.287 122.820 0.228 0.000 1.933 82 A HA -0.246 4.074 4.320 0.000 0.000 0.218 82 A C 2.198 179.829 177.584 0.080 0.000 1.175 82 A CA 1.436 53.583 52.037 0.182 0.000 0.628 82 A CB -0.398 18.710 19.000 0.181 0.000 0.814 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 Q N -0.752 119.078 119.800 0.051 0.000 2.167 83 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 83 Q C 1.526 177.523 176.000 -0.003 0.000 0.970 83 Q CA 1.045 56.855 55.803 0.011 0.000 0.855 83 Q CB -0.187 28.541 28.738 -0.018 0.000 0.911 83 Q HN 0.683 nan 8.270 nan 0.000 0.438 84 L N -1.453 119.773 121.223 0.004 0.000 2.591 84 L HA 0.167 4.507 4.340 0.000 0.000 0.228 84 L C 1.119 177.982 176.870 -0.011 0.000 1.133 84 L CA 0.489 55.324 54.840 -0.009 0.000 0.880 84 L CB 0.365 42.419 42.059 -0.007 0.000 1.033 84 L HN 0.380 nan 8.230 nan 0.000 0.450 85 G N -0.383 108.415 108.800 -0.004 0.000 2.192 85 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 85 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 85 G C 0.221 175.095 174.900 -0.043 0.000 0.999 85 G CA -0.719 44.371 45.100 -0.017 0.000 0.659 85 G HN 0.057 nan 8.290 nan 0.000 0.503 86 I N 1.374 121.906 120.570 -0.063 0.000 2.533 86 I HA 0.294 4.465 4.170 0.000 0.000 0.284 86 I C 1.314 177.322 176.117 -0.180 0.000 1.109 86 I CA 0.251 61.428 61.300 -0.205 0.000 1.412 86 I CB 0.928 38.711 38.000 -0.363 0.000 1.396 86 I HN 0.127 nan 8.210 nan 0.000 0.543 87 R N 3.071 123.442 120.500 -0.214 0.000 2.469 87 R HA 0.196 4.536 4.340 0.000 0.000 0.250 87 R C -0.249 175.994 176.300 -0.095 0.000 0.909 87 R CA 0.184 56.240 56.100 -0.074 0.000 1.050 87 R CB 0.704 30.988 30.300 -0.027 0.000 1.256 87 R HN 0.538 nan 8.270 nan 0.000 0.550 88 T N 1.156 115.522 114.554 -0.314 0.000 2.881 88 T HA 0.572 4.922 4.350 0.000 0.000 0.290 88 T C -1.020 173.421 174.700 -0.432 0.000 1.000 88 T CA -0.320 61.656 62.100 -0.206 0.000 0.978 88 T CB 1.346 70.146 68.868 -0.113 0.000 0.997 88 T HN -0.151 nan 8.240 nan 0.000 0.443 89 F N 2.303 122.250 119.950 -0.005 0.000 2.529 89 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 89 F C -0.333 175.463 175.800 -0.007 0.000 1.118 89 F CA -1.079 56.918 58.000 -0.006 0.000 0.915 89 F CB 1.495 40.488 39.000 -0.012 0.000 1.161 89 F HN 0.221 nan 8.300 nan 0.000 0.445 90 L N 4.124 125.433 121.223 0.143 0.000 2.342 90 L HA 0.506 4.846 4.340 0.000 0.000 0.276 90 L C -0.157 176.762 176.870 0.081 0.000 0.997 90 L CA -0.629 54.260 54.840 0.082 0.000 0.838 90 L CB 1.757 43.834 42.059 0.031 0.000 1.224 90 L HN 0.584 nan 8.230 nan 0.000 0.416 91 R N 4.117 124.657 120.500 0.067 0.000 2.265 91 R HA 0.497 4.837 4.340 0.000 0.000 0.314 91 R C -0.873 175.442 176.300 0.025 0.000 1.053 91 R CA -0.323 55.806 56.100 0.049 0.000 0.931 91 R CB 1.112 31.432 30.300 0.034 0.000 1.024 91 R HN 0.614 nan 8.270 nan 0.000 0.457 92 I N 4.440 125.023 120.570 0.022 0.000 2.389 92 I HA 0.528 4.698 4.170 0.000 0.000 0.288 92 I C -0.573 175.550 176.117 0.009 0.000 0.999 92 I CA -0.269 61.035 61.300 0.008 0.000 1.129 92 I CB 1.397 39.398 38.000 0.001 0.000 1.288 92 I HN 0.795 nan 8.210 nan 0.000 0.444 93 G N 4.127 112.931 108.800 0.006 0.000 2.816 93 G HA2 0.648 4.608 3.960 0.000 0.000 0.288 93 G HA3 0.648 4.608 3.960 0.000 0.000 0.288 93 G C -0.856 174.050 174.900 0.011 0.000 1.334 93 G CA -0.508 44.598 45.100 0.010 0.000 0.978 93 G HN 0.561 nan 8.290 nan 0.000 0.493 94 T N -2.723 111.842 114.554 0.019 0.000 2.943 94 T HA 0.728 5.078 4.350 0.000 0.000 0.284 94 T C -0.246 174.476 174.700 0.036 0.000 1.015 94 T CA -0.615 61.501 62.100 0.026 0.000 1.042 94 T CB 1.979 70.866 68.868 0.031 0.000 1.055 94 T HN 0.812 nan 8.240 nan 0.000 0.500 95 T N -0.426 114.149 114.554 0.035 0.000 2.840 95 T HA 0.640 4.990 4.350 0.000 0.000 0.317 95 T C -0.754 173.964 174.700 0.030 0.000 1.401 95 T CA -0.460 61.660 62.100 0.034 0.000 1.028 95 T CB 1.355 70.232 68.868 0.015 0.000 1.317 95 T HN 1.156 nan 8.240 nan 0.000 0.495 96 G N 1.574 110.394 108.800 0.032 0.000 2.437 96 G HA2 0.661 4.621 3.960 0.000 0.000 0.315 96 G HA3 0.661 4.621 3.960 0.000 0.000 0.315 96 G C 0.005 174.911 174.900 0.010 0.000 1.210 96 G CA -0.174 44.941 45.100 0.024 0.000 0.943 96 G HN 0.983 nan 8.290 nan 0.000 0.471 97 A N 2.038 124.842 122.820 -0.027 0.000 2.386 97 A HA 0.559 4.879 4.320 0.000 0.000 0.248 97 A C 1.074 178.614 177.584 -0.072 0.000 1.082 97 A CA -0.232 51.757 52.037 -0.081 0.000 0.789 97 A CB 0.254 19.184 19.000 -0.117 0.000 1.025 97 A HN 1.329 nan 8.150 nan 0.000 0.490 98 I N -2.509 117.990 120.570 -0.117 0.000 4.240 98 I HA 0.241 4.411 4.170 0.000 0.000 0.331 98 I C -0.106 175.944 176.117 -0.110 0.000 1.381 98 I CA -0.324 60.927 61.300 -0.082 0.000 1.136 98 I CB 0.232 38.182 38.000 -0.084 0.000 1.137 98 I HN 0.322 nan 8.210 nan 0.000 0.411 99 Q N 2.253 121.928 119.800 -0.207 0.000 2.241 99 Q HA 0.364 4.704 4.340 0.000 0.000 0.254 99 Q C -1.897 173.918 176.000 -0.309 0.000 0.917 99 Q CA -1.934 53.697 55.803 -0.288 0.000 0.919 99 Q CB 1.728 30.146 28.738 -0.532 0.000 1.237 99 Q HN 0.002 nan 8.270 nan 0.000 0.434 100 P HA -0.161 nan 4.420 nan 0.000 0.219 100 P C 0.638 177.896 177.300 -0.070 0.000 1.146 100 P CA 1.477 64.532 63.100 -0.076 0.000 0.808 100 P CB 0.128 31.832 31.700 0.007 0.000 0.779 101 H N -2.455 116.587 119.070 -0.047 0.000 2.548 101 H HA 0.202 4.758 4.556 0.000 0.000 0.268 101 H C 0.540 175.828 175.328 -0.067 0.000 0.975 101 H CA -0.128 55.900 56.048 -0.033 0.000 1.195 101 H CB -1.010 28.744 29.762 -0.013 0.000 1.397 101 H HN 0.060 nan 8.280 nan 0.000 0.572 102 I N 2.125 122.442 120.570 -0.422 0.000 2.312 102 I HA 0.138 4.308 4.170 0.000 0.000 0.291 102 I C -0.407 175.643 176.117 -0.111 0.000 1.031 102 I CA -0.431 60.668 61.300 -0.336 0.000 1.293 102 I CB 0.885 38.551 38.000 -0.558 0.000 1.403 102 I HN 0.241 nan 8.210 nan 0.000 0.484 103 N N 4.060 122.768 118.700 0.013 0.000 2.476 103 N HA 0.350 5.090 4.740 0.000 0.000 0.275 103 N C -0.726 174.803 175.510 0.031 0.000 1.190 103 N CA -0.547 52.519 53.050 0.028 0.000 0.977 103 N CB 1.255 39.777 38.487 