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 1r2c_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.721 174.990 -0.448 0.000 1.270 1 C CA 0.000 58.881 59.018 -0.228 0.000 1.963 1 C CB 0.000 27.577 27.740 -0.272 0.000 2.134 2 F N 1.088 120.998 119.950 -0.067 0.000 2.670 2 F HA 0.408 4.935 4.527 0.000 0.000 0.332 2 F C -0.315 175.429 175.800 -0.094 0.000 1.179 2 F CA -0.380 57.576 58.000 -0.073 0.000 1.076 2 F CB 1.268 40.242 39.000 -0.044 0.000 1.322 2 F HN 0.195 nan 8.300 nan 0.000 0.515 3 E N 5.092 125.320 120.200 0.047 0.000 2.229 3 E HA 0.318 4.668 4.350 -0.000 0.000 0.283 3 E C -2.220 174.407 176.600 0.046 0.000 1.030 3 E CA -1.755 54.566 56.400 -0.132 0.000 0.836 3 E CB 0.684 30.044 29.700 -0.567 0.000 1.068 3 E HN 0.186 nan 8.360 nan 0.000 0.401 4 P HA 0.157 nan 4.420 nan 0.000 0.275 4 P C -2.378 175.026 177.300 0.174 0.000 1.227 4 P CA -1.192 61.990 63.100 0.136 0.000 0.781 4 P CB 0.335 32.105 31.700 0.116 0.000 0.906 5 P HA 0.193 nan 4.420 nan 0.000 0.272 5 P C -2.128 175.207 177.300 0.059 0.000 1.254 5 P CA -0.828 62.321 63.100 0.083 0.000 0.795 5 P CB -0.932 30.794 31.700 0.044 0.000 1.022 6 P HA 0.384 nan 4.420 nan 0.000 0.278 6 P C -1.245 176.086 177.300 0.051 0.000 1.266 6 P CA -0.487 62.634 63.100 0.035 0.000 0.807 6 P CB 0.795 32.504 31.700 0.015 0.000 1.094 7 A N 0.519 123.372 122.820 0.056 0.000 2.330 7 A HA 0.557 4.877 4.320 -0.000 0.000 0.327 7 A C 0.015 177.626 177.584 0.044 0.000 1.155 7 A CA -0.491 51.589 52.037 0.071 0.000 0.803 7 A CB 0.449 19.499 19.000 0.084 0.000 1.208 7 A HN 0.459 nan 8.150 nan 0.000 0.477 8 T N 2.491 117.069 114.554 0.041 0.000 2.794 8 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 8 T C 0.345 175.071 174.700 0.043 0.000 0.949 8 T CA 0.493 62.614 62.100 0.034 0.000 1.101 8 T CB 0.331 69.218 68.868 0.032 0.000 0.905 8 T HN 0.945 nan 8.240 nan 0.000 0.516 9 T N 0.122 114.700 114.554 0.039 0.000 2.886 9 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 9 T C -0.069 174.658 174.700 0.045 0.000 1.012 9 T CA -0.959 61.167 62.100 0.043 0.000 0.982 9 T CB 1.731 70.621 68.868 0.036 0.000 1.018 9 T HN 0.566 nan 8.240 nan 0.000 0.451 10 T N 0.230 114.819 114.554 0.059 0.000 2.949 10 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 10 T C -0.561 174.173 174.700 0.056 0.000 1.034 10 T CA -0.877 61.261 62.100 0.064 0.000 1.018 10 T CB 1.946 70.872 68.868 0.095 0.000 1.135 10 T HN 0.870 nan 8.240 nan 0.000 0.532 11 Q N -0.031 119.796 119.800 0.045 0.000 2.312 11 Q HA 0.537 4.877 4.340 -0.000 0.000 0.263 11 Q C -0.037 175.984 176.000 0.034 0.000 0.995 11 Q CA -0.651 55.170 55.803 0.029 0.000 0.853 11 Q CB 1.662 30.403 28.738 0.005 0.000 1.300 11 Q HN 1.024 nan 8.270 nan 0.000 0.448 12 T N -0.662 113.910 114.554 0.029 0.000 3.192 12 T HA 0.466 4.816 4.350 -0.000 0.000 0.295 12 T C 0.203 174.905 174.700 0.004 0.000 0.947 12 T CA 0.138 62.242 62.100 0.007 0.000 0.916 12 T CB 0.641 69.505 68.868 -0.006 0.000 1.169 12 T HN 0.537 nan 8.240 nan 0.000 0.540 13 G N 0.690 109.505 108.800 0.025 0.000 2.766 13 G HA2 0.567 4.527 3.960 -0.000 0.000 0.288 13 G HA3 0.567 4.527 3.960 -0.000 0.000 0.288 13 G C -1.486 173.472 174.900 0.096 0.000 1.408 13 G CA -1.070 44.062 45.100 0.054 0.000 0.852 13 G HN 0.188 nan 8.290 nan 0.000 0.487 14 F N 2.071 122.008 119.950 -0.022 0.000 2.602 14 F HA 0.292 4.819 4.527 -0.000 0.000 0.367 14 F C 1.729 177.521 175.800 -0.013 0.000 1.126 14 F CA -0.767 57.223 58.000 -0.017 0.000 1.321 14 F CB 0.525 39.512 39.000 -0.021 0.000 1.094 14 F HN 0.530 nan 8.300 nan 0.000 0.594 15 R N 3.760 123.791 120.500 -0.783 0.000 2.523 15 R HA 0.324 4.663 4.340 -0.000 0.000 0.281 15 R C 0.888 176.877 176.300 -0.517 0.000 0.969 15 R CA 0.573 56.305 56.100 -0.613 0.000 1.093 15 R CB -0.774 29.132 30.300 -0.657 0.000 0.917 15 R HN 1.117 nan 8.270 nan 0.000 0.408 16 G N 2.045 110.711 108.800 -0.223 0.000 2.179 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 16 G C 0.438 175.321 174.900 -0.027 0.000 0.990 16 G CA 0.059 45.095 45.100 -0.107 0.000 0.646 16 G HN 0.539 nan 8.290 nan 0.000 0.517 17 L N 0.718 121.934 121.223 -0.011 0.000 2.640 17 L HA 0.442 4.782 4.340 -0.000 0.000 0.230 17 L C 1.685 178.556 176.870 0.001 0.000 1.123 17 L CA 0.652 55.502 54.840 0.016 0.000 0.900 17 L CB 0.416 42.504 42.059 0.048 0.000 1.146 17 L HN 0.529 nan 8.230 nan 0.000 0.484 18 S N 1.106 116.802 115.700 -0.007 0.000 3.711 18 S HA -0.198 4.272 4.470 -0.000 0.000 0.374 18 S C 0.040 174.650 174.600 0.017 0.000 0.969 18 S CA 0.534 58.735 58.200 0.003 0.000 1.198 18 S CB -0.887 62.315 63.200 0.004 0.000 0.903 18 S HN 0.366 nan 8.310 nan 0.000 0.493 19 M N 1.293 120.905 119.600 0.020 0.000 2.243 19 M HA 0.651 5.131 4.480 -0.000 0.000 0.324 19 M C 0.542 176.873 176.300 0.052 0.000 1.031 19 M CA 0.260 55.583 55.300 0.037 0.000 0.949 19 M CB 2.061 34.678 32.600 0.028 0.000 1.615 19 M HN 0.591 nan 8.290 nan 0.000 0.430 20 G N 2.130 110.980 108.800 0.084 0.000 2.337 20 G HA2 0.135 4.095 3.960 -0.000 0.000 0.298 20 G HA3 0.135 4.095 3.960 -0.000 0.000 0.298 20 G C -1.931 173.047 174.900 0.130 0.000 1.335 20 G CA -1.037 44.129 45.100 0.110 0.000 0.875 20 G HN 0.613 nan 8.290 nan 0.000 0.579 21 E N -1.127 119.156 120.200 0.139 0.000 2.313 21 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 21 E C -0.503 176.134 176.600 0.062 0.000 1.038 21 E CA -0.642 55.815 56.400 0.095 0.000 0.863 21 E CB 2.280 32.028 29.700 0.080 0.000 1.060 21 E HN 0.323 nan 8.360 nan 0.000 0.402 22 V N 4.091 124.031 119.914 0.044 0.000 2.340 22 V HA 0.197 4.317 4.120 -0.000 0.000 0.277 22 V C -0.881 175.241 176.094 0.047 0.000 1.017 22 V CA -0.803 61.525 62.300 0.046 0.000 0.820 22 V CB 0.369 32.218 31.823 0.044 0.000 1.028 22 V HN 0.447 nan 8.190 nan 0.000 0.436 23 L N 2.985 124.242 121.223 0.056 0.000 2.331 23 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 23 L C -0.135 176.803 176.870 0.113 0.000 1.022 23 L CA -0.610 54.272 54.840 0.071 0.000 0.812 23 L CB 1.069 43.162 42.059 0.057 0.000 1.257 23 L HN 0.664 nan 8.230 nan 0.000 0.435 24 H N 4.167 123.248 119.070 0.019 0.000 2.690 24 H HA 0.300 4.856 4.556 -0.000 0.000 0.289 24 H C -1.870 173.474 175.328 0.027 0.000 1.089 24 H CA -1.697 54.364 56.048 0.022 0.000 1.299 24 H CB 1.150 30.922 29.762 0.017 0.000 1.405 24 H HN 0.307 nan 8.280 nan 0.000 0.463 25 P HA -0.357 nan 4.420 nan 0.000 0.221 25 P C 1.228 178.410 177.300 -0.198 0.000 1.160 25 P CA 2.875 65.865 63.100 -0.183 0.000 0.933 25 P CB 0.060 31.647 31.700 -0.189 0.000 0.793 26 A N -1.306 121.289 122.820 -0.375 0.000 1.884 26 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 26 A C 2.292 179.860 177.584 -0.026 0.000 1.197 26 A CA 3.153 55.080 52.037 -0.182 0.000 0.637 26 A CB -2.013 16.884 19.000 -0.171 0.000 0.827 26 A HN 0.250 nan 8.150 nan 0.000 0.450 27 T N -0.395 114.200 114.554 0.067 0.000 2.759 27 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 27 T C 1.849 176.606 174.700 0.095 0.000 1.042 27 T CA 1.574 63.750 62.100 0.126 0.000 1.140 27 T CB -0.508 68.466 68.868 0.177 0.000 0.864 27 T HN 0.191 nan 8.240 nan 0.000 0.455 28 V N 1.534 121.495 119.914 0.078 0.000 2.307 28 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 28 V C 2.516 178.641 176.094 0.052 0.000 1.045 28 V CA 1.653 64.028 62.300 0.126 0.000 1.024 28 V CB -0.551 31.338 31.823 0.111 0.000 0.651 28 V HN 0.440 nan 8.190 nan 0.000 0.449 29 K N 0.427 120.818 120.400 -0.014 0.000 2.097 29 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 29 K C 2.159 178.738 176.600 -0.036 0.000 1.049 29 K CA 1.541 57.792 56.287 -0.060 0.000 0.933 29 K CB -0.319 32.148 32.500 -0.055 0.000 0.717 29 K HN 0.428 nan 8.250 nan 0.000 0.442 30 A N 1.219 124.046 122.820 0.012 0.000 1.933 30 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 30 A C 1.842 179.460 177.584 0.056 0.000 1.175 30 A CA 1.556 53.614 52.037 0.034 0.000 0.628 30 A CB -0.228 18.805 19.000 0.055 0.000 0.814 30 A HN 0.302 nan 8.150 nan 0.000 0.444 31 K N -0.917 119.542 120.400 0.098 0.000 2.166 31 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 31 K C 2.074 178.766 176.600 0.154 0.000 1.052 31 K CA 0.631 57.035 56.287 0.194 0.000 0.969 31 K CB -0.046 32.641 32.500 0.312 0.000 0.761 31 K HN 0.138 nan 8.250 nan 0.000 0.459 32 K N 2.017 122.304 120.400 -0.188 0.000 2.063 32 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 32 K C 1.656 178.104 176.600 -0.254 0.000 1.048 32 K CA 1.628 57.481 56.287 -0.723 0.000 0.928 32 K CB 0.047 32.092 32.500 -0.760 0.000 0.713 32 K HN 0.190 nan 8.250 nan 0.000 0.442 33 E N -0.081 120.050 120.200 -0.115 0.000 2.047 33 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 33 E C 2.210 178.828 176.600 0.029 0.000 0.987 33 E CA 0.731 57.109 56.400 -0.035 0.000 0.799 33 E CB -0.110 29.580 29.700 -0.017 0.000 0.752 33 E HN 0.164 nan 8.360 nan 0.000 0.449 34 R N 1.080 121.615 120.500 0.059 0.000 2.096 34 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 34 R C 1.162 177.544 176.300 0.137 0.000 1.139 34 R CA 1.990 58.148 56.100 0.096 0.000 0.952 34 R CB -0.223 30.141 30.300 0.106 0.000 0.854 34 R HN 0.135 nan 8.270 nan 0.000 0.436 35 D N -0.008 120.491 120.400 0.164 0.000 2.224 35 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 35 D C 1.518 177.957 176.300 0.232 0.000 0.965 35 D CA 1.108 55.245 54.000 0.228 0.000 0.852 35 D CB -0.112 40.894 40.800 0.342 0.000 0.947 35 D HN 0.347 nan 8.370 nan 0.000 0.494 36 A N 0.528 123.429 122.820 0.135 0.000 2.178 36 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 36 A C 1.839 179.507 177.584 0.139 0.000 1.157 36 A CA 0.792 52.895 52.037 0.111 0.000 0.689 36 A CB -0.483 18.534 19.000 0.028 0.000 0.787 36 A HN 0.214 nan 8.150 nan 0.000 0.465 37 Q N -1.456 118.446 119.800 0.169 0.000 2.541 37 Q HA -0.080 4.260 4.340 -0.000 0.000 0.215 37 Q C -0.321 175.771 176.000 0.153 0.000 0.977 37 Q CA -0.121 55.781 55.803 0.166 0.000 0.934 37 Q CB -0.169 28.691 28.738 0.204 0.000 0.988 37 Q HN 0.682 nan 8.270 nan 0.000 0.521 38 Y N 2.727 123.025 120.300 -0.002 0.000 2.804 38 Y HA 0.006 4.556 4.550 -0.000 0.000 0.338 38 Y C -2.105 173.654 175.900 -0.234 0.000 1.252 38 Y CA -2.766 55.153 58.100 -0.302 0.000 1.576 38 Y CB 0.077 38.500 38.460 -0.062 0.000 1.223 38 Y HN 0.021 nan 8.280 nan 0.000 0.536 39 P HA 0.069 nan 4.420 nan 0.000 0.268 39 P C -2.457 174.862 177.300 0.031 0.000 1.204 39 P CA -0.745 62.381 63.100 0.042 0.000 0.768 39 P CB 0.209 31.940 31.700 0.053 0.000 0.842 40 P HA 0.096 nan 4.420 nan 0.000 0.272 40 P C -0.618 176.711 177.300 0.049 0.000 1.230 40 P CA -0.234 62.851 63.100 -0.024 0.000 0.788 40 P CB 0.567 32.254 31.700 -0.021 0.000 0.949 41 A N 2.392 125.245 122.820 0.056 0.000 2.483 41 A HA 0.251 4.571 4.320 -0.000 0.000 0.238 41 A C 0.532 178.148 177.584 0.054 0.000 1.070 41 A CA -0.333 51.787 52.037 0.137 0.000 0.770 41 A CB -0.578 18.398 19.000 -0.040 0.000 1.008 41 A HN 0.524 nan 8.150 nan 0.000 0.497 42 L N 1.568 122.849 121.223 0.097 0.000 2.397 42 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 42 L C 1.148 177.991 176.870 -0.044 0.000 1.148 42 L CA -0.437 54.417 54.840 0.022 0.000 0.825 42 L CB 0.709 42.798 42.059 0.050 0.000 1.117 42 L HN 0.862 nan 8.230 nan 0.000 0.456 43 A N 2.794 125.592 122.820 -0.036 0.000 2.587 43 A HA 0.312 4.632 4.320 -0.000 0.000 0.235 43 A C 0.631 178.183 177.584 -0.053 0.000 1.044 43 A CA 0.136 52.146 52.037 -0.044 0.000 0.754 43 A CB -0.023 18.960 19.000 -0.028 0.000 0.968 43 A HN 0.846 nan 8.150 nan 0.000 0.509 44 A N 1.998 124.779 122.820 -0.066 0.000 2.445 44 A HA 0.487 4.807 4.320 -0.000 0.000 0.242 44 A C 0.566 178.132 177.584 -0.030 0.000 1.075 44 A CA 0.344 52.343 52.037 -0.063 