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 3ab8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILLATDGS PQARGAEALA EWLAYKLSAP LTVLFVVDTR LARIPELLXX DATA SEQUENCE XXXXXPVPVL RTELERALAL RGEAVLERVR QSALAAGVAV EAVLEEGVPH DATA SEQUENCE EAILRRARAA DLLVLGRSGE AHGDGFGGLG STADRVLRAS PVPVLLAPGE DATA SEQUENCE PVELEGALLG YDASESAVRA LHALAPLARA LGLGVRVVSV HEDPARAEAW DATA SEQUENCE ALEAEAYLRD HGVEASALVL GGDAADHLLR LQGPGDLLAL GAPVRRLVFG DATA SEQUENCE STAERVIRNA QGPVLTAR 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 R N 4.592 125.102 120.500 0.016 0.000 2.254 2 R HA 0.752 5.092 4.340 0.000 0.000 0.318 2 R C -1.333 174.982 176.300 0.025 0.000 1.031 2 R CA -0.017 56.095 56.100 0.020 0.000 0.905 2 R CB 0.456 30.768 30.300 0.019 0.000 1.050 2 R HN 0.712 nan 8.270 nan 0.000 0.456 3 I N 5.347 125.935 120.570 0.030 0.000 2.359 3 I HA 0.282 4.452 4.170 0.000 0.000 0.294 3 I C -0.724 175.416 176.117 0.039 0.000 0.987 3 I CA -1.186 60.137 61.300 0.037 0.000 1.225 3 I CB 1.584 39.611 38.000 0.045 0.000 1.366 3 I HN 0.476 nan 8.210 nan 0.000 0.466 4 L N 8.104 129.350 121.223 0.039 0.000 2.294 4 L HA 0.493 4.834 4.340 0.000 0.000 0.283 4 L C -1.045 175.851 176.870 0.043 0.000 1.015 4 L CA -0.495 54.368 54.840 0.039 0.000 0.831 4 L CB 1.336 43.415 42.059 0.033 0.000 1.217 4 L HN 0.493 nan 8.230 nan 0.000 0.420 5 L N 5.679 126.932 121.223 0.049 0.000 2.264 5 L HA 0.844 5.185 4.340 0.000 0.000 0.289 5 L C -0.311 176.589 176.870 0.049 0.000 1.044 5 L CA -0.049 54.823 54.840 0.053 0.000 0.807 5 L CB 1.158 43.254 42.059 0.063 0.000 1.192 5 L HN 0.760 nan 8.230 nan 0.000 0.425 6 A N 3.696 126.539 122.820 0.039 0.000 2.271 6 A HA 0.705 5.026 4.320 0.000 0.000 0.317 6 A C -0.226 177.372 177.584 0.024 0.000 1.245 6 A CA -0.305 51.746 52.037 0.023 0.000 0.857 6 A CB 0.840 19.843 19.000 0.006 0.000 1.175 6 A HN 0.753 nan 8.150 nan 0.000 0.512 7 T N 0.614 115.187 114.554 0.033 0.000 2.912 7 T HA 0.476 4.826 4.350 0.000 0.000 0.299 7 T C -0.441 174.273 174.700 0.024 0.000 1.052 7 T CA -0.161 61.970 62.100 0.053 0.000 0.996 7 T CB 1.286 70.219 68.868 0.108 0.000 1.070 7 T HN 0.653 nan 8.240 nan 0.000 0.465 8 D N 1.708 122.112 120.400 0.006 0.000 2.363 8 D HA 0.237 4.877 4.640 0.000 0.000 0.214 8 D C 1.473 177.937 176.300 0.273 0.000 1.093 8 D CA 0.522 54.500 54.000 -0.037 0.000 0.837 8 D CB -0.319 40.422 40.800 -0.099 0.000 0.948 8 D HN 1.070 nan 8.370 nan 0.000 0.507 9 G N 0.627 109.572 108.800 0.241 0.000 2.168 9 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 9 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 9 G C 0.457 175.431 174.900 0.123 0.000 0.977 9 G CA 0.716 45.932 45.100 0.193 0.000 0.659 9 G HN 0.832 nan 8.290 nan 0.000 0.533 10 S N -0.421 115.341 115.700 0.104 0.000 2.645 10 S HA 0.653 5.123 4.470 0.000 0.000 0.266 10 S C -0.728 173.911 174.600 0.064 0.000 1.258 10 S CA -0.608 57.638 58.200 0.077 0.000 0.990 10 S CB 2.136 65.378 63.200 0.071 0.000 0.967 10 S HN -0.037 nan 8.310 nan 0.000 0.556 11 P HA -0.073 nan 4.420 nan 0.000 0.216 11 P C 1.537 178.867 177.300 0.051 0.000 1.150 11 P CA 1.034 64.163 63.100 0.047 0.000 0.837 11 P CB 0.024 31.751 31.700 0.044 0.000 0.786 12 Q N -1.040 118.799 119.800 0.065 0.000 2.364 12 Q HA -0.041 4.299 4.340 0.000 0.000 0.209 12 Q C 1.766 177.800 176.000 0.057 0.000 0.977 12 Q CA 1.342 57.188 55.803 0.071 0.000 0.885 12 Q CB -0.568 28.232 28.738 0.104 0.000 0.941 12 Q HN 0.222 nan 8.270 nan 0.000 0.464 13 A N 0.959 123.812 122.820 0.056 0.000 2.308 13 A HA -0.031 4.289 4.320 0.000 0.000 0.217 13 A C 1.952 179.564 177.584 0.046 0.000 1.216 13 A CA 0.074 52.142 52.037 0.051 0.000 0.864 13 A CB -0.177 18.858 19.000 0.058 0.000 0.902 13 A HN 0.355 nan 8.150 nan 0.000 0.499 14 R N -0.421 120.103 120.500 0.041 0.000 2.096 14 R HA -0.064 4.277 4.340 0.000 0.000 0.235 14 R C 1.923 178.236 176.300 0.022 0.000 1.127 14 R CA 1.718 57.838 56.100 0.032 0.000 0.968 14 R CB -0.974 29.341 30.300 0.026 0.000 0.861 14 R HN 0.233 nan 8.270 nan 0.000 0.440 15 G N 0.878 109.687 108.800 0.014 0.000 2.418 15 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 15 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 15 G C 1.694 176.600 174.900 0.011 0.000 1.158 15 G CA 0.764 45.864 45.100 -0.001 0.000 0.771 15 G HN 0.494 nan 8.290 nan 0.000 0.545 16 A N 0.952 123.788 122.820 0.026 0.000 1.902 16 A HA -0.018 4.303 4.320 0.000 0.000 0.217 16 A C 2.154 179.770 177.584 0.054 0.000 1.181 16 A CA 1.916 53.977 52.037 0.040 0.000 0.623 16 A CB -0.402 18.622 19.000 0.041 0.000 0.818 16 A HN 0.458 nan 8.150 nan 0.000 0.443 17 E N -0.211 120.021 120.200 0.053 0.000 2.058 17 E HA -0.149 4.201 4.350 0.000 0.000 0.194 17 E C 2.339 178.980 176.600 0.068 0.000 0.997 17 E CA 1.066 57.503 56.400 0.061 0.000 0.801 17 E CB -0.315 29.419 29.700 0.056 0.000 0.746 17 E HN 0.619 nan 8.360 nan 0.000 0.450 18 A N 1.172 124.023 122.820 0.052 0.000 1.902 18 A HA -0.160 4.161 4.320 0.000 0.000 0.217 18 A C 2.171 179.817 177.584 0.104 0.000 1.181 18 A CA 1.027 53.097 52.037 0.056 0.000 0.623 18 A CB -0.506 18.496 19.000 0.005 0.000 0.818 18 A HN 0.208 nan 8.150 nan 0.000 0.443 19 L N -0.256 121.017 121.223 0.083 0.000 2.056 19 L HA -0.024 4.316 4.340 0.000 0.000 0.207 19 L C 2.688 179.698 176.870 0.234 0.000 1.078 19 L CA 2.118 57.048 54.840 0.150 0.000 0.749 19 L CB -0.800 41.309 42.059 0.084 0.000 0.901 19 L HN 0.340 nan 8.230 nan 0.000 0.433 20 A N -0.834 122.078 122.820 0.155 0.000 1.908 20 A HA -0.235 4.085 4.320 0.000 0.000 0.218 20 A C 2.183 179.860 177.584 0.156 0.000 1.181 20 A CA 1.917 54.037 52.037 0.139 0.000 0.627 20 A CB -0.622 18.437 19.000 0.098 0.000 0.818 20 A HN 0.610 nan 8.150 nan 0.000 0.445 21 E N -1.876 118.421 120.200 0.161 0.000 2.072 21 E HA -0.220 4.130 4.350 0.000 0.000 0.191 21 E C 1.784 178.522 176.600 0.231 0.000 0.985 21 E CA 1.184 57.679 56.400 0.158 0.000 0.801 21 E CB -0.251 29.522 29.700 0.122 0.000 0.750 21 E HN 0.852 nan 8.360 nan 0.000 0.452 22 W N 1.601 122.943 121.300 0.070 0.000 2.358 22 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 22 W C 1.746 178.344 176.519 0.131 0.000 1.208 22 W CA 1.332 58.738 57.345 0.101 0.000 1.274 22 W CB -0.247 29.253 29.460 0.067 0.000 1.138 22 W HN -0.038 nan 8.180 nan 0.000 0.515 23 L N 0.250 121.621 121.223 0.246 0.000 2.027 23 L HA -0.178 4.162 4.340 0.000 0.000 0.206 23 L C 2.746 179.603 176.870 -0.021 0.000 1.074 23 L CA 1.403 56.264 54.840 0.035 0.000 0.745 23 L CB -1.437 40.706 42.059 0.141 0.000 0.898 23 L HN 0.075 nan 8.230 nan 0.000 0.433 24 A N -0.587 122.267 122.820 0.057 0.000 1.908 24 A HA -0.309 4.011 4.320 0.000 0.000 0.218 24 A C 2.195 179.795 177.584 0.028 0.000 1.181 24 A CA 1.914 53.977 52.037 0.043 0.000 0.627 24 A CB -0.934 18.111 19.000 0.076 0.000 0.818 24 A HN 0.489 nan 8.150 nan 0.000 0.445 25 Y N 0.561 120.814 120.300 -0.079 0.000 2.133 25 Y HA -0.150 4.399 4.550 -0.000 0.000 0.287 25 Y C 2.224 178.019 175.900 -0.175 0.000 1.134 25 Y CA 2.132 60.169 58.100 -0.105 0.000 1.133 25 Y CB -0.127 38.280 38.460 -0.089 0.000 0.987 25 Y HN 0.112 nan 8.280 nan 0.000 0.502 26 K N -0.178 120.011 120.400 -0.352 0.000 2.103 26 K HA -0.117 4.203 4.320 0.000 0.000 0.207 26 K C 1.678 178.067 176.600 -0.351 0.000 1.048 26 K CA 1.205 57.200 56.287 -0.487 0.000 0.930 26 K CB -0.473 31.629 32.500 -0.663 0.000 0.716 26 K HN 0.329 nan 8.250 nan 0.000 0.444 27 L N 0.595 121.671 121.223 -0.244 0.000 2.607 27 L HA 0.128 4.468 4.340 0.000 0.000 0.228 27 L C 0.277 177.066 176.870 -0.135 0.000 1.123 27 L CA 0.432 55.175 54.840 -0.161 0.000 0.890 27 L CB -0.266 41.732 42.059 -0.101 0.000 1.103 27 L HN -0.021 nan 8.230 nan 0.000 0.468 28 S N -0.131 115.474 115.700 -0.159 0.000 3.682 28 S HA -0.164 4.306 4.470 0.000 0.000 0.354 28 S C 0.485 175.050 174.600 -0.059 0.000 1.034 28 S CA 0.536 58.667 58.200 -0.115 0.000 1.084 28 S CB -1.418 61.710 63.200 -0.120 0.000 0.903 28 S HN 0.548 nan 8.310 nan 0.000 0.470 29 A N 1.546 124.343 122.820 -0.039 0.000 2.340 29 A HA 0.824 5.144 4.320 0.000 0.000 0.331 29 A C -2.216 175.373 177.584 0.007 0.000 1.140 29 A CA -1.901 50.128 52.037 -0.013 0.000 0.801 29 A CB 0.944 19.939 19.000 -0.010 0.000 1.234 29 A HN 0.209 nan 8.150 nan 0.000 0.469 30 P HA 0.345 nan 4.420 nan 0.000 0.275 30 P C -1.064 176.254 177.300 0.029 0.000 1.228 30 P CA -0.115 62.998 63.100 0.021 0.000 0.786 30 P CB 1.079 32.789 31.700 0.017 0.000 0.927 31 L N 2.501 123.745 121.223 0.036 0.000 2.362 31 L HA 0.524 4.864 4.340 0.000 0.000 0.275 31 L C -0.575 176.319 176.870 0.040 0.000 0.998 31 L CA 0.004 54.869 54.840 0.042 0.000 0.820 31 L CB 1.990 44.080 42.059 0.053 0.000 1.270 31 L HN 0.260 nan 8.230 nan 0.000 0.415 32 T N 4.336 118.915 114.554 0.041 0.000 2.779 32 T HA 0.626 4.976 4.350 0.000 0.000 0.280 32 T C -0.801 173.927 174.700 0.048 0.000 0.987 32 T CA -0.354 61.770 62.100 0.040 0.000 0.966 32 T CB 1.382 70.271 68.868 0.035 0.000 0.933 32 T HN 0.361 nan 8.240 nan 0.000 0.442 33 V N 4.800 124.746 119.914 0.053 0.000 2.417 