0.058 0.000 1.200 103 N HN 0.209 nan 8.380 nan 0.000 0.515 104 V N 0.958 120.888 119.914 0.027 0.000 2.529 104 V HA 0.323 4.443 4.120 0.000 0.000 0.292 104 V C 1.395 177.519 176.094 0.050 0.000 1.028 104 V CA 1.295 63.615 62.300 0.032 0.000 1.074 104 V CB 0.069 31.908 31.823 0.026 0.000 0.958 104 V HN 1.017 nan 8.190 nan 0.000 0.481 105 G N 3.838 112.674 108.800 0.060 0.000 2.238 105 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 105 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 105 G C -0.072 174.895 174.900 0.111 0.000 0.996 105 G CA -0.089 45.064 45.100 0.088 0.000 0.632 105 G HN 0.669 nan 8.290 nan 0.000 0.503 106 D N 0.111 120.570 120.400 0.098 0.000 2.400 106 D HA 0.451 5.091 4.640 0.000 0.000 0.238 106 D C 0.316 176.656 176.300 0.066 0.000 1.157 106 D CA 0.159 54.225 54.000 0.111 0.000 0.889 106 D CB 1.921 42.840 40.800 0.199 0.000 1.199 106 D HN 0.331 nan 8.370 nan 0.000 0.436 107 V N 2.366 122.296 119.914 0.028 0.000 2.513 107 V HA 0.449 4.569 4.120 0.000 0.000 0.299 107 V C -0.835 175.276 176.094 0.028 0.000 1.035 107 V CA -0.626 61.663 62.300 -0.019 0.000 0.889 107 V CB 1.153 32.901 31.823 -0.126 0.000 0.988 107 V HN 0.326 nan 8.190 nan 0.000 0.440 108 L N 6.682 127.918 121.223 0.021 0.000 2.333 108 L HA 0.618 4.958 4.340 0.000 0.000 0.280 108 L C -0.814 176.060 176.870 0.006 0.000 1.004 108 L CA -0.869 53.993 54.840 0.038 0.000 0.820 108 L CB 1.957 44.033 42.059 0.030 0.000 1.247 108 L HN 0.313 nan 8.230 nan 0.000 0.416 109 V N 1.749 121.667 119.914 0.007 0.000 2.370 109 V HA 0.307 4.427 4.120 0.000 0.000 0.283 109 V C 0.296 176.388 176.094 -0.003 0.000 1.023 109 V CA -0.368 61.927 62.300 -0.009 0.000 0.857 109 V CB 1.712 33.521 31.823 -0.023 0.000 0.985 109 V HN 0.735 nan 8.190 nan 0.000 0.443 110 T N 3.943 118.491 114.554 -0.009 0.000 2.743 110 T HA 0.188 4.538 4.350 0.000 0.000 0.293 110 T C 1.200 175.897 174.700 -0.004 0.000 0.945 110 T CA -0.210 61.883 62.100 -0.010 0.000 1.030 110 T CB 1.249 70.107 68.868 -0.017 0.000 0.912 110 T HN 0.817 nan 8.240 nan 0.000 0.483 111 T N 2.094 116.648 114.554 0.001 0.000 2.937 111 T HA 0.407 4.757 4.350 0.000 0.000 0.260 111 T C 0.789 175.494 174.700 0.009 0.000 1.051 111 T CA 0.359 62.467 62.100 0.014 0.000 1.141 111 T CB 0.165 69.047 68.868 0.024 0.000 0.879 111 T HN 0.782 nan 8.240 nan 0.000 0.459 112 A N 0.129 122.944 122.820 -0.008 0.000 2.608 112 A HA 0.671 4.991 4.320 0.000 0.000 0.292 112 A C -1.072 176.489 177.584 -0.039 0.000 1.066 112 A CA -0.730 51.297 52.037 -0.017 0.000 0.676 112 A CB 1.247 20.236 19.000 -0.019 0.000 1.277 112 A HN 0.074 nan 8.150 nan 0.000 0.413 113 S N -0.125 115.551 115.700 -0.041 0.000 2.501 113 S HA 0.579 5.049 4.470 0.000 0.000 0.301 113 S C -0.216 174.327 174.600 -0.096 0.000 1.096 113 S CA -0.523 57.634 58.200 -0.072 0.000 1.063 113 S CB 1.612 64.781 63.200 -0.051 0.000 1.042 113 S HN 0.832 nan 8.310 nan 0.000 0.494 114 V N 3.562 123.366 119.914 -0.183 0.000 2.521 114 V HA 0.169 4.289 4.120 0.000 0.000 0.286 114 V C 0.666 176.672 176.094 -0.146 0.000 1.034 114 V CA 0.093 62.245 62.300 -0.248 0.000 1.045 114 V CB 0.010 31.474 31.823 -0.597 0.000 0.974 114 V HN 0.696 nan 8.190 nan 0.000 0.480 115 R N 5.270 125.739 120.500 -0.052 0.000 2.891 115 R HA 0.328 4.668 4.340 0.000 0.000 0.248 115 R C -0.029 176.319 176.300 0.080 0.000 1.439 115 R CA -0.144 55.971 56.100 0.026 0.000 1.288 115 R CB 0.050 30.389 30.300 0.065 0.000 1.212 115 R HN 0.668 nan 8.270 nan 0.000 0.605 116 L N 1.996 123.272 121.223 0.088 0.000 2.912 116 L HA 0.166 4.506 4.340 0.000 0.000 0.240 116 L C 0.160 177.130 176.870 0.167 0.000 1.262 116 L CA -0.292 54.675 54.840 0.211 0.000 1.058 116 L CB -0.648 41.584 42.059 0.289 0.000 1.383 116 L HN 0.454 nan 8.230 nan 0.000 0.512 117 D N -1.329 119.140 120.400 0.115 0.000 2.450 117 D HA 0.308 4.948 4.640 0.000 0.000 0.238 117 D C 0.693 177.042 176.300 0.082 0.000 1.020 117 D CA -0.434 53.614 54.000 0.080 0.000 1.010 117 D CB 1.990 42.819 40.800 0.048 0.000 1.342 117 D HN -0.060 nan 8.370 nan 0.000 0.530 118 G N -0.643 108.184 108.800 0.045 0.000 2.576 118 G HA2 0.176 4.136 3.960 0.000 0.000 0.210 118 G HA3 0.176 4.136 3.960 0.000 0.000 0.210 118 G C 1.326 176.197 174.900 -0.049 0.000 1.143 118 G CA 0.623 45.743 45.100 0.034 0.000 0.819 118 G HN 0.623 nan 8.290 nan 0.000 0.534 119 A N 1.720 124.468 122.820 -0.120 0.000 1.972 119 A HA -0.028 4.292 4.320 0.000 0.000 0.219 119 A C 2.693 180.343 177.584 0.109 0.000 1.169 119 A CA 2.443 54.364 52.037 -0.194 0.000 0.635 119 A CB -0.724 18.242 19.000 -0.056 0.000 0.810 119 A HN 0.730 nan 8.150 nan 0.000 0.446 120 S N 0.281 116.076 115.700 0.158 0.000 2.383 120 S HA -0.146 4.324 4.470 0.000 0.000 0.229 120 S C 1.760 176.520 174.600 0.266 0.000 1.030 120 S CA 1.552 59.894 58.200 0.236 0.000 1.002 120 S CB -0.800 62.482 63.200 0.137 0.000 0.829 120 S HN 0.460 nan 8.310 nan 0.000 0.467 121 L N 0.777 122.131 121.223 0.218 0.000 2.275 121 L HA -0.024 4.316 4.340 0.000 0.000 0.215 121 L C 2.327 179.311 176.870 0.189 0.000 1.119 121 L CA 1.201 56.163 54.840 0.202 0.000 0.790 121 L CB -0.746 41.432 42.059 0.198 0.000 0.919 121 L HN 0.508 nan 8.230 nan 0.000 0.443 122 H N -1.803 117.223 119.070 -0.073 0.000 2.547 122 H HA 0.024 4.580 4.556 0.000 0.000 0.266 122 H C 1.189 176.168 175.328 -0.583 0.000 0.988 122 H CA 0.441 56.296 56.048 -0.322 0.000 1.147 122 H CB 0.373 29.879 29.762 -0.426 0.000 1.365 122 H HN 0.356 nan 8.280 nan 0.000 0.589 123 F N -0.360 119.620 119.950 0.049 0.000 2.699 123 F HA 0.431 4.958 4.527 -0.000 0.000 0.295 123 F C 0.834 176.554 175.800 -0.133 0.000 1.052 123 F CA -0.061 57.911 58.000 -0.047 0.000 1.239 123 F CB 1.012 39.972 39.000 -0.067 0.000 1.018 123 F HN -0.038 nan 8.300 nan 0.000 0.627 124 A N 0.489 123.342 122.820 0.055 0.000 2.574 124 A HA 0.644 4.964 4.320 0.000 0.000 0.297 124 A C -2.811 174.798 177.584 0.042 0.000 1.062 124 A CA -1.474 50.515 52.037 -0.081 0.000 0.686 124 A CB 0.728 19.486 19.000 -0.404 0.000 1.285 124 A HN -0.176 nan 8.150 nan 0.000 