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 3prc_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 0.000 174.688 174.990 -0.503 0.000 1.270 1 C CA 0.000 58.882 59.018 -0.227 0.000 1.963 1 C CB 0.000 27.551 27.740 -0.314 0.000 2.134 2 F N 0.912 120.823 119.950 -0.065 0.000 2.629 2 F HA 0.633 5.160 4.527 -0.000 0.000 0.316 2 F C -0.031 175.702 175.800 -0.112 0.000 1.081 2 F CA -0.510 57.441 58.000 -0.081 0.000 0.954 2 F CB 1.262 40.229 39.000 -0.055 0.000 1.337 2 F HN 0.031 nan 8.300 nan 0.000 0.474 3 E N 2.735 122.974 120.200 0.066 0.000 2.145 3 E HA 0.318 4.668 4.350 -0.000 0.000 0.262 3 E C -2.463 174.132 176.600 -0.008 0.000 0.883 3 E CA -2.002 54.302 56.400 -0.160 0.000 0.748 3 E CB 1.232 30.620 29.700 -0.519 0.000 1.140 3 E HN 0.199 nan 8.360 nan 0.000 0.417 4 P HA 0.092 nan 4.420 nan 0.000 0.268 4 P C -2.361 175.034 177.300 0.158 0.000 1.205 4 P CA -0.922 62.248 63.100 0.116 0.000 0.771 4 P CB 0.011 31.782 31.700 0.118 0.000 0.858 5 P HA 0.234 nan 4.420 nan 0.000 0.274 5 P C -2.172 175.172 177.300 0.074 0.000 1.260 5 P CA -1.045 62.107 63.100 0.088 0.000 0.793 5 P CB -1.053 30.676 31.700 0.047 0.000 1.048 6 P HA 0.324 nan 4.420 nan 0.000 0.274 6 P C -0.956 176.389 177.300 0.076 0.000 1.237 6 P CA -0.310 62.820 63.100 0.050 0.000 0.793 6 P CB 0.389 32.106 31.700 0.027 0.000 0.977 7 A N 0.982 123.846 122.820 0.074 0.000 2.325 7 A HA 0.563 4.883 4.320 -0.000 0.000 0.333 7 A C 0.011 177.629 177.584 0.055 0.000 1.155 7 A CA -0.462 51.627 52.037 0.086 0.000 0.814 7 A CB 0.401 19.452 19.000 0.084 0.000 1.206 7 A HN 0.480 nan 8.150 nan 0.000 0.482 8 T N 2.391 116.978 114.554 0.054 0.000 2.780 8 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 8 T C 0.303 175.032 174.700 0.048 0.000 0.949 8 T CA 0.284 62.410 62.100 0.043 0.000 1.074 8 T CB 0.392 69.285 68.868 0.042 0.000 0.910 8 T HN 0.890 nan 8.240 nan 0.000 0.501 9 T N 0.083 114.663 114.554 0.043 0.000 2.876 9 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 9 T C 0.029 174.756 174.700 0.046 0.000 1.014 9 T CA -0.969 61.158 62.100 0.045 0.000 0.986 9 T CB 1.788 70.678 68.868 0.037 0.000 1.021 9 T HN 0.576 nan 8.240 nan 0.000 0.458 10 T N -0.396 114.192 114.554 0.058 0.000 2.927 10 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 10 T C -0.783 173.949 174.700 0.053 0.000 1.040 10 T CA -0.916 61.220 62.100 0.060 0.000 1.010 10 T CB 1.983 70.903 68.868 0.087 0.000 1.177 10 T HN 0.843 nan 8.240 nan 0.000 0.546 11 Q N 0.141 119.967 119.800 0.044 0.000 2.330 11 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 11 Q C -0.133 175.888 176.000 0.034 0.000 1.022 11 Q CA -0.664 55.157 55.803 0.030 0.000 0.796 11 Q CB 1.649 30.390 28.738 0.005 0.000 1.271 11 Q HN 1.004 nan 8.270 nan 0.000 0.450 12 T N -0.481 114.094 114.554 0.034 0.000 3.058 12 T HA 0.458 4.808 4.350 -0.000 0.000 0.278 12 T C 0.376 175.084 174.700 0.015 0.000 0.974 12 T CA 0.133 62.242 62.100 0.015 0.000 0.893 12 T CB 0.789 69.663 68.868 0.011 0.000 1.138 12 T HN 0.507 nan 8.240 nan 0.000 0.529 13 G N 0.668 109.489 108.800 0.035 0.000 2.725 13 G HA2 0.563 4.523 3.960 -0.000 0.000 0.288 13 G HA3 0.563 4.523 3.960 -0.000 0.000 0.288 13 G C -1.363 173.604 174.900 0.111 0.000 1.399 13 G CA -1.142 43.999 45.100 0.068 0.000 0.859 13 G HN 0.205 nan 8.290 nan 0.000 0.479 14 F N 1.936 121.877 119.950 -0.015 0.000 2.628 14 F HA 0.264 4.791 4.527 -0.000 0.000 0.362 14 F C 1.725 177.519 175.800 -0.009 0.000 1.148 14 F CA -0.502 57.491 58.000 -0.012 0.000 1.352 14 F CB 0.627 39.618 39.000 -0.015 0.000 1.081 14 F HN 0.585 nan 8.300 nan 0.000 0.605 15 R N 3.713 123.731 120.500 -0.803 0.000 2.698 15 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 15 R C 0.822 176.868 176.300 -0.425 0.000 1.026 15 R CA 0.331 56.088 56.100 -0.571 0.000 1.102 15 R CB -0.465 29.486 30.300 -0.581 0.000 0.978 15 R HN 1.218 nan 8.270 nan 0.000 0.436 16 G N 1.629 110.319 108.800 -0.184 0.000 2.159 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 16 G C 0.390 175.288 174.900 -0.005 0.000 0.977 16 G CA 0.284 45.339 45.100 -0.074 0.000 0.652 