0.000 0.777 44 A CB -0.231 18.730 19.000 -0.065 0.000 1.013 44 A HN 2.192 nan 8.150 nan 0.000 0.493 45 V N -0.414 119.491 119.914 -0.015 0.000 2.994 45 V HA 0.611 4.731 4.120 -0.000 0.000 0.318 45 V C -0.206 175.892 176.094 0.007 0.000 1.085 45 V CA -1.537 60.765 62.300 0.003 0.000 0.998 45 V CB 1.474 33.309 31.823 0.020 0.000 1.063 45 V HN 0.727 nan 8.190 nan 0.000 0.447 46 K N 2.041 122.447 120.400 0.010 0.000 2.412 46 K HA 0.363 4.683 4.320 -0.000 0.000 0.281 46 K C 1.056 177.667 176.600 0.019 0.000 1.027 46 K CA 0.582 56.876 56.287 0.010 0.000 0.989 46 K CB 1.169 33.674 32.500 0.008 0.000 0.935 46 K HN 1.011 nan 8.250 nan 0.000 0.475 47 A N 3.349 126.180 122.820 0.017 0.000 2.239 47 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 47 A C 0.423 178.019 177.584 0.020 0.000 1.171 47 A CA 0.444 52.495 52.037 0.024 0.000 0.768 47 A CB -0.235 18.777 19.000 0.022 0.000 0.790 47 A HN 0.631 nan 8.150 nan 0.000 0.478 48 E N -0.066 120.143 120.200 0.014 0.000 2.565 48 E HA 0.295 4.645 4.350 -0.000 0.000 0.268 48 E C 0.816 177.419 176.600 0.006 0.000 1.000 48 E CA 1.372 57.777 56.400 0.008 0.000 0.964 48 E CB -0.049 29.654 29.700 0.006 0.000 0.955 48 E HN 0.947 nan 8.360 nan 0.000 0.459 49 G N 2.446 111.244 108.800 -0.004 0.000 2.663 49 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 49 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 49 G C -2.583 172.305 174.900 -0.020 0.000 1.288 49 G CA -0.522 44.569 45.100 -0.015 0.000 0.836 49 G HN 0.490 nan 8.290 nan 0.000 0.584 50 P HA 0.468 nan 4.420 nan 0.000 0.278 50 P C -2.584 174.685 177.300 -0.052 0.000 1.266 50 P CA -1.301 61.773 63.100 -0.043 0.000 0.807 50 P CB 0.748 32.413 31.700 -0.058 0.000 1.094 51 P HA -0.026 nan 4.420 nan 0.000 0.271 51 P C 1.255 178.500 177.300 -0.092 0.000 1.216 51 P CA -0.088 62.993 63.100 -0.033 0.000 0.771 51 P CB 0.665 32.360 31.700 -0.008 0.000 0.864 52 V N 1.167 121.015 119.914 -0.111 0.000 2.982 52 V HA -0.216 3.904 4.120 -0.000 0.000 0.265 52 V C 2.049 178.037 176.094 -0.177 0.000 1.122 52 V CA 2.044 64.192 62.300 -0.253 0.000 1.143 52 V CB -2.089 29.565 31.823 -0.282 0.000 0.726 52 V HN 0.619 nan 8.190 nan 0.000 0.507 53 S N -0.042 115.612 115.700 -0.076 0.000 2.419 53 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 53 S C 1.878 176.446 174.600 -0.052 0.000 1.016 53 S CA 1.523 59.704 58.200 -0.032 0.000 0.974 53 S CB -0.422 62.779 63.200 0.002 0.000 0.786 53 S HN 0.770 nan 8.310 nan 0.000 0.492 54 Q N 0.460 120.208 119.800 -0.087 0.000 2.134 54 Q HA 0.113 4.453 4.340 -0.000 0.000 0.195 54 Q C 2.402 178.318 176.000 -0.139 0.000 0.958 54 Q CA 1.020 56.770 55.803 -0.088 0.000 0.840 54 Q CB -0.328 28.362 28.738 -0.080 0.000 0.918 54 Q HN 0.438 nan 8.270 nan 0.000 0.467 55 V N 0.531 120.295 119.914 -0.250 0.000 2.214 55 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 55 V C 0.861 176.727 176.094 -0.380 0.000 1.047 55 V CA 1.557 63.614 62.300 -0.405 0.000 0.998 55 V CB -0.539 30.850 31.823 -0.722 0.000 0.633 55 V HN 0.193 nan 8.190 nan 0.000 0.446 56 Y N 0.346 120.564 120.300 -0.137 0.000 2.298 56 Y HA 0.263 4.812 4.550 -0.000 0.000 0.329 56 Y C 1.401 177.257 175.900 -0.073 0.000 1.293 56 Y CA -0.761 57.263 58.100 -0.127 0.000 1.388 56 Y CB 0.297 38.623 38.460 -0.224 0.000 1.309 56 Y HN -0.013 nan 8.280 nan 0.000 0.544 57 K N 0.395 120.885 120.400 0.150 0.000 2.044 57 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 57 K C 0.346 176.999 176.600 0.088 0.000 1.045 57 K CA 1.247 57.585 56.287 0.084 0.000 0.951 57 K CB 0.016 32.554 32.500 0.063 0.000 0.738 57 K HN 0.402 nan 8.250 nan 0.000 0.443 58 N N 1.017 119.787 118.700 0.116 0.000 3.040 58 N HA 0.093 4.833 4.740 -0.000 0.000 0.305 58 N C -1.808 173.825 175.510 0.205 0.000 1.611 58 N CA -0.145 52.991 53.050 0.144 0.000 1.049 58 N CB 0.692 39.259 38.487 0.134 0.000 1.342 58 N HN -0.206 nan 8.380 nan 0.000 0.497 59 V N 3.138 123.145 119.914 0.157 0.000 2.284 59 V HA 0.288 4.408 4.120 -0.000 0.000 0.274 59 V C 0.595 176.778 176.094 0.148 0.000 1.023 59 V CA -0.562 61.840 62.300 0.171 0.000 0.808 59 V CB 1.255 33.135 31.823 0.096 0.000 1.035 59 V HN 0.315 nan 8.190 nan 0.000 0.445 60 K N 2.790 123.285 120.400 0.158 0.000 2.374 60 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 60 K C 0.941 177.616 176.600 0.125 0.000 1.023 60 K CA 0.428 56.792 56.287 0.128 0.000 1.103 60 K CB 1.142 33.716 32.500 0.123 0.000 0.848 60 K HN 0.538 nan 8.250 nan 0.000 0.528 61 V N -0.406 119.597 119.914 0.149 0.000 3.251 61 V HA 0.117 4.237 4.120 -0.000 0.000 0.239 61 V C 1.185 177.378 176.094 0.165 0.000 1.332 61 V CA 0.138 62.522 62.300 0.139 0.000 1.224 61 V CB 0.408 32.303 31.823 0.120 0.000 1.004 61 V HN 0.018 nan 8.190 nan 0.000 0.464 62 L N 1.239 122.607 121.223 0.242 0.000 2.928 62 L HA 0.380 4.720 4.340 -0.000 0.000 0.246 62 L C 2.060 179.107 176.870 0.295 0.000 1.239 62 L CA 0.509 55.527 54.840 0.297 0.000 1.035 62 L CB -0.092 42.207 42.059 0.400 0.000 1.360 62 L HN 0.379 nan 8.230 nan 0.000 0.529 63 G N 1.178 110.089 108.800 0.185 0.000 2.479 63 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 63 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 63 G C 1.360 176.314 174.900 0.089 0.000 1.115 63 G CA 0.854 46.020 45.100 0.110 0.000 0.757 63 G HN 0.616 nan 8.290 nan 0.000 0.560 64 N N 0.169 118.933 118.700 0.107 0.000 2.446 64 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 64 N C 0.953 176.521 175.510 0.097 0.000 1.054 64 N CA -0.071 53.029 53.050 0.084 0.000 0.905 64 N CB -0.149 38.384 38.487 0.077 0.000 0.973 64 N HN 0.253 nan 8.380 nan 0.000 0.448 65 L N 1.764 123.078 121.223 0.152 0.000 2.452 65 L HA 0.101 4.441 4.340 -0.000 0.000 0.267 65 L C 1.102 178.057 176.870 0.143 0.000 1.188 65 L CA -0.358 54.587 54.840 0.175 0.000 0.821 65 L CB 0.747 42.975 42.059 0.282 0.000 1.102 65 L HN 0.155 nan 8.230 nan 0.000 0.470 66 T N -2.502 112.125 114.554 0.122 0.000 2.849 66 T HA 0.100 4.449 4.350 -0.000 0.000 0.284 66 T C 0.897 175.678 174.700 0.134 0.000 1.004 66 T CA -0.590 61.557 62.100 0.079 0.000 1.021 66 T CB 1.329 70.230 68.868 0.055 0.000 1.013 66 T HN 0.753 nan 8.240 nan 0.000 0.527 67 E N 0.939 121.181 120.200 0.070 0.000 2.065 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 67 E C 2.321 179.059 176.600 0.230 0.000 1.016 67 E CA 1.591 58.073 56.400 0.137 0.000 0.818 67 E CB -0.660 29.049 29.700 0.014 0.000 0.749 67 E HN 0.829 nan 8.360 nan 0.000 0.453 68 A N 0.917 123.821 122.820 0.140 0.000 1.908 68 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 68 A C 1.944 179.611 177.584 0.137 0.000 1.181 68 A CA 1.926 54.036 52.037 0.122 0.000 0.627 68 A CB -0.616 18.427 19.000 0.072 0.000 0.818 68 A HN 0.407 nan 8.150 nan 0.000 0.445 69 E N -1.530 118.757 120.200 0.146 0.000 2.077 69 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 69 E C 1.802 178.510 176.600 0.179 0.000 0.989 69 E CA 1.239 57.723 56.400 0.139 0.000 0.800 69 E CB -0.292 29.488 29.700 0.133 0.000 0.746 69 E HN 0.705 nan 8.360 nan 0.000 0.452 70 F N 1.665 121.677 119.950 0.105 0.000 2.102 70 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 70 F C 1.988 177.838 175.800 0.083 0.000 1.105 70 F CA 1.325 59.396 58.000 0.118 0.000 1.239 70 F CB -0.096 39.019 39.000 0.191 0.000 0.991 70 F HN -0.096 nan 8.300 nan 0.000 0.474 71 L N 0.041 121.428 121.223 0.273 0.000 2.083 71 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 71 L C 2.644 179.502 176.870 -0.020 0.000 1.083 71 L CA 1.647 56.554 54.840 0.112 0.000 0.752 71 L CB -0.723 41.431 42.059 0.159 0.000 0.899 71 L HN 0.147 nan 8.230 nan 0.000 0.433 72 R N -0.189 120.321 120.500 0.017 0.000 2.105 72 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 72 R C 2.163 178.437 176.300 -0.044 0.000 1.135 72 R CA 1.988 58.092 56.100 0.007 0.000 0.967 72 R CB -0.251 30.084 30.300 0.059 0.000 0.861 72 R HN 0.229 nan 8.270 nan 0.000 0.442 73 T N 1.060 115.560 114.554 -0.089 0.000 2.708 73 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 73 T C 1.800 176.318 174.700 -0.304 0.000 1.037 73 T CA 1.401 63.396 62.100 -0.174 0.000 1.146 73 T CB -0.071 68.662 68.868 -0.224 0.000 0.865 73 T HN 0.155 nan 8.240 nan 0.000 0.435 74 M N 1.333 120.727 119.600 -0.344 0.000 2.149 74 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 74 M C 2.502 178.670 176.300 -0.220 0.000 1.064 74 M CA 1.512 56.647 55.300 -0.276 0.000 1.102 74 M CB -1.673 30.792 32.600 -0.225 0.000 1.369 74 M HN 0.272 nan 8.290 nan 0.000 0.408 75 T N 1.100 115.532 114.554 -0.203 0.000 2.708 75 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 75 T C 1.927 176.411 174.700 -0.360 0.000 1.037 75 T CA 1.681 63.659 62.100 -0.203 0.000 1.146 75 T CB -0.388 68.395 68.868 -0.142 0.000 0.865 75 T HN 0.487 nan 8.240 nan 0.000 0.435 76 A N 1.279 123.781 122.820 -0.530 0.000 1.883 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.317 179.184 177.584 -1.195 0.000 1.186 76 A CA 1.403 52.757 52.037 -1.139 0.000 0.624 76 A CB -0.919 17.163 19.000 -1.529 0.000 0.822 76 A HN 0.523 nan 8.150 nan 0.000 0.444 77 I N -0.559 119.638 120.570 -0.621 0.000 2.163 77 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 77 I C 2.643 178.660 176.117 -0.167 0.000 1.085 77 I CA 1.894 63.060 61.300 -0.225 0.000 1.347 77 I CB -0.710 37.203 38.000 -0.144 0.000 1.044 77 I HN 0.293 nan 8.210 nan 0.000 0.408 78 T N -0.237 114.196 114.554 -0.201 0.000 2.708 78 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 78 T C 1.816 176.440 174.700 -0.127 0.000 1.037 78 T CA 1.595 63.618 62.100 -0.129 0.000 1.146 78 T CB -0.286 68.520 68.868 -0.103 0.000 0.865 78 T HN 0.401 nan 8.240 nan 0.000 0.435 79 E N -0.711 119.356 120.200 -0.221 0.000 2.160 79 E HA -0.153 4.196 4.350 -0.000 0.000 0.195 79 E C 1.784 178.391 176.600 0.011 0.000 0.991 79 E CA 1.026 57.322 56.400 -0.174 0.000 0.810 79 E CB 0.036 29.544 29.700 -0.320 0.000 0.742 79 E HN 0.581 nan 8.360 nan 0.000 0.466 80 W N -0.602 120.713 121.300 0.025 0.000 2.539 80 W HA 0.057 4.717 4.660 -0.000 0.000 0.281 80 W C 1.955 178.519 176.519 0.075 0.000 1.220 80 W CA 0.143 57.582 57.345 0.156 0.000 1.332 80 W CB -0.463 29.081 29.460 0.141 0.000 1.095 80 W HN -0.002 nan 8.180 nan 0.000 0.571 81 V N 0.164 120.164 119.914 0.144 0.000 2.690 81 V HA 0.001 4.121 4.120 -0.000 0.000 0.240 81 V C 1.041 177.033 176.094 -0.170 0.000 1.078 81 V CA 1.625 63.862 62.300 -0.106 0.000 1.102 81 V CB -0.480 31.167 31.823 -0.293 0.000 0.800 81 V HN 0.098 nan 8.190 nan 0.000 0.479 82 S N -0.153 115.448 115.700 -0.166 0.000 2.300 82 S HA 0.325 4.795 4.470 -0.000 0.000 0.172 82 S C -1.585 172.938 174.600 -0.128 0.000 1.484 82 S CA -0.835 57.216 58.200 -0.249 0.000 1.265 82 S CB 1.026 63.978 63.200 -0.413 0.000 1.313 82 S HN 0.317 nan 8.310 nan 0.000 0.387 83 P HA -0.150 nan 4.420 nan 0.000 0.217 83 P C 1.198 178.475 177.300 -0.039 0.000 1.151 83 P CA 1.173 64.249 63.100 -0.041 0.000 0.828 83 P CB 0.155 31.853 31.700 -0.002 0.000 0.788 84 Q N -0.187 119.582 119.800 -0.050 0.000 2.187 84 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 84 Q C 1.936 177.915 176.000 -0.035 0.000 0.957 84 Q CA 1.209 56.990 55.803 -0.037 0.000 0.857 84 Q CB -0.183 28.532 28.738 -0.038 0.000 0.929 84 Q HN 0.330 nan 8.270 nan 0.000 0.453 85 E N -0.004 120.155 120.200 -0.069 0.000 2.122 85 E HA 0.100 4.450 4.350 -0.000 0.000 0.190 85 E C 0.831 177.449 176.600 0.029 0.000 0.977 85 E CA 0.754 57.145 56.400 -0.014 0.000 0.820 85 E CB -0.026 29.637 29.700 -0.061 0.000 0.770 85 E HN 0.388 nan 8.360 nan 0.000 0.462 86 G N -0.462 108.340 108.800 0.003 0.000 2.760 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 86 G C 1.063 176.002 174.900 0.065 0.000 1.359 86 G CA -0.566 44.547 45.100 0.021 0.000 0.861 86 G HN 0.238 nan 8.290 nan 0.000 0.541 87 C N -0.173 119.168 119.300 0.067 0.000 2.391 87 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 87 C C 3.369 178.462 174.990 0.172 0.000 1.217 87 C CA 2.786 61.882 59.018 0.130 0.000 1.766 87 C CB -1.892 25.916 27.740 0.112 0.000 2.046 87 C HN 1.358 nan 8.230 nan 0.000 0.475 88 T N -1.784 112.845 114.554 0.126 0.000 2.946 88 T HA -0.259 4.091 4.350 -0.000 0.000 0.271 88 T C 1.438 176.182 174.700 0.074 0.000 1.104 88 T CA 1.503 63.667 62.100 0.106 0.000 1.114 88 T CB -0.697 68.215 68.868 0.073 0.000 0.867 88 T HN 0.616 nan 8.240 nan 0.000 0.513 89 Y N 1.110 121.389 120.300 -0.034 0.000 2.256 89 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 89 Y C 2.147 177.959 175.900 -0.147 0.000 1.155 89 Y CA 0.502 58.549 58.100 -0.088 0.000 1.203 89 Y CB -0.384 38.018 38.460 -0.097 0.000 0.980 89 Y HN 0.378 nan 8.280 nan 0.000 0.530 90 C N -1.008 118.193 119.300 -0.166 0.000 3.403 90 C HA 0.301 4.761 4.460 -0.000 0.000 0.317 90 C C 0.226 175.040 174.990 -0.293 0.000 1.346 90 C CA -0.482 58.351 59.018 -0.308 0.000 1.743 90 C CB -0.772 26.767 27.740 -0.334 0.000 2.308 90 C HN 0.301 nan 8.230 nan 0.000 0.675 91 H N 0.816 119.907 119.070 0.035 0.000 2.710 91 H HA 0.407 4.963 4.556 -0.000 0.000 0.361 91 H C -1.317 174.002 175.328 -0.015 0.000 1.175 91 H CA -0.120 55.951 56.048 0.038 0.000 1.206 91 H CB 1.295 31.091 29.762 0.056 0.000 1.750 91 H HN 0.122 nan 8.280 nan 0.000 0.553 92 D N 0.393 120.873 120.400 0.134 0.000 2.274 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 92 D C 0.715 177.042 176.300 0.045 0.000 1.104 92 D CA -0.203 53.825 54.000 0.047 0.000 0.840 92 D CB 0.855 41.660 40.800 0.008 0.000 1.100 92 D HN 0.466 nan 8.370 nan 0.000 0.477 93 E N 2.432 122.652 120.200 0.034 0.000 2.164 93 E HA -0.298 4.052 4.350 -0.000 0.000 0.206 93 E C 0.651 177.254 176.600 0.004 0.000 1.032 93 E CA 1.452 57.865 56.400 0.021 0.000 0.832 93 E CB -0.068 29.642 29.700 0.016 0.000 0.742 93 E HN 0.522 nan 8.360 nan 0.000 0.460 94 N N -0.080 118.622 118.700 0.002 0.000 2.280 94 N HA 0.022 4.761 4.740 -0.000 0.000 0.192 94 N C -0.600 174.904 175.510 -0.010 0.000 1.109 94 N CA 0.096 53.143 53.050 -0.005 0.000 0.855 94 N CB 0.593 39.078 38.487 -0.003 0.000 0.974 94 N HN -0.035 nan 8.380 nan 0.000 0.482 95 N N 0.161 118.854 118.700 -0.012 0.000 2.793 95 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 95 N C -0.173 175.326 175.510 -0.018 0.000 1.308 95 N CA -0.145 52.893 53.050 -0.020 0.000 0.781 95 N CB 0.476 38.950 38.487 -0.023 0.000 1.439 95 N HN -0.116 nan 8.380 nan 0.000 0.562 96 L N 0.694 121.880 121.223 -0.062 0.000 2.456 96 L HA 0.109 4.449 4.340 -0.000 0.000 0.224 96 L C 1.616 178.495 176.870 0.015 0.000 1.148 96 L CA 1.075 55.831 54.840 -0.140 0.000 0.825 96 L CB -0.136 41.727 42.059 -0.327 0.000 0.937 96 L HN 0.523 nan 8.230 nan 0.000 0.450 97 A N -1.132 121.685 122.820 -0.005 0.000 2.308 97 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 97 A C 1.145 178.653 177.584 -0.127 0.000 1.216 97 A CA -0.035 52.006 52.037 0.006 0.000 0.864 97 A CB 0.053 19.065 19.000 0.021 0.000 0.902 97 A HN 0.232 nan 8.150 nan 0.000 0.499 98 S N -0.244 115.362 115.700 -0.158 0.000 2.592 98 S HA 0.266 4.736 4.470 -0.000 0.000 0.271 98 S C 0.480 174.741 174.600 -0.565 0.000 1.326 98 S CA -0.201 57.857 58.200 -0.238 0.000 1.024 98 S CB 0.682 63.807 63.200 -0.126 0.000 0.921 98 S HN 0.466 nan 8.310 nan 0.000 0.527 99 E N 1.871 121.793 120.200 -0.464 0.000 2.660 99 E HA 0.249 4.599 4.350 -0.000 0.000 0.216 99 E C 1.501 177.980 176.600 -0.201 0.000 0.986 99 E CA 0.037 56.120 56.400 -0.528 0.000 1.037 99 E CB 0.292 29.805 29.700 -0.312 0.000 1.041 99 E HN 0.707 nan 8.360 nan 0.000 0.480 100 A N 1.829 124.556 122.820 -0.155 0.000 1.903 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 100 A C 1.187 178.745 177.584 -0.044 0.000 1.191 100 A CA 1.284 53.277 52.037 -0.073 0.000 0.638 100 A CB -0.233 18.730 19.000 -0.062 0.000 0.823 100 A HN 0.058 nan 8.150 nan 0.000 0.451 101 K N -0.052 120.300 120.400 -0.081 0.000 2.322 101 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 101 K C 0.754 177.304 176.600 -0.084 0.000 1.042 101 K CA 0.204 56.422 56.287 -0.116 0.000 0.958 101 K CB 0.521 32.886 32.500 -0.226 0.000 0.984 101 K HN 0.575 nan 8.250 nan 0.000 0.473 102 Y N 2.232 122.494 120.300 -0.063 0.000 2.274 102 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 102 Y C -1.200 174.688 175.900 -0.020 0.000 1.145 102 Y CA 0.437 58.523 58.100 -0.024 0.000 1.203 102 Y CB -1.494 36.954 38.460 -0.021 0.000 0.984 102 Y HN 0.518 nan 8.280 nan 0.000 0.533 103 P HA -0.191 nan 4.420 nan 0.000 0.219 103 P C 1.174 178.377 177.300 -0.163 0.000 1.146 103 P CA 1.690 64.510 63.100 -0.467 0.000 0.808 103 P CB -0.300 30.914 31.700 -0.809 0.000 0.779 104 Y N 0.319 120.469 120.300 -0.250 0.000 2.089 104 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 104 Y C 2.132 177.997 175.900 -0.058 0.000 1.139 104 Y CA 1.488 59.481 58.100 -0.178 0.000 1.123 104 Y CB -1.019 37.339 38.460 -0.171 0.000 0.980 104 Y HN -0.293 nan 8.280 nan 0.000 0.493 105 V N -0.589 119.486 119.914 0.269 0.000 2.231 105 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 105 V C 2.374 178.533 176.094 0.109 0.000 1.054 105 V CA 2.099 64.524 62.300 0.208 0.000 1.015 105 V CB -1.272 30.664 31.823 0.189 0.000 0.638 105 V HN 0.380 nan 8.190 nan 0.000 0.444 106 V N 0.380 120.367 119.914 0.122 0.000 2.380 106 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 106 V C 2.695 178.828 176.094 0.065 0.000 1.063 106 V CA 2.101 64.473 62.300 0.120 0.000 1.055 106 V CB -1.297 30.634 31.823 0.181 0.000 0.657 106 V HN 0.592 nan 8.190 nan 0.000 0.455 107 A N -0.018 122.796 122.820 -0.010 0.000 1.972 107 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 107 A C 2.357 179.904 177.584 -0.062 0.000 1.169 107 A CA 2.017 54.017 52.037 -0.063 0.000 0.635 107 A CB -0.501 18.400 19.000 -0.165 0.000 0.810 107 A HN 0.535 nan 8.150 nan 0.000 0.446 108 R N -0.795 119.660 120.500 -0.074 0.000 2.062 108 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 108 R C 2.301 178.635 176.300 0.057 0.000 1.128 108 R CA 1.562 57.645 56.100 -0.029 0.000 0.960 108 R CB -0.250 30.044 30.300 -0.009 0.000 0.855 108 R HN 0.320 nan 8.270 nan 0.000 0.432 109 R N 0.344 120.898 120.500 0.089 0.000 2.096 109 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 109 R C 1.986 178.385 176.300 0.166 0.000 1.127 109 R CA 1.830 58.020 56.100 0.149 0.000 0.968 109 R CB -0.313 30.081 30.300 0.156 0.000 0.861 109 R HN 0.296 nan 8.270 nan 0.000 0.440 110 M N -0.319 119.348 119.600 0.113 0.000 2.229 110 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 110 M C 2.137 178.474 176.300 0.062 0.000 1.063 110 M CA 1.225 56.579 55.300 0.090 0.000 1.114 110 M CB -0.475 32.181 32.600 0.092 0.000 1.387 110 M HN 0.194 nan 8.290 nan 0.000 0.420 111 L N -0.079 121.179 121.223 0.058 0.000 2.056 111 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 111 L C 2.372 179.287 176.870 0.076 0.000 1.078 111 L CA 1.336 56.209 54.840 0.056 0.000 0.749 111 L CB -0.354 41.730 42.059 0.042 0.000 0.901 111 L HN 0.347 nan 8.230 nan 0.000 0.433 112 E N -0.441 119.825 120.200 0.111 0.000 2.047 112 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 112 E C 2.172 178.848 176.600 0.127 0.000 0.987 112 E CA 1.376 57.870 56.400 0.156 0.000 0.799 112 E CB -0.156 29.679 29.700 0.224 0.000 0.752 112 E HN 0.399 nan 8.360 nan 0.000 0.449 113 M N 0.779 120.415 119.600 0.060 0.000 2.082 113 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 113 M C 2.061 178.224 176.300 -0.229 0.000 1.069 113 M CA 1.653 56.726 55.300 -0.378 0.000 1.102 113 M CB -0.193 32.178 32.600 -0.382 0.000 1.336 113 M HN 0.070 nan 8.290 nan 0.000 0.404 114 T N 0.236 114.744 114.554 -0.077 0.000 2.708 114 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 114 T C 1.715 176.420 174.700 0.009 0.000 1.037 114 T CA 1.559 63.638 62.100 -0.035 0.000 1.146 114 T CB -0.312 68.555 68.868 -0.001 0.000 0.865 114 T HN 0.462 nan 8.240 nan 0.000 0.435 115 R N 0.940 121.463 120.500 0.039 0.000 2.091 115 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 115 R C 2.793 179.136 176.300 0.072 0.000 1.136 115 R CA 1.358 57.498 56.100 0.066 0.000 0.959 115 R CB -0.548 29.801 30.300 0.083 0.000 0.856 115 R HN 0.381 nan 8.270 nan 0.000 0.437 116 A N 1.408 124.271 122.820 0.072 0.000 1.851 116 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 116 A C 2.167 179.850 177.584 0.165 0.000 1.195 116 A CA 1.551 53.659 52.037 0.117 0.000 0.622 116 A CB -0.705 18.375 19.000 0.135 0.000 0.831 116 A HN 0.213 nan 8.150 nan 0.000 0.444 117 I N 0.327 120.982 120.570 0.143 0.000 2.145 117 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 117 I C 1.880 178.120 176.117 0.205 0.000 1.075 117 I CA 1.718 63.155 61.300 0.229 0.000 1.332 117 I CB -0.567 37.464 38.000 0.052 0.000 1.033 117 I HN 0.381 nan 8.210 nan 0.000 0.410 118 N N -0.145 118.623 118.700 0.112 0.000 2.459 118 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 118 N C 1.620 177.171 175.510 0.068 0.000 1.046 118 N CA 1.337 54.439 53.050 0.087 0.000 0.904 118 N CB -0.047 38.480 38.487 0.067 0.000 0.964 118 N HN 0.439 nan 8.380 nan 0.000 0.444 119 T N 0.505 115.096 114.554 0.062 0.000 3.044 119 T HA 0.109 4.459 4.350 -0.000 0.000 0.237 119 T C 1.340 176.010 174.700 -0.051 0.000 1.001 119 T CA 0.254 62.364 62.100 0.015 0.000 1.160 119 T CB 0.096 68.978 68.868 0.024 0.000 0.889 119 T HN 0.157 nan 8.240 nan 0.000 0.442 120 N N -0.059 118.586 118.700 -0.091 0.000 2.412 120 N HA 0.060 4.800 4.740 -0.000 0.000 0.184 120 N C -0.104 174.996 175.510 -0.683 0.000 1.101 120 N CA 0.353 53.184 53.050 -0.366 0.000 0.881 120 N CB 0.108 38.344 38.487 -0.417 0.000 0.969 120 N HN 0.524 nan 8.380 nan 0.000 0.459 121 W N 0.615 121.920 121.300 0.009 0.000 2.128 121 W HA 0.182 4.842 4.660 -0.000 0.000 0.356 121 W C 1.331 177.845 176.519 -0.007 0.000 0.891 121 W CA -0.468 56.888 57.345 0.018 0.000 2.408 121 W CB -0.215 29.287 29.460 0.071 0.000 1.234 121 W HN -0.048 nan 8.180 nan 0.000 0.597 122 T N -2.073 112.505 114.554 0.040 0.000 2.849 122 T HA -0.312 4.038 4.350 -0.000 0.000 0.270 122 T C 1.805 176.475 174.700 -0.050 0.000 1.066 122 T CA 1.574 63.676 62.100 0.005 0.000 1.130 122 T CB -0.056 68.783 68.868 -0.048 0.000 0.864 122 T HN 0.283 nan 8.240 nan 0.000 0.481 123 Q N 0.345 120.033 119.800 -0.187 0.000 2.439 123 Q HA -0.138 4.201 4.340 -0.000 0.000 0.211 123 Q C 1.665 177.604 176.000 -0.103 0.000 0.978 123 Q CA 1.715 57.291 55.803 -0.378 0.000 0.897 123 Q CB -0.477 27.567 28.738 -1.156 0.000 0.956 123 Q HN 0.780 nan 8.270 nan 0.000 0.483 124 H N 0.878 119.984 119.070 0.061 0.000 2.317 124 H HA 0.076 4.632 4.556 -0.000 0.000 0.291 124 H C 1.803 177.213 175.328 0.137 0.000 0.999 124 H CA 1.422 57.584 56.048 0.190 0.000 1.336 124 H CB 0.273 30.206 29.762 0.285 0.000 1.485 124 H HN 0.058 nan 8.280 nan 0.000 0.597 125 V N -0.743 119.270 119.914 0.165 0.000 3.380 125 V HA 0.339 4.459 4.120 -0.000 0.000 0.268 125 V C 1.444 177.552 176.094 0.023 0.000 1.168 125 V CA 0.606 62.951 62.300 0.074 0.000 1.156 125 V CB -1.354 30.549 31.823 0.132 0.000 0.785 125 V HN 0.739 nan 8.190 nan 0.000 0.487 126 A N 0.655 123.484 122.820 0.015 0.000 5.684 126 A HA -0.417 3.902 4.320 -0.000 0.000 0.306 126 A C 1.307 178.897 177.584 0.010 0.000 1.885 126 A CA 2.049 54.084 52.037 -0.003 0.000 0.721 126 A CB -1.708 17.284 19.000 -0.014 0.000 1.295 126 A HN 0.579 nan 8.150 nan 0.000 0.386 127 Q N -1.018 118.787 119.800 0.008 0.000 2.444 127 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 