0.403 125 P HA 0.116 nan 4.420 nan 0.000 0.270 125 P C 0.909 178.295 177.300 0.143 0.000 1.223 125 P CA -0.311 62.843 63.100 0.091 0.000 0.785 125 P CB 0.669 32.417 31.700 0.081 0.000 0.923 126 L N 1.818 123.112 121.223 0.120 0.000 2.081 126 L HA -0.219 4.121 4.340 0.000 0.000 0.212 126 L C 2.287 179.237 176.870 0.135 0.000 1.080 126 L CA 1.960 56.875 54.840 0.125 0.000 0.754 126 L CB -1.276 40.843 42.059 0.101 0.000 0.893 126 L HN 0.486 nan 8.230 nan 0.000 0.433 127 E N -1.183 119.094 120.200 0.129 0.000 2.338 127 E HA -0.254 4.096 4.350 0.000 0.000 0.197 127 E C 0.799 177.474 176.600 0.124 0.000 1.007 127 E CA 0.150 56.614 56.400 0.108 0.000 0.849 127 E CB -0.756 28.997 29.700 0.089 0.000 0.774 127 E HN 0.414 nan 8.360 nan 0.000 0.506 128 F N 4.262 124.236 119.950 0.039 0.000 2.495 128 F HA 0.182 4.709 4.527 0.000 0.000 0.365 128 F C -1.953 173.866 175.800 0.032 0.000 1.090 128 F CA -2.522 55.501 58.000 0.037 0.000 1.235 128 F CB 0.646 39.673 39.000 0.046 0.000 1.119 128 F HN -0.142 nan 8.300 nan 0.000 0.562 129 P HA 0.132 nan 4.420 nan 0.000 0.276 129 P C -1.160 176.147 177.300 0.012 0.000 1.235 129 P CA -0.365 62.648 63.100 -0.146 0.000 0.772 129 P CB 1.174 32.724 31.700 -0.250 0.000 0.871 130 A N 4.026 126.884 122.820 0.063 0.000 3.063 130 A HA 0.240 4.560 4.320 0.000 0.000 0.263 130 A C 0.283 177.888 177.584 0.035 0.000 1.736 130 A CA -0.305 51.781 52.037 0.082 0.000 1.408 130 A CB -0.957 18.074 19.000 0.051 0.000 1.108 130 A HN 0.464 nan 8.150 nan 0.000 0.621 131 V N 1.647 121.581 119.914 0.034 0.000 2.481 131 V HA 0.662 4.782 4.120 0.000 0.000 0.286 131 V C 0.652 176.771 176.094 0.041 0.000 1.042 131 V CA -0.203 62.106 62.300 0.016 0.000 0.928 131 V CB 1.349 33.160 31.823 -0.021 0.000 0.986 131 V HN 0.861 nan 8.190 nan 0.000 0.462 132 A N 4.294 127.137 122.820 0.037 0.000 2.351 132 A HA 0.388 4.708 4.320 0.000 0.000 0.257 132 A C 0.057 177.683 177.584 0.070 0.000 1.087 132 A CA -0.281 51.783 52.037 0.044 0.000 0.798 132 A CB 0.189 19.206 19.000 0.027 0.000 1.033 132 A HN 1.021 nan 8.150 nan 0.000 0.488 133 D N 0.635 121.079 120.400 0.073 0.000 2.458 133 D HA 0.053 4.693 4.640 0.000 0.000 0.243 133 D C 0.692 177.056 176.300 0.108 0.000 1.146 133 D CA 0.110 54.169 54.000 0.099 0.000 0.877 133 D CB 0.085 40.936 40.800 0.085 0.000 1.176 133 D HN 0.416 nan 8.370 nan 0.000 0.461 134 F N 3.244 123.201 119.950 0.012 0.000 2.126 134 F HA -0.134 4.393 4.527 0.000 0.000 0.299 134 F C 1.789 177.593 175.800 0.006 0.000 1.096 134 F CA 1.450 59.454 58.000 0.006 0.000 1.255 134 F CB 0.138 39.140 39.000 0.003 0.000 0.997 134 F HN 0.532 nan 8.300 nan 0.000 0.479 135 E N -0.623 119.566 120.200 -0.018 0.000 2.106 135 E HA -0.206 4.144 4.350 0.000 0.000 0.192 135 E C 2.322 178.842 176.600 -0.132 0.000 0.984 135 E CA 1.366 57.701 56.400 -0.108 0.000 0.806 135 E CB -0.424 29.293 29.700 0.028 0.000 0.750 135 E HN 0.451 nan 8.360 nan 0.000 0.458 136 C N 0.461 119.721 119.300 -0.068 0.000 2.440 136 C HA -0.076 4.384 4.460 0.000 0.000 0.278 136 C C 2.824 177.759 174.990 -0.092 0.000 1.295 136 C CA 1.007 59.993 59.018 -0.054 0.000 1.738 136 C CB -0.854 26.884 27.740 -0.003 0.000 1.987 136 C HN 0.501 nan 8.230 nan 0.000 0.492 137 T N 0.531 115.008 114.554 -0.129 0.000 2.777 137 T HA -0.146 4.204 4.350 0.000 0.000 0.266 137 T C 1.822 176.394 174.700 -0.213 0.000 1.040 137 T CA 2.088 64.100 62.100 -0.146 0.000 1.141 137 T CB -0.528 68.263 68.868 -0.128 0.000 0.868 137 T HN 0.567 nan 8.240 nan 0.000 0.444 138 T N 2.112 116.448 114.554 -0.363 0.000 2.746 138 T HA -0.045 4.305 4.350 0.000 0.000 0.267 138 T C 2.419 177.007 174.700 -0.187 0.000 1.039 138 T CA 1.192 63.087 62.100 -0.341 0.000 1.142 138 T CB -0.569 67.999 68.868 -0.499 0.000 0.866 138 T HN 0.438 nan 8.240 nan 0.000 0.444 139 A N 1.035 123.763 122.820 -0.153 0.000 1.902 139 A HA 0.013 4.333 4.320 0.000 0.000 0.217 139 A C 2.289 179.826 177.584 -0.078 0.000 1.181 139 A CA 1.241 53.221 52.037 -0.095 0.000 0.623 139 A CB -0.788 18.168 19.000 -0.073 0.000 0.818 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 L N -0.847 120.328 121.223 -0.080 0.000 2.109 140 L HA -0.104 4.236 4.340 0.000 0.000 0.207 140 L C 2.488 179.316 176.870 -0.071 0.000 1.086 140 L CA 0.706 55.507 54.840 -0.066 0.000 0.760 140 L CB -0.360 41.665 42.059 -0.056 0.000 0.910 140 L HN 0.234 nan 8.230 nan 0.000 0.437 141 V N -0.288 119.577 119.914 -0.081 0.000 2.307 141 V HA -0.250 3.870 4.120 0.000 0.000 0.245 141 V C 2.320 178.374 176.094 -0.067 0.000 1.045 141 V CA 1.722 63.977 62.300 -0.075 0.000 1.024 141 V CB -0.344 31.431 31.823 -0.080 0.000 0.651 141 V HN 0.418 nan 8.190 nan 0.000 0.449 142 E N 0.104 120.261 120.200 -0.071 0.000 2.106 142 E HA -0.147 4.203 4.350 0.000 0.000 0.192 142 E C 2.276 178.848 176.600 -0.046 0.000 0.984 142 E CA 1.177 57.544 56.400 -0.056 0.000 0.806 142 E CB -0.308 29.357 29.700 -0.057 0.000 0.750 142 E HN 0.587 nan 8.360 nan 0.000 0.458 143 A N 1.073 123.863 122.820 -0.050 0.000 2.019 143 A HA -0.081 4.239 4.320 0.000 0.000 0.219 143 A C 2.279 179.836 177.584 -0.045 0.000 1.164 143 A CA 1.525 53.537 52.037 -0.042 0.000 0.644 143 A CB -0.402 18.572 19.000 -0.043 0.000 0.805 143 A HN 0.296 nan 8.150 nan 0.000 0.449 144 A N -0.404 122.381 122.820 -0.059 0.000 1.930 144 A HA -0.040 4.280 4.320 0.000 0.000 0.215 144 A C 2.106 179.663 177.584 -0.046 0.000 1.176 144 A CA 1.495 53.489 52.037 -0.072 0.000 0.632 144 A CB -0.301 18.646 19.000 -0.088 0.000 0.819 144 A HN 0.473 nan 8.150 nan 0.000 0.445 145 K N -0.391 119.985 120.400 -0.040 0.000 2.057 145 K HA -0.099 4.221 4.320 0.000 0.000 0.206 145 K C 2.426 179.018 176.600 -0.014 0.000 1.050 145 K CA 1.330 57.601 56.287 -0.027 0.000 0.935 145 K CB -0.188 32.294 32.500 -0.030 0.000 0.715 145 K HN 0.454 nan 8.250 nan 0.000 0.439 146 S N 1.450 117.141 115.700 -0.015 0.000 2.382 146 S HA -0.129 4.341 4.470 0.000 0.000 0.228 146 S C 1.855 176.458 174.600 0.005 0.000 1.027 146 S CA 1.401 59.596 58.200 -0.007 0.000 0.991 146 S CB -0.142 63.052 63.200 -0.011 