16 G HN 0.572 nan 8.290 nan 0.000 0.531 17 L N -0.015 121.214 121.223 0.009 0.000 2.664 17 L HA 0.405 4.745 4.340 -0.000 0.000 0.233 17 L C 1.712 178.591 176.870 0.015 0.000 1.113 17 L CA 0.641 55.502 54.840 0.036 0.000 0.896 17 L CB 0.394 42.498 42.059 0.075 0.000 1.163 17 L HN 0.388 nan 8.230 nan 0.000 0.497 18 S N 1.104 116.808 115.700 0.007 0.000 3.706 18 S HA -0.180 4.290 4.470 -0.000 0.000 0.363 18 S C 0.124 174.739 174.600 0.026 0.000 0.999 18 S CA 0.553 58.761 58.200 0.012 0.000 1.143 18 S CB -0.831 62.376 63.200 0.012 0.000 0.902 18 S HN 0.324 nan 8.310 nan 0.000 0.476 19 M N 1.033 120.651 119.600 0.030 0.000 2.227 19 M HA 0.628 5.108 4.480 -0.000 0.000 0.335 19 M C 0.586 176.920 176.300 0.057 0.000 1.053 19 M CA 0.314 55.642 55.300 0.047 0.000 0.973 19 M CB 1.972 34.598 32.600 0.042 0.000 1.623 19 M HN 0.525 nan 8.290 nan 0.000 0.434 20 G N 2.202 111.053 108.800 0.085 0.000 2.341 20 G HA2 0.132 4.092 3.960 -0.000 0.000 0.293 20 G HA3 0.132 4.092 3.960 -0.000 0.000 0.293 20 G C -1.937 173.036 174.900 0.120 0.000 1.298 20 G CA -1.031 44.132 45.100 0.105 0.000 0.868 20 G HN 0.608 nan 8.290 nan 0.000 0.540 21 E N -1.011 119.264 120.200 0.126 0.000 2.313 21 E HA 0.522 4.871 4.350 -0.000 0.000 0.272 21 E C -0.514 176.124 176.600 0.063 0.000 1.038 21 E CA -0.683 55.772 56.400 0.091 0.000 0.863 21 E CB 2.315 32.065 29.700 0.083 0.000 1.060 21 E HN 0.359 nan 8.360 nan 0.000 0.402 22 V N 3.932 123.874 119.914 0.046 0.000 2.376 22 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 22 V C -0.778 175.345 176.094 0.048 0.000 1.015 22 V CA -0.871 61.457 62.300 0.048 0.000 0.834 22 V CB 0.718 32.568 31.823 0.044 0.000 1.001 22 V HN 0.457 nan 8.190 nan 0.000 0.428 23 L N 3.381 124.642 121.223 0.062 0.000 2.342 23 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 23 L C -0.428 176.519 176.870 0.128 0.000 1.008 23 L CA -0.638 54.249 54.840 0.078 0.000 0.818 23 L CB 1.588 43.684 42.059 0.063 0.000 1.296 23 L HN 0.758 nan 8.230 nan 0.000 0.427 24 H N 3.905 122.988 119.070 0.022 0.000 2.552 24 H HA 0.357 4.913 4.556 -0.000 0.000 0.311 24 H C -1.954 173.392 175.328 0.029 0.000 1.071 24 H CA -1.637 54.426 56.048 0.025 0.000 1.307 24 H CB 1.520 31.295 29.762 0.020 0.000 1.416 24 H HN 0.272 nan 8.280 nan 0.000 0.464 25 P HA -0.180 nan 4.420 nan 0.000 0.215 25 P C 1.091 178.250 177.300 -0.235 0.000 1.153 25 P CA 2.190 65.169 63.100 -0.201 0.000 0.853 25 P CB 0.119 31.721 31.700 -0.165 0.000 0.788 26 A N -1.100 121.451 122.820 -0.447 0.000 1.940 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 26 A C 2.225 179.774 177.584 -0.058 0.000 1.176 26 A CA 2.392 54.297 52.037 -0.220 0.000 0.631 26 A CB -1.831 17.052 19.000 -0.194 0.000 0.814 26 A HN 0.171 nan 8.150 nan 0.000 0.446 27 T N -0.667 113.892 114.554 0.008 0.000 2.812 27 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 27 T C 1.858 176.607 174.700 0.082 0.000 1.042 27 T CA 1.421 63.581 62.100 0.100 0.000 1.140 27 T CB -0.296 68.673 68.868 0.169 0.000 0.870 27 T HN 0.154 nan 8.240 nan 0.000 0.445 28 V N 1.845 121.800 119.914 0.068 0.000 2.427 28 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 28 V C 2.528 178.657 176.094 0.057 0.000 1.051 28 V CA 1.488 63.862 62.300 0.123 0.000 1.048 28 V CB -0.490 31.401 31.823 0.112 0.000 0.666 28 V HN 0.450 nan 8.190 nan 0.000 0.456 29 K N 0.545 120.937 120.400 -0.014 0.000 2.097 29 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 29 K C 2.134 178.706 176.600 -0.047 0.000 1.050 29 K CA 1.545 57.794 56.287 -0.063 0.000 0.938 29 K CB -0.242 32.222 32.500 -0.060 0.000 0.718 29 K HN 0.407 nan 8.250 nan 0.000 0.442 30 A N 1.766 124.587 122.820 0.002 0.000 1.930 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 30 A C 1.889 179.503 177.584 0.051 0.000 1.175 30 A CA 1.386 53.438 52.037 0.025 0.000 0.627 30 A CB -0.245 18.781 19.000 0.044 0.000 0.815 30 A HN 0.311 nan 8.150 nan 0.000 0.443 31 K N -0.354 120.107 120.400 0.102 0.000 2.103 31 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 31 K C 2.034 178.725 176.600 0.152 0.000 1.052 31 K CA 1.224 