127 Q C 1.785 177.800 176.000 0.024 0.000 0.948 127 Q CA 0.957 56.769 55.803 0.015 0.000 0.946 127 Q CB -0.032 28.712 28.738 0.011 0.000 1.027 127 Q HN 0.808 nan 8.270 nan 0.000 0.513 128 T N -0.391 114.177 114.554 0.024 0.000 2.852 128 T HA 0.080 4.430 4.350 -0.000 0.000 0.256 128 T C 0.907 175.632 174.700 0.041 0.000 1.038 128 T CA 0.821 62.941 62.100 0.033 0.000 1.141 128 T CB -0.184 68.699 68.868 0.025 0.000 0.869 128 T HN 0.611 nan 8.240 nan 0.000 0.439 129 G N 1.021 109.844 108.800 0.038 0.000 2.749 129 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.242 129 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.242 129 G C -0.261 174.654 174.900 0.025 0.000 1.364 129 G CA -0.247 44.879 45.100 0.043 0.000 0.888 129 G HN 1.355 nan 8.290 nan 0.000 0.566 130 V N -3.538 116.380 119.914 0.006 0.000 3.114 130 V HA 1.022 5.142 4.120 -0.000 0.000 0.308 130 V C 0.188 176.225 176.094 -0.095 0.000 1.168 130 V CA 0.628 62.900 62.300 -0.046 0.000 1.015 130 V CB 1.757 33.539 31.823 -0.068 0.000 1.050 130 V HN 2.465 nan 8.190 nan 0.000 0.433 131 T N -1.861 112.564 114.554 -0.215 0.000 2.864 131 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 131 T C 0.970 175.434 174.700 -0.394 0.000 1.082 131 T CA 0.134 61.976 62.100 -0.430 0.000 1.009 131 T CB 1.024 69.288 68.868 -1.006 0.000 1.234 131 T HN 1.010 nan 8.240 nan 0.000 0.526 132 C N -0.345 118.749 119.300 -0.345 0.000 2.403 132 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 132 C C 2.204 177.162 174.990 -0.052 0.000 1.269 132 C CA 0.737 59.748 59.018 -0.011 0.000 1.774 132 C CB -1.941 25.943 27.740 0.240 0.000 1.993 132 C HN 0.852 nan 8.230 nan 0.000 0.496 133 Y N 2.359 122.328 120.300 -0.552 0.000 2.128 133 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 133 Y C 2.612 178.260 175.900 -0.421 0.000 1.154 133 Y CA 2.156 59.966 58.100 -0.484 0.000 1.149 133 Y CB -0.953 36.976 38.460 -0.886 0.000 0.976 133 Y HN 0.322 nan 8.280 nan 0.000 0.505 134 T N -0.783 113.510 114.554 -0.436 0.000 2.684 134 T HA -0.343 4.007 4.350 -0.000 0.000 0.267 134 T C 1.974 176.455 174.700 -0.365 0.000 1.032 134 T CA 1.781 63.652 62.100 -0.383 0.000 1.155 134 T CB -1.051 67.665 68.868 -0.254 0.000 0.857 134 T HN 0.497 nan 8.240 nan 0.000 0.457 135 C N -0.292 118.809 119.300 -0.331 0.000 2.543 135 C HA 0.133 4.592 4.460 -0.000 0.000 0.289 135 C C 2.603 177.342 174.990 -0.418 0.000 1.368 135 C CA -0.296 58.511 59.018 -0.351 0.000 1.778 135 C CB -0.896 26.609 27.740 -0.390 0.000 2.155 135 C HN 0.607 nan 8.230 nan 0.000 0.529 136 H N 1.036 119.959 119.070 -0.244 0.000 2.457 136 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 136 H C 0.668 175.808 175.328 -0.314 0.000 1.064 136 H CA 0.782 56.704 56.048 -0.209 0.000 1.330 136 H CB -0.135 29.563 29.762 -0.106 0.000 1.395 136 H HN 0.319 nan 8.280 nan 0.000 0.541 137 R N -0.234 119.929 120.500 -0.563 0.000 3.358 137 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 137 R C 1.111 177.248 176.300 -0.273 0.000 0.981 137 R CA 0.806 56.377 56.100 -0.882 0.000 0.662 137 R CB -2.686 27.311 30.300 -0.505 0.000 1.037 137 R HN 0.777 nan 8.270 nan 0.000 0.460 138 G N -1.670 107.136 108.800 0.010 0.000 2.141 138 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.242 138 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.242 138 G C 0.104 175.029 174.900 0.041 0.000 0.982 138 G CA 0.742 45.937 45.100 0.159 0.000 0.662 138 G HN 1.017 nan 8.290 nan 0.000 0.527 139 T N -3.832 110.729 114.554 0.012 0.000 2.933 139 T HA 0.679 5.029 4.350 -0.000 0.000 0.305 139 T C -1.559 173.139 174.700 -0.002 0.000 1.092 139 T CA -0.923 61.154 62.100 -0.039 0.000 1.008 139 T CB 3.076 71.919 68.868 -0.041 0.000 1.102 139 T HN -0.141 nan 8.240 nan 0.000 0.469 140 P HA -0.083 nan 4.420 nan 0.000 0.218 140 P C 0.402 177.816 177.300 0.190 0.000 1.154 140 P CA 0.643 63.687 63.100 -0.094 0.000 0.872 140 P CB 0.055 31.615 31.700 -0.234 0.000 0.790 141 L N -0.304 120.991 121.223 0.120 0.000 2.257 141 L HA 0.438 4.778 4.340 -0.000 0.000 0.290 141 L C -2.607 174.270 176.870 0.012 0.000 1.044 141 L CA -2.742 52.155 54.840 0.094 0.000 0.810 141 L CB 0.553 42.642 42.059 0.051 0.000 1.193 141 L HN -0.223 nan 8.230 nan 0.000 0.425 142 P HA 0.103 nan 4.420 nan 0.000 0.264 142 P C -2.033 175.141 177.300 -0.211 0.000 1.193 142 P CA -0.919 62.046 63.100 -0.224 0.000 0.763 142 P CB 0.174 31.647 31.700 -0.377 0.000 0.810 143 P HA -0.187 nan 4.420 nan 0.000 0.217 143 P C -0.341 176.560 177.300 -0.665 0.000 1.148 143 P CA 1.789 64.609 63.100 -0.467 0.000 0.828 143 P CB -0.038 31.333 31.700 -0.548 0.000 0.783 144 Y N 0.305 120.521 120.300 -0.140 0.000 2.388 144 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 144 Y C 0.709 176.493 175.900 -0.193 0.000 0.963 144 Y CA -0.974 57.043 58.100 -0.139 0.000 1.240 144 Y CB 1.472 39.866 38.460 -0.111 0.000 1.118 144 Y HN -0.186 nan 8.280 nan 0.000 0.484 145 V N 0.384 120.222 119.914 -0.126 0.000 3.182 145 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 145 V C -0.996 174.847 176.094 -0.418 0.000 1.240 145 V CA -1.205 60.926 62.300 -0.281 0.000 1.063 145 V CB 2.802 34.419 31.823 -0.344 0.000 1.076 145 V HN 0.517 nan 8.190 nan 0.000 0.446 146 R N 0.011 120.133 120.500 -0.631 0.000 2.725 146 R HA 0.647 4.987 4.340 -0.000 0.000 0.277 146 R C -1.922 173.966 176.300 -0.686 0.000 0.987 146 R CA -0.397 55.228 56.100 -0.791 0.000 0.901 146 R CB 2.165 31.561 30.300 -1.505 0.000 1.207 146 R HN 0.897 nan 8.270 nan 0.000 0.463 147 Y N 0.490 120.648 120.300 -0.236 0.000 2.654 147 Y HA 0.356 4.906 4.550 -0.000 0.000 0.327 147 Y C 1.739 177.672 175.900 0.056 0.000 1.122 147 Y CA -0.781 57.285 58.100 -0.056 0.000 1.227 147 Y CB 0.963 39.386 38.460 -0.062 0.000 1.370 147 Y HN 0.384 nan 8.280 nan 0.000 0.528 148 L N 0.612 122.005 121.223 0.283 0.000 2.633 148 L HA 0.010 4.350 4.340 -0.000 0.000 0.235 148 L C -0.367 176.591 176.870 0.147 0.000 1.163 148 L CA 1.121 56.087 54.840 0.211 0.000 0.859 148 L CB -0.607 41.528 42.059 0.127 0.000 0.973 148 L HN 0.585 nan 8.230 nan 0.000 0.451 149 E N -0.878 119.399 120.200 0.128 0.000 2.343 149 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 149 E C -2.527 174.079 176.600 0.010 0.000 0.895 149 E CA -2.370 54.079 56.400 0.082 0.000 0.767 149 E CB 1.588 31.327 29.700 0.065 0.000 1.248 149 E HN -0.196 nan 8.360 nan 0.000 0.440 150 P HA 0.046 nan 4.420 nan 0.000 0.271 150 P C -0.915 176.322 177.300 -0.106 0.000 1.216 150 P CA -0.002 62.986 63.100 -0.186 0.000 0.776 150 P CB 0.642 32.208 31.700 -0.224 0.000 0.881 151 T N 0.289 114.777 114.554 -0.110 0.000 2.909 151 T HA 0.707 5.057 4.350 -0.000 0.000 0.299 151 T C -1.060 173.612 174.700 -0.046 0.000 1.073 151 T CA -0.760 61.313 62.100 -0.045 0.000 0.999 151 T CB 0.818 69.709 68.868 0.039 0.000 1.098 151 T HN -0.013 nan 8.240 nan 0.000 0.477 152 L N 2.231 123.431 121.223 -0.039 0.000 2.381 152 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 152 L C -2.498 174.359 176.870 -0.022 0.000 0.997 152 L CA -2.305 52.517 54.840 -0.031 0.000 0.818 152 L CB 1.810 43.838 42.059 -0.051 0.000 1.310 152 L HN 0.535 nan 8.230 nan 0.000 0.416 153 P HA 0.307 nan 4.420 nan 0.000 0.276 153 P C 1.030 178.341 177.300 0.018 0.000 1.252 153 P CA -0.468 62.634 63.100 0.003 0.000 0.802 153 P CB 0.772 32.474 31.700 0.003 0.000 1.035 154 L N -0.713 120.559 121.223 0.081 0.000 2.083 154 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 154 L C 1.213 178.138 176.870 0.092 0.000 1.083 154 L CA 1.290 56.235 54.840 0.175 0.000 0.752 154 L CB -0.610 41.627 42.059 0.296 0.000 0.899 154 L HN 0.467 nan 8.230 nan 0.000 0.433 155 N N 1.432 120.107 118.700 -0.041 0.000 2.408 155 N HA -0.027 4.713 4.740 -0.000 0.000 0.257 155 N C 0.375 175.729 175.510 -0.259 0.000 1.064 155 N CA -0.127 52.639 53.050 -0.473 0.000 0.952 155 N CB 0.827 39.125 38.487 -0.315 0.000 1.093 155 N HN 0.182 nan 8.380 nan 0.000 0.490 156 N N 3.131 121.666 118.700 -0.276 0.000 2.515 156 N HA -0.028 4.711 4.740 -0.000 0.000 0.191 156 N C 0.777 176.216 175.510 -0.117 0.000 1.182 156 N CA 0.556 53.522 53.050 -0.140 0.000 0.879 156 N CB 0.016 38.442 38.487 -0.101 0.000 0.984 156 N HN 0.462 nan 8.380 nan 0.000 0.453 157 R N -0.208 120.200 120.500 -0.153 0.000 2.275 157 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 157 R C -0.108 176.154 176.300 -0.064 0.000 0.989 157 R CA 0.354 56.393 56.100 -0.101 0.000 1.016 157 R CB 0.147 30.378 30.300 -0.114 0.000 0.918 157 R HN 0.494 nan 8.270 nan 0.000 0.473 158 E N 0.649 120.811 120.200 -0.064 0.000 2.250 158 E HA 0.114 4.464 4.350 -0.000 0.000 0.269 158 E C -0.437 176.149 176.600 -0.023 0.000 1.018 158 E CA -0.430 55.950 56.400 -0.033 0.000 0.873 158 E CB 1.449 31.135 29.700 -0.023 0.000 1.134 158 E HN -0.004 nan 8.360 nan 0.000 0.403 159 T N 0.115 114.662 114.554 -0.011 0.000 2.767 159 T HA 0.362 4.711 4.350 -0.000 0.000 0.288 159 T C -2.112 172.587 174.700 -0.001 0.000 0.963 159 T CA -1.821 60.276 62.100 -0.005 0.000 1.019 159 T CB 0.902 69.771 68.868 0.001 0.000 0.923 159 T HN 0.214 nan 8.240 nan 0.000 0.468 160 P HA 0.209 nan 4.420 nan 0.000 0.274 160 P C 0.451 177.757 177.300 0.010 0.000 1.231 160 P CA -0.347 62.751 63.100 -0.003 0.000 0.790 160 P CB 0.724 32.415 31.700 -0.014 0.000 0.951 161 T N -2.242 112.319 114.554 0.011 0.000 2.771 161 T HA 0.041 4.391 4.350 -0.000 0.000 0.290 161 T C 1.404 176.137 174.700 0.056 0.000 1.005 161 T CA -0.070 62.052 62.100 0.036 0.000 0.944 161 T CB 0.079 68.965 68.868 0.030 0.000 1.147 161 T HN 0.522 nan 8.240 nan 0.000 0.534 162 H N -0.150 118.914 119.070 -0.010 0.000 2.293 162 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 162 H C 2.188 177.508 175.328 -0.012 0.000 1.082 162 H CA 2.392 58.434 56.048 -0.011 0.000 1.308 162 H CB -0.180 29.576 29.762 -0.010 0.000 1.375 162 H HN 0.520 nan 8.280 nan 0.000 0.495 163 V N -0.438 119.405 119.914 -0.119 0.000 2.490 163 V HA -0.175 3.944 4.120 -0.000 0.000 0.250 163 V C 1.777 177.789 176.094 -0.136 0.000 1.061 163 V CA 2.007 64.209 62.300 -0.163 0.000 1.064 163 V CB -0.614 31.175 31.823 -0.056 0.000 0.670 163 V HN 0.373 nan 8.190 nan 0.000 0.461 164 E N 0.451 120.597 120.200 -0.090 0.000 2.268 164 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 164 E C 0.804 177.354 176.600 -0.083 0.000 0.995 164 E CA 0.181 56.537 56.400 -0.074 0.000 0.836 164 E CB -0.086 29.586 29.700 -0.046 0.000 0.763 164 E HN 0.623 nan 8.360 nan 0.000 0.491 165 R N 1.231 121.664 120.500 -0.111 0.000 2.537 165 R HA 0.007 4.347 4.340 -0.000 0.000 0.280 165 R C 1.246 177.483 176.300 -0.106 0.000 1.058 165 R CA -0.095 55.944 56.100 -0.102 0.000 1.057 165 R CB 1.129 31.365 30.300 -0.107 0.000 0.973 165 R HN 0.024 nan 8.270 nan 0.000 0.438 166 V N 3.015 122.880 119.914 -0.081 0.000 2.867 166 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 166 V C 1.243 177.295 176.094 -0.070 0.000 1.099 166 V CA 1.947 64.209 62.300 -0.063 0.000 1.122 166 V CB -0.229 31.551 31.823 -0.073 0.000 0.708 166 V HN 0.668 nan 8.190 nan 0.000 0.490 167 E N 0.509 120.656 120.200 -0.089 0.000 2.047 167 E HA -0.065 4.284 4.350 -0.000 0.000 0.191 167 E C 1.205 177.745 176.600 -0.100 0.000 0.987 167 E CA 1.233 57.584 56.400 -0.082 0.000 0.799 167 E CB -0.593 29.069 29.700 -0.064 0.000 0.752 167 E HN 0.613 nan 8.360 nan 0.000 0.449 168 T N 2.280 116.727 114.554 -0.178 0.000 2.754 168 T HA 0.075 4.425 4.350 -0.000 0.000 0.282 168 T C 0.876 175.519 174.700 -0.095 0.000 0.923 168 T CA -0.042 61.937 62.100 -0.203 0.000 1.164 168 T CB 0.378 69.011 68.868 -0.391 0.000 0.873 168 T HN 0.112 nan 8.240 nan 0.000 0.537 169 R N 2.003 122.469 120.500 -0.057 0.000 2.096 169 