0.000 0.823 146 S HN 0.404 nan 8.310 nan 0.000 0.469 147 I N -1.570 119.008 120.570 0.013 0.000 3.956 147 I HA 0.488 4.658 4.170 0.000 0.000 0.333 147 I C 0.673 176.835 176.117 0.074 0.000 1.302 147 I CA 0.398 61.724 61.300 0.042 0.000 1.122 147 I CB -0.025 38.008 38.000 0.054 0.000 1.013 147 I HN 0.283 nan 8.210 nan 0.000 0.405 148 G N 1.334 110.166 108.800 0.053 0.000 3.450 148 G HA2 0.314 4.274 3.960 0.000 0.000 0.668 148 G HA3 0.314 4.274 3.960 0.000 0.000 0.668 148 G C -0.506 174.472 174.900 0.130 0.000 0.941 148 G CA -0.281 44.857 45.100 0.064 0.000 0.766 148 G HN 1.258 nan 8.290 nan 0.000 0.451 149 A N 1.890 124.752 122.820 0.071 0.000 2.608 149 A HA 0.931 5.251 4.320 0.000 0.000 0.292 149 A C -0.005 177.583 177.584 0.008 0.000 1.066 149 A CA 0.138 52.227 52.037 0.087 0.000 0.676 149 A CB 1.065 20.006 19.000 -0.098 0.000 1.277 149 A HN 1.677 nan 8.150 nan 0.000 0.413 150 T N 2.532 117.095 114.554 0.016 0.000 2.727 150 T HA 0.518 4.868 4.350 0.000 0.000 0.295 150 T C -0.126 174.495 174.700 -0.132 0.000 0.915 150 T CA 0.413 62.478 62.100 -0.057 0.000 1.066 150 T CB 0.056 68.928 68.868 0.007 0.000 0.891 150 T HN 0.593 nan 8.240 nan 0.000 0.516 151 T N 4.579 118.989 114.554 -0.240 0.000 2.824 151 T HA 0.391 4.741 4.350 0.000 0.000 0.282 151 T C -0.537 173.933 174.700 -0.383 0.000 0.993 151 T CA -0.789 61.183 62.100 -0.213 0.000 0.967 151 T CB 0.852 69.646 68.868 -0.123 0.000 0.960 151 T HN 0.546 nan 8.240 nan 0.000 0.441 152 H N 1.127 120.203 119.070 0.010 0.000 2.538 152 H HA 0.561 5.117 4.556 0.000 0.000 0.353 152 H C -0.939 174.394 175.328 0.009 0.000 1.109 152 H CA -0.605 55.460 56.048 0.027 0.000 1.192 152 H CB 1.930 31.727 29.762 0.058 0.000 1.555 152 H HN 0.278 nan 8.280 nan 0.000 0.518 153 V N 2.207 122.190 119.914 0.115 0.000 2.448 153 V HA 0.700 4.820 4.120 0.000 0.000 0.295 153 V C 0.545 176.675 176.094 0.060 0.000 1.025 153 V CA -0.229 62.107 62.300 0.059 0.000 0.859 153 V CB 1.270 33.109 31.823 0.026 0.000 0.988 153 V HN 1.105 nan 8.190 nan 0.000 0.431 154 G N 3.204 112.027 108.800 0.037 0.000 2.392 154 G HA2 0.385 4.345 3.960 0.000 0.000 0.260 154 G HA3 0.385 4.345 3.960 0.000 0.000 0.260 154 G C -1.390 173.507 174.900 -0.005 0.000 1.226 154 G CA -0.388 44.726 45.100 0.023 0.000 0.913 154 G HN 0.512 nan 8.290 nan 0.000 0.483 155 V N 1.013 120.914 119.914 -0.022 0.000 2.509 155 V HA 0.618 4.738 4.120 0.000 0.000 0.284 155 V C 0.250 176.286 176.094 -0.097 0.000 1.047 155 V CA -0.086 62.180 62.300 -0.057 0.000 0.952 155 V CB 1.270 33.056 31.823 -0.061 0.000 0.988 155 V HN 0.737 nan 8.190 nan 0.000 0.469 156 T N 3.756 118.241 114.554 -0.115 0.000 2.823 156 T HA 0.630 4.980 4.350 0.000 0.000 0.279 156 T C 0.022 174.592 174.700 -0.217 0.000 0.998 156 T CA -0.276 61.735 62.100 -0.148 0.000 0.994 156 T CB 1.594 70.408 68.868 -0.090 0.000 0.960 156 T HN 0.907 nan 8.240 nan 0.000 0.448 157 A N 2.429 125.061 122.820 -0.314 0.000 2.302 157 A HA 0.583 4.903 4.320 0.000 0.000 0.295 157 A C 0.431 177.949 177.584 -0.110 0.000 1.235 157 A CA -0.414 51.401 52.037 -0.371 0.000 0.876 157 A CB 0.270 18.863 19.000 -0.678 0.000 1.133 157 A HN 0.632 nan 8.150 nan 0.000 0.533 158 S N 2.188 117.840 115.700 -0.080 0.000 2.461 158 S HA 0.494 4.964 4.470 0.000 0.000 0.322 158 S C -0.034 174.583 174.600 0.028 0.000 1.063 158 S CA -0.329 57.867 58.200 -0.006 0.000 1.120 158 S CB 0.280 63.469 63.200 -0.019 0.000 0.968 158 S HN 0.944 nan 8.310 nan 0.000 0.467 159 S N 3.223 118.948 115.700 0.042 0.000 2.509 159 S HA 0.349 4.819 4.470 0.000 0.000 0.297 159 S C 0.438 175.030 174.600 -0.013 0.000 1.118 159 S CA -0.602 57.606 58.200 0.014 0.000 1.074 159 S CB 1.170 64.331 63.200 -0.066 0.000 1.038 159 S HN 0.691 nan 8.310 nan 0.000 0.498 160 D N 2.220 122.614 120.400 -0.010 0.000 2.378 160 D HA 0.174 4.814 4.640 0.000 0.000 0.227 160 D C 0.034 176.315 176.300 -0.031 0.000 1.012 160 D CA 0.887 54.882 54.000 -0.008 0.000 0.905 160 D CB 0.288 41.096 40.800 0.014 0.000 0.895 160 D HN 0.439 nan 8.370 nan 0.000 0.532 161 T N -1.283 113.222 114.554 -0.082 0.000 2.912 161 T HA 0.173 4.523 4.350 0.000 0.000 0.299 161 T C 0.104 174.740 174.700 -0.107 0.000 1.052 161 T CA -0.688 61.367 62.100 -0.074 0.000 0.996 161 T CB 1.155 69.944 68.868 -0.132 0.000 1.070 161 T HN -0.175 nan 8.240 nan 0.000 0.465 162 F N 1.757 121.585 119.950 -0.203 0.000 2.270 162 F HA 0.167 4.694 4.527 0.000 0.000 0.295 162 F C 0.931 176.426 175.800 -0.507 0.000 1.087 162 F CA 1.161 58.933 58.000 -0.379 0.000 1.365 162 F CB 0.110 38.829 39.000 -0.468 0.000 1.056 162 F HN 0.702 nan 8.300 nan 0.000 0.506 163 Y N 0.512 120.775 120.300 -0.063 0.000 2.304 163 Y HA 0.122 4.672 4.550 0.000 0.000 0.265 163 Y C -0.430 175.304 175.900 -0.278 0.000 1.074 163 Y CA 0.470 58.488 58.100 -0.137 0.000 1.102 163 Y CB -2.000 36.456 38.460 -0.007 0.000 1.037 163 Y HN -0.203 nan 8.280 nan 0.000 0.484 164 P HA -0.101 nan 4.420 nan 0.000 0.217 164 P C 1.487 178.553 177.300 -0.389 0.000 1.150 164 P CA 2.198 65.162 63.100 -0.227 0.000 0.832 164 P CB -0.252 31.358 31.700 -0.149 0.000 0.787 165 G N -0.203 108.260 108.800 -0.561 0.000 2.509 165 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 165 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 165 G C 1.347 175.932 174.900 -0.525 0.000 1.124 165 G CA 0.285 44.874 45.100 -0.852 0.000 0.776 165 G HN 0.373 nan 8.290 nan 0.000 0.547 166 Q N -0.628 118.798 119.800 -0.623 0.000 2.179 166 Q HA 0.200 4.540 4.340 0.000 0.000 0.213 166 Q C -0.103 175.606 176.000 -0.485 0.000 0.833 166 Q CA -0.287 54.921 55.803 -0.992 0.000 0.990 166 Q CB 0.613 28.596 28.738 -1.259 0.000 1.132 166 Q HN 0.483 nan 8.270 nan 0.000 0.493 167 E N 1.448 121.470 120.200 -0.297 0.000 2.320 167 E HA -0.209 4.141 4.350 0.000 0.000 0.234 167 E C -0.823 175.626 176.600 -0.252 0.000 1.183 167 E CA 0.276 56.536 56.400 -0.232 0.000 0.713 167 E CB -0.501 29.210 29.700 0.018 0.000 1.226 167 E HN 0.345 nan 8.360 nan 0.000 0.382 168 R N 0.062 120.398 120.500 -0.274 0.000 2.254 168 R HA 0.224 4.564 4.340 