33 V HA 0.582 4.702 4.120 0.000 0.000 0.291 33 V C -0.486 175.654 176.094 0.078 0.000 1.024 33 V CA -0.878 61.462 62.300 0.066 0.000 0.861 33 V CB 1.405 33.270 31.823 0.070 0.000 0.985 33 V HN 0.678 nan 8.190 nan 0.000 0.436 34 L N 5.562 126.835 121.223 0.083 0.000 2.362 34 L HA 0.735 5.075 4.340 0.000 0.000 0.275 34 L C -1.269 175.679 176.870 0.129 0.000 0.998 34 L CA -0.263 54.632 54.840 0.091 0.000 0.820 34 L CB 1.567 43.655 42.059 0.049 0.000 1.270 34 L HN 0.566 nan 8.230 nan 0.000 0.415 35 F N 5.284 125.242 119.950 0.014 0.000 2.507 35 F HA 0.743 5.270 4.527 0.001 0.000 0.325 35 F C -1.170 174.635 175.800 0.008 0.000 1.116 35 F CA -0.669 57.338 58.000 0.013 0.000 0.930 35 F CB 1.814 40.821 39.000 0.012 0.000 1.146 35 F HN 0.248 nan 8.300 nan 0.000 0.447 36 V N 6.557 126.225 119.914 -0.410 0.000 2.398 36 V HA 0.295 4.415 4.120 0.000 0.000 0.286 36 V C -0.417 175.576 176.094 -0.169 0.000 1.026 36 V CA -0.961 61.231 62.300 -0.181 0.000 0.868 36 V CB 1.369 33.085 31.823 -0.179 0.000 0.982 36 V HN 0.568 nan 8.190 nan 0.000 0.443 37 V N 4.103 124.073 119.914 0.093 0.000 2.415 37 V HA 0.080 4.200 4.120 0.000 0.000 0.267 37 V C 0.565 176.674 176.094 0.025 0.000 1.042 37 V CA -0.062 62.325 62.300 0.145 0.000 1.000 37 V CB 0.783 32.691 31.823 0.142 0.000 1.015 37 V HN 0.851 nan 8.190 nan 0.000 0.478 38 D N 4.478 124.877 120.400 -0.001 0.000 2.342 38 D HA 0.010 4.650 4.640 0.000 0.000 0.260 38 D C 1.577 177.871 176.300 -0.010 0.000 1.278 38 D CA 0.341 54.323 54.000 -0.029 0.000 0.910 38 D CB 1.432 42.210 40.800 -0.037 0.000 1.079 38 D HN 0.764 nan 8.370 nan 0.000 0.496 39 T N 1.422 115.964 114.554 -0.020 0.000 2.962 39 T HA -0.117 4.233 4.350 0.000 0.000 0.270 39 T C 1.696 176.389 174.700 -0.012 0.000 1.088 39 T CA 0.663 62.755 62.100 -0.013 0.000 1.127 39 T CB 0.047 68.903 68.868 -0.021 0.000 0.883 39 T HN 0.333 nan 8.240 nan 0.000 0.493 40 R N 0.349 120.840 120.500 -0.016 0.000 2.189 40 R HA 0.225 4.565 4.340 0.000 0.000 0.223 40 R C 2.221 178.518 176.300 -0.006 0.000 1.092 40 R CA 0.821 56.915 56.100 -0.010 0.000 0.989 40 R CB -0.388 29.908 30.300 -0.008 0.000 0.876 40 R HN 0.414 nan 8.270 nan 0.000 0.457 41 L N -0.708 120.512 121.223 -0.004 0.000 2.145 41 L HA 0.096 4.436 4.340 0.000 0.000 0.201 41 L C 2.494 179.366 176.870 0.004 0.000 1.075 41 L CA 0.646 55.487 54.840 0.001 0.000 0.773 41 L CB -0.419 41.645 42.059 0.008 0.000 0.936 41 L HN 0.144 nan 8.230 nan 0.000 0.451 42 A N 1.116 123.940 122.820 0.007 0.000 2.070 42 A HA -0.192 4.128 4.320 0.000 0.000 0.220 42 A C 2.257 179.843 177.584 0.003 0.000 1.159 42 A CA 1.495 53.537 52.037 0.008 0.000 0.656 42 A CB -0.560 18.446 19.000 0.011 0.000 0.800 42 A HN 0.539 nan 8.150 nan 0.000 0.453 43 R N -0.249 120.251 120.500 -0.000 0.000 2.299 43 R HA 0.212 4.552 4.340 0.000 0.000 0.197 43 R C 1.351 177.649 176.300 -0.002 0.000 0.971 43 R CA 0.704 56.803 56.100 -0.002 0.000 1.030 43 R CB -0.619 29.679 30.300 -0.004 0.000 0.932 43 R HN 0.429 nan 8.270 nan 0.000 0.477 44 I N 2.008 122.576 120.570 -0.002 0.000 2.151 44 I HA -0.210 3.960 4.170 0.000 0.000 0.243 44 I C -0.590 175.526 176.117 -0.003 0.000 1.080 44 I CA 1.394 62.692 61.300 -0.003 0.000 1.339 44 I CB -1.153 36.845 38.000 -0.004 0.000 1.039 44 I HN 0.158 nan 8.210 nan 0.000 0.409 45 P HA -0.169 nan 4.420 nan 0.000 0.218 45 P C 1.208 178.507 177.300 -0.002 0.000 1.148 45 P CA 1.416 64.515 63.100 -0.002 0.000 0.822 45 P CB -0.034 31.666 31.700 -0.001 0.000 0.784 46 E N -0.610 119.589 120.200 -0.002 0.000 2.107 46 E HA -0.063 4.287 4.350 0.000 0.000 0.191 46 E C 1.908 178.507 176.600 -0.002 0.000 0.982 46 E CA 0.704 57.103 56.400 -0.002 0.000 0.809 46 E CB -0.575 29.124 29.700 -0.002 0.000 0.756 46 E HN 0.267 nan 8.360 nan 0.000 0.459 47 L N 1.085 122.306 121.223 -0.003 0.000 2.275 47 L HA -0.058 4.282 4.340 0.000 0.000 0.215 47 L C 1.337 178.205 176.870 -0.003 0.000 1.119 47 L CA 0.350 55.188 54.840 -0.003 0.000 0.790 47 L CB -0.352 41.704 42.059 -0.004 0.000 0.919 47 L HN 0.083 nan 8.230 nan 0.000 0.443 57 V N 1.424 121.338 119.914 -0.001 0.000 2.324 57 V HA -0.170 3.951 4.120 0.000 0.000 0.250 57 V C -0.430 175.664 176.094 -0.000 0.000 1.060 57 V CA 2.311 64.610 62.300 -0.001 0.000 1.042 57 V CB -1.547 30.275 31.823 -0.001 0.000 0.650 57 V HN 0.290 nan 8.190 nan 0.000 0.450 58 P HA -0.101 nan 4.420 nan 0.000 0.216 58 P C 1.872 179.173 177.300 0.001 0.000 1.150 58 P CA 1.194 64.294 63.100 0.000 0.000 0.837 58 P CB -0.045 31.655 31.700 0.000 0.000 0.786 59 V N -0.669 119.245 119.914 0.000 0.000 2.323 59 V HA -0.201 3.919 4.120 0.000 0.000 0.244 59 V C 2.399 178.494 176.094 0.001 0.000 1.041 59 V CA 1.547 63.847 62.300 0.000 0.000 1.025 59 V CB -1.217 30.606 31.823 -0.000 0.000 0.656 59 V HN 0.060 nan 8.190 nan 0.000 0.451 60 L N -0.180 121.044 121.223 0.001 0.000 2.046 60 L HA -0.203 4.137 4.340 0.000 0.000 0.208 60 L C 2.733 179.605 176.870 0.002 0.000 1.077 60 L CA 1.974 56.815 54.840 0.001 0.000 0.747 60 L CB -0.682 41.377 42.059 0.000 0.000 0.896 60 L HN 0.277 nan 8.230 nan 0.000 0.432 61 R N -0.148 120.353 120.500 0.002 0.000 2.081 61 R HA -0.153 4.187 4.340 0.000 0.000 0.235 61 R C 2.204 178.507 176.300 0.005 0.000 1.131 61 R CA 1.984 58.086 56.100 0.003 0.000 0.960 61 R CB -0.268 30.033 30.300 0.002 0.000 0.856 61 R HN 0.245 nan 8.270 nan 0.000 0.436 62 T N 0.924 115.481 114.554 0.004 0.000 2.788 62 T HA -0.109 4.241 4.350 0.000 0.000 0.268 62 T C 1.381 176.084 174.700 0.005 0.000 1.044 62 T CA 1.646 63.749 62.100 0.004 0.000 1.139 62 T CB -0.100 68.769 68.868 0.003 0.000 0.867 62 T HN 0.462 nan 8.240 nan 0.000 0.454 63 E N 0.804 121.006 120.200 0.004 0.000 2.072 63 E HA -0.029 4.321 4.350 0.000 0.000 0.191 63 E C 2.218 178.821 176.600 0.006 0.000 0.985 63 E CA 0.791 57.193 56.400 0.003 0.000 0.801 63 E CB -0.259 29.442 29.700 0.002 0.000 0.750 63 E HN 0.416 nan 8.360 nan 0.000 0.452 64 L N 0.954 122.181 121.223 0.007 0.000 2.056 64 L HA -0.170 4.171 4.340 0.000 0.000 0.207 64 L C 2.332 179.212 176.870 0.018 0.000 1.078 64 L CA 1.186 56.033 54.840 0.012 0.000 0.749 64 L CB -0.389 41.676 42.059 0.011 0.000 0.901 64 L HN 0.126 nan 8.230 nan 0.000 0.433 65 E N -0.061 120.150 120.200 0.017 0.000 2.077 65 E HA -0.267 4.083 4.350 0.000 0.000 0.193 65 E C 2.249 178.863 176.600 0.022 0.000 0.989 65 E CA 1.006 57.420 56.400 0.024 0.000 0.800 65 E CB -0.119 29.592 29.700 0.019 0.000 0.746 65 E HN 0.324 nan 8.360 nan 0.000 0.452 66 R N 0.712 121.219 120.500 0.012 0.000 2.081 66 R HA -0.148 4.192 4.340 0.000 0.000 0.235 66 R C 2.244 178.544 176.300 0.001 0.000 1.131 66 R CA 1.365 57.468 56.100 0.005 0.000 0.960 66 R CB -0.164 30.137 30.300 0.001 0.000 0.856 66 R HN 0.152 nan 8.270 nan 0.000 0.436 67 A N 0.793 123.616 122.820 0.005 0.000 1.898 67 A HA -0.090 4.231 4.320 0.000 0.000 0.216 67 A C 2.165 179.753 177.584 0.007 0.000 1.181 67 A CA 1.056 53.094 52.037 0.002 0.000 0.620 67 A CB -0.472 18.532 19.000 0.006 0.000 0.819 67 A HN 0.327 nan 8.150 nan 0.000 0.442 68 L N -0.736 120.506 121.223 0.033 0.000 2.046 68 L HA -0.184 4.156 4.340 0.000 0.000 0.208 68 L C 3.069 179.974 176.870 0.058 0.000 1.077 68 L CA 1.064 55.949 54.840 0.075 0.000 0.747 68 L CB -0.519 41.602 42.059 0.105 0.000 0.896 68 L HN 0.434 nan 8.230 nan 0.000 0.432 69 A N -0.011 122.827 122.820 0.031 0.000 1.898 69 A HA -0.125 4.195 4.320 0.000 0.000 0.216 69 A C 2.254 179.790 177.584 -0.081 0.000 1.181 69 A CA 1.242 53.278 52.037 -0.001 0.000 0.620 69 A CB -0.600 18.407 19.000 0.011 0.000 0.819 69 A HN 0.342 nan 8.150 nan 0.000 0.442 70 L N -0.958 120.225 121.223 -0.066 0.000 2.093 70 L HA -0.160 4.180 4.340 0.000 0.000 0.208 70 L C 2.786 179.570 176.870 -0.143 0.000 1.085 70 L CA 1.657 56.446 54.840 -0.086 0.000 0.755 70 L CB -0.429 41.598 42.059 -0.052 0.000 0.904 70 L HN 0.506 nan 8.230 nan 0.000 0.435 71 R N 0.390 120.800 120.500 -0.151 0.000 2.081 71 R HA -0.140 4.200 4.340 0.000 0.000 0.235 71 R C 2.225 178.229 176.300 -0.493 0.000 1.131 71 R CA 1.549 57.525 56.100 -0.207 0.000 0.960 71 R CB -0.527 29.712 30.300 -0.102 0.000 0.856 71 R HN 0.339 nan 8.270 nan 0.000 0.436 72 G N 0.728 109.064 108.800 -0.773 0.000 2.440 72 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 72 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 72 G C 1.105 175.583 174.900 -0.704 0.000 1.154 72 G CA 0.895 45.062 45.100 -1.555 0.000 0.767 72 G HN 0.474 nan 8.290 nan 0.000 0.552 73 E N 0.615 120.603 120.200 -0.353 0.000 2.110 73 E HA -0.058 4.292 4.350 0.000 0.000 0.193 73 E C 2.913 179.412 176.600 -0.168 0.000 0.988 73 E CA 0.734 57.020 56.400 -0.190 0.000 0.804 73 E CB -0.184 29.447 29.700 -0.115 0.000 0.745 73 E HN 0.431 nan 8.360 nan 0.000 0.458 74 A N 1.068 123.776 122.820 -0.187 0.000 1.898 74 A HA -0.122 4.198 4.320 0.000 0.000 0.216 74 A C 2.514 180.026 177.584 -0.120 0.000 1.181 74 A CA 1.037 52.998 52.037 -0.127 0.000 0.620 74 A CB -0.562 18.371 19.000 -0.111 0.000 0.819 74 A HN 0.102 nan 8.150 nan 0.000 0.442 75 V N 0.165 119.965 119.914 -0.190 0.000 2.307 75 V HA -0.246 3.874 4.120 0.000 0.000 0.245 75 V C 2.574 178.640 176.094 -0.047 0.000 1.045 75 V CA 1.925 64.162 62.300 -0.105 0.000 1.024 75 V CB -0.778 30.976 31.823 -0.116 0.000 0.651 75 V HN 0.568 nan 8.190 nan 0.000 0.449 76 L N -0.463 120.713 121.223 -0.078 0.000 2.042 76 L HA -0.163 4.177 4.340 0.000 0.000 0.210 76 L C 2.758 179.621 176.870 -0.010 0.000 1.076 76 L CA 1.458 56.291 54.840 -0.012 0.000 0.749 76 L CB -0.669 41.380 42.059 -0.015 0.000 0.893 76 L HN 0.330 nan 8.230 nan 0.000 0.432 77 E N -0.056 120.124 120.200 -0.033 0.000 2.110 77 E HA -0.233 4.117 4.350 0.000 0.000 0.193 77 E C 2.179 178.773 176.600 -0.010 0.000 0.988 77 E CA 0.961 57.349 56.400 -0.021 0.000 0.804 77 E CB -0.152 29.530 29.700 -0.031 0.000 0.745 77 E HN 0.405 nan 8.360 nan 0.000 0.458 78 R N 0.760 121.252 120.500 -0.013 0.000 2.073 78 R HA -0.103 4.237 4.340 0.000 0.000 0.234 78 R C 2.298 178.605 176.300 0.012 0.000 1.134 78 R CA 1.394 57.493 56.100 -0.001 0.000 0.952 78 R CB -0.132 30.168 30.300 -0.001 0.000 0.850 78 R HN -0.019 nan 8.270 nan 0.000 0.433 79 V N 1.280 121.207 119.914 0.021 0.000 2.427 79 V HA -0.197 3.923 4.120 0.000 0.000 0.248 79 V C 2.581 178.692 176.094 0.030 0.000 1.051 79 V CA 2.075 64.395 62.300 0.034 0.000 1.048 79 V CB -0.710 31.143 31.823 0.051 0.000 0.666 79 V HN 0.417 nan 8.190 nan 0.000 0.456 80 R N -0.070 120.444 120.500 0.024 0.000 2.081 80 R HA -0.214 4.126 4.340 0.000 0.000 0.235 80 R C 2.378 178.688 176.300 0.017 0.000 1.131 80 R CA 1.899 58.012 56.100 0.021 0.000 0.960 80 R CB -0.223 30.086 30.300 0.015 0.000 0.856 80 R HN 0.571 nan 8.270 nan 0.000 0.436 81 Q N -0.385 119.421 119.800 0.011 0.000 2.050 81 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 81 Q C 2.246 178.252 176.000 0.009 0.000 0.980 81 Q CA 1.977 57.785 55.803 0.008 0.000 0.840 81 Q CB -0.122 28.618 28.738 0.003 0.000 0.898 81 Q HN 0.300 nan 8.270 nan 0.000 0.424 82 S N 0.054 115.762 115.700 0.012 0.000 2.356 82 S HA -0.195 4.275 4.470 0.000 0.000 0.223 82 S C 1.994 176.602 174.600 0.014 0.000 1.032 82 S CA 1.221 59.428 58.200 0.012 0.000 1.005 82 S CB -0.260 62.952 63.200 0.019 0.000 0.867 82 S HN 0.458 nan 8.310 nan 0.000 0.449 83 A N 1.398 124.233 122.820 0.025 0.000 1.902 83 A HA 0.033 4.353 4.320 0.000 0.000 0.217 83 A C 2.259 179.858 177.584 0.025 0.000 1.181 83 A CA 1.527 53.584 52.037 0.032 0.000 0.623 83 A CB -0.865 18.160 19.000 0.042 0.000 0.818 83 A HN 0.584 nan 8.150 nan 0.000 0.443 84 L N -0.836 120.399 121.223 0.020 0.000 2.083 84 L HA -0.201 4.139 4.340 0.000 0.000 0.209 84 L C 3.070 179.946 176.870 0.010 0.000 1.083 84 L CA 1.025 55.876 54.840 0.018 0.000 0.752 84 L CB -0.520 41.548 42.059 0.014 0.000 0.899 84 L HN 0.448 nan 8.230 nan 0.000 0.433 85 A N -0.099 122.722 122.820 0.002 0.000 1.972 85 A HA -0.113 4.207 4.320 0.000 0.000 0.219 85 A C 2.343 179.910 177.584 -0.028 0.000 1.169 85 A CA 1.618 53.650 52.037 -0.010 0.000 0.635 85 A CB -0.516 18.477 19.000 -0.011 0.000 0.810 85 A HN 0.407 nan 8.150 nan 0.000 0.446 86 A N -1.951 120.848 122.820 -0.035 0.000 2.208 86 A HA 0.417 4.737 4.320 0.000 0.000 0.209 86 A C 1.736 179.292 177.584 -0.047 0.000 1.161 86 A CA 1.167 53.147 52.037 -0.096 0.000 0.782 86 A CB -0.793 18.149 19.000 -0.097 0.000 0.816 86 A HN 1.869 nan 8.150 nan 0.000 0.477 87 G N -1.381 107.431 108.800 0.021 0.000 2.132 87 G HA2 -0.172 3.788 3.960 0.000 0.000 0.234 87 G HA3 -0.172 3.788 3.960 0.000 0.000 0.234 87 G C 0.063 175.025 174.900 0.103 0.000 0.989 87 G CA 0.117 45.261 45.100 0.072 0.000 0.676 87 G HN 0.749 nan 8.290 nan 0.000 0.522 88 V N 0.850 120.815 119.914 0.085 0.000 2.509 88 V HA 0.690 4.810 4.120 0.000 0.000 0.284 88 V C 1.024 177.151 176.094 0.055 0.000 1.047 88 V CA -0.144 62.207 62.300 0.085 0.000 0.952 88 V CB 1.623 33.499 31.823 0.087 0.000 0.988 88 V HN 1.144 nan 8.190 nan 0.000 0.469 89 A N 5.159 128.007 122.820 0.046 0.000 2.457 89 A HA 0.514 4.834 4.320 0.000 0.000 0.298 89 A C -0.280 177.324 177.584 0.034 0.000 1.288 89 A CA 0.072 52.129 52.037 0.034 0.000 0.956 89 A CB 0.154 19.169 19.000 0.026 0.000 1.135 89 A HN 0.829 nan 8.150 nan 0.000 0.535 90 V N 3.462 123.396 119.914 0.033 0.000 2.715 90 V HA 0.757 4.877 4.120 0.000 0.000 0.310 90 V C -0.520 175.591 176.094 0.029 0.000 1.054 90 V CA -0.511 61.809 62.300 0.034 0.000 0.928 90 V CB 1.976 33.821 31.823 0.037 0.000 1.007 90 V HN 1.035 nan 8.190 nan 0.000 0.437 91 E N 5.081 125.300 120.200 0.031 0.000 2.293 91 E HA 0.844 5.194 4.350 0.000 0.000 0.270 91 E C -1.047 175.573 176.600 0.033 0.000 0.879 91 E CA -0.894 55.522 56.400 0.028 0.000 0.756 91 E CB 2.189 31.905 29.700 0.026 0.000 1.208 91 E HN 0.918 nan 8.360 nan 0.000 0.428 92 A N 2.432 125.271 122.820 0.032 0.000 2.330 92 A HA 0.662 4.982 4.320 0.000 0.000 0.327 92 A C -0.940 176.668 177.584 0.041 0.000 1.155 92 A CA -0.785 51.276 52.037 0.039 0.000 0.803 92 A CB 1.459 20.478 19.000 0.033 0.000 1.208 92 A HN 0.423 nan 8.150 nan 0.000 0.477 93 V N 2.642 122.589 119.914 0.055 0.000 2.588 93 V HA 0.506 4.626 4.120 0.000 0.000 0.304 93 V C -1.030 175.114 176.094 0.084 0.000 1.042 93 V CA -0.471 61.863 62.300 0.056 0.000 0.877 93 V CB 1.531 33.382 31.823 0.048 0.000 0.996 93 V HN 0.818 nan 8.190 nan 0.000 0.425 94 L N 4.838 126.106 121.223 0.076 0.000 2.319 94 L HA 0.691 5.031 4.340 0.000 0.000 0.281 94 L C -0.280 176.642 176.870 0.087 0.000 1.005 94 L CA 0.446 55.351 54.840 0.109 0.000 0.828 94 L CB 1.295 43.399 42.059 0.075 0.000 1.227 94 L HN 0.749 nan 8.230 nan 0.000 0.415 95 E N 3.041 123.299 120.200 0.097 0.000 2.359 95 E HA 0.455 4.805 4.350 0.000 0.000 0.266 95 E C -1.451 175.183 176.600 0.056 0.000 0.920 95 E CA -0.888 55.545 56.400 0.056 0.000 0.788 95 E CB 2.620 32.338 29.700 0.029 0.000 1.279 95 E HN 0.543 nan 8.360 nan 0.000 0.438 96 E N 0.100 120.318 120.200 0.030 0.000 2.222 96 E HA 0.615 4.965 4.350 0.000 0.000 0.267 96 E C -0.655 175.940 176.600 -0.009 0.000 0.884 96 E CA -0.491 55.921 56.400 0.020 0.000 0.764 96 E CB 1.623 31.338 29.700 0.025 0.000 1.169 96 E HN 0.676 nan 8.360 nan 0.000 0.413 97 G N 1.171 109.954 108.800 -0.028 0.000 2.351 97 G HA2 0.046 4.007 3.960 0.000 0.000 0.279 97 G HA3 0.046 4.007 3.960 0.000 0.000 0.279 97 G C -1.383 173.467 174.900 -0.084 0.000 1.297 97 G CA -0.578 44.490 45.100 -0.053 0.000 0.886 97 G HN 0.411 nan 8.290 nan 0.000 0.493 98 V N 2.744 122.579 119.914 -0.131 0.000 2.455 98 V HA 0.263 4.383 4.120 0.000 0.000 0.273 98 V C -0.825 175.130 176.094 -0.232 0.000 1.045 98 V CA -0.475 61.710 62.300 -0.192 0.000 0.976 98 V CB 1.359 33.007 31.823 -0.291 0.000 0.993 98 V HN 0.568 nan 8.190 nan 0.000 0.475 99 P HA -0.269 nan 4.420 nan 0.000 0.218 99 P C 1.674 178.916 177.300 -0.096 0.000 1.165 99 P CA 2.142 65.169 63.100 -0.121 0.000 0.922 99 P CB -0.130 31.521 31.700 -0.081 0.000 0.794 100 H N -0.529 118.520 119.070 -0.034 0.000 2.421 100 H HA -0.056 4.500 4.556 0.001 0.000 0.298 100 H C 1.483 176.801 175.328 -0.017 0.000 1.087 100 H CA 1.321 57.356 56.048 -0.023 0.000 1.330 100 H CB -0.784 28.969 29.762 -0.016 0.000 1.388 100 H HN 0.256 nan 8.280 nan 0.000 0.526 101 E N 1.196 121.145 120.200 -0.418 0.000 2.047 101 E HA -0.043 4.308 4.350 0.000 0.000 0.191 101 E C 2.618 179.164 176.600 -0.090 0.000 0.987 101 E CA 0.847 57.125 56.400 -0.203 0.000 0.799 101 E CB -0.046 29.491 29.700 -0.270 0.000 0.752 101 E HN 0.581 nan 8.360 nan 0.000 0.449 102 A N 1.383 124.141 122.820 -0.103 0.000 1.898 102 A HA -0.145 4.175 4.320 0.000 0.000 0.216 102 A C 2.197 179.765 177.584 -0.026 0.000 1.181 102 A CA 0.985 52.989 52.037 -0.055 0.000 0.620 102 A CB -0.568 18.397 19.000 -0.058 0.000 0.819 102 A HN 0.116 nan 8.150 nan 0.000 0.442 103 I N -0.416 120.141 120.570 -0.022 0.000 2.226 103 I HA -0.245 3.925 4.170 0.000 0.000 0.245 103 I C 2.309 178.435 176.117 0.015 0.000 1.100 103 I CA 1.069 62.370 61.300 0.002 0.000 1.374 103 I CB -0.321 37.686 38.000 0.012 0.000 1.057 103 I HN 0.271 nan 8.210 nan 0.000 0.413 104 L N 0.259 121.497 121.223 0.025 0.000 2.131 104 L HA -0.197 4.143 4.340 0.000 0.000 0.210 104 L C 2.749 179.630 176.870 0.018 0.000 1.092 104 L CA 1.178 56.036 54.840 0.031 0.000 0.759 104 L CB -0.506 41.584 42.059 0.053 0.000 0.903 104 L HN 0.233 nan 8.230 nan 0.000 0.435 105 R N -0.071 120.434 120.500 0.008 0.000 2.066 105 R HA -0.101 4.240 4.340 0.000 0.000 0.232 105 R C 2.428 178.733 176.300 0.009 0.000 1.131 105 R CA 0.979 57.082 56.100 0.005 0.000 0.955 105 R CB 0.014 30.312 30.300 -0.003 0.000 0.851 105 R HN 0.137 nan 8.270 nan 0.000 0.432 106 R N 0.232 120.738 120.500 0.009 0.000 2.189 106 R HA -0.002 4.338 4.340 0.000 0.000 0.223 106 R C 1.987 178.296 176.300 0.016 0.000 1.092 106 R CA 1.056 57.163 56.100 0.013 0.000 0.989 106 R CB -0.449 29.860 30.300 0.015 0.000 0.876 106 R HN 0.327 nan 8.270 nan 0.000 0.457 107 A N 1.210 124.040 122.820 0.017 0.000 2.015 107 A HA -0.135 4.185 4.320 0.000 0.000 0.219 107 A C 2.045 179.639 177.584 0.017 0.000 1.163 107 A CA 0.841 52.889 52.037 