57.631 56.287 0.200 0.000 0.945 31 K CB -0.127 32.576 32.500 0.338 0.000 0.722 31 K HN 0.387 nan 8.250 nan 0.000 0.443 32 K N 1.470 121.770 120.400 -0.167 0.000 2.063 32 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 32 K C 1.913 178.356 176.600 -0.260 0.000 1.048 32 K CA 1.530 57.419 56.287 -0.664 0.000 0.928 32 K CB 0.100 32.215 32.500 -0.642 0.000 0.713 32 K HN 0.157 nan 8.250 nan 0.000 0.442 33 E N -0.334 119.798 120.200 -0.114 0.000 2.107 33 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 33 E C 2.058 178.670 176.600 0.020 0.000 0.982 33 E CA 0.574 56.948 56.400 -0.042 0.000 0.809 33 E CB 0.097 29.784 29.700 -0.022 0.000 0.756 33 E HN 0.176 nan 8.360 nan 0.000 0.459 34 R N 0.989 121.520 120.500 0.052 0.000 2.075 34 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 34 R C 1.003 177.384 176.300 0.136 0.000 1.126 34 R CA 1.727 57.884 56.100 0.095 0.000 0.963 34 R CB 0.029 30.392 30.300 0.106 0.000 0.858 34 R HN 0.055 nan 8.270 nan 0.000 0.435 35 D N 0.329 120.823 120.400 0.158 0.000 2.312 35 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 35 D C 1.414 177.832 176.300 0.196 0.000 0.964 35 D CA 0.978 55.108 54.000 0.216 0.000 0.877 35 D CB 0.053 41.065 40.800 0.353 0.000 0.924 35 D HN 0.360 nan 8.370 nan 0.000 0.515 36 A N 0.447 123.332 122.820 0.108 0.000 2.172 36 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 36 A C 1.832 179.486 177.584 0.116 0.000 1.154 36 A CA 0.752 52.841 52.037 0.086 0.000 0.701 36 A CB -0.373 18.637 19.000 0.016 0.000 0.789 36 A HN 0.210 nan 8.150 nan 0.000 0.465 37 Q N -1.427 118.465 119.800 0.154 0.000 2.482 37 Q HA -0.017 4.322 4.340 -0.000 0.000 0.209 37 Q C -0.332 175.740 176.000 0.120 0.000 0.961 37 Q CA -0.303 55.592 55.803 0.154 0.000 0.945 37 Q CB -0.088 28.767 28.738 0.196 0.000 1.012 37 Q HN 0.636 nan 8.270 nan 0.000 0.515 38 Y N 3.278 123.519 120.300 -0.097 0.000 2.849 38 Y HA -0.030 4.520 4.550 -0.000 0.000 0.362 38 Y C -2.039 173.696 175.900 -0.275 0.000 1.320 38 Y CA -2.526 55.280 58.100 -0.490 0.000 1.678 38 Y CB -0.263 38.082 38.460 -0.192 0.000 1.220 38 Y HN 0.076 nan 8.280 nan 0.000 0.518 39 P HA 0.001 nan 4.420 nan 0.000 0.265 39 P C -2.464 174.794 177.300 -0.070 0.000 1.187 39 P CA -0.566 62.527 63.100 -0.012 0.000 0.766 39 P CB 0.085 31.809 31.700 0.040 0.000 0.820 40 P HA 0.135 nan 4.420 nan 0.000 0.276 40 P C -0.781 176.517 177.300 -0.004 0.000 1.252 40 P CA -0.432 62.626 63.100 -0.070 0.000 0.802 40 P CB 0.520 32.192 31.700 -0.046 0.000 1.035 41 A N 2.354 125.179 122.820 0.008 0.000 2.548 41 A HA 0.110 4.430 4.320 -0.000 0.000 0.247 41 A C 0.747 178.336 177.584 0.008 0.000 1.067 41 A CA -0.089 51.986 52.037 0.063 0.000 0.757 41 A CB -1.063 17.892 19.000 -0.075 0.000 0.996 41 A HN 0.499 nan 8.150 nan 0.000 0.504 42 L N 1.751 123.011 121.223 0.061 0.000 2.529 42 L HA 0.144 4.484 4.340 -0.000 0.000 0.287 42 L C 1.318 178.147 176.870 -0.069 0.000 1.241 42 L CA 0.029 54.866 54.840 -0.005 0.000 0.857 42 L CB 0.043 42.117 42.059 0.026 0.000 1.113 42 L HN 0.867 nan 8.230 nan 0.000 0.504 43 A N 2.721 125.509 122.820 -0.054 0.000 2.520 43 A HA 0.421 4.741 4.320 -0.000 0.000 0.235 43 A C 0.461 178.000 177.584 -0.074 0.000 1.065 43 A CA 0.089 52.090 52.037 -0.060 0.000 0.764 43 A CB 0.104 19.080 19.000 -0.039 0.000 1.002 43 A HN 0.840 nan 8.150 nan 0.000 0.502 44 A N 1.300 124.073 122.820 -0.079 0.000 2.425 44 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 44 A C 0.434 177.992 177.584 -0.044 0.000 1.084 44 A CA 0.241 52.230 52.037 -0.079 0.000 0.781 44 A CB -0.205 18.749 19.000 -0.076 0.000 1.019 44 A HN 2.104 nan 8.150 nan 0.000 0.490 45 V N 0.316 120.211 119.914 -0.031 0.000 2.732 45 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 45 V C 0.107 176.199 176.094 -0.003 0.000 1.053 45 V CA -1.169 61.126 62.300 -0.009 0.000 0.957 45 V CB 1.334 33.163 31.823 0.009 0.000 1.018 45 V HN 0.926 nan 8.190 nan 0.000 0.452 46 K N 2.503 122.904 120.400 0.001 0.000 2.298 46 K HA 0.562 4.881 4.320 -0.000 0.000 0.280 46 K C 0.332 176.939 176.600 0.012 0.000 1.032 46 K CA 0.066 56.355 