0.000 0.000 0.318 168 R C 0.424 176.627 176.300 -0.162 0.000 1.031 168 R CA -0.098 55.941 56.100 -0.102 0.000 0.905 168 R CB 0.485 30.793 30.300 0.014 0.000 1.050 168 R HN 0.186 nan 8.270 nan 0.000 0.456 169 Y N -0.377 119.961 120.300 0.063 0.000 2.507 169 Y HA 0.011 4.561 4.550 0.000 0.000 0.263 169 Y C 0.905 176.832 175.900 0.045 0.000 1.093 169 Y CA -0.056 58.072 58.100 0.047 0.000 1.285 169 Y CB 0.487 38.964 38.460 0.029 0.000 1.115 169 Y HN 0.497 nan 8.280 nan 0.000 0.533 170 D N 1.696 122.214 120.400 0.196 0.000 2.662 170 D HA 0.054 4.694 4.640 0.000 0.000 0.228 170 D C 0.043 176.399 176.300 0.094 0.000 1.093 170 D CA 0.300 54.380 54.000 0.134 0.000 1.075 170 D CB -0.316 40.563 40.800 0.132 0.000 1.122 170 D HN 0.274 nan 8.370 nan 0.000 0.475 171 T N -2.454 112.129 114.554 0.048 0.000 2.831 171 T HA 0.174 4.524 4.350 0.000 0.000 0.287 171 T C 1.024 175.729 174.700 0.008 0.000 1.070 171 T CA -0.849 61.232 62.100 -0.032 0.000 1.010 171 T CB 0.494 69.313 68.868 -0.081 0.000 1.264 171 T HN 0.130 nan 8.240 nan 0.000 0.532 172 Y N 1.382 121.614 120.300 -0.113 0.000 2.128 172 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 172 Y C 2.769 178.646 175.900 -0.037 0.000 1.154 172 Y CA 2.725 60.782 58.100 -0.072 0.000 1.149 172 Y CB -0.293 38.114 38.460 -0.087 0.000 0.976 172 Y HN 0.751 nan 8.280 nan 0.000 0.505 173 S N -1.197 114.439 115.700 -0.106 0.000 2.406 173 S HA 0.152 4.622 4.470 0.000 0.000 0.224 173 S C 1.859 176.409 174.600 -0.084 0.000 1.030 173 S CA 0.644 58.750 58.200 -0.158 0.000 0.958 173 S CB -0.413 62.780 63.200 -0.011 0.000 0.811 173 S HN 0.998 nan 8.310 nan 0.000 0.489 174 G N 2.001 110.794 108.800 -0.012 0.000 2.148 174 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 174 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 174 G C 0.015 175.011 174.900 0.160 0.000 0.981 174 G CA 0.363 45.506 45.100 0.072 0.000 0.670 174 G HN 1.020 nan 8.290 nan 0.000 0.528 175 R N -1.331 119.224 120.500 0.092 0.000 2.803 175 R HA 0.825 5.165 4.340 0.000 0.000 0.276 175 R C -1.043 175.273 176.300 0.026 0.000 0.978 175 R CA -1.044 55.127 56.100 0.119 0.000 0.939 175 R CB 2.321 32.668 30.300 0.079 0.000 1.179 175 R HN 0.231 nan 8.270 nan 0.000 0.472 176 V N 2.930 122.874 119.914 0.050 0.000 2.487 176 V HA 0.239 4.359 4.120 0.000 0.000 0.298 176 V C 0.059 176.215 176.094 0.102 0.000 1.028 176 V CA -1.047 61.241 62.300 -0.019 0.000 0.860 176 V CB 1.805 33.507 31.823 -0.202 0.000 0.991 176 V HN 0.701 nan 8.190 nan 0.000 0.427 177 V N 5.998 125.990 119.914 0.131 0.000 2.928 177 V HA 0.006 4.126 4.120 0.000 0.000 0.307 177 V C 1.896 178.100 176.094 0.183 0.000 1.105 177 V CA 0.752 63.152 62.300 0.167 0.000 1.223 177 V CB 0.815 32.763 31.823 0.209 0.000 0.930 177 V HN 0.981 nan 8.190 nan 0.000 0.499 178 R N 2.894 123.475 120.500 0.135 0.000 2.113 178 R HA -0.253 4.087 4.340 0.000 0.000 0.244 178 R C 1.993 178.337 176.300 0.073 0.000 1.142 178 R CA 2.721 58.879 56.100 0.096 0.000 0.953 178 R CB -0.609 29.734 30.300 0.072 0.000 0.860 178 R HN 0.997 nan 8.270 nan 0.000 0.438 179 H N -0.983 118.072 119.070 -0.025 0.000 2.390 179 H HA -0.146 4.410 4.556 0.000 0.000 0.298 179 H C 1.117 176.249 175.328 -0.325 0.000 1.106 179 H CA 2.329 58.257 56.048 -0.199 0.000 1.297 179 H CB -0.139 29.451 29.762 -0.287 0.000 1.375 179 H HN 0.237 nan 8.280 nan 0.000 0.509 180 F N -0.229 119.749 119.950 0.047 0.000 2.695 180 F HA 0.212 4.739 4.527 0.000 0.000 0.303 180 F C 0.909 176.698 175.800 -0.019 0.000 1.091 180 F CA -0.222 57.779 58.000 0.002 0.000 1.300 180 F CB 0.359 39.402 39.000 0.071 0.000 1.071 180 F HN -0.165 nan 8.300 nan 0.000 0.578 181 K N 1.001 121.474 120.400 0.121 0.000 2.378 181 K HA 0.208 4.528 4.320 0.000 0.000 0.288 181 K C 1.019 177.640 176.600 0.036 0.000 1.057 181 K CA 0.788 57.147 56.287 0.120 0.000 0.971 181 K CB 0.352 32.920 32.500 0.114 0.000 0.975 181 K HN 0.422 nan 8.250 nan 0.000 0.475 182 G N 2.405 111.245 108.800 0.066 0.000 2.143 182 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 182 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 182 G C 0.820 175.649 174.900 -0.118 0.000 0.991 182 G CA 0.853 45.946 45.100 -0.012 0.000 0.689 182 G HN 0.670 nan 8.290 nan 0.000 0.522 183 S N -0.835 114.796 115.700 -0.114 0.000 2.395 183 S HA 0.072 4.542 4.470 0.000 0.000 0.225 183 S C 2.263 176.615 174.600 -0.414 0.000 1.027 183 S CA 1.489 59.474 58.200 -0.358 0.000 0.965 183 S CB -0.267 62.869 63.200 -0.107 0.000 0.812 183 S HN 0.640 nan 8.310 nan 0.000 0.482 184 M N 1.602 121.223 119.600 0.036 0.000 2.080 184 M HA -0.141 4.339 4.480 0.000 0.000 0.260 184 M C 2.400 178.733 176.300 0.055 0.000 1.068 184 M CA 2.045 57.475 55.300 0.217 0.000 1.109 184 M CB -0.297 32.484 32.600 0.301 0.000 1.342 184 M HN 0.479 nan 8.290 nan 0.000 0.405 185 E N -0.195 119.996 120.200 -0.014 0.000 2.118 185 E HA -0.236 4.114 4.350 0.000 0.000 0.195 185 E C 1.854 178.402 176.600 -0.086 0.000 0.992 185 E CA 1.261 57.641 56.400 -0.033 0.000 0.804 185 E CB 0.019 29.698 29.700 -0.035 0.000 0.741 185 E HN 0.523 nan 8.360 nan 0.000 0.458 186 E N -0.199 119.864 120.200 -0.228 0.000 2.051 186 E HA -0.187 4.163 4.350 0.000 0.000 0.192 186 E C 1.849 178.362 176.600 -0.146 0.000 0.991 186 E CA 1.083 57.305 56.400 -0.297 0.000 0.799 186 E CB -0.345 29.008 29.700 -0.578 0.000 0.748 186 E HN 0.499 nan 8.360 nan 0.000 0.449 187 W N 1.435 122.725 121.300 -0.018 0.000 2.363 187 W HA -0.166 4.494 4.660 0.000 0.000 0.296 187 W C 2.560 179.038 176.519 -0.068 0.000 1.212 187 W CA 0.211 57.523 57.345 -0.055 0.000 1.260 187 W CB -0.244 29.150 29.460 -0.109 0.000 1.131 187 W HN 0.160 nan 8.180 nan 0.000 0.530 188 Q N 0.409 120.294 119.800 0.141 0.000 2.061 188 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 188 Q C 2.509 178.542 176.000 0.056 0.000 0.984 188 Q CA 1.832 57.674 55.803 0.064 0.000 0.846 188 Q CB -0.615 28.145 28.738 0.036 0.000 0.902 188 Q HN 0.320 nan 8.270 nan 0.000 0.421 189 A N 0.265 123.110 122.820 0.041 0.000 2.015 189 A HA -0.110 4.210 4.320 