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 169 R C 2.625 178.925 176.300 0.000 0.000 1.127 169 R CA 1.478 57.560 56.100 -0.029 0.000 0.968 169 R CB -0.416 29.858 30.300 -0.044 0.000 0.861 169 R HN 0.689 nan 8.270 nan 0.000 0.440 170 S N 0.048 115.739 115.700 -0.014 0.000 2.584 170 S HA -0.039 4.431 4.470 -0.000 0.000 0.240 170 S C 1.589 176.188 174.600 -0.001 0.000 0.975 170 S CA 0.826 59.025 58.200 -0.001 0.000 0.949 170 S CB 0.093 63.291 63.200 -0.002 0.000 0.761 170 S HN 0.468 nan 8.310 nan 0.000 0.536 171 G N -0.724 108.071 108.800 -0.009 0.000 3.159 171 G HA2 0.157 4.117 3.960 -0.000 0.000 0.232 171 G HA3 0.157 4.117 3.960 -0.000 0.000 0.232 171 G C 0.653 175.546 174.900 -0.012 0.000 1.116 171 G CA -0.162 44.921 45.100 -0.028 0.000 0.767 171 G HN 0.445 nan 8.290 nan 0.000 0.547 172 Y N 1.491 121.743 120.300 -0.079 0.000 2.053 172 Y HA -0.235 4.314 4.550 -0.000 0.000 0.277 172 Y C 2.627 178.482 175.900 -0.075 0.000 1.159 172 Y CA 2.009 60.062 58.100 -0.077 0.000 1.125 172 Y CB -0.372 38.042 38.460 -0.075 0.000 0.969 172 Y HN 0.030 nan 8.280 nan 0.000 0.492 173 V N -0.783 119.079 119.914 -0.087 0.000 2.324 173 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 173 V C 2.325 178.285 176.094 -0.223 0.000 1.060 173 V CA 1.941 64.138 62.300 -0.171 0.000 1.042 173 V CB -0.807 30.992 31.823 -0.040 0.000 0.650 173 V HN 0.397 nan 8.190 nan 0.000 0.450 174 V N -0.701 119.108 119.914 -0.175 0.000 2.667 174 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 174 V C 2.501 178.456 176.094 -0.231 0.000 1.065 174 V CA 1.567 63.753 62.300 -0.190 0.000 1.083 174 V CB -0.711 31.029 31.823 -0.138 0.000 0.692 174 V HN 0.463 nan 8.190 nan 0.000 0.468 175 R N -0.567 119.788 120.500 -0.240 0.000 2.066 175 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 175 R C 2.251 178.404 176.300 -0.245 0.000 1.131 175 R CA 1.424 57.389 56.100 -0.224 0.000 0.955 175 R CB -0.523 29.650 30.300 -0.211 0.000 0.851 175 R HN 0.334 nan 8.270 nan 0.000 0.432 176 L N 0.904 121.903 121.223 -0.373 0.000 1.994 176 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 176 L C 2.307 179.084 176.870 -0.156 0.000 1.071 176 L CA 2.014 56.680 54.840 -0.290 0.000 0.745 176 L CB -0.935 40.843 42.059 -0.468 0.000 0.892 176 L HN 0.151 nan 8.230 nan 0.000 0.431 177 A N -0.629 122.065 122.820 -0.210 0.000 1.903 177 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 177 A C 2.282 179.711 177.584 -0.258 0.000 1.191 177 A CA 2.269 54.183 52.037 -0.205 0.000 0.638 177 A CB -0.647 18.209 19.000 -0.240 0.000 0.823 177 A HN 0.538 nan 8.150 nan 0.000 0.451 178 K N -2.330 117.875 120.400 -0.325 0.000 2.504 178 K HA -0.058 4.262 4.320 -0.000 0.000 0.195 178 K C 1.414 177.981 176.600 -0.055 0.000 1.036 178 K CA 0.932 57.023 56.287 -0.326 0.000 0.984 178 K CB -0.110 32.197 32.500 -0.320 0.000 0.788 178 K HN 0.661 nan 8.250 nan 0.000 0.488 179 Y N 1.194 121.405 120.300 -0.148 0.000 2.500 179 Y HA -0.025 4.525 4.550 -0.000 0.000 0.270 179 Y C 1.076 176.942 175.900 -0.058 0.000 1.134 179 Y CA 0.550 58.600 58.100 -0.083 0.000 1.293 179 Y CB 0.651 39.069 38.460 -0.068 0.000 1.063 179 Y HN -0.089 nan 8.280 nan 0.000 0.534 180 T N -2.317 112.192 114.554 -0.075 0.000 3.416 180 T HA 0.574 4.924 4.350 -0.000 0.000 0.245 180 T C 0.681 175.323 174.700 -0.097 0.000 1.081 180 T CA -0.179 61.844 62.100 -0.128 0.000 1.190 180 T CB -0.354 68.465 68.868 -0.082 0.000 1.068 180 T HN 0.474 nan 8.240 nan 0.000 0.580 181 A N 0.884 123.676 122.820 -0.047 0.000 2.799 181 A HA -0.233 4.087 4.320 -0.000 0.000 0.287 181 A C 0.823 178.539 177.584 0.221 0.000 1.484 181 A CA 1.100 53.176 52.037 0.066 0.000 0.813 181 A CB -2.813 16.170 19.000 -0.027 0.000 1.009 181 A HN 1.383 nan 8.150 nan 0.000 0.545 182 Y N -2.668 117.582 120.300 -0.084 0.000 4.729 182 Y HA -0.268 4.282 4.550 -0.000 0.000 0.239 182 Y C 1.083 176.937 175.900 -0.076 0.000 1.043 182 Y CA 1.523 59.581 58.100 -0.071 0.000 2.045 182 Y CB -2.433 35.989 38.460 -0.064 0.000 1.599 182 Y HN 1.590 nan 8.280 nan 0.000 0.655 183 S N -0.342 115.361 115.700 0.005 0.000 2.617 183 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 183 S C 1.102 175.676 174.600 -0.042 0.000 1.292 183 S CA -0.341 57.832 58.200 -0.046 0.000 1.010 183 S CB 2.047 65.143 63.200 -0.172 0.000 0.944 183 S HN 0.673 nan 8.310 nan 0.000 0.536 184 A N 1.921 124.731 122.820 -0.017 0.000 2.291 184 A HA 0.331 4.651 4.320 -0.000 0.000 0.220 184 A C 0.675 178.262 177.584 0.004 0.000 1.262 184 A CA -0.412 51.619 52.037 -0.010 0.000 0.867 184 A CB -0.873 18.134 19.000 0.012 0.000 0.888 184 A HN 0.823 nan 8.150 nan 0.000 0.487 185 L N 1.255 122.484 121.223 0.010 0.000 2.597 185 L HA -0.028 4.312 4.340 -0.000 0.000 0.271 185 L C 1.095 178.031 176.870 0.109 0.000 1.157 185 L CA -0.070 54.837 54.840 0.111 0.000 0.928 185 L CB -0.166 41.939 42.059 0.077 0.000 1.216 185 L HN 0.449 nan 8.230 nan 0.000 0.481 186 N N 3.427 122.149 118.700 0.037 0.000 2.715 186 N HA 0.010 4.750 4.740 -0.000 0.000 0.254 186 N C -1.261 173.904 175.510 -0.576 0.000 1.306 186 N CA -0.000 52.902 53.050 -0.246 0.000 0.956 186 N CB 0.036 38.298 38.487 -0.375 0.000 1.296 186 N HN 0.367 nan 8.380 nan 0.000 0.512 187 Y N -1.031 119.286 120.300 0.028 0.000 2.534 187 Y HA 0.204 4.754 4.550 -0.000 0.000 0.345 187 Y C -0.462 175.493 175.900 0.091 0.000 1.031 187 Y CA -1.497 56.642 58.100 0.065 0.000 1.022 187 Y CB 1.237 39.756 38.460 0.099 0.000 1.292 187 Y HN -0.045 nan 8.280 nan 0.000 0.459 188 D N 4.345 124.875 120.400 0.216 0.000 2.485 188 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 188 D C -1.767 174.681 176.300 0.246 0.000 1.112 188 D CA -2.673 51.452 54.000 0.208 0.000 0.911 188 D CB 1.214 42.092 40.800 0.131 0.000 1.019 188 D HN 0.165 nan 8.370 nan 0.000 0.516 189 P HA -0.207 nan 4.420 nan 0.000 0.217 189 P C 1.512 179.044 177.300 0.388 0.000 1.148 189 P CA 0.690 64.054 63.100 0.440 0.000 0.828 189 P CB 0.051 31.998 31.700 0.412 0.000 0.783 190 F N 2.412 122.553 119.950 0.319 0.000 2.051 190 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 190 F C 2.370 178.213 175.800 0.072 0.000 1.122 190 F CA 2.718 60.840 58.000 0.203 0.000 1.201 190 F CB -1.357 37.706 39.000 0.105 0.000 0.978 190 F HN -0.022 nan 8.300 nan 0.000 0.472 191 T N -1.094 113.320 114.554 -0.233 0.000 2.777 191 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 191 T C 2.099 176.602 174.700 -0.328 0.000 1.040 191 T CA 1.718 63.612 62.100 -0.344 0.000 1.141 191 T CB -0.746 68.067 68.868 -0.092 0.000 0.868 191 T HN 0.381 nan 8.240 nan 0.000 0.444 192 M N 0.130 119.551 119.600 -0.298 0.000 2.080 192 M HA 0.068 4.548 4.480 -0.000 0.000 0.260 192 M C 1.600 177.480 176.300 -0.700 0.000 1.068 192 M CA 1.908 56.871 55.300 -0.561 0.000 1.109 192 M CB -0.344 31.771 32.600 -0.809 0.000 1.342 192 M HN 0.298 nan 8.290 nan 0.000 0.405 193 F N -1.760 118.133 119.950 -0.096 0.000 2.752 193 F HA 0.228 4.755 4.527 -0.000 0.000 0.310 193 F C 1.623 177.325 175.800 -0.163 0.000 1.097 193 F CA 0.139 58.078 58.000 -0.102 0.000 1.238 193 F CB 0.058 39.028 39.000 -0.050 0.000 1.061 193 F HN -0.063 nan 8.300 nan 0.000 0.591 194 L N -0.929 120.217 121.223 -0.128 0.000 2.575 194 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 194 L C 2.409 179.041 176.870 -0.397 0.000 1.075 194 L CA 0.620 55.339 54.840 -0.202 0.000 0.867 194 L CB -0.402 41.654 42.059 -0.004 0.000 1.097 194 L HN 0.068 nan 8.230 nan 0.000 0.485 195 A N 1.351 123.756 122.820 -0.692 0.000 1.902 195 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 195 A C 0.924 178.380 177.584 -0.213 0.000 1.181 195 A CA 2.038 53.766 52.037 -0.515 0.000 0.623 195 A CB -0.476 18.219 19.000 -0.509 0.000 0.818 195 A HN 0.663 nan 8.150 nan 0.000 0.443 196 N N -2.232 116.360 118.700 -0.180 0.000 3.418 196 N HA 0.395 5.135 4.740 -0.000 0.000 0.316 196 N C -1.165 174.301 175.510 -0.074 0.000 1.601 196 N CA -0.050 52.942 53.050 -0.096 0.000 0.805 196 N CB 0.163 38.603 38.487 -0.077 0.000 1.873 196 N HN -0.005 nan 8.380 nan 0.000 0.615 197 D N -2.393 117.982 120.400 -0.041 0.000 2.593 197 D HA 0.140 4.779 4.640 -0.000 0.000 0.241 197 D C 0.595 176.891 176.300 -0.006 0.000 1.257 197 D CA -0.315 53.672 54.000 -0.020 0.000 0.828 197 D CB 0.310 41.105 40.800 -0.009 0.000 1.049 197 D HN 0.614 nan 8.370 nan 0.000 0.490 198 K N 0.403 120.789 120.400 -0.023 0.000 2.217 198 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 198 K C 0.430 177.030 176.600 -0.001 0.000 1.051 198 K CA 0.437 56.714 56.287 -0.017 0.000 0.952 198 K CB 0.350 32.827 32.500 -0.038 0.000 0.736 198 K HN 0.034 nan 8.250 nan 0.000 0.453 199 R N 0.718 121.224 120.500 0.009 0.000 2.668 199 R HA 0.151 4.490 4.340 -0.000 0.000 0.279 199 R C -0.801 175.607 176.300 0.181 0.000 0.976 199 R CA -0.777 55.364 56.100 0.068 0.000 0.978 199 R CB 1.550 31.830 30.300 -0.034 0.000 1.133 199 R HN -0.034 nan 8.270 nan 0.000 0.484 200 Q N 1.242 121.158 119.800 0.194 0.000 2.278 200 Q HA 0.160 4.499 4.340 -0.000 0.000 0.257 200 Q C 0.182 176.303 176.000 0.201 0.000 0.928 200 Q CA -0.089 55.815 55.803 0.168 0.000 0.932 200 Q CB 1.868 30.675 28.738 0.115 0.000 1.221 200 Q HN 0.493 nan 8.270 nan 0.000 0.434 201 V N 3.663 123.617 119.914 0.066 0.000 2.453 201 V HA -0.048 4.071 4.120 -0.000 0.000 0.247 201 V C 0.751 176.795 176.094 -0.084 0.000 1.048 201 V CA 1.250 63.441 62.300 -0.181 0.000 1.049 201 V CB -0.422 31.250 31.823 -0.252 0.000 0.672 201 V HN 0.663 nan 8.190 nan 0.000 0.457 202 R N 0.325 120.843 120.500 0.030 0.000 2.543 202 R HA 0.259 4.599 4.340 -0.000 0.000 0.277 202 R C 0.563 176.884 176.300 0.035 0.000 1.074 202 R CA 0.542 56.671 56.100 0.050 0.000 1.076 202 R CB 0.956 31.323 30.300 0.112 0.000 0.993 202 R HN 0.316 nan 8.270 nan 0.000 0.459 203 V N -1.460 118.461 119.914 0.012 0.000 3.380 203 V HA 0.144 4.264 4.120 -0.000 0.000 0.277 203 V C 0.294 176.388 176.094 0.000 0.000 1.590 203 V CA -0.388 61.915 62.300 0.005 0.000 1.019 203 V CB 0.640 32.450 31.823 -0.022 0.000 0.828 203 V HN 0.292 nan 8.190 nan 0.000 0.427 204 V N 3.088 123.005 119.914 0.005 0.000 2.498 204 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 204 V C -1.995 174.112 176.094 0.022 0.000 1.048 204 V CA -1.182 61.122 62.300 0.007 0.000 0.967 204 V CB 0.627 32.459 31.823 0.015 0.000 0.988 204 V HN 0.361 nan 8.190 nan 0.000 0.473 205 P HA 0.169 nan 4.420 nan 0.000 0.271 205 P C 0.202 177.515 177.300 0.022 0.000 1.216 205 P CA -0.228 62.882 63.100 0.017 0.000 0.771 205 P CB 0.450 32.155 31.700 0.008 0.000 0.864 206 Q N 0.424 120.239 119.800 0.027 0.000 2.365 206 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 206 Q C 0.521 176.532 176.000 0.018 0.000 0.929 206 Q CA 0.526 56.346 55.803 0.029 0.000 0.948 206 Q CB -0.044 28.716 28.738 0.036 0.000 1.043 206 Q HN 0.605 nan 8.270 nan 0.000 0.505 207 T N -5.016 109.545 114.554 0.012 0.000 2.908 207 T HA 0.672 5.022 4.350 -0.000 0.000 0.290 207 T C 0.963 175.664 174.700 0.003 0.000 1.034 207 T CA -0.215 61.889 62.100 0.007 0.000 1.010 207 T CB 1.964 70.835 68.868 0.006 0.000 1.068 207 T HN -0.063 nan 8.240 nan 0.000 0.481 208 A N 2.168 124.988 122.820 -0.000 0.000 1.898 208 A HA 0.299 4.619 4.320 -0.000 0.000 0.216 208 A C 1.019 178.602 177.584 -0.003 0.000 1.181 208 A CA 0.672 52.707 52.037 -0.003 0.000 0.620 208 A CB -0.691 18.306 19.000 -0.005 0.000 0.819 208 A HN 0.790 nan 8.150 nan 0.000 0.442 209 L N -0.560 120.662 121.223 -0.001 0.000 2.334 209 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 209 L C -2.616 174.255 176.870 0.001 0.000 1.020 209 L CA -2.363 52.477 54.840 -0.001 0.000 0.812 209 L CB 1.009 43.068 42.059 -0.001 0.000 1.264 209 L HN -0.041 nan 8.230 nan 0.000 0.439 210 P HA 0.101 