56.287 0.003 0.000 0.958 46 K CB 1.156 33.657 32.500 0.002 0.000 0.978 46 K HN 1.112 nan 8.250 nan 0.000 0.472 47 A N 5.085 127.913 122.820 0.012 0.000 2.990 47 A HA 0.037 4.357 4.320 -0.000 0.000 0.282 47 A C -0.128 177.464 177.584 0.014 0.000 1.688 47 A CA -0.094 51.954 52.037 0.019 0.000 1.391 47 A CB -0.439 18.572 19.000 0.019 0.000 1.112 47 A HN 0.803 nan 8.150 nan 0.000 0.588 48 E N 2.148 122.356 120.200 0.013 0.000 2.134 48 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 48 E C 0.654 177.254 176.600 -0.000 0.000 0.959 48 E CA 0.469 56.872 56.400 0.005 0.000 0.783 48 E CB 0.657 30.359 29.700 0.004 0.000 1.095 48 E HN 1.094 nan 8.360 nan 0.000 0.399 49 G N 4.634 113.431 108.800 -0.006 0.000 2.512 49 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.210 49 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.210 49 G C -2.599 172.288 174.900 -0.023 0.000 1.295 49 G CA -0.559 44.530 45.100 -0.018 0.000 0.934 49 G HN 0.586 nan 8.290 nan 0.000 0.554 50 P HA 0.432 nan 4.420 nan 0.000 0.284 50 P C -2.379 174.891 177.300 -0.050 0.000 1.253 50 P CA -1.351 61.720 63.100 -0.049 0.000 0.800 50 P CB 0.555 32.211 31.700 -0.073 0.000 0.961 51 P HA -0.101 nan 4.420 nan 0.000 0.263 51 P C 1.104 178.361 177.300 -0.070 0.000 1.175 51 P CA 0.169 63.257 63.100 -0.020 0.000 0.761 51 P CB 0.432 32.132 31.700 -0.001 0.000 0.794 52 V N 0.918 120.783 119.914 -0.082 0.000 3.186 52 V HA -0.189 3.931 4.120 -0.000 0.000 0.270 52 V C 1.995 178.009 176.094 -0.133 0.000 1.149 52 V CA 1.778 63.958 62.300 -0.200 0.000 1.160 52 V CB -1.969 29.724 31.823 -0.218 0.000 0.758 52 V HN 0.574 nan 8.190 nan 0.000 0.516 53 S N 0.518 116.185 115.700 -0.055 0.000 2.382 53 S HA -0.259 4.211 4.470 -0.000 0.000 0.228 53 S C 1.901 176.478 174.600 -0.038 0.000 1.027 53 S CA 1.575 59.764 58.200 -0.020 0.000 0.991 53 S CB -0.518 62.686 63.200 0.007 0.000 0.823 53 S HN 0.736 nan 8.310 nan 0.000 0.469 54 Q N 0.832 120.593 119.800 -0.064 0.000 1.994 54 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 54 Q C 2.504 178.430 176.000 -0.124 0.000 0.976 54 Q CA 1.497 57.256 55.803 -0.074 0.000 0.828 54 Q CB -0.557 28.139 28.738 -0.070 0.000 0.894 54 Q HN 0.455 nan 8.270 nan 0.000 0.432 55 V N 0.067 119.850 119.914 -0.219 0.000 2.255 55 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 55 V C 0.865 176.716 176.094 -0.406 0.000 1.051 55 V CA 1.553 63.626 62.300 -0.378 0.000 1.018 55 V CB -0.496 30.956 31.823 -0.618 0.000 0.641 55 V HN 0.190 nan 8.190 nan 0.000 0.445 56 Y N -0.721 119.505 120.300 -0.124 0.000 2.545 56 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 56 Y C 1.365 177.224 175.900 -0.068 0.000 1.220 56 Y CA -1.298 56.729 58.100 -0.121 0.000 1.290 56 Y CB 0.711 39.038 38.460 -0.222 0.000 1.355 56 Y HN -0.220 nan 8.280 nan 0.000 0.516 57 K N 0.037 120.544 120.400 0.179 0.000 2.242 57 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 57 K C 0.076 176.731 176.600 0.093 0.000 1.050 57 K CA 0.829 57.175 56.287 0.098 0.000 0.981 57 K CB 0.259 32.807 32.500 0.080 0.000 0.795 57 K HN 0.466 nan 8.250 nan 0.000 0.477 58 N N 0.429 119.201 118.700 0.121 0.000 2.651 58 N HA 0.078 4.818 4.740 -0.000 0.000 0.277 58 N C -1.986 173.634 175.510 0.183 0.000 1.787 58 N CA -0.095 53.038 53.050 0.139 0.000 0.818 58 N CB 0.853 39.425 38.487 0.142 0.000 1.316 58 N HN -0.274 nan 8.380 nan 0.000 0.503 59 V N 2.228 122.226 119.914 0.140 0.000 2.334 59 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 59 V C 0.946 177.124 176.094 0.141 0.000 1.016 59 V CA -0.418 61.975 62.300 0.156 0.000 0.832 59 V CB 1.559 33.426 31.823 0.073 0.000 0.999 59 V HN 0.296 nan 8.190 nan 0.000 0.439 60 K N 2.785 123.276 120.400 0.151 0.000 2.172 60 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 60 K C 1.629 178.303 176.600 0.123 0.000 1.040 60 K CA 0.693 57.053 56.287 0.122 0.000 0.974 60 K CB 0.244 32.813 32.500 0.114 0.000 0.857 60 K HN 0.515 nan 8.250 nan 0.000 0.464 61 V N 2.103 122.098 119.914 0.134 0.000 2.255 61 V HA -0.132 3.988 4.120 -0.000 0.000 0.243 61 V C 1.919 178.105 176.094 0.153 