0.019 0.000 0.646 107 A CB -0.314 18.698 19.000 0.020 0.000 0.806 107 A HN 0.225 nan 8.150 nan 0.000 0.448 108 R N -0.554 119.955 120.500 0.015 0.000 2.193 108 R HA -0.066 4.274 4.340 0.000 0.000 0.229 108 R C 1.723 178.031 176.300 0.014 0.000 1.110 108 R CA 1.093 57.201 56.100 0.014 0.000 0.988 108 R CB -0.293 30.014 30.300 0.012 0.000 0.871 108 R HN 0.479 nan 8.270 nan 0.000 0.458 109 A N 0.205 123.034 122.820 0.015 0.000 2.387 109 A HA 0.463 4.783 4.320 0.000 0.000 0.234 109 A C 0.514 178.109 177.584 0.018 0.000 1.253 109 A CA -0.009 52.037 52.037 0.016 0.000 0.894 109 A CB 0.376 19.385 19.000 0.015 0.000 0.963 109 A HN 0.248 nan 8.150 nan 0.000 0.508 110 A N -0.846 121.985 122.820 0.019 0.000 2.313 110 A HA 0.634 4.954 4.320 0.000 0.000 0.323 110 A C -0.079 177.518 177.584 0.022 0.000 1.133 110 A CA -0.350 51.700 52.037 0.021 0.000 0.847 110 A CB 0.845 19.859 19.000 0.024 0.000 1.308 110 A HN 0.100 nan 8.150 nan 0.000 0.475 111 D N -1.065 119.349 120.400 0.024 0.000 2.454 111 D HA 0.234 4.874 4.640 0.000 0.000 0.214 111 D C -0.722 175.594 176.300 0.027 0.000 1.088 111 D CA 0.624 54.639 54.000 0.025 0.000 0.855 111 D CB 0.976 41.790 40.800 0.024 0.000 1.025 111 D HN 0.240 nan 8.370 nan 0.000 0.502 112 L N 0.914 122.155 121.223 0.029 0.000 2.565 112 L HA 0.358 4.698 4.340 0.000 0.000 0.261 112 L C -2.123 174.767 176.870 0.035 0.000 0.932 112 L CA -0.658 54.201 54.840 0.033 0.000 0.878 112 L CB 2.062 44.144 42.059 0.038 0.000 1.333 112 L HN -0.328 nan 8.230 nan 0.000 0.409 113 L N 4.792 126.035 121.223 0.034 0.000 2.325 113 L HA 0.786 5.126 4.340 0.000 0.000 0.278 113 L C -0.733 176.160 176.870 0.039 0.000 1.023 113 L CA -0.488 54.372 54.840 0.034 0.000 0.811 113 L CB 2.114 44.190 42.059 0.028 0.000 1.249 113 L HN 0.388 nan 8.230 nan 0.000 0.431 114 V N 4.489 124.428 119.914 0.043 0.000 2.443 114 V HA 0.593 4.713 4.120 0.000 0.000 0.293 114 V C -0.605 175.513 176.094 0.040 0.000 1.021 114 V CA -0.480 61.848 62.300 0.047 0.000 0.848 114 V CB 1.683 33.543 31.823 0.061 0.000 0.998 114 V HN 0.443 nan 8.190 nan 0.000 0.424 115 L N 3.086 124.330 121.223 0.034 0.000 2.327 115 L HA 0.902 5.242 4.340 0.000 0.000 0.258 115 L C 0.701 177.588 176.870 0.028 0.000 1.024 115 L CA 0.019 54.876 54.840 0.029 0.000 0.825 115 L CB 2.030 44.103 42.059 0.024 0.000 1.386 115 L HN 0.691 nan 8.230 nan 0.000 0.417 116 G N -0.200 108.618 108.800 0.029 0.000 2.504 116 G HA2 0.402 4.362 3.960 0.000 0.000 0.288 116 G HA3 0.402 4.362 3.960 0.000 0.000 0.288 116 G C 0.512 175.427 174.900 0.026 0.000 1.182 116 G CA -0.394 44.724 45.100 0.029 0.000 0.894 116 G HN 0.644 nan 8.290 nan 0.000 0.521 117 R N -0.475 120.036 120.500 0.017 0.000 2.075 117 R HA 0.020 4.360 4.340 0.000 0.000 0.232 117 R C 1.441 177.767 176.300 0.044 0.000 1.126 117 R CA 1.587 57.690 56.100 0.004 0.000 0.963 117 R CB -0.158 30.119 30.300 -0.038 0.000 0.858 117 R HN 0.590 nan 8.270 nan 0.000 0.435 118 S N -1.811 113.938 115.700 0.082 0.000 2.851 118 S HA 0.785 5.255 4.470 0.000 0.000 0.317 118 S C 0.020 174.694 174.600 0.123 0.000 1.144 118 S CA -0.527 57.758 58.200 0.142 0.000 0.862 118 S CB 2.198 65.558 63.200 0.268 0.000 1.259 118 S HN 0.224 nan 8.310 nan 0.000 0.564 119 G N -0.134 108.756 108.800 0.150 0.000 3.039 119 G HA2 0.430 4.390 3.960 0.000 0.000 0.202 119 G HA3 0.430 4.390 3.960 0.000 0.000 0.202 119 G C 0.337 175.296 174.900 0.099 0.000 1.151 119 G CA 0.082 45.244 45.100 0.104 0.000 0.836 119 G HN 0.830 nan 8.290 nan 0.000 0.598 120 E N -0.095 120.141 120.200 0.059 0.000 2.171 120 E HA -0.068 4.282 4.350 0.000 0.000 0.197 120 E C 2.111 178.707 176.600 -0.006 0.000 0.997 120 E CA 1.672 58.093 56.400 0.035 0.000 0.810 120 E CB -0.210 29.507 29.700 0.029 0.000 0.738 120 E HN 0.402 nan 8.360 nan 0.000 0.467 121 A N 0.547 123.347 122.820 -0.034 0.000 2.167 121 A HA 0.007 4.327 4.320 0.000 0.000 0.214 121 A C 0.047 177.382 177.584 -0.416 0.000 1.151 121 A CA 0.585 52.500 52.037 -0.203 0.000 0.735 121 A CB -0.342 18.506 19.000 -0.254 0.000 0.802 121 A HN 0.316 nan 8.150 nan 0.000 0.467 122 H N -1.934 117.063 119.070 -0.121 0.000 2.572 122 H HA 0.540 5.096 4.556 0.000 0.000 0.359 122 H C 0.874 176.188 175.328 -0.024 0.000 1.134 122 H CA -0.004 55.951 56.048 -0.155 0.000 1.187 122 H CB 1.390 30.963 29.762 -0.316 0.000 1.597 122 H HN 0.247 nan 8.280 nan 0.000 0.524 123 G N -0.301 108.563 108.800 0.105 0.000 2.653 123 G HA2 0.277 4.237 3.960 0.000 0.000 0.265 123 G HA3 0.277 4.237 3.960 0.000 0.000 0.265 123 G C 0.844 175.831 174.900 0.145 0.000 1.237 123 G CA 0.072 45.229 45.100 0.096 0.000 0.946 123 G HN 0.868 nan 8.290 nan 0.000 0.522 124 D N -1.227 119.233 120.400 0.101 0.000 2.378 124 D HA 0.160 4.800 4.640 0.000 0.000 0.227 124 D C 1.901 178.259 176.300 0.096 0.000 1.012 124 D CA 1.257 55.313 54.000 0.092 0.000 0.905 124 D CB -0.178 40.657 40.800 0.057 0.000 0.895 124 D HN 0.624 nan 8.370 nan 0.000 0.532 125 G N -1.031 107.843 108.800 0.123 0.000 2.986 125 G HA2 0.293 4.253 3.960 0.000 0.000 0.213 125 G HA3 0.293 4.253 3.960 0.000 0.000 0.213 125 G C 0.272 175.268 174.900 0.159 0.000 1.156 125 G CA -0.311 44.855 45.100 0.111 0.000 0.763 125 G HN 0.407 nan 8.290 nan 0.000 0.547 126 F N 2.420 122.386 119.950 0.028 0.000 2.506 126 F HA 0.502 5.029 4.527 0.000 0.000 0.371 126 F C 1.221 176.997 175.800 -0.041 0.000 1.078 126 F CA -0.837 57.161 58.000 -0.003 0.000 1.195 126 F CB 1.520 40.517 39.000 -0.006 0.000 1.099 126 F HN -0.102 nan 8.300 nan 0.000 0.548 127 G N 4.191 112.674 108.800 -0.527 0.000 3.126 127 G HA2 0.287 4.247 3.960 0.000 0.000 0.224 127 G HA3 0.287 4.247 3.960 0.000 0.000 0.224 127 G C 0.682 175.142 174.900 -0.734 0.000 1.142 127 G CA 0.288 45.103 45.100 -0.475 0.000 0.759 127 G HN 0.981 nan 8.290 nan 0.000 0.550 128 G N -0.245 107.595 108.800 -1.601 0.000 2.509 128 G HA2 0.496 4.456 3.960 0.000 0.000 0.269 128 G HA3 0.496 4.456 3.960 0.000 0.000 0.269 128 G C -1.020 173.444 174.900 -0.728 0.000 1.416 128 G CA -0.534 43.842 45.100 -1.206 0.000 1.052 128 G HN 0.186 nan 8.290 nan 0.000 0.542 129 L N -0.125 120.972 121.223 -0.211 0.000 2.346 129 L HA 0.671 5.011 4.340 0.000 0.000 0.276 129 L C 0.847 177.815 176.870 0.164 0.000 1.006 129 L CA -0.223 54.621 54.840 0.008 0.000 0.817 129 L CB 1.538 43.583 42.059 -0.023 0.000 1.272 129 L HN 0.672 nan 8.230 nan 0.000 0.421 130 G N 0.751 109.634 108.800 0.138 0.000 2.599 130 G HA2 0.323 4.283 3.960 0.000 0.000 0.264 130 G HA3 0.323 4.283 3.960 0.000 0.000 0.264 130 G C 0.753 175.699 174.900 0.076 0.000 1.200 130 G CA 0.245 45.413 45.100 0.114 0.000 0.896 130 G HN 0.807 nan 8.290 nan 0.000 0.536 131 S N -0.840 114.902 115.700 0.069 0.000 2.453 131 S HA -0.095 4.375 4.470 0.000 0.000 0.231 131 S C 2.027 176.630 174.600 0.006 0.000 1.005 131 S CA 1.612 59.827 58.200 0.025 0.000 0.949 131 S CB -0.253 62.960 63.200 0.021 0.000 0.774 131 S HN 0.458 nan 8.310 nan 0.000 0.510 132 T N 2.573 117.152 114.554 0.043 0.000 2.770 132 T HA 0.170 4.520 4.350 0.000 0.000 0.263 132 T C 2.241 176.961 174.700 0.034 0.000 1.039 132 T CA 1.269 63.405 62.100 0.061 0.000 1.142 132 T CB -0.728 68.176 68.868 0.061 0.000 0.868 132 T HN 0.609 nan 8.240 nan 0.000 0.435 133 A N 1.564 124.400 122.820 0.028 0.000 1.902 133 A HA -0.154 4.166 4.320 0.000 0.000 0.217 133 A C 2.070 179.653 177.584 -0.001 0.000 1.181 133 A CA 2.154 54.202 52.037 0.018 0.000 0.623 133 A CB -0.860 18.153 19.000 0.021 0.000 0.818 133 A HN 0.533 nan 8.150 nan 0.000 0.443 134 D N -0.884 119.510 120.400 -0.010 0.000 2.097 134 D HA -0.165 4.476 4.640 0.000 0.000 0.195 134 D C 2.139 178.403 176.300 -0.059 0.000 0.989 134 D CA 1.234 55.216 54.000 -0.030 0.000 0.827 134 D CB -0.030 40.753 40.800 -0.027 0.000 0.966 134 D HN 0.176 nan 8.370 nan 0.000 0.456 135 R N 0.045 120.482 120.500 -0.104 0.000 2.115 135 R HA -0.018 4.322 4.340 0.000 0.000 0.230 135 R C 2.382 178.631 176.300 -0.084 0.000 1.111 135 R CA 0.441 56.431 56.100 -0.185 0.000 0.976 135 R CB -0.870 29.126 30.300 -0.506 0.000 0.870 135 R HN 0.258 nan 8.270 nan 0.000 0.445 136 V N 2.065 121.967 119.914 -0.019 0.000 2.323 136 V HA -0.219 3.901 4.120 0.000 0.000 0.244 136 V C 2.363 178.458 176.094 0.003 0.000 1.041 136 V CA 1.679 63.991 62.300 0.019 0.000 1.025 136 V CB -0.636 31.209 31.823 0.037 0.000 0.656 136 V HN 0.234 nan 8.190 nan 0.000 0.451 137 L N -0.362 120.857 121.223 -0.007 0.000 2.141 137 L HA -0.052 4.288 4.340 0.000 0.000 0.209 137 L C 2.256 179.116 176.870 -0.017 0.000 1.094 137 L CA 1.753 56.588 54.840 -0.009 0.000 0.763 137 L CB -0.950 41.103 42.059 -0.011 0.000 0.908 137 L HN 0.063 nan 8.230 nan 0.000 0.437 138 R N 0.159 120.643 120.500 -0.026 0.000 2.236 138 R HA 0.229 4.569 4.340 0.000 0.000 0.208 138 R C 1.629 177.915 176.300 -0.024 0.000 1.036 138 R CA 0.749 56.831 56.100 -0.031 0.000 1.001 138 R CB -0.100 30.174 30.300 -0.043 0.000 0.896 138 R HN 0.583 nan 8.270 nan 0.000 0.464 139 A N -0.192 122.619 122.820 -0.016 0.000 2.551 139 A HA 0.136 4.456 4.320 0.000 0.000 0.252 139 