nan 4.420 nan 0.000 0.271 210 P C -0.596 176.707 177.300 0.005 0.000 1.233 210 P CA -0.429 62.674 63.100 0.004 0.000 0.764 210 P CB 0.540 32.242 31.700 0.004 0.000 0.825 211 L N 5.914 127.140 121.223 0.006 0.000 2.462 211 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 211 L C -0.339 176.535 176.870 0.007 0.000 1.166 211 L CA -0.014 54.830 54.840 0.006 0.000 0.880 211 L CB 0.320 42.383 42.059 0.008 0.000 1.142 211 L HN 0.093 nan 8.230 nan 0.000 0.473 212 V N 6.447 126.364 119.914 0.006 0.000 2.529 212 V HA 0.431 4.551 4.120 -0.000 0.000 0.292 212 V C 1.252 177.351 176.094 0.007 0.000 1.028 212 V CA 1.020 63.324 62.300 0.006 0.000 1.074 212 V CB 0.180 32.006 31.823 0.005 0.000 0.958 212 V HN 1.106 nan 8.190 nan 0.000 0.481 213 G N 3.604 112.409 108.800 0.008 0.000 2.192 213 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.193 213 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.193 213 G C 0.310 175.216 174.900 0.011 0.000 0.999 213 G CA 0.447 45.553 45.100 0.009 0.000 0.659 213 G HN 1.705 nan 8.290 nan 0.000 0.503 214 V N -3.469 116.452 119.914 0.012 0.000 3.686 214 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 214 V C 0.940 177.042 176.094 0.014 0.000 1.607 214 V CA 1.165 63.473 62.300 0.014 0.000 1.172 214 V CB 0.427 32.259 31.823 0.015 0.000 0.972 214 V HN 0.410 nan 8.190 nan 0.000 0.442 215 S N 1.347 117.055 115.700 0.012 0.000 2.602 215 S HA 0.517 4.987 4.470 -0.000 0.000 0.240 215 S C 0.259 174.866 174.600 0.012 0.000 0.992 215 S CA -0.441 57.765 58.200 0.011 0.000 0.971 215 S CB 0.181 63.386 63.200 0.009 0.000 0.855 215 S HN 0.513 nan 8.310 nan 0.000 0.481 216 R N 0.505 121.013 120.500 0.013 0.000 2.698 216 R HA 0.579 4.919 4.340 -0.000 0.000 0.275 216 R C 0.823 177.132 176.300 0.015 0.000 1.001 216 R CA 0.047 56.155 56.100 0.013 0.000 0.896 216 R CB 1.008 31.314 30.300 0.011 0.000 1.218 216 R HN 0.283 nan 8.270 nan 0.000 0.462 217 G N 2.399 111.209 108.800 0.016 0.000 2.652 217 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.318 217 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.318 217 G C 0.430 175.342 174.900 0.019 0.000 1.295 217 G CA 0.805 45.915 45.100 0.017 0.000 0.999 217 G HN 0.623 nan 8.290 nan 0.000 0.548 218 K N 1.296 121.706 120.400 0.018 0.000 2.555 218 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 218 K C 2.204 178.815 176.600 0.019 0.000 1.032 218 K CA 1.139 57.437 56.287 0.019 0.000 1.004 218 K CB 0.001 32.511 32.500 0.016 0.000 0.804 218 K HN 0.651 nan 8.250 nan 0.000 0.496 219 E N 1.149 121.360 120.200 0.018 0.000 2.112 219 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 219 E C 0.513 177.125 176.600 0.020 0.000 0.979 219 E CA 0.398 56.809 56.400 0.018 0.000 0.814 219 E CB 0.107 29.816 29.700 0.015 0.000 0.762 219 E HN 0.314 nan 8.360 nan 0.000 0.460 220 R N 1.736 122.249 120.500 0.021 0.000 2.531 220 R HA 0.348 4.688 4.340 -0.000 0.000 0.273 220 R C -0.272 176.045 176.300 0.030 0.000 1.070 220 R CA -0.511 55.603 56.100 0.024 0.000 1.112 220 R CB 0.821 31.134 30.300 0.021 0.000 1.049 220 R HN -0.145 nan 8.270 nan 0.000 0.508 221 R N 1.691 122.210 120.500 0.032 0.000 2.594 221 R HA 0.206 4.546 4.340 -0.000 0.000 0.272 221 R C -1.769 174.559 176.300 0.046 0.000 1.074 221 R CA -1.319 54.805 56.100 0.041 0.000 1.105 221 R CB 0.241 30.567 30.300 0.043 0.000 1.008 221 R HN 0.583 nan 8.270 nan 0.000 0.472 222 P HA -0.032 nan 4.420 nan 0.000 0.274 222 P C 0.349 177.703 177.300 0.090 0.000 1.231 222 P CA -0.379 62.768 63.100 0.078 0.000 0.790 222 P CB 0.730 32.485 31.700 0.092 0.000 0.951 223 L N 2.976 124.264 121.223 0.108 0.000 2.127 223 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 223 L C 2.477 179.460 176.870 0.188 0.000 1.089 223 L CA 2.455 57.355 54.840 0.099 0.000 0.757 223 L CB -1.589 40.541 42.059 0.119 0.000 0.899 223 L HN 0.540 nan 8.230 nan 0.000 0.434 224 S N -1.482 114.400 115.700 0.304 0.000 2.413 224 S HA -0.276 4.194 4.470 -0.000 0.000 0.237 224 S C 1.716 176.335 174.600 0.031 0.000 1.044 224 S CA 1.538 59.932 58.200 0.322 0.000 1.024 224 S CB -0.874 62.515 63.200 0.316 0.000 0.829 224 S HN 0.526 nan 8.310 nan 0.000 0.475 225 D N 2.306 122.741 120.400 0.059 0.000 2.144 225 D HA 0.103 4.743 4.640 -0.000 0.000 0.199 225 D C 2.277 178.581 176.300 0.005 0.000 0.984 225 D CA 1.380 55.408 54.000 0.048 0.000 0.834 225 D CB -0.712 40.134 40.800 0.076 0.000 0.955 225 D HN 0.571 nan 8.370 nan 0.000 0.465 226 A N -0.229 122.562 122.820 -0.049 0.000 1.902 226 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 226 A C 1.980 179.488 177.584 -0.127 0.000 1.181 226 A CA 1.127 53.084 52.037 -0.134 0.000 0.623 226 A CB -1.015 17.851 19.000 -0.224 0.000 0.818 226 A HN 0.279 nan 8.150 nan 0.000 0.443 227 Y N -0.074 120.131 120.300 -0.159 0.000 2.114 227 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 227 Y C 2.999 178.728 175.900 -0.284 0.000 1.143 227 Y CA 1.114 59.100 58.100 -0.190 0.000 1.135 227 Y CB -0.645 37.579 38.460 -0.393 0.000 0.980 227 Y HN 0.318 nan 8.280 nan 0.000 0.499 228 A N -0.153 122.443 122.820 -0.372 0.000 1.892 228 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 228 A C 2.271 179.992 177.584 0.229 0.000 1.188 228 A CA 2.632 54.642 52.037 -0.045 0.000 0.631 228 A CB -1.424 17.644 19.000 0.113 0.000 0.822 228 A HN 0.460 nan 8.150 nan 0.000 0.447 229 T N -0.701 113.899 114.554 0.077 0.000 2.684 229 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 229 T C 1.643 176.319 174.700 -0.040 0.000 1.036 229 T CA 1.497 63.505 62.100 -0.153 0.000 1.148 229 T CB -0.411 68.352 68.868 -0.175 0.000 0.863 229 T HN 0.431 nan 8.240 nan 0.000 0.436 230 F N 2.628 122.473 119.950 -0.174 0.000 2.091 230 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 230 F C 2.502 178.245 175.800 -0.094 0.000 1.103 230 F CA 0.917 58.813 58.000 -0.174 0.000 1.228 230 F CB -1.343 37.575 39.000 -0.136 0.000 0.984 230 F HN 0.175 nan 8.300 nan 0.000 0.477 231 A N 0.665 123.503 122.820 0.029 0.000 1.859 231 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 231 A C 2.225 179.803 177.584 -0.010 0.000 1.198 231 A CA 1.939 53.953 52.037 -0.038 0.000 0.629 231 A CB -1.531 17.547 19.000 0.129 0.000 0.830 231 A HN 0.486 nan 8.150 nan 0.000 0.446 232 L N -0.946 120.311 121.223 0.057 0.000 2.081 232 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 232 L C 2.346 179.177 176.870 -0.065 0.000 1.080 232 L CA 2.196 57.042 54.840 0.010 0.000 0.754 232 L CB -0.391 41.587 42.059 -0.135 0.000 0.893 232 L HN 0.353 nan 8.230 nan 0.000 0.433 233 M N -1.652 117.912 119.600 -0.060 0.000 2.132 233 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 233 M C 2.227 178.503 176.300 -0.040 0.000 1.065 233 M CA 1.426 56.703 55.300 -0.039 0.000 1.122 233 M CB -0.852 31.731 32.600 -0.029 0.000 1.365 233 M HN 0.333 nan 8.290 nan 0.000 0.411 234 M N 0.411 119.966 119.600 -0.076 0.000 2.065 234 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 234 M C 2.470 178.683 176.300 -0.146 0.000 1.069 234 M CA 2.188 57.412 55.300 -0.125 0.000 1.110 234 M CB -1.566 30.889 32.600 -0.243 0.000 1.328 234 M HN 0.421 nan 8.290 nan 0.000 0.405 235 S N 0.238 115.819 115.700 -0.199 0.000 2.399 235 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 235 S C 1.972 176.428 174.600 -0.240 0.000 1.022 235 S CA 1.038 59.050 58.200 -0.313 0.000 0.983 235 S CB -0.922 61.952 63.200 -0.545 0.000 0.803 235 S HN 0.460 nan 8.310 nan 0.000 0.480 236 I N 1.838 122.314 120.570 -0.157 0.000 2.202 236 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 236 I C 2.720 178.764 176.117 -0.123 0.000 1.091 236 I CA 1.302 62.527 61.300 -0.125 0.000 1.368 236 I CB -0.571 37.386 38.000 -0.070 0.000 1.058 236 I HN 0.322 nan 8.210 nan 0.000 0.410 237 S N 0.280 115.927 115.700 -0.088 0.000 2.359 237 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 237 S C 1.655 176.184 174.600 -0.120 0.000 1.035 237 S CA 1.891 60.046 58.200 -0.076 0.000 1.018 237 S CB -0.396 62.786 63.200 -0.030 0.000 0.876 237 S HN 0.457 nan 8.310 nan 0.000 0.448 238 D N 0.984 121.306 120.400 -0.130 0.000 2.117 238 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 238 D C 2.027 178.227 176.300 -0.166 0.000 0.982 238 D CA 1.165 55.084 54.000 -0.136 0.000 0.828 238 D CB -0.199 40.521 40.800 -0.133 0.000 0.967 238 D HN 0.234 nan 8.370 nan 0.000 0.464 239 S N -0.558 115.025 115.700 -0.195 0.000 2.400 239 S HA -0.097 4.373 4.470 -0.000 0.000 0.232 239 S C 1.793 176.279 174.600 -0.190 0.000 1.025 239 S CA 0.694 58.771 58.200 -0.204 0.000 0.993 239 S CB -0.138 62.947 63.200 -0.193 0.000 0.808 239 S HN 0.345 nan 8.310 nan 0.000 0.478 240 L N 0.315 121.409 121.223 -0.215 0.000 2.607 240 L HA 0.293 4.633 4.340 -0.000 0.000 0.228 240 L C 1.287 178.015 176.870 -0.237 0.000 1.123 240 L CA 0.121 54.814 54.840 -0.245 0.000 0.890 240 L CB -0.575 41.287 42.059 -0.328 0.000 1.103 240 L HN 0.404 nan 8.230 nan 0.000 0.468 241 G N 1.361 110.046 108.800 -0.193 0.000 2.333 241 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 241 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 241 G C 0.044 174.824 174.900 -0.199 0.000 1.059 241 G CA 0.694 45.696 45.100 -0.163 0.000 1.050 241 G HN 0.342 nan 8.290 nan 0.000 0.508 242 T N -1.130 113.303 114.554 -0.201 0.000 2.731 242 T HA 0.645 4.995 4.350 -0.000 0.000 0.300 242 T C -0.075 174.575 174.700 -0.084 0.000 1.283 242 T CA 0.232 62.201 62.100 -0.218 0.000 1.005 242 T CB 1.114 69.674 68.868 -0.513 0.000 1.420 242 T HN 1.051 nan 8.240 nan 0.000 0.503 243 N N -0.631 118.067 118.700 -0.003 0.000 2.525 243 N HA 0.366 5.106 4.740 -0.000 0.000 0.288 243 N C 1.383 176.989 175.510 0.159 0.000 1.242 243 N CA -0.421 52.671 53.050 0.070 0.000 0.905 243 N CB 0.214 38.746 38.487 0.075 0.000 1.258 243 N HN 0.577 nan 8.380 nan 0.000 0.551 244 C N -0.994 118.409 119.300 0.172 0.000 2.385 244 C HA -0.194 4.266 4.460 -0.000 0.000 0.275 244 C C 2.589 177.754 174.990 0.292 0.000 1.207 244 C CA 1.661 60.832 59.018 0.255 0.000 1.760 244 C CB -1.896 26.001 27.740 0.262 0.000 2.051 244 C HN 0.955 nan 8.230 nan 0.000 0.467 245 T N -1.421 113.262 114.554 0.216 0.000 3.139 245 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 245 T C 1.253 176.053 174.700 0.168 0.000 1.164 245 T CA 0.935 63.133 62.100 0.164 0.000 1.075 245 T CB -0.727 68.207 68.868 0.110 0.000 0.904 245 T HN 0.509 nan 8.240 nan 0.000 0.540 246 F N 0.273 120.256 119.950 0.056 0.000 2.502 246 F HA 0.218 4.744 4.527 -0.000 0.000 0.298 246 F C 1.679 177.481 175.800 0.004 0.000 1.111 246 F CA -0.423 57.592 58.000 0.026 0.000 1.445 246 F CB -0.041 38.969 39.000 0.016 0.000 1.081 246 F HN 0.344 nan 8.300 nan 0.000 0.558 247 C N -1.870 117.420 119.300 -0.016 0.000 3.913 247 C HA 0.277 4.737 4.460 -0.000 0.000 0.535 247 C C 0.316 175.140 174.990 -0.277 0.000 1.470 247 C CA -0.392 58.498 59.018 -0.213 0.000 2.358 247 C CB -0.474 27.141 27.740 -0.207 0.000 3.527 247 C HN 0.152 nan 8.230 nan 0.000 0.611 248 H N 1.193 120.243 119.070 -0.034 0.000 2.710 248 H HA 0.336 4.892 4.556 -0.000 0.000 0.361 248 H C -0.912 174.359 175.328 -0.095 0.000 1.175 248 H CA -0.088 55.923 56.048 -0.062 0.000 1.206 248 H CB 1.243 31.073 29.762 0.113 0.000 1.750 248 H HN 0.118 nan 8.280 nan 0.000 0.553 249 N N 0.854 119.537 118.700 -0.028 0.000 2.558 249 N HA 0.132 4.872 4.740 -0.000 0.000 0.242 249 N C 0.588 175.902 175.510 -0.326 0.000 0.979 249 N CA -0.201 52.778 53.050 -0.118 0.000 0.931 249 N CB 1.202 39.626 38.487 -0.105 0.000 1.122 249 N HN 0.707 nan 8.380 nan 0.000 0.508 250 A N 3.343 125.902 122.820 -0.435 0.000 2.148 250 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 250 A C 1.872 178.977 177.584 -0.799 0.000 1.161 250 A CA 