0.000 1.038 61 V CA 1.393 63.768 62.300 0.126 0.000 1.008 61 V CB -0.416 31.470 31.823 0.106 0.000 0.645 61 V HN 0.202 nan 8.190 nan 0.000 0.449 62 L N 1.226 122.582 121.223 0.221 0.000 2.737 62 L HA 0.287 4.627 4.340 -0.000 0.000 0.236 62 L C 2.173 179.224 176.870 0.302 0.000 1.219 62 L CA 0.411 55.421 54.840 0.283 0.000 1.021 62 L CB -0.803 41.468 42.059 0.353 0.000 1.291 62 L HN 0.392 nan 8.230 nan 0.000 0.470 63 G N 1.359 110.275 108.800 0.193 0.000 2.479 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 63 G C 1.332 176.291 174.900 0.099 0.000 1.115 63 G CA 0.818 45.992 45.100 0.123 0.000 0.757 63 G HN 0.625 nan 8.290 nan 0.000 0.560 64 N N 0.082 118.851 118.700 0.115 0.000 2.398 64 N HA 0.075 4.815 4.740 -0.000 0.000 0.188 64 N C 0.655 176.227 175.510 0.103 0.000 1.122 64 N CA -0.196 52.907 53.050 0.088 0.000 0.866 64 N CB -0.254 38.279 38.487 0.077 0.000 0.970 64 N HN 0.228 nan 8.380 nan 0.000 0.462 65 L N 1.873 123.193 121.223 0.163 0.000 2.416 65 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 65 L C 1.026 177.980 176.870 0.141 0.000 1.161 65 L CA -0.439 54.513 54.840 0.187 0.000 0.845 65 L CB 0.668 42.922 42.059 0.324 0.000 1.119 65 L HN 0.171 nan 8.230 nan 0.000 0.464 66 T N -1.543 113.075 114.554 0.107 0.000 2.748 66 T HA -0.018 4.332 4.350 -0.000 0.000 0.304 66 T C 0.987 175.760 174.700 0.121 0.000 1.041 66 T CA -0.352 61.790 62.100 0.070 0.000 1.033 66 T CB 1.053 69.950 68.868 0.049 0.000 0.995 66 T HN 0.739 nan 8.240 nan 0.000 0.536 67 E N 0.693 120.934 120.200 0.068 0.000 2.038 67 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 67 E C 2.445 179.170 176.600 0.209 0.000 1.000 67 E CA 1.276 57.755 56.400 0.132 0.000 0.803 67 E CB -0.607 29.105 29.700 0.019 0.000 0.750 67 E HN 0.822 nan 8.360 nan 0.000 0.448 68 A N 0.951 123.847 122.820 0.127 0.000 1.908 68 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 68 A C 1.908 179.565 177.584 0.122 0.000 1.181 68 A CA 1.789 53.891 52.037 0.109 0.000 0.627 68 A CB -0.547 18.491 19.000 0.062 0.000 0.818 68 A HN 0.317 nan 8.150 nan 0.000 0.445 69 E N -1.433 118.846 120.200 0.132 0.000 2.031 69 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 69 E C 1.798 178.504 176.600 0.177 0.000 0.994 69 E CA 1.383 57.862 56.400 0.133 0.000 0.800 69 E CB -0.309 29.468 29.700 0.129 0.000 0.752 69 E HN 0.691 nan 8.360 nan 0.000 0.447 70 F N 1.301 121.309 119.950 0.097 0.000 2.161 70 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 70 F C 1.918 177.761 175.800 0.072 0.000 1.089 70 F CA 1.224 59.288 58.000 0.107 0.000 1.282 70 F CB 0.050 39.157 39.000 0.179 0.000 1.010 70 F HN -0.071 nan 8.300 nan 0.000 0.485 71 L N -0.355 121.022 121.223 0.257 0.000 2.217 71 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 71 L C 2.569 179.443 176.870 0.007 0.000 1.107 71 L CA 0.942 55.857 54.840 0.124 0.000 0.783 71 L CB -0.567 41.587 42.059 0.160 0.000 0.919 71 L HN 0.082 nan 8.230 nan 0.000 0.442 72 R N -0.130 120.386 120.500 0.027 0.000 2.075 72 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 72 R C 2.170 178.453 176.300 -0.028 0.000 1.126 72 R CA 1.889 57.997 56.100 0.013 0.000 0.963 72 R CB -0.173 30.158 30.300 0.052 0.000 0.858 72 R HN 0.205 nan 8.270 nan 0.000 0.435 73 T N 1.051 115.567 114.554 -0.063 0.000 2.746 73 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 73 T C 1.767 176.295 174.700 -0.287 0.000 1.039 73 T CA 1.265 63.270 62.100 -0.159 0.000 1.142 73 T CB -0.042 68.708 68.868 -0.196 0.000 0.866 73 T HN 0.160 nan 8.240 nan 0.000 0.444 74 M N 1.245 120.664 119.600 -0.303 0.000 2.229 74 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 74 M C 2.454 178.636 176.300 -0.196 0.000 1.063 74 M CA 1.316 56.465 55.300 -0.250 0.000 1.114 74 M CB -1.493 30.989 32.600 -0.197 0.000 1.387 74 M HN 0.252 nan 8.290 nan 0.000 0.420 75 T N 0.967 115.412 114.554 -0.183 0.000 2.777 75 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 75 T C 1.932 176.443 174.700 -0.315 0.000 1.040 75 T CA 1.451 63.444 62.100 -0.179 0.000 1.141 75 T CB -0.231 68.564 68.868 -0.121 0.000 0.868 75 T HN 