A C 0.395 177.982 177.584 0.005 0.000 1.199 139 A CA -0.307 51.727 52.037 -0.004 0.000 0.972 139 A CB 0.648 19.651 19.000 0.004 0.000 1.153 139 A HN 0.100 nan 8.150 nan 0.000 0.559 140 S N 1.635 117.338 115.700 0.005 0.000 2.549 140 S HA 0.297 4.767 4.470 0.000 0.000 0.279 140 S C -0.866 173.736 174.600 0.004 0.000 1.321 140 S CA -0.733 57.473 58.200 0.009 0.000 1.054 140 S CB 0.860 64.066 63.200 0.011 0.000 0.899 140 S HN 0.319 nan 8.310 nan 0.000 0.497 141 P HA 0.064 nan 4.420 nan 0.000 0.231 141 P C 0.321 177.624 177.300 0.005 0.000 1.168 141 P CA 0.452 63.554 63.100 0.004 0.000 0.779 141 P CB -0.154 31.550 31.700 0.007 0.000 0.844 142 V N -4.743 115.176 119.914 0.009 0.000 2.919 142 V HA 0.669 4.789 4.120 0.000 0.000 0.316 142 V C -3.044 173.057 176.094 0.012 0.000 1.077 142 V CA -3.400 58.907 62.300 0.012 0.000 0.977 142 V CB 1.010 32.843 31.823 0.018 0.000 1.039 142 V HN -0.307 nan 8.190 nan 0.000 0.441 143 P HA 0.196 nan 4.420 nan 0.000 0.265 143 P C -0.800 176.512 177.300 0.019 0.000 1.187 143 P CA 0.274 63.383 63.100 0.015 0.000 0.766 143 P CB 0.517 32.230 31.700 0.022 0.000 0.820 144 V N 4.879 124.803 119.914 0.016 0.000 2.487 144 V HA 0.349 4.469 4.120 0.000 0.000 0.298 144 V C 0.014 176.121 176.094 0.021 0.000 1.028 144 V CA -0.600 61.711 62.300 0.019 0.000 0.860 144 V CB 1.710 33.541 31.823 0.013 0.000 0.991 144 V HN 0.420 nan 8.190 nan 0.000 0.427 145 L N 5.954 127.195 121.223 0.029 0.000 2.280 145 L HA 0.584 4.924 4.340 0.000 0.000 0.287 145 L C -0.951 175.935 176.870 0.027 0.000 1.023 145 L CA -0.468 54.392 54.840 0.032 0.000 0.819 145 L CB 1.085 43.173 42.059 0.048 0.000 1.212 145 L HN 0.551 nan 8.230 nan 0.000 0.420 146 L N 5.441 126.674 121.223 0.017 0.000 2.265 146 L HA 0.594 4.934 4.340 0.000 0.000 0.289 146 L C 0.107 176.980 176.870 0.005 0.000 1.033 146 L CA -0.350 54.495 54.840 0.009 0.000 0.814 146 L CB 1.480 43.538 42.059 -0.002 0.000 1.203 146 L HN 0.642 nan 8.230 nan 0.000 0.423 147 A N 5.840 128.665 122.820 0.009 0.000 2.304 147 A HA 0.806 5.126 4.320 0.000 0.000 0.323 147 A C -2.490 175.090 177.584 -0.007 0.000 1.195 147 A CA -1.665 50.372 52.037 0.000 0.000 0.826 147 A CB 0.824 19.829 19.000 0.008 0.000 1.184 147 A HN 0.377 nan 8.150 nan 0.000 0.496 148 P HA 0.144 nan 4.420 nan 0.000 0.271 148 P C 1.323 178.618 177.300 -0.010 0.000 1.233 148 P CA 0.429 63.516 63.100 -0.023 0.000 0.789 148 P CB 0.665 32.344 31.700 -0.035 0.000 0.951 149 G N 0.308 109.108 108.800 0.001 0.000 2.446 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 149 G C 0.420 175.320 174.900 0.000 0.000 1.168 149 G CA 0.633 45.741 45.100 0.013 0.000 0.771 149 G HN 0.524 nan 8.290 nan 0.000 0.551 150 E N 1.816 122.010 120.200 -0.011 0.000 2.299 150 E HA 0.322 4.672 4.350 0.000 0.000 0.272 150 E C -2.224 174.352 176.600 -0.040 0.000 1.043 150 E CA -2.081 54.306 56.400 -0.021 0.000 0.895 150 E CB 0.711 30.397 29.700 -0.023 0.000 1.011 150 E HN 0.069 nan 8.360 nan 0.000 0.432 151 P HA -0.016 nan 4.420 nan 0.000 0.264 151 P C -1.297 175.934 177.300 -0.115 0.000 1.183 151 P CA 0.040 63.093 63.100 -0.078 0.000 0.763 151 P CB 0.751 32.408 31.700 -0.071 0.000 0.807 152 V N 2.588 122.401 119.914 -0.168 0.000 2.969 152 V HA 0.222 4.342 4.120 0.000 0.000 0.304 152 V C -0.801 175.077 176.094 -0.360 0.000 1.192 152 V CA -0.694 61.482 62.300 -0.206 0.000 0.962 152 V CB 2.232 33.974 31.823 -0.135 0.000 1.045 152 V HN 0.461 nan 8.190 nan 0.000 0.428 153 E N 4.552 124.481 120.200 -0.452 0.000 2.349 153 E HA 0.458 4.809 4.350 0.000 0.000 0.262 153 E C -0.854 175.489 176.600 -0.428 0.000 1.088 153 E CA -0.515 55.412 56.400 -0.788 0.000 0.899 153 E CB 1.257 30.578 29.700 -0.632 0.000 1.044 153 E HN 0.569 nan 8.360 nan 0.000 0.420 154 L N 2.566 123.566 121.223 -0.371 0.000 2.283 154 L HA 0.138 4.478 4.340 0.000 0.000 0.287 154 L C 0.735 177.664 176.870 0.098 0.000 1.073 154 L CA 0.316 55.158 54.840 0.003 0.000 0.822 154 L CB 0.268 42.450 42.059 0.205 0.000 1.186 154 L HN 0.644 nan 8.230 nan 0.000 0.436 155 E N 2.069 122.296 120.200 0.045 0.000 2.526 155 E HA 0.260 4.611 4.350 0.000 0.000 0.208 155 E C 0.644 177.280 176.600 0.060 0.000 0.997 155 E CA -0.212 56.225 56.400 0.063 0.000 0.961 155 E CB 1.273 30.989 29.700 0.027 0.000 1.030 155 E HN 0.805 nan 8.360 nan 0.000 0.483 156 G N 0.495 109.329 108.800 0.056 0.000 2.559 156 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 156 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 156 G C -1.849 173.080 174.900 0.049 0.000 1.424 156 G CA -0.180 44.949 45.100 0.049 0.000 0.786 156 G HN 0.098 nan 8.290 nan 0.000 0.485 157 A N -0.403 122.443 122.820 0.044 0.000 2.547 157 A HA 0.867 5.187 4.320 0.000 0.000 0.297 157 A C -0.932 176.675 177.584 0.038 0.000 1.056 157 A CA -0.407 51.656 52.037 0.043 0.000 0.688 157 A CB 1.340 20.370 19.000 0.049 0.000 1.282 157 A HN 2.034 nan 8.150 nan 0.000 0.400 158 L N -0.092 121.154 121.223 0.038 0.000 2.393 158 L HA 1.011 5.352 4.340 0.000 0.000 0.260 158 L C -1.443 175.453 176.870 0.043 0.000 1.002 158 L CA -1.097 53.767 54.840 0.040 0.000 0.818 158 L CB 2.033 44.116 42.059 0.040 0.000 1.369 158 L HN 0.725 nan 8.230 nan 0.000 0.412 159 L N 1.533 122.786 121.223 0.051 0.000 2.409 159 L HA 0.822 5.162 4.340 0.000 0.000 0.272 159 L C -0.019 176.907 176.870 0.092 0.000 0.980 159 L CA 0.078 54.956 54.840 0.063 0.000 0.826 159 L CB 1.896 43.985 42.059 0.050 0.000 1.268 159 L HN 0.799 nan 8.230 nan 0.000 0.407 160 G N 3.601 112.451 108.800 0.083 0.000 2.391 160 G HA2 0.320 4.280 3.960 0.000 0.000 0.305 160 G HA3 0.320 4.280 3.960 0.000 0.000 0.305 160 G C -1.600 173.361 174.900 0.101 0.000 1.072 160 G CA -0.042 45.107 45.100 0.081 0.000 1.016 160 G HN 0.584 nan 8.290 nan 0.000 0.418 161 Y N 3.107 123.387 120.300 -0.034 0.000 2.326 161 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 161 Y C -0.025 175.738 175.900 -0.227 0.000 0.962 161 Y CA -1.541 56.493 58.100 -0.108 0.000 1.167 161 Y CB 2.003 40.435 38.460 -0.046 0.000 1.148 161 Y HN 0.584 nan 8.280 nan 0.000 0.463 162 D N 3.594 123.378 120.400 -1.027 0.000 2.535 162 D HA 0.220 4.860 4.640 0.000 0.000 0.229 162 D C 0.989 176.025 176.300 -2.107 0.000 1.238 162 D CA 0.339 53.295 54.000 -1.740 0.000 0.824 162 D CB 0.024 40.136 40.800 -1.147 0.000 1.045 162 D HN 0.723 nan 8.370 nan 0.000 0.500 163 A N 0.259 121.886 122.820 -1.988 0.000 2.945 163 A HA -0.213 4.107 4.320 0.000 0.000 0.263 163 A C 0.915 178.082 177.584 -0.694 0.000 1.293 163 A CA 1.061 52.336 52.037 -1.271 0.000 0.944 163 A CB -2.644 15.891 19.000 -0.775 0.000 1.093 163 A HN 0.874 nan 8.150 nan 0.000 0.786 164 S N -1.067 114.234 115.700 -0.665 0.000 2.614 164 S HA 0.474 4.944 4.470 0.000 0.000 0.265 164 S C 0.922 175.354 174.600 -0.280 0.000 1.303 164 S CA 0.341 58.315 58.200 -0.377 0.000 1.000 164 S CB 1.249 64.255 63.200 -0.323 0.000 0.935 164 S HN 0.563 nan 8.310 nan 0.000 0.551 165 E N 0.943 121.030 120.200 -0.190 0.000 2.070 165 E HA -0.181 4.169 4.350 0.000 0.000 0.197 165 E C 1.811 178.316 176.600 -0.160 0.000 1.004 165 E CA 1.690 57.997 56.400 -0.155 0.000 0.805 165 E CB -0.338 29.294 29.700 -0.113 0.000 0.744 165 E HN 0.738 nan 8.360 nan 0.000 0.451 166 S N -0.016 115.596 115.700 -0.146 0.000 2.406 166 S HA -0.059 4.412 4.470 0.000 0.000 0.228 166 S C 1.898 176.423 174.600 -0.125 0.000 1.020 166 S CA 0.733 58.860 58.200 -0.122 0.000 0.965 166 S CB -0.014 63.127 63.200 -0.099 0.000 0.798 166 S HN 0.457 nan 8.310 nan 0.000 0.488 167 A N 1.042 123.760 122.820 -0.170 0.000 1.969 167 A HA 0.005 4.325 4.320 0.000 0.000 0.218 167 A C 2.253 179.844 177.584 0.012 0.000 1.169 167 A CA 1.109 53.070 52.037 -0.128 0.000 0.635 167 A CB -0.678 18.095 19.000 -0.378 0.000 0.810 167 A HN 0.345 nan 8.150 nan 0.000 0.445 168 V N 0.012 119.878 119.914 -0.080 0.000 2.358 168 V HA -0.246 3.874 4.120 0.000 0.000 0.246 168 V C 2.611 178.491 176.094 -0.357 0.000 1.047 168 V CA 2.171 64.388 62.300 -0.139 0.000 1.035 168 V CB -0.780 30.891 31.823 -0.254 0.000 0.658 168 V HN 0.536 nan 8.190 nan 0.000 0.452 169 R N 0.224 120.568 120.500 -0.260 0.000 2.092 169 R HA -0.063 4.277 4.340 0.000 0.000 0.231 169 R C 2.431 178.674 176.300 -0.095 0.000 1.119 169 R CA 1.380 57.355 56.100 -0.209 0.000 0.970 169 R CB -0.561 29.660 30.300 -0.133 0.000 0.864 169 R HN 0.524 nan 8.270 nan 0.000 0.440 170 A N 1.412 124.197 122.820 -0.058 0.000 1.898 170 A HA -0.148 4.172 4.320 0.000 0.000 0.216 170 A C 2.097 179.685 177.584 0.005 0.000 1.181 170 A CA 1.037 53.067 52.037 -0.011 0.000 0.620 170 A CB -0.468 18.534 19.000 0.003 0.000 0.819 170 A HN 0.252 nan 8.150 nan 0.000 0.442 171 L N -0.235 120.985 121.223 -0.005 0.000 1.989 171 L HA -0.222 4.118 4.340 0.000 0.000 0.211 171 L C 2.279 179.138 176.870 -0.020 0.000 1.071 171 L CA 2.529 57.338 54.840 -0.050 0.000 0.749 171 L CB -0.999 40.959 42.059 -0.169 0.000 0.890 171 L HN 0.583 nan 8.230 nan 0.000 0.431 172 H N -1.080 117.820 119.070 -0.284 0.000 2.423 172 H HA -0.004 4.552 4.556 0.000 0.000 0.297 172 H C 2.055 