1.671 53.122 52.037 -0.977 0.000 0.662 250 A CB -0.565 18.135 19.000 -0.501 0.000 0.799 250 A HN 0.872 nan 8.150 nan 0.000 0.466 251 Q N -0.947 118.601 119.800 -0.420 0.000 2.197 251 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 251 Q C 0.306 176.123 176.000 -0.305 0.000 0.984 251 Q CA 1.711 57.342 55.803 -0.287 0.000 0.869 251 Q CB -0.051 28.584 28.738 -0.172 0.000 0.906 251 Q HN 0.490 nan 8.270 nan 0.000 0.426 252 T N -0.762 113.573 114.554 -0.366 0.000 3.337 252 T HA 0.250 4.600 4.350 -0.000 0.000 0.321 252 T C -0.217 174.341 174.700 -0.237 0.000 0.852 252 T CA -0.575 61.372 62.100 -0.256 0.000 1.242 252 T CB -0.404 68.386 68.868 -0.131 0.000 0.979 252 T HN 0.173 nan 8.240 nan 0.000 0.508 253 F N 2.425 122.286 119.950 -0.148 0.000 2.063 253 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 253 F C 2.671 178.405 175.800 -0.110 0.000 1.109 253 F CA 1.996 59.874 58.000 -0.203 0.000 1.212 253 F CB -0.118 38.653 39.000 -0.381 0.000 0.973 253 F HN 0.654 nan 8.300 nan 0.000 0.480 254 E N 0.493 120.749 120.200 0.094 0.000 2.265 254 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 254 E C 0.551 177.162 176.600 0.018 0.000 0.996 254 E CA 0.842 57.279 56.400 0.063 0.000 0.832 254 E CB -0.852 28.892 29.700 0.073 0.000 0.756 254 E HN 0.270 nan 8.360 nan 0.000 0.491 255 S N 0.809 116.488 115.700 -0.035 0.000 2.565 255 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 255 S C -0.449 174.063 174.600 -0.146 0.000 1.326 255 S CA -0.720 57.474 58.200 -0.010 0.000 1.045 255 S CB 0.403 63.593 63.200 -0.018 0.000 0.918 255 S HN 0.273 nan 8.310 nan 0.000 0.505 256 W N 1.081 122.371 121.300 -0.016 0.000 2.152 256 W HA 0.628 5.288 4.660 0.000 0.000 0.632 256 W C 1.403 177.898 176.519 -0.041 0.000 1.359 256 W CA 0.617 57.940 57.345 -0.037 0.000 1.038 256 W CB -0.920 28.501 29.460 -0.065 0.000 3.417 256 W HN 0.960 nan 8.180 nan 0.000 0.752 257 G N 0.697 109.656 108.800 0.265 0.000 2.561 257 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.289 257 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.289 257 G C 0.877 175.812 174.900 0.059 0.000 1.169 257 G CA 0.879 46.047 45.100 0.114 0.000 0.980 257 G HN 0.433 nan 8.290 nan 0.000 0.550 258 K N 0.799 121.210 120.400 0.018 0.000 2.486 258 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 258 K C 1.901 178.484 176.600 -0.028 0.000 1.033 258 K CA 0.927 57.208 56.287 -0.010 0.000 1.004 258 K CB -0.010 32.471 32.500 -0.031 0.000 0.798 258 K HN 0.202 nan 8.250 nan 0.000 0.495 259 K N 0.343 120.723 120.400 -0.034 0.000 2.426 259 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 259 K C 0.325 176.854 176.600 -0.117 0.000 1.028 259 K CA 0.298 56.540 56.287 -0.074 0.000 1.047 259 K CB 0.669 33.119 32.500 -0.083 0.000 0.821 259 K HN -0.110 nan 8.250 nan 0.000 0.513 260 S N 0.409 116.043 115.700 -0.111 0.000 2.568 260 S HA 0.379 4.849 4.470 -0.000 0.000 0.293 260 S C -0.245 174.294 174.600 -0.103 0.000 1.089 260 S CA -0.862 57.222 58.200 -0.193 0.000 0.945 260 S CB 2.244 65.249 63.200 -0.326 0.000 1.077 260 S HN 0.298 nan 8.310 nan 0.000 0.485 261 T N -0.592 113.871 114.554 -0.152 0.000 2.934 261 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 261 T C -2.271 172.385 174.700 -0.073 0.000 1.005 261 T CA -2.029 59.994 62.100 -0.128 0.000 1.041 261 T CB 0.920 69.648 68.868 -0.233 0.000 1.042 261 T HN 0.138 nan 8.240 nan 0.000 0.505 262 P HA -0.169 nan 4.420 nan 0.000 0.216 262 P C 1.584 178.909 177.300 0.041 0.000 1.154 262 P CA 1.168 64.284 63.100 0.026 0.000 0.865 262 P CB -0.001 31.703 31.700 0.006 0.000 0.789 263 Q N -0.982 118.771 119.800 -0.079 0.000 2.173 263 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 263 Q C 2.248 178.281 176.000 0.056 0.000 0.989 263 Q CA 1.597 57.364 55.803 -0.060 0.000 0.872 263 Q CB -0.833 27.691 28.738 -0.357 0.000 0.909 263 Q HN 0.232 nan 8.270 nan 0.000 0.420 264 R N -0.266 120.231 120.500 -0.005 0.000 2.081 264 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 264 R C 2.003 178.519 176.300 0.361 0.000 1.131 264 R CA 1.319 57.438 56.100 0.032 0.000 0.960 264 R CB -0.284 29.841 30.300 -0.291 0.000 0.856 264 R HN 0.309 nan 8.270 nan 0.000 0.436 265 A N 1.266 124.358 122.820 0.453 0.000 1.877 265 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 265 A C 2.158 180.087 177.584 0.576 0.000 1.186 265 A CA 1.496 53.837 52.037 0.506 0.000 0.620 265 A CB -0.536 18.678 19.000 0.356 0.000 0.822 265 A HN 0.357 nan 8.150 nan 0.000 0.443 266 I N -0.175 120.680 120.570 0.475 0.000 2.163 266 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 266 I C 2.998 179.487 176.117 0.619 0.000 1.085 266 I CA 1.202 62.820 61.300 0.530 0.000 1.347 266 I CB -0.621 37.531 38.000 0.253 0.000 1.044 266 I HN 0.375 nan 8.210 nan 0.000 0.408 267 A N 0.358 123.436 122.820 0.430 0.000 1.908 267 A HA -0.287 4.032 4.320 -0.000 0.000 0.218 267 A C 2.112 179.870 177.584 0.290 0.000 1.181 267 A CA 1.786 54.022 52.037 0.332 0.000 0.627 267 A CB -1.284 17.840 19.000 0.206 0.000 0.818 267 A HN 0.664 nan 8.150 nan 0.000 0.445 268 W N -0.620 120.794 121.300 0.190 0.000 2.318 268 W HA -0.241 4.419 4.660 -0.000 0.000 0.313 268 W C 1.946 178.452 176.519 -0.022 0.000 1.221 268 W CA 2.102 59.473 57.345 0.043 0.000 1.266 268 W CB -0.549 28.872 29.460 -0.064 0.000 1.150 268 W HN 0.462 nan 8.180 nan 0.000 0.496 269 W N 0.116 121.670 121.300 0.422 0.000 2.374 269 W HA -0.025 4.635 4.660 -0.000 0.000 0.288 269 W C 2.627 179.101 176.519 -0.075 0.000 1.218 269 W CA 1.499 59.021 57.345 0.295 0.000 1.245 269 W CB -1.049 28.729 29.460 0.529 0.000 1.126 269 W HN 0.010 nan 8.180 nan 0.000 0.545 270 G N 0.772 109.578 108.800 0.010 0.000 2.446 270 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 270 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 270 G C 1.393 176.047 174.900 -0.411 0.000 1.168 270 G CA 1.361 46.078 45.100 -0.639 0.000 0.771 270 G HN 0.218 nan 8.290 nan 0.000 0.551 271 I N 0.150 120.540 120.570 -0.300 0.000 2.163 271 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 271 I C 3.062 178.956 176.117 -0.373 0.000 1.085 271 I CA 1.223 62.337 61.300 -0.309 0.000 1.347 271 I CB -0.228 37.573 38.000 -0.332 0.000 1.044 271 I HN 0.034 nan 8.210 nan 0.000 0.408 272 R N 0.350 120.572 120.500 -0.463 0.000 2.073 272 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 272 R C 2.288 178.225 176.300 -0.606 0.000 1.134 272 R CA 1.526 57.407 56.100 -0.364 0.000 0.952 272 R CB -0.669 29.535 30.300 -0.160 0.000 0.850 272 R HN 0.375 nan 8.270 nan 0.000 0.433 273 M N -0.006 118.948 119.600 -1.077 0.000 2.117 273 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 273 M C 1.658 177.444 176.300 -0.857 0.000 1.065 273 M CA 1.716 55.940 55.300 -1.793 0.000 1.114 273 M CB -0.001 31.708 32.600 -1.485 0.000 1.361 273 M HN 0.037 nan 8.290 nan 0.000 0.408 274 V N 0.943 120.542 119.914 -0.525 0.000 2.343 274 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 274 V C 2.389 178.371 176.094 -0.187 0.000 1.051 274 V CA 2.049 64.182 62.300 -0.279 0.000 1.036 274 V CB -0.832 30.893 31.823 -0.162 0.000 0.654 274 V HN 0.523 nan 8.190 nan 0.000 0.451 275 R N -0.145 120.236 120.500 -0.199 0.000 2.081 275 R HA -0.204 4.135 4.340 -0.000 0.000 0.235 275 R C 2.158 178.429 176.300 -0.049 0.000 1.131 275 R CA 1.921 57.955 56.100 -0.110 0.000 0.960 275 R CB -0.541 29.696 30.300 -0.106 0.000 0.856 275 R HN 0.588 nan 8.270 nan 0.000 0.436 276 D N 0.760 121.116 120.400 -0.073 0.000 2.087 276 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 276 D C 1.912 178.314 176.300 0.170 0.000 0.993 276 D CA 1.307 55.373 54.000 0.110 0.000 0.828 276 D CB -0.116 40.849 40.800 0.274 0.000 0.968 276 D HN 0.071 nan 8.370 nan 0.000 0.448 277 L N 0.132 121.375 121.223 0.034 0.000 1.978 277 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 277 L C 2.442 179.417 176.870 0.174 0.000 1.075 277 L CA 1.556 56.453 54.840 0.095 0.000 0.767 277 L CB -0.873 41.121 42.059 -0.108 0.000 0.890 277 L HN 0.148 nan 8.230 nan 0.000 0.434 278 N N -0.026 118.722 118.700 0.081 0.000 2.007 278 N HA -0.216 4.524 4.740 -0.000 0.000 0.197 278 N C 1.879 177.446 175.510 0.095 0.000 1.050 278 N CA 1.738 54.845 53.050 0.096 0.000 0.856 278 N CB -0.449 38.088 38.487 0.083 0.000 1.050 278 N HN 0.295 nan 8.380 nan 0.000 0.423 279 M N 0.601 120.240 119.600 0.064 0.000 2.106 279 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 279 M C 0.777 177.101 176.300 0.040 0.000 1.068 279 M CA 1.441 56.768 55.300 0.044 0.000 1.100 279 M CB -0.276 32.342 32.600 0.031 0.000 1.351 279 M HN 0.175 nan 8.290 nan 0.000 0.404 280 N N -1.792 116.947 118.700 0.065 0.000 2.254 280 N HA 0.061 4.801 4.740 -0.000 0.000 0.190 280 N C 0.629 175.973 175.510 -0.277 0.000 1.107 280 N CA 0.737 53.727 53.050 -0.100 0.000 0.869 280 N CB 0.478 38.867 38.487 -0.164 0.000 0.983 280 N HN 0.420 nan 8.380 nan 0.000 0.487 281 Y N 0.037 120.367 120.300 0.050 0.000 2.921 281 Y HA 0.307 4.857 4.550 -0.000 0.000 0.246 281 Y C 2.094 178.022 175.900 0.046 0.000 1.030 281 Y CA -0.246 57.885 58.100 0.052 0.000 1.338 281 Y CB -0.040 38.453 38.460 0.054 0.000 1.493 281 Y HN -0.216 nan 8.280 nan 0.000 0.452 282 L N -0.083 121.275 121.223 0.224 0.000 1.988 282 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 282 L C 2.675 179.603 176.870 0.097 0.000 1.071 282 L CA 1.336 56.254 54.840 0.130 0.000 0.744 282 L CB -0.997 41.117 42.059 0.092 0.000 0.893 282 L HN 0.254 nan 8.230 nan 0.000 0.433 283 A N 0.747 123.621 122.820 0.090 0.000 1.884 283 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 283 A C 0.122 177.739 177.584 0.055 0.000 1.197 283 A CA 2.301 54.380 52.037 0.070 0.000 0.637 283 A CB -2.039 16.995 19.000 0.056 0.000 0.827 283 A HN 0.304 nan 8.150 nan 0.000 0.450 284 P HA -0.128 nan 4.420 nan 0.000 0.216 284 P C 1.297 178.623 177.300 0.044 0.000 1.150 284 P CA 0.804 63.923 63.100 0.032 0.000 0.837 284 P CB -0.219 31.489 31.700 0.012 0.000 0.786 285 L N 0.214 121.475 121.223 0.063 0.000 2.357 285 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 285 L C 2.087 178.987 176.870 0.051 0.000 1.123 285 L CA 1.364 56.246 54.840 0.070 0.000 0.782 285 L CB -1.191 40.923 42.059 0.093 0.000 0.910 285 L HN 0.215 nan 8.230 nan 0.000 0.442 286 N N 0.991 119.718 118.700 0.044 0.000 2.588 286 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 286 N C 1.482 176.999 175.510 0.012 0.000 1.094 286 N CA 1.380 54.448 53.050 0.031 0.000 0.921 286 N CB -0.006 38.504 38.487 0.038 0.000 0.959 286 N HN 0.348 nan 8.380 nan 0.000 0.448 287 A N 0.131 122.962 122.820 0.018 0.000 1.975 287 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 287 A C 2.213 179.802 177.584 0.008 0.000 1.170 287 A CA 0.884 52.928 52.037 0.012 0.000 0.656 287 A CB -0.166 18.846 19.000 0.019 0.000 0.821 287 A HN 0.384 nan 8.150 nan 0.000 0.449 288 S N -0.547 115.166 115.700 0.021 0.000 2.503 288 S HA 0.309 4.779 4.470 -0.000 0.000 0.215 288 S C 0.504 175.082 174.600 -0.036 0.000 1.003 288 S CA -0.282 57.937 58.200 0.032 0.000 0.910 288 S CB -0.116 63.137 63.200 0.089 0.000 0.790 288 S HN 0.400 nan 8.310 nan 0.000 0.514 289 L N 3.948 125.123 121.223 -0.080 0.000 2.371 289 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 289 L C -2.117 174.571 176.870 -0.303 0.000 1.124 289 L CA -2.040 52.654 54.840 -0.243 0.000 0.816 289 L CB 0.244 42.241 42.059 -0.104 0.000 1.129 289 L HN 0.012 nan 8.230 nan 0.000 0.448 290 P HA 0.012 nan 4.420 nan 0.000 0.271 290 P C 0.209 177.405 177.300 -0.173 0.000 1.216 290 P CA -0.268 62.639 63.100 -0.321 0.000 0.776 290 P CB 1.118 32.587 31.700 -0.384 0.000 0.881 291 A N 2.852 125.609 122.820 -0.106 0.000 2.093 291 