0.456 nan 8.240 nan 0.000 0.444 76 A N 1.448 123.982 122.820 -0.477 0.000 1.858 76 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 76 A C 2.283 179.225 177.584 -1.070 0.000 1.190 76 A CA 1.155 52.587 52.037 -1.007 0.000 0.617 76 A CB -0.871 17.278 19.000 -1.419 0.000 0.827 76 A HN 0.489 nan 8.150 nan 0.000 0.443 77 I N -0.116 120.090 120.570 -0.607 0.000 2.248 77 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 77 I C 2.426 178.453 176.117 -0.150 0.000 1.107 77 I CA 1.847 63.019 61.300 -0.214 0.000 1.373 77 I CB -0.490 37.420 38.000 -0.149 0.000 1.055 77 I HN 0.299 nan 8.210 nan 0.000 0.418 78 T N 0.289 114.726 114.554 -0.195 0.000 2.857 78 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 78 T C 1.613 176.254 174.700 -0.098 0.000 1.048 78 T CA 1.439 63.473 62.100 -0.109 0.000 1.139 78 T CB -0.220 68.598 68.868 -0.083 0.000 0.874 78 T HN 0.603 nan 8.240 nan 0.000 0.455 79 E N -0.251 119.839 120.200 -0.183 0.000 2.285 79 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 79 E C 1.623 178.272 176.600 0.083 0.000 0.997 79 E CA 0.389 56.728 56.400 -0.102 0.000 0.845 79 E CB -0.196 29.399 29.700 -0.174 0.000 0.782 79 E HN 0.464 nan 8.360 nan 0.000 0.491 80 W N 0.986 122.312 121.300 0.042 0.000 2.453 80 W HA 0.093 4.753 4.660 0.000 0.000 0.289 80 W C 1.958 178.518 176.519 0.068 0.000 1.215 80 W CA 0.293 57.730 57.345 0.154 0.000 1.297 80 W CB -0.237 29.286 29.460 0.106 0.000 1.113 80 W HN 0.016 nan 8.180 nan 0.000 0.551 81 V N -0.476 119.535 119.914 0.160 0.000 2.743 81 V HA 0.027 4.147 4.120 -0.000 0.000 0.237 81 V C 1.006 177.034 176.094 -0.110 0.000 1.113 81 V CA 1.425 63.686 62.300 -0.065 0.000 1.141 81 V CB -0.344 31.324 31.823 -0.257 0.000 0.873 81 V HN 0.069 nan 8.190 nan 0.000 0.486 82 S N 0.060 115.689 115.700 -0.118 0.000 2.327 82 S HA 0.329 4.799 4.470 -0.000 0.000 0.203 82 S C -1.655 172.887 174.600 -0.097 0.000 1.326 82 S CA -0.832 57.245 58.200 -0.206 0.000 1.248 82 S CB 0.913 63.922 63.200 -0.318 0.000 1.199 82 S HN 0.343 nan 8.310 nan 0.000 0.422 83 P HA -0.103 nan 4.420 nan 0.000 0.218 83 P C 1.202 178.493 177.300 -0.015 0.000 1.152 83 P CA 1.102 64.192 63.100 -0.016 0.000 0.826 83 P CB 0.105 31.817 31.700 0.019 0.000 0.790 84 Q N -0.148 119.637 119.800 -0.027 0.000 2.311 84 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 84 Q C 1.518 177.515 176.000 -0.005 0.000 0.954 84 Q CA 1.155 56.950 55.803 -0.014 0.000 0.885 84 Q CB -0.092 28.635 28.738 -0.018 0.000 0.963 84 Q HN 0.387 nan 8.270 nan 0.000 0.471 85 E N -0.304 119.885 120.200 -0.018 0.000 2.307 85 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 85 E C 0.800 177.444 176.600 0.073 0.000 0.975 85 E CA 0.611 57.038 56.400 0.046 0.000 0.878 85 E CB 0.334 30.075 29.700 0.068 0.000 0.845 85 E HN 0.364 nan 8.360 nan 0.000 0.488 86 G N -0.006 108.819 108.800 0.042 0.000 2.693 86 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.226 86 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.226 86 G C 1.035 175.986 174.900 0.086 0.000 1.354 86 G CA -0.417 44.711 45.100 0.047 0.000 0.873 86 G HN 0.240 nan 8.290 nan 0.000 0.562 87 C N 0.139 119.489 119.300 0.083 0.000 2.422 87 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 87 C C 3.172 178.274 174.990 0.187 0.000 1.305 87 C CA 2.335 61.434 59.018 0.135 0.000 1.757 87 C CB -1.641 26.163 27.740 0.107 0.000 1.962 87 C HN 1.186 nan 8.230 nan 0.000 0.499 88 T N -2.379 112.257 114.554 0.138 0.000 3.163 88 T HA -0.131 4.219 4.350 -0.000 0.000 0.260 88 T C 1.377 176.113 174.700 0.060 0.000 1.156 88 T CA 0.580 62.747 62.100 0.113 0.000 1.072 88 T CB -0.603 68.308 68.868 0.073 0.000 0.937 88 T HN 0.572 nan 8.240 nan 0.000 0.528 89 Y N 1.294 121.591 120.300 -0.004 0.000 2.224 89 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 89 Y C 2.190 178.027 175.900 -0.105 0.000 1.146 89 Y CA 0.570 58.639 58.100 -0.053 0.000 1.182 89 Y CB -0.407 38.018 38.460 -0.059 0.000 0.983 89 Y HN 0.387 nan 8.280 nan 0.000 0.524 90 C N -1.482 117.728 119.300 -0.150 0.000 2.935 90 C HA 0.261 4.721 4.460 -0.000 0.000 0.308 90 C C 