177.366 175.328 -0.028 0.000 1.075 172 H CA 0.650 56.590 56.048 -0.181 0.000 1.342 172 H CB 0.105 29.759 29.762 -0.181 0.000 1.395 172 H HN 0.573 nan 8.280 nan 0.000 0.530 173 A N 1.134 124.010 122.820 0.094 0.000 1.929 173 A HA -0.093 4.228 4.320 0.000 0.000 0.216 173 A C 2.280 179.897 177.584 0.056 0.000 1.176 173 A CA 0.720 52.795 52.037 0.064 0.000 0.628 173 A CB -0.388 18.634 19.000 0.037 0.000 0.816 173 A HN 0.260 nan 8.150 nan 0.000 0.444 174 L N -0.259 120.995 121.223 0.052 0.000 2.072 174 L HA 0.061 4.401 4.340 0.000 0.000 0.205 174 L C 2.632 179.534 176.870 0.053 0.000 1.079 174 L CA 1.862 56.731 54.840 0.048 0.000 0.752 174 L CB -0.857 41.226 42.059 0.040 0.000 0.906 174 L HN 0.340 nan 8.230 nan 0.000 0.436 175 A N 0.502 123.361 122.820 0.065 0.000 1.869 175 A HA -0.211 4.109 4.320 0.000 0.000 0.218 175 A C 0.143 177.754 177.584 0.045 0.000 1.203 175 A CA 2.478 54.549 52.037 0.057 0.000 0.638 175 A CB -2.243 16.785 19.000 0.047 0.000 0.831 175 A HN 0.458 nan 8.150 nan 0.000 0.450 176 P HA -0.104 nan 4.420 nan 0.000 0.217 176 P C 1.461 178.775 177.300 0.024 0.000 1.150 176 P CA 0.859 63.981 63.100 0.036 0.000 0.832 176 P CB -0.126 31.598 31.700 0.041 0.000 0.787 177 L N -1.095 120.148 121.223 0.032 0.000 2.027 177 L HA -0.115 4.225 4.340 0.000 0.000 0.206 177 L C 2.495 179.384 176.870 0.032 0.000 1.074 177 L CA 1.568 56.427 54.840 0.031 0.000 0.745 177 L CB -1.214 40.874 42.059 0.049 0.000 0.898 177 L HN -0.051 nan 8.230 nan 0.000 0.433 178 A N 0.195 123.038 122.820 0.038 0.000 1.930 178 A HA -0.240 4.080 4.320 0.000 0.000 0.217 178 A C 2.325 179.923 177.584 0.023 0.000 1.175 178 A CA 1.764 53.824 52.037 0.038 0.000 0.627 178 A CB -0.447 18.576 19.000 0.039 0.000 0.815 178 A HN 0.298 nan 8.150 nan 0.000 0.443 179 R N 0.374 120.884 120.500 0.017 0.000 2.070 179 R HA -0.011 4.329 4.340 0.000 0.000 0.233 179 R C 2.100 178.393 176.300 -0.012 0.000 1.137 179 R CA 2.109 58.212 56.100 0.004 0.000 0.945 179 R CB -0.959 29.345 30.300 0.006 0.000 0.845 179 R HN 0.347 nan 8.270 nan 0.000 0.430 180 A N 0.106 122.914 122.820 -0.020 0.000 2.015 180 A HA -0.004 4.316 4.320 0.000 0.000 0.219 180 A C 2.076 179.620 177.584 -0.066 0.000 1.163 180 A CA 1.317 53.324 52.037 -0.049 0.000 0.646 180 A CB -0.367 18.598 19.000 -0.059 0.000 0.806 180 A HN 0.377 nan 8.150 nan 0.000 0.448 181 L N -1.609 119.591 121.223 -0.038 0.000 2.554 181 L HA 0.231 4.571 4.340 0.000 0.000 0.225 181 L C 1.493 178.366 176.870 0.006 0.000 1.104 181 L CA 0.451 55.273 54.840 -0.030 0.000 0.866 181 L CB -0.111 41.962 42.059 0.025 0.000 1.047 181 L HN 0.533 nan 8.230 nan 0.000 0.468 182 G N 1.470 110.274 108.800 0.005 0.000 2.225 182 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 182 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 182 G C -0.108 174.811 174.900 0.031 0.000 1.060 182 G CA -0.093 45.015 45.100 0.013 0.000 0.833 182 G HN 0.219 nan 8.290 nan 0.000 0.498 183 L N 0.264 121.511 121.223 0.039 0.000 2.317 183 L HA 0.699 5.039 4.340 0.000 0.000 0.281 183 L C 1.202 178.094 176.870 0.037 0.000 1.024 183 L CA -0.573 54.295 54.840 0.048 0.000 0.810 183 L CB 1.688 43.786 42.059 0.066 0.000 1.240 183 L HN 0.225 nan 8.230 nan 0.000 0.427 184 G N 1.995 110.815 108.800 0.034 0.000 2.476 184 G HA2 0.489 4.449 3.960 0.000 0.000 0.269 184 G HA3 0.489 4.449 3.960 0.000 0.000 0.269 184 G C -0.645 174.274 174.900 0.031 0.000 1.195 184 G CA -0.301 44.815 45.100 0.028 0.000 0.843 184 G HN 0.307 nan 8.290 nan 0.000 0.545 185 V N 1.921 121.852 119.914 0.028 0.000 2.495 185 V HA 0.416 4.536 4.120 0.000 0.000 0.298 185 V C 0.047 176.157 176.094 0.027 0.000 1.031 185 V CA -0.836 61.482 62.300 0.029 0.000 0.871 185 V CB 1.654 33.493 31.823 0.027 0.000 0.988 185 V HN 0.736 nan 8.190 nan 0.000 0.432 186 R N 3.513 124.032 120.500 0.031 0.000 2.198 186 R HA 0.524 4.864 4.340 0.000 0.000 0.339 186 R C -0.990 175.334 176.300 0.040 0.000 1.020 186 R CA -0.544 55.575 56.100 0.032 0.000 0.864 186 R CB 1.399 31.718 30.300 0.032 0.000 1.105 186 R HN 0.491 nan 8.270 nan 0.000 0.463 187 V N 4.467 124.406 119.914 0.042 0.000 2.488 187 V HA 0.141 4.261 4.120 0.000 0.000 0.277 187 V C 0.248 176.393 176.094 0.085 0.000 1.046 187 V CA -0.445 61.891 62.300 0.061 0.000 0.986 187 V CB 1.508 33.360 31.823 0.049 0.000 0.989 187 V HN 0.444 nan 8.190 nan 0.000 0.475 188 V N 4.567 124.546 119.914 0.108 0.000 2.378 188 V HA 0.452 4.573 4.120 0.000 0.000 0.288 188 V C 0.027 176.221 176.094 0.168 0.000 1.016 188 V CA -0.166 62.198 62.300 0.107 0.000 0.840 188 V CB 1.701 33.575 31.823 0.084 0.000 0.994 188 V HN 0.888 nan 8.190 nan 0.000 0.431 189 S N 3.948 119.766 115.700 0.197 0.000 2.552 189 S HA 0.665 5.135 4.470 0.000 0.000 0.314 189 S C -0.458 174.309 174.600 0.277 0.000 1.099 189 S CA -0.544 57.853 58.200 0.329 0.000 1.070 189 S CB 1.796 65.264 63.200 0.447 0.000 0.998 189 S HN 0.434 nan 8.310 nan 0.000 0.474 190 V N 5.144 125.261 119.914 0.339 0.000 2.448 190 V HA 0.614 4.734 4.120 0.000 0.000 0.295 190 V C -0.312 175.988 176.094 0.343 0.000 1.025 190 V CA -0.435 62.019 62.300 0.257 0.000 0.859 190 V CB 1.326 33.278 31.823 0.215 0.000 0.988 190 V HN 0.904 nan 8.190 nan 0.000 0.431 191 H N 2.905 122.020 119.070 0.075 0.000 3.094 191 H HA 0.237 4.794 4.556 0.000 0.000 0.335 191 H C 0.083 175.388 175.328 -0.038 0.000 1.254 191 H CA -0.443 55.606 56.048 0.002 0.000 1.240 191 H CB 2.563 32.202 29.762 -0.205 0.000 1.936 191 H HN 0.594 nan 8.280 nan 0.000 0.536 192 E N 1.037 121.157 120.200 -0.134 0.000 2.204 192 E HA -0.100 4.250 4.350 0.000 0.000 0.194 192 E C 0.139 176.800 176.600 0.100 0.000 0.989 192 E CA 0.824 57.216 56.400 -0.013 0.000 0.824 192 E CB 0.188 29.840 29.700 -0.081 0.000 0.756 192 E HN 0.365 nan 8.360 nan 0.000 0.477 193 D N 1.220 121.811 120.400 0.317 0.000 2.411 193 D HA 0.034 4.674 4.640 0.000 0.000 0.225 193 D C -1.525 174.741 176.300 -0.057 0.000 1.156 193 D CA -2.243 51.804 54.000 0.078 0.000 0.874 193 D CB 1.262 42.038 40.800 -0.040 0.000 1.034 193 D HN -0.110 nan 8.370 nan 0.000 0.502 194 P HA -0.163 nan 4.420 nan 0.000 0.218 194 P C 1.046 178.268 177.300 -0.130 0.000 1.148 194 P CA 0.789 63.844 63.100 -0.076 0.000 0.822 194 P CB 0.326 32.000 31.700 -0.043 0.000 0.784 195 A N 0.161 122.896 122.820 -0.142 0.000 1.930 195 A HA -0.144 4.176 4.320 0.000 0.000 0.217 195 A C 2.529 179.953 177.584 -0.266 0.000 1.175 195 A CA 1.503 53.446 52.037 -0.157 0.000 0.627 195 A CB -1.115 17.811 19.000 -0.122 0.000 0.815 195 A HN 0.073 nan 8.150 nan 0.000 0.443 196 R N -0.344 119.904 120.500 -0.420 0.000 2.066 196 R HA -0.005 4.335 4.340 0.000 0.000 0.232 196 R C 2.297 177.957 176.300 -1.066 0.000 1.131 196 R CA 1.511 57.156 56.100 -0.758 0.000 0.955 196 R CB -0.455 29.233 30.300 -1.020 0.000 0.851 196 R HN 0.397 nan 8.270 nan 0.000 0.432 197 A N 0.340 122.676 122.820 -0.805 0.000 1.933 197 A HA -0.170 4.150 4.320 0.000 0.000 0.218 197 A C 2.283 179.778 177.584 -0.149 0.000 1.175 197 A CA 2.101 53.847 52.037 -0.486 0.000 0.628 197 A CB -1.120 17.791 19.000 -0.148 0.000 0.814 197 A HN 0.627 nan 8.150 nan 0.000 0.444 198 E N -0.280 119.833 120.200 -0.145 0.000 2.077 198 E HA 0.005 4.355 4.350 0.000 0.000 0.193 198 E C 2.308 178.911 176.600 0.005 0.000 0.989 198 E CA 2.013 58.389 56.400 -0.039 0.000 0.800 198 E CB -1.196 28.473 29.700 -0.052 0.000 0.746 198 E HN 1.024 nan 8.360 nan 0.000 0.452 199 A N -0.004 122.777 122.820 -0.065 0.000 1.908 199 A HA -0.096 4.224 4.320 0.000 0.000 0.218 199 A C 2.230 179.944 177.584 0.217 0.000 1.181 199 A CA 1.660 53.712 52.037 0.024 0.000 0.627 199 A CB -0.764 18.207 19.000 -0.048 0.000 0.818 199 A HN 0.696 nan 8.150 nan 0.000 0.445 200 W N -0.405 120.946 121.300 0.085 0.000 2.354 200 W HA -0.060 4.601 4.660 0.000 0.000 0.315 200 W C 2.901 179.585 176.519 0.275 0.000 1.206 200 W CA 0.783 58.246 57.345 0.197 0.000 1.290 200 W CB -1.443 28.088 29.460 0.117 0.000 1.152 200 W HN 0.430 nan 8.180 nan 0.000 0.489 201 A N 0.364 123.434 122.820 0.417 0.000 1.883 201 A HA -0.196 4.124 4.320 0.000 0.000 0.217 201 A C 2.200 179.869 177.584 0.142 0.000 1.186 201 A CA 2.020 54.205 52.037 0.246 0.000 0.624 201 A CB -1.179 17.920 19.000 0.166 0.000 0.822 201 A HN 0.253 nan 8.150 nan 0.000 0.444 202 L N -0.849 120.450 121.223 0.127 0.000 2.079 202 L HA -0.229 4.112 4.340 0.000 0.000 0.210 202 L C 2.659 179.579 176.870 0.085 0.000 1.081 202 L CA 1.851 56.741 54.840 0.084 0.000 0.752 202 L CB -0.515 41.586 42.059 0.071 0.000 0.896 202 L HN 0.659 nan 8.230 nan 0.000 0.433 203 E N 0.500 120.778 120.200 0.130 0.000 2.031 203 E HA -0.254 4.096 4.350 0.000 0.000 0.193 203 E C 2.240 178.842 176.600 0.002 0.000 0.994 203 E CA 1.336 57.807 56.400 0.119 0.000 0.800 203 E CB -0.043 29.799 29.700 0.237 0.000 0.752 203 E HN 0.428 nan 8.360 nan 0.000 0.447 204 A N 0.953 123.666 122.820 -0.179 0.000 1.902 204 A HA -0.226 4.094 4.320 0.000 0.000 0.217 204 A C 1.970 179.493 177.584 -0.102 0.000 1.181 204 A CA 1.719 53.517 52.037 -0.399 0.000 0.623 204 A