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 291 A C 2.445 179.993 177.584 -0.059 0.000 1.162 291 A CA 2.242 54.239 52.037 -0.067 0.000 0.655 291 A CB -1.486 17.483 19.000 -0.052 0.000 0.805 291 A HN 0.647 nan 8.150 nan 0.000 0.461 292 S N -0.796 114.866 115.700 -0.063 0.000 2.399 292 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 292 S C 2.028 176.619 174.600 -0.015 0.000 1.022 292 S CA 1.328 59.507 58.200 -0.036 0.000 0.983 292 S CB -0.293 62.895 63.200 -0.020 0.000 0.803 292 S HN 0.595 nan 8.310 nan 0.000 0.480 293 R N 0.487 120.978 120.500 -0.015 0.000 2.173 293 R HA 0.313 4.653 4.340 -0.000 0.000 0.208 293 R C 0.890 177.262 176.300 0.120 0.000 1.035 293 R CA 0.032 56.168 56.100 0.060 0.000 1.004 293 R CB -0.834 29.492 30.300 0.044 0.000 0.917 293 R HN 0.441 nan 8.270 nan 0.000 0.462 294 L N 0.006 121.256 121.223 0.046 0.000 2.479 294 L HA 0.127 4.467 4.340 -0.000 0.000 0.270 294 L C 1.409 178.224 176.870 -0.092 0.000 1.236 294 L CA 0.036 54.911 54.840 0.058 0.000 0.823 294 L CB -0.051 42.011 42.059 0.005 0.000 1.098 294 L HN 0.083 nan 8.230 nan 0.000 0.500 295 G N 0.043 108.770 108.800 -0.123 0.000 2.532 295 G HA2 0.270 4.230 3.960 -0.000 0.000 0.291 295 G HA3 0.270 4.230 3.960 -0.000 0.000 0.291 295 G C 0.606 175.380 174.900 -0.209 0.000 1.349 295 G CA -0.628 44.218 45.100 -0.424 0.000 1.038 295 G HN 0.675 nan 8.290 nan 0.000 0.518 296 R N -0.815 119.569 120.500 -0.194 0.000 2.316 296 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 296 R C 1.541 177.801 176.300 -0.068 0.000 1.029 296 R CA 0.682 56.712 56.100 -0.116 0.000 1.018 296 R CB 0.154 30.389 30.300 -0.108 0.000 0.888 296 R HN 0.478 nan 8.270 nan 0.000 0.471 297 Q N -0.648 119.125 119.800 -0.045 0.000 2.179 297 Q HA 0.161 4.501 4.340 -0.000 0.000 0.213 297 Q C 0.441 176.439 176.000 -0.004 0.000 0.833 297 Q CA 0.182 55.974 55.803 -0.017 0.000 0.990 297 Q CB 1.555 30.293 28.738 0.001 0.000 1.132 297 Q HN 0.453 nan 8.270 nan 0.000 0.493 298 G N 2.097 110.890 108.800 -0.011 0.000 2.155 298 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 298 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 298 G C 0.035 174.957 174.900 0.036 0.000 0.983 298 G CA 0.616 45.718 45.100 0.002 0.000 0.676 298 G HN 0.436 nan 8.290 nan 0.000 0.528 299 E N 0.457 120.700 120.200 0.072 0.000 2.349 299 E HA 0.686 5.036 4.350 -0.000 0.000 0.265 299 E C 0.312 177.014 176.600 0.171 0.000 1.064 299 E CA -0.045 56.425 56.400 0.117 0.000 0.886 299 E CB 1.489 31.279 29.700 0.149 0.000 1.036 299 E HN 0.965 nan 8.360 nan 0.000 0.413 300 A N 2.871 125.769 122.820 0.130 0.000 2.293 300 A HA 0.518 4.838 4.320 -0.000 0.000 0.302 300 A C -2.318 175.293 177.584 0.045 0.000 1.119 300 A CA -1.775 50.331 52.037 0.114 0.000 0.823 300 A CB 0.111 19.154 19.000 0.072 0.000 1.097 300 A HN 0.499 nan 8.150 nan 0.000 0.491 301 P HA 0.167 nan 4.420 nan 0.000 0.264 301 P C -0.585 176.587 177.300 -0.213 0.000 1.193 301 P CA 0.471 63.316 63.100 -0.425 0.000 0.763 301 P CB 0.421 31.870 31.700 -0.418 0.000 0.810 302 Q N 1.231 120.893 119.800 -0.231 0.000 2.306 302 Q HA 0.735 5.075 4.340 -0.000 0.000 0.269 302 Q C -0.409 175.496 176.000 -0.159 0.000 1.053 302 Q CA -1.030 54.734 55.803 -0.065 0.000 0.879 302 Q CB 1.901 30.764 28.738 0.208 0.000 1.344 302 Q HN 0.451 nan 8.270 nan 0.000 0.464 303 A N 1.003 123.799 122.820 -0.039 0.000 2.264 303 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 303 A C -0.902 176.702 177.584 0.035 0.000 1.100 303 A CA -0.193 51.806 52.037 -0.064 0.000 0.839 303 A CB 0.586 19.549 19.000 -0.062 0.000 1.121 303 A HN 0.806 nan 8.150 nan 0.000 0.496 304 D N -1.853 118.549 120.400 0.003 0.000 2.825 304 D HA 0.183 4.823 4.640 -0.000 0.000 0.327 304 D C 0.687 177.007 176.300 0.033 0.000 1.277 304 D CA 0.126 54.183 54.000 0.096 0.000 0.950 304 D CB 0.125 41.007 40.800 0.136 0.000 1.438 304 D HN 0.270 nan 8.370 nan 0.000 0.526 305 C N -0.314 119.004 119.300 0.031 0.000 2.413 305 C HA -0.032 4.428 4.460 -0.000 0.000 0.276 305 C C 2.527 177.537 174.990 0.032 0.000 1.248 305 C CA 1.220 60.248 59.018 0.017 0.000 1.742 305 C CB -1.187 26.512 27.740 -0.069 0.000 2.017 305 C HN 0.622 nan 8.230 nan 0.000 0.481 306 R N 0.787 121.259 120.500 -0.046 0.000 2.120 306 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 306 R C 2.028 178.257 176.300 -0.117 0.000 1.123 306 R CA 1.732 57.752 56.100 -0.135 0.000 0.975 306 R CB -0.447 29.719 30.300 -0.223 0.000 0.866 306 R HN 0.539 nan 8.270 nan 0.000 0.446 307 T N -0.306 114.223 114.554 -0.043 0.000 2.685 307 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 307 T C 1.826 176.480 174.700 -0.076 0.000 1.034 307 T CA 1.661 63.741 62.100 -0.034 0.000 1.149 307 T CB -0.268 68.553 68.868 -0.078 0.000 0.860 307 T HN 0.419 nan 8.240 nan 0.000 0.449 308 C N -0.411 118.840 119.300 -0.082 0.000 2.520 308 C HA 0.155 4.615 4.460 -0.000 0.000 0.291 308 C C 2.611 177.476 174.990 -0.209 0.000 1.364 308 C CA -0.376 58.548 59.018 -0.157 0.000 1.781 308 C CB -0.887 26.753 27.740 -0.168 0.000 2.171 308 C HN 0.610 nan 8.230 nan 0.000 0.516 309 H N 0.728 119.724 119.070 -0.123 0.000 2.353 309 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 309 H C 0.569 175.779 175.328 -0.197 0.000 1.090 309 H CA 1.133 57.093 56.048 -0.147 0.000 1.327 309 H CB -0.373 29.310 29.762 -0.132 0.000 1.383 309 H HN 0.577 nan 8.280 nan 0.000 0.508 310 Q N -0.683 119.024 119.800 -0.156 0.000 2.447 310 Q HA -0.220 4.120 4.340 -0.000 0.000 0.348 310 Q C 0.835 176.705 176.000 -0.216 0.000 1.421 310 Q CA 0.230 55.844 55.803 -0.315 0.000 0.978 310 Q CB -1.607 27.015 28.738 -0.194 0.000 1.191 310 Q HN 0.856 nan 8.270 nan 0.000 0.371 311 G N -1.809 106.867 108.800 -0.206 0.000 2.168 311 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 311 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 311 G C 0.153 174.965 174.900 -0.146 0.000 0.977 311 G CA 0.224 45.230 45.100 -0.156 0.000 0.659 311 G HN 0.520 nan 8.290 nan 0.000 0.533 312 V N 0.340 120.160 119.914 -0.157 0.000 2.680 312 V HA 0.595 4.715 4.120 -0.000 0.000 0.309 312 V C 1.625 177.644 176.094 -0.125 0.000 1.052 312 V CA 0.170 62.310 62.300 -0.266 0.000 0.908 312 V CB 1.619 33.138 31.823 -0.507 0.000 1.001 312 V HN 0.595 nan 8.190 nan 0.000 0.431 313 T N -0.068 114.356 114.554 -0.217 0.000 2.962 313 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 313 T C 0.564 175.353 174.700 0.149 0.000 1.088 313 T CA 0.962 62.992 62.100 -0.116 0.000 1.127 313 T CB -0.057 68.618 68.868 -0.323 0.000 0.883 313 T HN 0.517 nan 8.240 nan 0.000 0.493 314 K N 1.967 122.347 120.400 -0.033 0.000 2.502 314 K HA 0.415 4.735 4.320 -0.000 0.000 0.254 314 K C -3.136 173.325 176.600 -0.232 0.000 0.947 314 K CA -2.560 53.685 56.287 -0.070 0.000 0.834 314 K CB 2.302 34.770 32.500 -0.053 0.000 1.112 314 K HN -0.015 nan 8.250 nan 0.000 0.427 315 P HA -0.064 nan 4.420 nan 0.000 0.261 315 P C -0.354 176.878 177.300 -0.114 0.000 1.173 315 P CA 0.306 63.220 63.100 -0.310 0.000 0.760 315 P CB 0.292 31.773 31.700 -0.365 0.000 0.783 316 L N 2.888 124.090 121.223 -0.035 0.000 3.737 316 L HA -0.247 4.093 4.340 -0.000 0.000 0.418 316 L C -0.012 177.058 176.870 0.332 0.000 1.216 316 L CA 0.131 55.090 54.840 0.198 0.000 0.915 316 L CB -2.414 39.765 42.059 0.199 0.000 1.834 316 L HN 0.453 nan 8.230 nan 0.000 0.943 317 F N -0.879 119.095 119.950 0.040 0.000 3.090 317 F HA -0.181 4.346 4.527 -0.000 0.000 0.282 317 F C 1.670 177.502 175.800 0.053 0.000 0.923 317 F CA 1.856 59.883 58.000 0.046 0.000 0.977 317 F CB -1.879 37.151 39.000 0.049 0.000 0.954 317 F HN 0.519 nan 8.300 nan 0.000 0.695 318 G N -1.416 107.446 108.800 0.102 0.000 2.162 318 G HA2 0.012 3.971 3.960 -0.000 0.000 0.260 318 G HA3 0.012 3.971 3.960 -0.000 0.000 0.260 318 G C 0.546 175.518 174.900 0.119 0.000 0.976 318 G CA 0.142 45.297 45.100 0.092 0.000 0.655 318 G HN 1.658 nan 8.290 nan 0.000 0.533 319 A N -0.521 122.406 122.820 0.180 0.000 2.507 319 A HA 0.675 4.995 4.320 -0.000 0.000 0.235 319 A C 0.781 178.455 177.584 0.150 0.000 1.070 319 A CA 1.451 53.591 52.037 0.172 0.000 0.768 319 A CB 0.683 19.860 19.000 0.295 0.000 1.011 319 A HN 1.759 nan 8.150 nan 0.000 0.502 320 S N -0.323 115.410 115.700 0.055 0.000 2.588 320 S HA 0.715 5.185 4.470 -0.000 0.000 0.275 320 S C -0.027 174.565 174.600 -0.013 0.000 1.130 320 S CA -0.781 57.450 58.200 0.052 0.000 0.855 320 S CB 1.053 64.281 63.200 0.046 0.000 1.116 320 S HN 0.636 nan 8.310 nan 0.000 0.472 321 R N 1.800 122.332 120.500 0.054 0.000 2.539 321 R HA 0.199 4.539 4.340 -0.000 0.000 0.342 321 R C 1.262 177.673 176.300 0.184 0.000 0.941 321 R CA -0.216 55.959 56.100 0.125 0.000 1.146 321 R CB -0.928 29.529 30.300 0.263 0.000 1.541 321 R HN 0.602 nan 8.270 nan 0.000 0.525 322 L N 1.969 123.262 121.223 0.117 0.000 2.021 322 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 322 L C 1.849 178.766 176.870 0.079 0.000 1.074 322 L CA 2.080 56.983 54.840 0.105 0.000 0.760 322 L CB -0.126 41.972 42.059 0.066 0.000 0.889 322 L HN 0.018 nan 8.230 nan 0.000 0.433 323 K N -0.827 119.593 120.400 0.034 0.000 2.211 323 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 323 K C 1.581 178.150 176.600 -0.052 0.000 1.050 323 K CA 1.340 57.625 56.287 -0.003 0.000 0.945 323 K CB -0.201 32.290 32.500 -0.015 0.000 0.732 323 K HN 0.511 nan 8.250 nan 0.000 0.451 324 D N -0.537 119.803 120.400 -0.100 0.000 2.249 324 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 324 D C -0.006 175.954 176.300 -0.567 0.000 0.962 324 D CA 1.036 54.825 54.000 -0.353 0.000 0.860 324 D CB 0.297 40.823 40.800 -0.456 0.000 0.955 324 D HN 0.211 nan 8.370 nan 0.000 0.505 325 Y N 0.238 120.597 120.300 0.098 0.000 2.511 325 Y HA 0.227 4.777 4.550 -0.000 0.000 0.356 325 Y C -1.780 174.178 175.900 0.097 0.000 1.002 325 Y CA -1.929 56.244 58.100 0.123 0.000 1.127 325 Y CB 1.278 39.878 38.460 0.233 0.000 1.137 325 Y HN -0.119 nan 8.280 nan 0.000 0.652 326 P HA -0.149 nan 4.420 nan 0.000 0.229 326 P C 0.221 177.597 177.300 0.128 0.000 1.150 326 P CA 1.203 64.371 63.100 0.113 0.000 0.765 326 P CB 0.416 32.156 31.700 0.067 0.000 0.783 327 E N -0.036 120.263 120.200 0.165 0.000 2.274 327 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 327 E C 1.804 178.487 176.600 0.138 0.000 0.996 327 E CA 0.660 57.148 56.400 0.146 0.000 0.840 327 E CB -0.713 29.081 29.700 0.155 0.000 0.772 327 E HN 0.324 nan 8.360 nan 0.000 0.491 328 L N -0.263 121.057 121.223 0.160 0.000 2.592 328 L HA 0.322 4.662 4.340 -0.000 0.000 0.227 328 L C 0.706 177.636 176.870 0.100 0.000 1.127 328 L CA 0.039 54.955 54.840 0.128 0.000 0.884 328 L CB -0.222 41.923 42.059 0.142 0.000 1.065 328 L HN 0.218 nan 8.230 nan 0.000 0.457 329 G N 0.563 109.422 108.800 0.099 0.000 2.459 329 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 329 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 329 G C -3.122 171.820 174.900 0.070 0.000 1.303 329 G CA -1.103 44.043 45.100 0.077 0.000 0.907 329 G HN -0.158 nan 8.290 nan 0.000 0.632 330 P HA 0.464 nan 4.420 nan 0.000 0.275 330 P C -0.212 177.113 177.300 0.043 0.000 1.228 330 P CA -0.333 62.792 63.100 0.042 0.000 0.786 330 P CB 0.984 32.698 31.700 0.025 0.000 0.927 331 I N 2.774 123.370 120.570 0.042 0.000 2.304 331 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 331 I C 1.044 177.179 176.117 0.031 0.000 1.018 331 I CA -0.481 60.846 61.300 0.044 0.000 1.260 331 I CB 0.475 38.508 38.000 0.054 0.000 1.390 331 I HN 0.463 nan 8.210 nan 0.000 0.475 332 K N 0.000 120.417 120.400 0.029 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.299 56.287 0.021 0.000 0.838 332 K CB 0.000 32.511 32.500 0.018 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543