0.277 175.153 174.990 -0.189 0.000 1.263 90 C CA -0.433 58.438 59.018 -0.245 0.000 1.738 90 C CB -0.722 26.858 27.740 -0.266 0.000 2.237 90 C HN 0.282 nan 8.230 nan 0.000 0.600 91 H N 1.440 120.534 119.070 0.040 0.000 2.472 91 H HA 0.291 4.847 4.556 -0.000 0.000 0.338 91 H C -1.044 174.279 175.328 -0.008 0.000 1.133 91 H CA -0.145 55.939 56.048 0.060 0.000 1.216 91 H CB 1.096 30.899 29.762 0.068 0.000 1.497 91 H HN 0.154 nan 8.280 nan 0.000 0.500 92 D N 1.954 122.424 120.400 0.117 0.000 2.382 92 D HA -0.057 4.583 4.640 -0.000 0.000 0.259 92 D C 1.243 177.579 176.300 0.060 0.000 1.224 92 D CA 0.388 54.417 54.000 0.050 0.000 0.894 92 D CB 0.528 41.331 40.800 0.006 0.000 1.127 92 D HN 0.579 nan 8.370 nan 0.000 0.487 93 E N 2.769 122.994 120.200 0.041 0.000 2.172 93 E HA -0.333 4.017 4.350 -0.000 0.000 0.213 93 E C 0.516 177.121 176.600 0.008 0.000 1.051 93 E CA 1.839 58.254 56.400 0.024 0.000 0.860 93 E CB 0.093 29.804 29.700 0.017 0.000 0.755 93 E HN 0.588 nan 8.360 nan 0.000 0.462 94 N N -0.699 118.004 118.700 0.006 0.000 2.184 94 N HA 0.052 4.792 4.740 -0.000 0.000 0.206 94 N C -0.759 174.749 175.510 -0.003 0.000 1.151 94 N CA -0.106 52.944 53.050 -0.000 0.000 0.878 94 N CB 0.820 39.308 38.487 0.001 0.000 1.014 94 N HN -0.065 nan 8.380 nan 0.000 0.512 95 N N 0.661 119.360 118.700 -0.002 0.000 2.629 95 N HA 0.171 4.911 4.740 -0.000 0.000 0.277 95 N C -0.272 175.244 175.510 0.009 0.000 1.188 95 N CA -0.232 52.816 53.050 -0.004 0.000 0.835 95 N CB 0.843 39.324 38.487 -0.011 0.000 1.420 95 N HN -0.092 nan 8.380 nan 0.000 0.542 96 L N 1.233 122.449 121.223 -0.012 0.000 2.478 96 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 96 L C 1.690 178.648 176.870 0.146 0.000 1.140 96 L CA 0.918 55.743 54.840 -0.026 0.000 0.842 96 L CB -0.097 41.823 42.059 -0.231 0.000 0.953 96 L HN 0.558 nan 8.230 nan 0.000 0.452 97 A N -1.029 121.825 122.820 0.057 0.000 2.238 97 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 97 A C 1.284 178.781 177.584 -0.145 0.000 1.179 97 A CA 0.033 52.095 52.037 0.042 0.000 0.827 97 A CB 0.001 19.024 19.000 0.039 0.000 0.856 97 A HN 0.228 nan 8.150 nan 0.000 0.488 98 S N 0.675 116.278 115.700 -0.162 0.000 2.516 98 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 98 S C 0.465 174.689 174.600 -0.627 0.000 1.286 98 S CA -0.200 57.842 58.200 -0.262 0.000 1.066 98 S CB 0.206 63.323 63.200 -0.138 0.000 0.884 98 S HN 0.509 nan 8.310 nan 0.000 0.491 99 E N 3.809 123.656 120.200 -0.590 0.000 2.394 99 E HA 0.168 4.518 4.350 -0.000 0.000 0.191 99 E C 1.616 178.055 176.600 -0.268 0.000 1.044 99 E CA 0.049 56.051 56.400 -0.663 0.000 0.939 99 E CB 0.034 29.542 29.700 -0.320 0.000 1.089 99 E HN 0.756 nan 8.360 nan 0.000 0.456 100 A N 1.827 124.516 122.820 -0.219 0.000 1.908 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 100 A C 1.122 178.670 177.584 -0.061 0.000 1.181 100 A CA 1.084 53.059 52.037 -0.103 0.000 0.627 100 A CB -0.035 18.914 19.000 -0.084 0.000 0.818 100 A HN 0.055 nan 8.150 nan 0.000 0.445 101 K N -0.060 120.285 120.400 -0.091 0.000 2.172 101 K HA 0.313 4.633 4.320 -0.000 0.000 0.276 101 K C 0.581 177.131 176.600 -0.085 0.000 1.013 101 K CA -0.074 56.146 56.287 -0.111 0.000 0.913 101 K CB 0.759 33.125 32.500 -0.223 0.000 1.055 101 K HN 0.492 nan 8.250 nan 0.000 0.461 102 Y N 1.629 121.909 120.300 -0.033 0.000 2.274 102 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 102 Y C -1.159 174.754 175.900 0.021 0.000 1.145 102 Y CA 0.374 58.479 58.100 0.008 0.000 1.203 102 Y CB -1.600 36.864 38.460 0.008 0.000 0.984 102 Y HN 0.463 nan 8.280 nan 0.000 0.533 103 P HA -0.225 nan 4.420 nan 0.000 0.217 103 P C 1.229 178.432 177.300 -0.161 0.000 1.148 103 P CA 1.885 64.708 63.100 -0.462 0.000 0.828 103 P CB -0.332 30.991 31.700 -0.629 0.000 0.783 104 Y N 0.888 121.034 120.300 -0.257 0.000 2.070 104 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 104 Y C 2.119 177.975 175.900 -0.073 0.000 1.148 104 Y CA 1.848 59.836 58.100 -0.188 0.000 1.125 104 Y CB -0.969 37.380 38.460 -0.186 0.000 0.975 104 Y HN -0.169 nan 8.280 nan 