0.000 0.000 0.219 189 A C 1.829 179.442 177.584 0.050 0.000 1.163 189 A CA 1.081 53.137 52.037 0.031 0.000 0.646 189 A CB -0.299 18.703 19.000 0.004 0.000 0.806 189 A HN 0.307 nan 8.150 nan 0.000 0.448 190 M N -1.403 118.248 119.600 0.085 0.000 2.561 190 M HA 0.166 4.646 4.480 0.000 0.000 0.238 190 M C 1.294 177.643 176.300 0.082 0.000 1.131 190 M CA 0.792 56.153 55.300 0.102 0.000 1.046 190 M CB 0.318 33.028 32.600 0.184 0.000 1.532 190 M HN 0.604 nan 8.290 nan 0.000 0.497 191 G N 0.628 109.471 108.800 0.072 0.000 2.143 191 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 191 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 191 G C 0.042 174.961 174.900 0.031 0.000 0.981 191 G CA -0.176 44.958 45.100 0.057 0.000 0.665 191 G HN 0.301 nan 8.290 nan 0.000 0.528 192 V N 1.778 121.704 119.914 0.020 0.000 2.599 192 V HA 0.171 4.291 4.120 0.000 0.000 0.300 192 V C 1.888 177.923 176.094 -0.099 0.000 1.034 192 V CA 1.118 63.383 62.300 -0.059 0.000 1.115 192 V CB 1.139 32.899 31.823 -0.106 0.000 0.934 192 V HN 0.412 nan 8.190 nan 0.000 0.485 193 M N 3.574 123.102 119.600 -0.119 0.000 2.193 193 M HA 0.090 4.570 4.480 0.000 0.000 0.265 193 M C 0.687 176.877 176.300 -0.184 0.000 1.071 193 M CA 1.367 56.582 55.300 -0.141 0.000 1.140 193 M CB -0.090 32.450 32.600 -0.100 0.000 1.369 193 M HN 0.985 nan 8.290 nan 0.000 0.423 194 N N -2.240 116.331 118.700 -0.215 0.000 3.046 194 N HA 0.290 5.030 4.740 0.000 0.000 0.243 194 N C -1.823 173.520 175.510 -0.277 0.000 1.452 194 N CA -0.921 52.008 53.050 -0.202 0.000 0.882 194 N CB 1.098 39.524 38.487 -0.101 0.000 1.425 194 N HN -0.039 nan 8.380 nan 0.000 0.517 195 Y N -0.456 119.790 120.300 -0.090 0.000 2.352 195 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 195 Y C -0.265 175.580 175.900 -0.092 0.000 0.992 195 Y CA -0.354 57.680 58.100 -0.109 0.000 1.100 195 Y CB 1.757 40.132 38.460 -0.141 0.000 1.192 195 Y HN 0.846 nan 8.280 nan 0.000 0.458 196 E N 0.595 120.858 120.200 0.104 0.000 2.421 196 E HA 0.480 4.830 4.350 0.000 0.000 0.265 196 E C -1.043 175.583 176.600 0.043 0.000 0.990 196 E CA -0.816 55.619 56.400 0.057 0.000 0.874 196 E CB 1.203 30.923 29.700 0.033 0.000 1.646 196 E HN 0.533 nan 8.360 nan 0.000 0.451 197 M N -0.474 119.146 119.600 0.034 0.000 2.414 197 M HA 0.338 4.818 4.480 0.000 0.000 0.357 197 M C -0.138 176.170 176.300 0.014 0.000 1.059 197 M CA 0.252 55.567 55.300 0.025 0.000 0.959 197 M CB 0.666 33.289 32.600 0.038 0.000 1.522 197 M HN 0.562 nan 8.290 nan 0.000 0.551 198 E N -0.868 119.337 120.200 0.008 0.000 2.568 198 E HA 0.056 4.406 4.350 0.000 0.000 0.220 198 E C 1.800 178.392 176.600 -0.014 0.000 0.869 198 E CA 0.501 56.901 56.400 -0.002 0.000 1.268 198 E CB 0.529 30.230 29.700 0.002 0.000 1.252 198 E HN 0.315 nan 8.360 nan 0.000 0.606 199 S N 0.933 116.626 115.700 -0.011 0.000 2.368 199 S HA -0.105 4.365 4.470 0.000 0.000 0.224 199 S C 2.246 176.833 174.600 -0.022 0.000 1.029 199 S CA 0.971 59.160 58.200 -0.019 0.000 0.988 199 S CB -0.286 62.904 63.200 -0.017 0.000 0.838 199 S HN 0.223 nan 8.310 nan 0.000 0.462 200 A N 1.822 124.633 122.820 -0.014 0.000 1.883 200 A HA -0.068 4.252 4.320 0.000 0.000 0.217 200 A C 2.467 180.049 177.584 -0.003 0.000 1.186 200 A CA 2.307 54.344 52.037 -0.001 0.000 0.624 200 A CB -1.798 17.208 19.000 0.010 0.000 0.822 200 A HN 0.582 nan 8.150 nan 0.000 0.444 201 T N -0.009 114.536 114.554 -0.016 0.000 2.674 201 T HA -0.144 4.206 4.350 0.000 0.000 0.265 201 T C 1.893 176.507 174.700 -0.144 0.000 1.039 201 T CA 1.565 63.638 62.100 -0.044 0.000 1.150 201 T CB -0.476 68.376 68.868 -0.025 0.000 0.864 201 T HN 0.386 nan 8.240 nan 0.000 0.427 202 L N 0.964 122.108 121.223 -0.132 0.000 1.989 202 L HA -0.054 4.286 4.340 0.000 0.000 0.211 202 L C 2.211 178.981 176.870 -0.166 0.000 1.071 202 L CA 1.751 56.478 54.840 -0.188 0.000 0.749 202 L CB -0.601 41.382 42.059 -0.127 0.000 0.890 202 L HN 0.249 nan 8.230 nan 0.000 0.431 203 L N -1.262 119.914 121.223 -0.079 0.000 2.093 203 L HA -0.159 4.181 4.340 0.000 0.000 0.208 203 L C 2.369 179.240 176.870 0.003 0.000 1.085 203 L CA 1.558 56.383 54.840 -0.026 0.000 0.755 203 L CB -1.126 40.937 42.059 0.006 0.000 0.904 203 L HN 0.320 nan 8.230 nan 0.000 0.435 204 T N 0.618 115.170 114.554 -0.003 0.000 2.737 204 T HA -0.198 4.152 4.350 0.000 0.000 0.265 204 T C 1.866 176.501 174.700 -0.108 0.000 1.038 204 T CA 1.835 63.964 62.100 0.049 0.000 1.144 204 T CB -0.221 68.697 68.868 0.082 0.000 0.866 204 T HN 0.439 nan 8.240 nan 0.000 0.434 205 M N 0.157 119.556 119.600 -0.336 0.000 2.296 205 M HA 0.012 4.492 4.480 0.000 0.000 0.265 205 M C 2.132 178.202 176.300 -0.384 0.000 1.064 205 M CA 1.426 56.323 55.300 -0.672 0.000 1.109 205 M CB -0.969 30.764 32.600 -1.445 0.000 1.396 205 M HN 0.179 nan 8.290 nan 0.000 0.430 206 C N 1.237 120.389 119.300 -0.247 0.000 2.522 206 C HA 0.235 4.695 4.460 0.000 0.000 0.280 206 C C 3.225 178.210 174.990 -0.009 0.000 1.303 206 C CA 0.894 59.840 59.018 -0.121 0.000 1.709 206 C CB -0.965 26.724 27.740 -0.085 0.000 2.071 206 C HN 0.755 nan 8.230 nan 0.000 0.492 207 A N 0.952 123.801 122.820 0.048 0.000 2.067 207 A HA -0.088 4.232 4.320 0.000 0.000 0.219 207 A C 2.092 179.789 177.584 0.189 0.000 1.158 207 A CA 1.922 54.056 52.037 0.162 0.000 0.661 207 A CB -0.498 18.659 19.000 0.261 0.000 0.801 207 A HN 0.697 nan 8.150 nan 0.000 0.452 208 S N -2.030 113.674 115.700 0.006 0.000 2.540 208 S HA 0.196 4.666 4.470 0.000 0.000 0.218 208 S C 0.942 175.502 174.600 -0.068 0.000 0.977 208 S CA 0.156 58.255 58.200 -0.169 0.000 0.918 208 S CB 0.137 63.014 63.200 -0.539 0.000 0.806 208 S HN 0.612 nan 8.310 nan 0.000 0.496 209 Q N 0.189 119.977 119.800 -0.020 0.000 2.103 209 Q HA 0.344 4.684 4.340 0.000 0.000 0.219 209 Q C 0.701 176.720 176.000 0.033 0.000 0.784 209 Q CA 0.132 55.939 55.803 0.006 0.000 1.014 209 Q CB 1.170 29.906 28.738 -0.004 0.000 1.183 209 Q HN 0.648 nan 8.270 nan 0.000 0.469 210 G N 1.455 110.283 108.800 0.048 0.000 2.147 210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 