CB -0.567 18.002 19.000 -0.718 0.000 0.818 204 A HN 0.374 nan 8.150 nan 0.000 0.443 205 E N -0.300 119.881 120.200 -0.032 0.000 2.077 205 E HA -0.127 4.223 4.350 0.000 0.000 0.193 205 E C 2.345 178.964 176.600 0.031 0.000 0.989 205 E CA 0.930 57.335 56.400 0.009 0.000 0.800 205 E CB -0.295 29.417 29.700 0.021 0.000 0.746 205 E HN 0.623 nan 8.360 nan 0.000 0.452 206 A N 0.823 123.670 122.820 0.046 0.000 1.908 206 A HA -0.233 4.087 4.320 0.000 0.000 0.218 206 A C 2.036 179.665 177.584 0.075 0.000 1.181 206 A CA 1.491 53.560 52.037 0.055 0.000 0.627 206 A CB -0.830 18.210 19.000 0.066 0.000 0.818 206 A HN 0.411 nan 8.150 nan 0.000 0.445 207 Y N 0.406 120.694 120.300 -0.019 0.000 2.145 207 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 207 Y C 2.027 177.947 175.900 0.032 0.000 1.145 207 Y CA 1.983 60.077 58.100 -0.011 0.000 1.148 207 Y CB -0.309 38.068 38.460 -0.138 0.000 0.981 207 Y HN 0.224 nan 8.280 nan 0.000 0.507 208 L N -0.180 121.104 121.223 0.101 0.000 2.012 208 L HA -0.267 4.073 4.340 0.000 0.000 0.210 208 L C 2.585 179.456 176.870 0.002 0.000 1.073 208 L CA 1.827 56.690 54.840 0.038 0.000 0.748 208 L CB -0.518 41.570 42.059 0.048 0.000 0.891 208 L HN 0.143 nan 8.230 nan 0.000 0.431 209 R N -0.329 120.171 120.500 0.000 0.000 2.096 209 R HA -0.188 4.152 4.340 0.000 0.000 0.235 209 R C 1.895 178.164 176.300 -0.052 0.000 1.127 209 R CA 1.549 57.639 56.100 -0.017 0.000 0.968 209 R CB -0.417 29.877 30.300 -0.010 0.000 0.861 209 R HN 0.271 nan 8.270 nan 0.000 0.440 210 D N -0.350 120.009 120.400 -0.069 0.000 2.310 210 D HA -0.118 4.522 4.640 0.000 0.000 0.212 210 D C 0.443 176.543 176.300 -0.333 0.000 0.965 210 D CA 1.029 54.929 54.000 -0.167 0.000 0.879 210 D CB 0.157 40.858 40.800 -0.165 0.000 0.921 210 D HN 0.300 nan 8.370 nan 0.000 0.510 211 H N -1.710 117.185 119.070 -0.292 0.000 2.488 211 H HA 0.440 4.996 4.556 0.000 0.000 0.294 211 H C 1.191 176.430 175.328 -0.149 0.000 1.088 211 H CA 0.315 56.205 56.048 -0.264 0.000 1.086 211 H CB 0.663 30.196 29.762 -0.381 0.000 1.569 211 H HN 0.093 nan 8.280 nan 0.000 0.548 212 G N 0.493 109.260 108.800 -0.054 0.000 2.160 212 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 212 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 212 G C -0.251 174.641 174.900 -0.012 0.000 1.008 212 G CA 0.478 45.556 45.100 -0.037 0.000 0.724 212 G HN 0.284 nan 8.290 nan 0.000 0.514 213 V N 0.345 120.258 119.914 -0.001 0.000 2.448 213 V HA 0.411 4.531 4.120 0.000 0.000 0.295 213 V C 0.478 176.576 176.094 0.007 0.000 1.025 213 V CA -1.087 61.218 62.300 0.008 0.000 0.859 213 V CB 1.811 33.646 31.823 0.021 0.000 0.988 213 V HN 0.397 nan 8.190 nan 0.000 0.431 214 E N 2.737 122.942 120.200 0.008 0.000 2.373 214 E HA 0.590 4.940 4.350 0.000 0.000 0.267 214 E C -0.121 176.488 176.600 0.014 0.000 1.032 214 E CA -0.046 56.359 56.400 0.009 0.000 0.889 214 E CB 1.412 31.118 29.700 0.009 0.000 0.984 214 E HN 0.845 nan 8.360 nan 0.000 0.425 215 A N 1.958 124.786 122.820 0.013 0.000 2.587 215 A HA 0.660 4.980 4.320 0.000 0.000 0.293 215 A C -0.842 176.752 177.584 0.017 0.000 1.087 215 A CA -0.637 51.410 52.037 0.016 0.000 0.692 215 A CB 1.869 20.878 19.000 0.015 0.000 1.291 215 A HN 0.583 nan 8.150 nan 0.000 0.407 216 S N -0.389 115.323 115.700 0.020 0.000 2.661 216 S HA 0.959 5.429 4.470 0.000 0.000 0.285 216 S C -0.451 174.164 174.600 0.026 0.000 1.138 216 S CA -0.132 58.081 58.200 0.021 0.000 0.855 216 S CB 1.672 64.884 63.200 0.019 0.000 1.136 216 S HN 2.433 nan 8.310 nan 0.000 0.484 217 A N 0.446 123.283 122.820 0.028 0.000 2.515 217 A HA 0.836 5.157 4.320 0.000 0.000 0.296 217 A C -1.569 176.033 177.584 0.029 0.000 1.094 217 A CA -0.847 51.213 52.037 0.038 0.000 0.718 217 A CB 1.259 20.288 19.000 0.049 0.000 1.307 217 A HN 0.878 nan 8.150 nan 0.000 0.408 218 L N 1.818 123.061 121.223 0.033 0.000 2.406 218 L HA 0.421 4.761 4.340 0.000 0.000 0.270 218 L C -1.152 175.726 176.870 0.013 0.000 0.982 218 L CA -0.758 54.087 54.840 0.009 0.000 0.843 218 L CB 1.891 43.946 42.059 -0.006 0.000 1.225 218 L HN 0.454 nan 8.230 nan 0.000 0.412 219 V N 5.408 125.324 119.914 0.003 0.000 2.348 219 V HA 0.463 4.583 4.120 0.000 0.000 0.270 219 V C 0.177 176.251 176.094 -0.034 0.000 1.037 219 V CA -0.137 62.168 62.300 0.008 0.000 0.872 219 V CB 1.310 33.137 31.823 0.005 0.000 1.002 219 V HN 0.526 nan 8.190 nan 0.000 0.464 220 L N 3.682 124.874 121.223 -0.051 0.000 2.283 220 L HA 0.934 5.275 4.340 0.000 0.000 0.259 220 L C 0.693 177.544 176.870 -0.032 0.000 1.027 220 L CA -0.601 54.165 54.840 -0.123 0.000 0.828 220 L CB 2.141 43.957 42.059 -0.405 0.000 1.380 220 L HN 0.658 nan 8.230 nan 0.000 0.425 221 G N -1.616 107.183 108.800 -0.002 0.000 3.075 221 G HA2 0.699 4.659 3.960 0.000 0.000 0.253 221 G HA3 0.699 4.659 3.960 0.000 0.000 0.253 221 G C -0.155 174.853 174.900 0.179 0.000 1.353 221 G CA -0.301 44.838 45.100 0.065 0.000 1.051 221 G HN 1.041 nan 8.290 nan 0.000 0.553 222 G N -0.738 108.134 108.800 0.120 0.000 2.553 222 G HA2 -0.177 3.783 3.960 0.000 0.000 0.242 222 G HA3 -0.177 3.783 3.960 0.000 0.000 0.242 222 G C -0.345 174.602 174.900 0.079 0.000 1.277 222 G CA 0.262 45.429 45.100 0.112 0.000 0.910 222 G HN 0.855 nan 8.290 nan 0.000 0.576 223 D N 1.646 122.031 120.400 -0.026 0.000 2.339 223 D HA 0.521 5.161 4.640 0.000 0.000 0.241 223 D C 1.507 177.809 176.300 0.005 0.000 1.183 223 D CA 0.681 54.650 54.000 -0.051 0.000 0.859 223 D CB 1.063 41.791 40.800 -0.121 0.000 1.067 223 D HN 0.804 nan 8.370 nan 0.000 0.484 224 A N 4.315 127.190 122.820 0.093 0.000 1.883 224 A HA -0.139 4.182 4.320 0.000 0.000 0.217 224 A C 2.124 179.759 177.584 0.086 0.000 1.186 224 A CA 1.908 54.031 52.037 0.142 0.000 0.624 224 A CB -0.543 18.525 19.000 0.113 0.000 0.822 224 A HN 0.663 nan 8.150 nan 0.000 0.444 225 A N -0.112 122.725 122.820 0.028 0.000 1.883 225 A HA -0.240 4.080 4.320 0.000 0.000 0.217 225 A C 1.855 179.434 177.584 -0.009 0.000 1.186 225 A CA 2.312 54.355 52.037 0.010 0.000 0.624 225 A CB -0.836 18.162 19.000 -0.004 0.000 0.822 225 A HN 0.574 nan 8.150 nan 0.000 0.444 226 D N -1.615 118.747 120.400 -0.063 0.000 2.117 226 D HA -0.190 4.450 4.640 0.000 0.000 0.197 226 D C 1.848 178.094 176.300 -0.089 0.000 0.987 226 D CA 1.481 55.414 54.000 -0.112 0.000 0.829 226 D CB -0.174 40.503 40.800 -0.204 0.000 0.961 226 D HN 0.565 nan 8.370 nan 0.000 0.460 227 H N -0.145 118.933 119.070 0.012 0.000 2.321 227 H HA -0.038 4.518 4.556 0.000 0.000 0.300 227 H C 2.388 177.727 175.328 0.019 0.000 1.087 227 H CA 0.944 57.003 56.048 0.018 0.000 1.319 227 H CB -0.494 29.286 29.762 0.029 0.000 1.379 227 H HN 0.248 nan 8.280 nan 0.000 0.501 228 L N 0.197 121.509 121.223 0.148 0.000 2.042 228 L HA -0.192 4.148 4.340 0.000 0.000 0.210 228 L C 2.719 179.621 176.870 0.052 0.000 1.076 228 L CA 0.839 55.731 54.840 0.087 0.000 0.749 228 L CB -0.490 41.608 42.059 0.065 0.000 0.893 228 L HN 0.148 nan 8.230 nan 0.000 0.432 229 L N -0.699 120.543 121.223 0.032 0.000 2.017 229 L HA -0.198 4.142 4.340 0.000 0.000 0.208 229 L C 2.821 179.700 176.870 0.015 0.000 1.073 229 L CA 1.321 56.167 54.840 0.011 0.000 0.745 229 L CB -0.410 41.644 42.059 -0.008 0.000 0.894 229 L HN 0.183 nan 8.230 nan 0.000 0.432 230 R N -0.201 120.314 120.500 0.025 0.000 2.115 230 R HA -0.094 4.246 4.340 0.000 0.000 0.230 230 R C 2.113 178.436 176.300 0.038 0.000 1.111 230 R CA 0.987 57.105 56.100 0.029 0.000 0.976 230 R CB -0.236 30.088 30.300 0.041 0.000 0.870 230 R HN 0.340 nan 8.270 nan 0.000 0.445 231 L N 0.436 121.690 121.223 0.052 0.000 2.492 231 L HA -0.004 4.336 4.340 0.000 0.000 0.223 231 L C 1.159 178.048 176.870 0.031 0.000 1.132 231 L CA 0.308 55.175 54.840 0.045 0.000 0.850 231 L CB -0.072 42.020 42.059 0.056 0.000 0.966 231 L HN 0.188 nan 8.230 nan 0.000 0.454 232 Q N 1.070 120.885 119.800 0.024 0.000 2.314 232 Q HA 0.317 4.657 4.340 0.000 0.000 0.257 232 Q C 0.164 176.168 176.000 0.007 0.000 0.975 232 Q CA -0.360 55.452 55.803 0.015 0.000 0.933 232 Q CB 1.322 30.066 28.738 0.010 0.000 1.195 232 Q HN 0.207 nan 8.270 nan 0.000 0.426 233 G N 3.707 112.510 108.800 0.006 0.000 2.562 233 G HA2 0.237 4.197 3.960 0.000 0.000 0.275 233 G HA3 0.237 4.197 3.960 0.000 0.000 0.275 233 G C -1.635 173.259 174.900 -0.009 0.000 1.196 233 G CA -1.092 44.008 45.100 -0.001 0.000 0.908 233 G HN 0.634 nan 8.290 nan 0.000 0.524 234 P HA -0.056 nan 4.420 nan 0.000 0.219 234 P C 1.253 178.531 177.300 -0.035 0.000 1.146 234 P CA 1.588 64.671 63.100 -0.027 0.000 0.808 234 P CB 0.239 31.921 31.700 -0.029 0.000 0.779 235 G N -1.009 107.772 108.800 -0.031 0.000 3.393 235 G HA2 0.043 4.003 3.960 0.000 0.000 0.255 235 G HA3 0.043 4.003 3.960 0.000 0.000 0.255 235 G C -0.134 174.756 174.900 -0.016 0.000 1.097 235 G CA -0.104 44.971 45.100 -0.041 0.000 0.780 235 G HN 0.113 nan 8.290 nan 0.000 0.540 236 D N 0.795 121.192 120.400 -0.004 0.000 2.249 236 D HA 0.229 4.869 4.640 0.000 0.000 0.246 236 D C -0.337 175.972 176.300 0.016 0.000 1.114 236 D CA -0.332 53.676 