210 G C -0.159 174.784 174.900 0.071 0.000 1.005 210 G CA 0.091 45.227 45.100 0.061 0.000 0.713 210 G HN 0.224 nan 8.290 nan 0.000 0.515 211 L N -0.227 121.044 121.223 0.080 0.000 2.322 211 L HA 0.632 4.972 4.340 0.000 0.000 0.279 211 L C 1.030 177.981 176.870 0.135 0.000 1.036 211 L CA -1.047 53.871 54.840 0.130 0.000 0.807 211 L CB 1.288 43.457 42.059 0.184 0.000 1.226 211 L HN 0.056 nan 8.230 nan 0.000 0.433 212 R N 1.927 122.519 120.500 0.153 0.000 2.297 212 R HA 0.729 5.069 4.340 0.000 0.000 0.308 212 R C -0.692 175.713 176.300 0.175 0.000 1.029 212 R CA -0.426 55.750 56.100 0.127 0.000 0.929 212 R CB 1.430 31.779 30.300 0.081 0.000 1.046 212 R HN 0.713 nan 8.270 nan 0.000 0.461 213 A N 1.640 124.537 122.820 0.127 0.000 2.449 213 A HA 0.776 5.096 4.320 0.000 0.000 0.302 213 A C -0.659 176.969 177.584 0.072 0.000 1.048 213 A CA -0.670 51.443 52.037 0.125 0.000 0.708 213 A CB 2.115 21.160 19.000 0.075 0.000 1.274 213 A HN 0.758 nan 8.150 nan 0.000 0.410 214 G N -0.028 108.812 108.800 0.067 0.000 2.519 214 G HA2 0.660 4.620 3.960 0.000 0.000 0.307 214 G HA3 0.660 4.620 3.960 0.000 0.000 0.307 214 G C -1.145 173.771 174.900 0.026 0.000 1.266 214 G CA -0.558 44.560 45.100 0.030 0.000 0.970 214 G HN 1.022 nan 8.290 nan 0.000 0.481 215 M N 2.191 121.796 119.600 0.008 0.000 2.213 215 M HA 0.690 5.170 4.480 0.000 0.000 0.286 215 M C -1.811 174.485 176.300 -0.006 0.000 1.008 215 M CA -0.894 54.408 55.300 0.003 0.000 0.937 215 M CB 1.806 34.406 32.600 -0.001 0.000 1.600 215 M HN 0.618 nan 8.290 nan 0.000 0.450 216 V N 4.151 124.061 119.914 -0.007 0.000 2.925 216 V HA 1.046 5.166 4.120 0.000 0.000 0.311 216 V C -1.588 174.499 176.094 -0.011 0.000 1.104 216 V CA 0.075 62.366 62.300 -0.015 0.000 0.954 216 V CB 2.016 33.822 31.823 -0.027 0.000 1.022 216 V HN 1.175 nan 8.190 nan 0.000 0.427 217 A N 3.601 126.413 122.820 -0.013 0.000 2.549 217 A HA 0.888 5.208 4.320 0.000 0.000 0.297 217 A C -0.324 177.256 177.584 -0.007 0.000 1.061 217 A CA -0.120 51.914 52.037 -0.006 0.000 0.690 217 A CB 1.901 20.901 19.000 0.000 0.000 1.287 217 A HN 1.545 nan 8.150 nan 0.000 0.402 218 G N 0.572 109.372 108.800 -0.000 0.000 2.335 218 G HA2 0.600 4.560 3.960 0.000 0.000 0.316 218 G HA3 0.600 4.560 3.960 0.000 0.000 0.316 218 G C -0.009 174.903 174.900 0.019 0.000 1.129 218 G CA -0.073 45.032 45.100 0.008 0.000 0.899 218 G HN 1.795 nan 8.290 nan 0.000 0.448 219 V N 2.140 122.068 119.914 0.024 0.000 2.470 219 V HA 0.356 4.476 4.120 0.000 0.000 0.276 219 V C 1.028 177.138 176.094 0.027 0.000 1.040 219 V CA -0.245 62.067 62.300 0.020 0.000 1.008 219 V CB 0.410 32.239 31.823 0.009 0.000 0.990 219 V HN 0.770 nan 8.190 nan 0.000 0.477 220 I N 2.216 122.803 120.570 0.028 0.000 4.082 220 I HA 0.626 4.796 4.170 0.000 0.000 0.337 220 I C 0.133 176.268 176.117 0.029 0.000 1.352 220 I CA -0.033 61.285 61.300 0.030 0.000 1.097 220 I CB 0.834 38.853 38.000 0.033 0.000 1.048 220 I HN 0.442 nan 8.210 nan 0.000 0.393 221 V N 1.537 121.465 119.914 0.024 0.000 3.000 221 V HA 0.366 4.486 4.120 0.000 0.000 0.300 221 V C -1.493 174.604 176.094 0.006 0.000 1.251 221 V CA -0.608 61.705 62.300 0.020 0.000 0.972 221 V CB 2.451 34.291 31.823 0.029 0.000 1.065 221 V HN 0.356 nan 8.190 nan 0.000 0.431 222 N N 4.192 122.892 118.700 0.001 0.000 2.417 222 N HA 0.359 5.099 4.740 0.000 0.000 0.274 222 N C 0.766 176.276 175.510 -0.000 0.000 0.987 222 N CA -0.611 52.431 53.050 -0.013 0.000 0.912 222 N CB 1.838 40.309 38.487 -0.027 0.000 1.177 222 N HN 0.516 nan 8.380 nan 0.000 0.490 223 R N 0.949 121.453 120.500 0.007 0.000 2.152 223 R HA -0.063 4.277 4.340 0.000 0.000 0.232 223 R C 1.514 177.828 176.300 0.024 0.000 1.117 223 R CA 1.357 57.472 56.100 0.026 0.000 0.981 223 R CB -0.752 29.582 30.300 0.057 0.000 0.870 223 R HN 0.708 nan 8.270 nan 0.000 0.451 224 T N -2.893 111.666 114.554 0.009 0.000 3.088 224 T HA 0.028 4.378 4.350 0.000 0.000 0.259 224 T C 1.601 176.306 174.700 0.009 0.000 1.122 224 T CA 0.577 62.682 62.100 0.009 0.000 1.095 224 T CB 0.268 69.134 68.868 -0.003 0.000 0.930 224 T HN 0.221 nan 8.240 nan 0.000 0.508 225 Q N 0.097 119.902 119.800 0.007 0.000 2.471 225 Q HA 0.258 4.598 4.340 0.000 0.000 0.241 225 Q C 0.933 176.942 176.000 0.016 0.000 0.886 225 Q CA 0.047 55.856 55.803 0.010 0.000 0.953 225 Q CB 0.599 29.341 28.738 0.006 0.000 1.108 225 Q HN 0.705 nan 8.270 nan 0.000 0.575 226 Q N -1.049 118.762 119.800 0.018 0.000 2.737 226 Q HA 0.220 4.560 4.340 0.000 0.000 0.307 226 Q C -0.431 175.586 176.000 0.029 0.000 0.905 226 Q CA -0.257 55.561 55.803 0.024 0.000 0.753 226 Q CB 1.336 30.088 28.738 0.024 0.000 1.463 226 Q HN -0.002 nan 8.270 nan 0.000 0.455 227 E N 0.318 120.540 120.200 0.037 0.000 2.406 227 E HA 0.361 4.711 4.350 0.000 0.000 0.204 227 E C -0.235 176.399 176.600 0.056 0.000 0.820 227 E CA 0.182 56.609 56.400 0.045 0.000 1.136 227 E CB 0.529 30.263 29.700 0.056 0.000 1.129 227 E HN 0.586 nan 8.360 nan 0.000 0.530 228 I N 4.224 124.825 120.570 0.053 0.000 2.342 228 I HA 0.306 4.476 4.170 0.000 0.000 0.291 228 I C -2.011 174.132 176.117 0.043 0.000 1.010 228 I CA -2.231 59.101 61.300 0.054 0.000 1.308 228 I CB 1.235 39.264 38.000 0.048 0.000 1.400 228 I HN 0.087 nan 8.210 nan 0.000 0.488 229 P HA 0.104 nan 4.420 nan 0.000 0.275 229 P C -0.982 176.334 177.300 0.027 0.000 1.228 229 P CA -0.471 62.650 63.100 0.035 0.000 0.786 229 P CB 0.689 32.412 31.700 0.039 0.000 0.927 230 N N 0.744 119.458 118.700 0.023 0.000 2.458 230 N HA 0.270 5.010 4.740 0.000 0.000 0.270 230 N C 1.332 176.851 175.510 0.015 0.000 1.102 230 N CA -0.150 52.911 53.050 0.018 0.000 0.967 230 N CB 0.689 39.186 38.487 0.016 0.000 1.078 230 N HN 0.357 nan 8.380 nan 0.000 0.471 231 A N 3.390 126.217 122.820 0.011 0.000 1.940 231 A HA -0.166 4.154 4.320 0.000 0.000 0.219 231 A C 1.916 179.504 177.584 0.005 0.000 1.176 231 A CA 1.201 53.243 52.037 0.007 0.000 0.631 231 A CB -0.536 18.466 19.000 0.004 0.000 0.814 231 A HN 0.800 nan 8.150 nan 0.000 0.446 232 E N -0.391 119.812 120.200 0.006 0.000 2.046 232 