54.000 0.013 0.000 0.854 236 D CB 2.611 43.420 40.800 0.015 0.000 1.132 236 D HN 0.010 nan 8.370 nan 0.000 0.461 237 L N 3.820 125.061 121.223 0.030 0.000 2.315 237 L HA 0.277 4.617 4.340 0.000 0.000 0.283 237 L C -0.861 176.028 176.870 0.031 0.000 1.089 237 L CA -0.181 54.680 54.840 0.034 0.000 0.833 237 L CB 0.477 42.569 42.059 0.055 0.000 1.170 237 L HN 0.304 nan 8.230 nan 0.000 0.442 238 L N 6.021 127.258 121.223 0.024 0.000 2.257 238 L HA 0.726 5.066 4.340 0.000 0.000 0.290 238 L C -0.238 176.646 176.870 0.024 0.000 1.044 238 L CA -0.332 54.522 54.840 0.024 0.000 0.810 238 L CB 0.959 43.029 42.059 0.017 0.000 1.193 238 L HN 0.842 nan 8.230 nan 0.000 0.425 239 A N 7.253 130.090 122.820 0.029 0.000 2.292 239 A HA 0.808 5.129 4.320 0.000 0.000 0.319 239 A C -0.837 176.762 177.584 0.025 0.000 1.206 239 A CA -0.552 51.501 52.037 0.027 0.000 0.835 239 A CB 1.024 20.043 19.000 0.032 0.000 1.164 239 A HN 0.829 nan 8.150 nan 0.000 0.505 240 L N -0.114 121.116 121.223 0.012 0.000 2.775 240 L HA 0.898 5.238 4.340 0.000 0.000 0.263 240 L C 0.053 176.912 176.870 -0.019 0.000 1.017 240 L CA -0.956 53.884 54.840 0.000 0.000 0.891 240 L CB 1.302 43.359 42.059 -0.003 0.000 1.482 240 L HN 0.810 nan 8.230 nan 0.000 0.410 241 G N 0.482 109.257 108.800 -0.041 0.000 2.483 241 G HA2 0.532 4.492 3.960 0.000 0.000 0.248 241 G HA3 0.532 4.492 3.960 0.000 0.000 0.248 241 G C 0.116 174.989 174.900 -0.044 0.000 1.248 241 G CA 0.059 45.127 45.100 -0.054 0.000 0.838 241 G HN 1.066 nan 8.290 nan 0.000 0.566 242 A N 3.241 126.037 122.820 -0.040 0.000 2.386 242 A HA 0.625 4.945 4.320 0.000 0.000 0.248 242 A C -1.362 176.199 177.584 -0.038 0.000 1.082 242 A CA -0.943 51.074 52.037 -0.034 0.000 0.789 242 A CB 0.203 19.186 19.000 -0.029 0.000 1.025 242 A HN 0.628 nan 8.150 nan 0.000 0.490 243 P HA 0.313 nan 4.420 nan 0.000 0.274 243 P C 0.162 177.442 177.300 -0.032 0.000 1.246 243 P CA -0.262 62.819 63.100 -0.032 0.000 0.795 243 P CB 1.173 32.857 31.700 -0.027 0.000 1.006 244 V N 1.067 120.963 119.914 -0.031 0.000 3.240 244 V HA 0.164 4.284 4.120 0.000 0.000 0.218 244 V C 1.334 177.412 176.094 -0.026 0.000 1.190 244 V CA 0.472 62.754 62.300 -0.029 0.000 1.280 244 V CB -0.810 30.995 31.823 -0.030 0.000 1.244 244 V HN 0.432 nan 8.190 nan 0.000 0.512 245 R N 0.839 121.326 120.500 -0.022 0.000 2.738 245 R HA 0.343 4.683 4.340 0.000 0.000 0.268 245 R C -0.169 176.118 176.300 -0.022 0.000 1.062 245 R CA -0.110 55.978 56.100 -0.020 0.000 1.158 245 R CB 0.325 30.616 30.300 -0.014 0.000 1.046 245 R HN 0.307 nan 8.270 nan 0.000 0.493 246 R N 2.384 122.869 120.500 -0.025 0.000 2.666 246 R HA 0.232 4.572 4.340 0.000 0.000 0.275 246 R C -0.474 175.806 176.300 -0.033 0.000 1.266 246 R CA -0.285 55.798 56.100 -0.030 0.000 1.401 246 R CB 0.277 30.556 30.300 -0.034 0.000 1.145 246 R HN 0.321 nan 8.270 nan 0.000 0.581 247 L N 1.527 122.736 121.223 -0.023 0.000 2.426 247 L HA 0.058 4.399 4.340 0.000 0.000 0.271 247 L C 1.919 178.749 176.870 -0.066 0.000 1.169 247 L CA -0.345 54.482 54.840 -0.022 0.000 0.836 247 L CB 0.737 42.808 42.059 0.019 0.000 1.112 247 L HN 0.275 nan 8.230 nan 0.000 0.465 248 V N 2.001 121.834 119.914 -0.135 0.000 2.282 248 V HA -0.305 3.815 4.120 0.000 0.000 0.249 248 V C 1.548 177.392 176.094 -0.416 0.000 1.057 248 V CA 2.166 64.269 62.300 -0.329 0.000 1.032 248 V CB -0.563 30.951 31.823 -0.516 0.000 0.645 248 V HN 0.629 nan 8.190 nan 0.000 0.447 249 F N 0.130 120.073 119.950 -0.010 0.000 2.727 249 F HA 0.529 5.057 4.527 0.000 0.000 0.302 249 F C 1.315 177.106 175.800 -0.015 0.000 1.097 249 F CA 0.364 58.356 58.000 -0.012 0.000 1.330 249 F CB -0.357 38.635 39.000 -0.013 0.000 1.084 249 F HN 0.265 nan 8.300 nan 0.000 0.578 250 G N 0.940 109.797 108.800 0.095 0.000 2.862 250 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 250 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 250 G C 0.033 174.965 174.900 0.054 0.000 1.134 250 G CA -0.454 44.678 45.100 0.053 0.000 0.791 250 G HN 0.507 nan 8.290 nan 0.000 0.592 251 S N 0.934 116.650 115.700 0.025 0.000 2.655 251 S HA 0.660 5.130 4.470 0.000 0.000 0.265 251 S C 1.769 176.375 174.600 0.009 0.000 1.240 251 S CA 0.779 58.989 58.200 0.016 0.000 0.986 251 S CB 1.274 64.475 63.200 0.001 0.000 0.985 251 S HN 1.339 nan 8.310 nan 0.000 0.562 252 T N 1.732 116.288 114.554 0.004 0.000 2.597 252 T HA -0.166 4.184 4.350 0.000 0.000 0.267 252 T C 2.142 176.839 174.700 -0.004 0.000 1.053 252 T CA 2.090 64.191 62.100 0.002 0.000 1.165 252 T CB -1.156 67.713 68.868 0.001 0.000 0.863 252 T HN 0.850 nan 8.240 nan 0.000 0.427 253 A N 1.202 124.014 122.820 -0.013 0.000 1.972 253 A HA -0.126 4.194 4.320 0.000 0.000 0.219 253 A C 2.205 179.779 177.584 -0.016 0.000 1.169 253 A CA 1.634 53.661 52.037 -0.017 0.000 0.635 253 A CB -0.517 18.468 19.000 -0.025 0.000 0.810 253 A HN 0.606 nan 8.150 nan 0.000 0.446 254 E N -0.426 119.766 120.200 -0.013 0.000 2.051 254 E HA -0.191 4.159 4.350 0.000 0.000 0.192 254 E C 2.335 178.926 176.600 -0.014 0.000 0.991 254 E CA 1.163 57.555 56.400 -0.014 0.000 0.799 254 E CB -0.180 29.514 29.700 -0.009 0.000 0.748 254 E HN 0.552 nan 8.360 nan 0.000 0.449 255 R N 0.386 120.882 120.500 -0.006 0.000 2.092 255 R HA -0.082 4.259 4.340 0.000 0.000 0.231 255 R C 2.460 178.748 176.300 -0.019 0.000 1.119 255 R CA 0.900 56.996 56.100 -0.008 0.000 0.970 255 R CB -0.274 30.027 30.300 0.002 0.000 0.864 255 R HN 0.050 nan 8.270 nan 0.000 0.440 256 V N 1.520 121.425 119.914 -0.015 0.000 2.270 256 V HA -0.234 3.886 4.120 0.000 0.000 0.245 256 V C 2.277 178.354 176.094 -0.028 0.000 1.043 256 V CA 1.767 64.057 62.300 -0.017 0.000 1.014 256 V CB -0.354 31.465 31.823 -0.007 0.000 0.645 256 V HN 0.246 nan 8.190 nan 0.000 0.447 257 I N -0.244 120.309 120.570 -0.030 0.000 2.226 257 I HA -0.262 3.908 4.170 0.000 0.000 0.245 257 I C 2.722 178.802 176.117 -0.062 0.000 1.100 257 I CA 1.780 63.057 61.300 -0.039 0.000 1.374 257 I CB -0.447 37.534 38.000 -0.032 0.000 1.057 257 I HN 0.227 nan 8.210 nan 0.000 0.413 258 R N 1.138 121.601 120.500 -0.062 0.000 2.096 258 R HA -0.121 4.219 4.340 0.000 0.000 0.235 258 R C 1.446 177.673 176.300 -0.123 0.000 1.127 258 R CA 1.503 57.547 56.100 -0.092 0.000 0.968 258 R CB -0.015 30.245 30.300 -0.066 0.000 0.861 258 R HN 0.416 nan 8.270 nan 0.000 0.440 259 N N 0.059 118.707 118.700 -0.088 0.000 2.205 259 N HA 0.089 4.829 4.740 0.000 0.000 0.201 259 N C -0.471 174.993 175.510 -0.077 0.000 1.128 259 N CA 0.332 53.329 53.050 -0.088 0.000 0.867 259 N CB 1.022 39.473 38.487 -0.060 0.000 0.996 259 N HN 0.140 nan 8.380 nan 0.000 0.503 260 A N 1.122 123.900 122.820 -0.069 0.000 2.565 260 A HA -0.039 4.281 4.320 0.000 0.000 0.237 260 A C 1.273 178.822 177.584 -0.060 0.000 1.053 260 A CA 0.323 52.328 52.037 -0.053 0.000 0.755 260 A CB 0.465 19.439 19.000 -0.044 0.000 0.980 260 A HN 0.115 nan 8.150 nan 0.000 0.506 261 Q N 1.540 121.314 119.800 -0.044 0.000 2.339 261 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 261 Q C 1.025 177.002 176.000 -0.039 0.000 0.925 261 Q CA 1.159 56.936 55.803 -0.043 0.000 0.898 261 Q CB 0.209 28.928 28.738 -0.032 0.000 1.013 261 Q HN 0.870 nan 8.270 nan 0.000 0.504 262 G N 0.936 109.717 108.800 -0.031 0.000 3.108 262 G HA2 0.523 4.483 3.960 0.000 0.000 0.268 262 G HA3 0.523 4.483 3.960 0.000 0.000 0.268 262 G C -2.836 172.050 174.900 -0.024 0.000 1.361 262 G CA -1.535 43.548 45.100 -0.028 0.000 1.047 262 G HN -0.160 nan 8.290 nan 0.000 0.540 263 P HA 0.300 nan 4.420 nan 0.000 0.266 263 P C -0.611 176.690 177.300 0.002 0.000 1.195 263 P CA -0.090 63.006 63.100 -0.007 0.000 0.768 263 P CB 1.172 32.871 31.700 -0.001 0.000 0.838 264 V N 4.293 124.209 119.914 0.003 0.000 2.735 264 V HA 0.422 4.543 4.120 0.000 0.000 0.310 264 V C -0.374 175.728 176.094 0.014 0.000 1.061 264 V CA -0.682 61.621 62.300 0.006 0.000 0.913 264 V CB 2.033 33.853 31.823 -0.005 0.000 1.005 264 V HN 0.318 nan 8.190 nan 0.000 0.428 265 L N 4.898 126.131 121.223 0.017 0.000 2.319 265 L HA 0.797 5.137 4.340 0.000 0.000 0.281 265 L C 0.181 177.058 176.870 0.012 0.000 1.005 265 L CA 0.330 55.183 54.840 0.021 0.000 0.828 265 L CB 1.819 43.896 42.059 0.030 0.000 1.227 265 L HN 0.894 nan 8.230 nan 0.000 0.415 266 T N 2.303 116.861 114.554 0.006 0.000 2.918 266 T HA 0.967 5.317 4.350 0.000 0.000 0.286 266 T C -0.400 174.297 174.700 -0.005 0.000 1.026 266 T CA -0.327 61.771 62.100 -0.003 0.000 1.031 266 T CB 1.856 70.719 68.868 -0.008 0.000 1.046 266 T HN 0.967 nan 8.240 nan 0.000 0.479 267 A N 2.069 124.880 122.820 -0.015 0.000 2.520 267 A HA 0.831 5.151 4.320 0.000 0.000 0.298 267 A C -0.426 177.138 177.584 -0.034 0.000 1.051 267 A CA -1.102 50.923 52.037 -0.020 0.000 0.690 267 A CB 1.553 20.540 19.000 -0.022 0.000 1.281 267 A HN 0.892 nan 8.150 nan 0.000 0.402 268 R N 0.000 120.481 120.500 -0.032 0.000 2.786 268 R HA 0.000 4.340 4.340 0.000 0.000 0.208 268 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 268 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535