E HA -0.108 4.242 4.350 0.000 0.000 0.190 232 E C 2.095 178.698 176.600 0.006 0.000 0.982 232 E CA 1.705 58.107 56.400 0.003 0.000 0.800 232 E CB -0.331 29.370 29.700 0.002 0.000 0.756 232 E HN 0.606 nan 8.360 nan 0.000 0.449 233 T N 1.174 115.734 114.554 0.010 0.000 2.867 233 T HA -0.095 4.255 4.350 0.000 0.000 0.268 233 T C 2.030 176.742 174.700 0.019 0.000 1.057 233 T CA 1.005 63.114 62.100 0.015 0.000 1.136 233 T CB -0.099 68.781 68.868 0.019 0.000 0.874 233 T HN 0.141 nan 8.240 nan 0.000 0.466 234 M N 1.239 120.848 119.600 0.017 0.000 2.080 234 M HA -0.160 4.320 4.480 0.000 0.000 0.260 234 M C 3.050 179.358 176.300 0.014 0.000 1.068 234 M CA 2.274 57.584 55.300 0.017 0.000 1.109 234 M CB -0.527 32.080 32.600 0.012 0.000 1.342 234 M HN 0.404 nan 8.290 nan 0.000 0.405 235 K N -0.064 120.340 120.400 0.008 0.000 2.057 235 K HA -0.198 4.122 4.320 0.000 0.000 0.206 235 K C 1.603 178.209 176.600 0.009 0.000 1.050 235 K CA 1.902 58.191 56.287 0.003 0.000 0.935 235 K CB -1.082 31.416 32.500 -0.003 0.000 0.715 235 K HN 0.440 nan 8.250 nan 0.000 0.439 236 Q N 0.173 119.980 119.800 0.010 0.000 2.119 236 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 236 Q C 2.285 178.312 176.000 0.046 0.000 0.972 236 Q CA 2.362 58.171 55.803 0.010 0.000 0.847 236 Q CB -0.352 28.384 28.738 -0.004 0.000 0.903 236 Q HN 0.618 nan 8.270 nan 0.000 0.433 237 T N 0.243 114.831 114.554 0.057 0.000 2.777 237 T HA -0.146 4.204 4.350 0.000 0.000 0.266 237 T C 1.447 176.196 174.700 0.082 0.000 1.040 237 T CA 1.289 63.443 62.100 0.090 0.000 1.141 237 T CB -0.228 68.677 68.868 0.062 0.000 0.868 237 T HN 0.426 nan 8.240 nan 0.000 0.444 238 E N 0.876 121.104 120.200 0.046 0.000 2.038 238 E HA -0.144 4.206 4.350 0.000 0.000 0.195 238 E C 2.449 179.071 176.600 0.036 0.000 1.000 238 E CA 1.246 57.663 56.400 0.028 0.000 0.803 238 E CB -0.108 29.598 29.700 0.009 0.000 0.750 238 E HN 0.296 nan 8.360 nan 0.000 0.448 239 S N -0.288 115.436 115.700 0.039 0.000 2.374 239 S HA -0.225 4.245 4.470 0.000 0.000 0.227 239 S C 1.770 176.428 174.600 0.097 0.000 1.037 239 S CA 1.451 59.676 58.200 0.041 0.000 1.024 239 S CB -0.488 62.724 63.200 0.020 0.000 0.861 239 S HN 0.394 nan 8.310 nan 0.000 0.456 240 H N 1.417 120.480 119.070 -0.011 0.000 2.353 240 H HA 0.095 4.651 4.556 0.000 0.000 0.300 240 H C 2.138 177.461 175.328 -0.009 0.000 1.090 240 H CA 1.514 57.557 56.048 -0.008 0.000 1.327 240 H CB -0.686 29.074 29.762 -0.004 0.000 1.383 240 H HN 0.335 nan 8.280 nan 0.000 0.508 241 A N -0.294 122.546 122.820 0.033 0.000 1.897 241 A HA -0.050 4.270 4.320 0.000 0.000 0.215 241 A C 2.810 180.380 177.584 -0.023 0.000 1.181 241 A CA 1.324 53.335 52.037 -0.043 0.000 0.620 241 A CB -0.811 18.175 19.000 -0.023 0.000 0.821 241 A HN 0.278 nan 8.150 nan 0.000 0.443 242 V N 0.463 120.378 119.914 0.001 0.000 2.392 242 V HA -0.271 3.849 4.120 0.000 0.000 0.249 242 V C 3.188 179.280 176.094 -0.004 0.000 1.059 242 V CA 2.680 64.976 62.300 -0.006 0.000 1.051 242 V CB -1.150 30.667 31.823 -0.010 0.000 0.658 242 V HN 0.743 nan 8.190 nan 0.000 0.455 243 K N -0.162 120.247 120.400 0.014 0.000 2.148 243 K HA -0.070 4.250 4.320 0.000 0.000 0.204 243 K C 1.876 178.475 176.600 -0.002 0.000 1.050 243 K CA 1.785 58.083 56.287 0.018 0.000 0.942 243 K CB -0.723 31.811 32.500 0.057 0.000 0.724 243 K HN 0.569 nan 8.250 nan 0.000 0.446 244 I N -0.123 120.432 120.570 -0.026 0.000 2.286 244 I HA -0.152 4.018 4.170 0.000 0.000 0.245 244 I C 2.409 178.504 176.117 -0.037 0.000 1.104 244 I CA 0.799 62.070 61.300 -0.049 0.000 1.397 244 I CB 0.064 38.004 38.000 -0.100 0.000 1.072 244 I HN 0.187 nan 8.210 nan 0.000 0.417 245 V N 0.268 120.164 119.914 -0.030 0.000 2.667 245 V HA -0.149 3.971 4.120 0.000 0.000 0.252 245 V C 2.269 178.353 176.094 -0.016 0.000 1.065 245 V CA 1.371 63.658 62.300 -0.022 0.000 1.083 245 V CB 0.289 32.103 31.823 -0.015 0.000 0.692 245 V HN 0.202 nan 8.190 nan 0.000 0.468 246 V N 0.003 119.908 119.914 -0.014 0.000 2.453 246 V HA -0.146 3.974 4.120 0.000 0.000 0.247 246 V C 2.472 178.559 176.094 -0.012 0.000 1.048 246 V CA 2.056 64.350 62.300 -0.011 0.000 1.049 246 V CB -0.454 31.364 31.823 -0.008 0.000 0.672 246 V HN 0.648 nan 8.190 nan 0.000 0.457 247 E N 0.968 121.160 120.200 -0.014 0.000 2.150 247 E HA -0.124 4.226 4.350 0.000 0.000 0.193 247 E C 2.075 178.661 176.600 -0.022 0.000 0.985 247 E CA 1.485 57.875 56.400 -0.015 0.000 0.814 247 E CB -0.366 29.326 29.700 -0.014 0.000 0.752 247 E HN 0.502 nan 8.360 nan 0.000 0.466 248 A N 0.643 123.447 122.820 -0.027 0.000 1.930 248 A HA 0.044 4.364 4.320 0.000 0.000 0.217 248 A C 2.402 179.969 177.584 -0.028 0.000 1.175 248 A CA 1.668 53.685 52.037 -0.032 0.000 0.627 248 A CB -0.837 18.141 19.000 -0.036 0.000 0.815 248 A HN 0.368 nan 8.150 nan 0.000 0.443 249 A N -0.300 122.507 122.820 -0.023 0.000 1.972 249 A HA -0.132 4.188 4.320 0.000 0.000 0.219 249 A C 2.202 179.774 177.584 -0.021 0.000 1.169 249 A CA 1.417 53.440 52.037 -0.022 0.000 0.635 249 A CB -0.433 18.556 19.000 -0.018 0.000 0.810 249 A HN 0.529 nan 8.150 nan 0.000 0.446 250 R N -0.681 119.808 120.500 -0.018 0.000 2.096 250 R HA -0.076 4.264 4.340 0.000 0.000 0.235 250 R C 1.978 178.268 176.300 -0.017 0.000 1.127 250 R CA 1.572 57.663 56.100 -0.015 0.000 0.968 250 R CB -0.169 30.123 30.300 -0.012 0.000 0.861 250 R HN 0.480 nan 8.270 nan 0.000 0.440 251 R N -0.183 120.304 120.500 -0.021 0.000 2.310 251 R HA 0.086 4.426 4.340 0.000 0.000 0.202 251 R C 1.300 177.586 176.300 -0.023 0.000 0.933 251 R CA 0.403 56.489 56.100 -0.023 0.000 1.054 251 R CB 0.310 30.593 30.300 -0.029 0.000 0.985 251 R HN 0.175 nan 8.270 nan 0.000 0.489 252 L N -0.126 121.082 121.223 -0.024 0.000 2.731 252 L HA 0.235 4.575 4.340 0.000 0.000 0.240 252 L C 0.421 177.278 176.870 -0.022 0.000 1.120 252 L CA -0.166 54.660 54.840 -0.023 0.000 0.913 252 L CB 0.314 42.356 42.059 -0.027 0.000 1.213 252 L HN 0.046 nan 8.230 nan 0.000 0.515 253 L N 0.000 121.210 121.223 -0.021 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502