0.000 0.492 105 V N -2.938 117.114 119.914 0.229 0.000 2.453 105 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 105 V C 2.101 178.263 176.094 0.114 0.000 1.048 105 V CA 1.578 63.998 62.300 0.200 0.000 1.049 105 V CB -1.532 30.410 31.823 0.198 0.000 0.672 105 V HN 0.256 nan 8.190 nan 0.000 0.457 106 V N 1.537 121.527 119.914 0.128 0.000 2.255 106 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 106 V C 3.178 179.310 176.094 0.064 0.000 1.051 106 V CA 2.522 64.899 62.300 0.128 0.000 1.018 106 V CB -1.546 30.396 31.823 0.198 0.000 0.641 106 V HN 0.656 nan 8.190 nan 0.000 0.445 107 A N -0.497 122.317 122.820 -0.010 0.000 1.978 107 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 107 A C 2.428 179.968 177.584 -0.073 0.000 1.170 107 A CA 2.054 54.050 52.037 -0.069 0.000 0.636 107 A CB -0.599 18.304 19.000 -0.162 0.000 0.810 107 A HN 0.476 nan 8.150 nan 0.000 0.448 108 R N -0.957 119.490 120.500 -0.088 0.000 2.066 108 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 108 R C 2.411 178.736 176.300 0.041 0.000 1.131 108 R CA 1.675 57.747 56.100 -0.046 0.000 0.955 108 R CB -0.206 30.082 30.300 -0.020 0.000 0.851 108 R HN 0.399 nan 8.270 nan 0.000 0.432 109 R N 0.492 121.038 120.500 0.077 0.000 2.096 109 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 109 R C 2.118 178.512 176.300 0.156 0.000 1.127 109 R CA 1.547 57.728 56.100 0.133 0.000 0.968 109 R CB -0.312 30.072 30.300 0.140 0.000 0.861 109 R HN 0.218 nan 8.270 nan 0.000 0.440 110 M N -0.278 119.385 119.600 0.105 0.000 2.229 110 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 110 M C 2.069 178.403 176.300 0.057 0.000 1.063 110 M CA 1.254 56.604 55.300 0.085 0.000 1.114 110 M CB -0.460 32.182 32.600 0.070 0.000 1.387 110 M HN 0.190 nan 8.290 nan 0.000 0.420 111 L N -0.056 121.196 121.223 0.047 0.000 2.093 111 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 111 L C 2.364 179.278 176.870 0.072 0.000 1.085 111 L CA 1.240 56.107 54.840 0.046 0.000 0.755 111 L CB -0.347 41.729 42.059 0.029 0.000 0.904 111 L HN 0.349 nan 8.230 nan 0.000 0.435 112 E N -0.479 119.786 120.200 0.108 0.000 2.046 112 E HA -0.264 4.086 4.350 -0.000 0.000 0.190 112 E C 2.154 178.840 176.600 0.144 0.000 0.982 112 E CA 1.223 57.716 56.400 0.154 0.000 0.800 112 E CB -0.179 29.647 29.700 0.209 0.000 0.756 112 E HN 0.426 nan 8.360 nan 0.000 0.449 113 M N 1.081 120.738 119.600 0.094 0.000 2.073 113 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 113 M C 2.159 178.354 176.300 -0.175 0.000 1.070 113 M CA 1.875 57.000 55.300 -0.292 0.000 1.103 113 M CB -0.274 32.157 32.600 -0.282 0.000 1.321 113 M HN 0.029 nan 8.290 nan 0.000 0.405 114 T N 0.479 114.999 114.554 -0.056 0.000 2.720 114 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 114 T C 1.672 176.381 174.700 0.015 0.000 1.037 114 T CA 1.868 63.955 62.100 -0.022 0.000 1.144 114 T CB -0.398 68.472 68.868 0.003 0.000 0.864 114 T HN 0.491 nan 8.240 nan 0.000 0.444 115 R N 0.880 121.404 120.500 0.041 0.000 2.189 115 R HA 0.171 4.511 4.340 -0.000 0.000 0.223 115 R C 2.714 179.057 176.300 0.072 0.000 1.092 115 R CA 0.906 57.044 56.100 0.064 0.000 0.989 115 R CB -0.340 30.007 30.300 0.079 0.000 0.876 115 R HN 0.367 nan 8.270 nan 0.000 0.457 116 A N 1.292 124.152 122.820 0.066 0.000 1.855 116 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 116 A C 2.110 179.795 177.584 0.167 0.000 1.191 116 A CA 1.084 53.185 52.037 0.107 0.000 0.613 116 A CB -0.422 18.634 19.000 0.092 0.000 0.829 116 A HN 0.154 nan 8.150 nan 0.000 0.442 117 I N 0.400 121.049 120.570 0.132 0.000 2.194 117 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 117 I C 1.857 178.091 176.117 0.195 0.000 1.093 117 I CA 1.368 62.794 61.300 0.210 0.000 1.355 117 I CB -0.348 37.688 38.000 0.060 0.000 1.046 117 I HN 0.321 nan 8.210 nan 0.000 0.413 118 N N -0.353 118.414 118.700 0.112 0.000 2.446 118 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 118 N C 1.648 177.200 175.510 0.070 0.000 1.054 118 N CA 1.174 54.276 53.050 0.087 0.000 0.905 118 N CB 0.062 38.589 38.487 0.067 0.000 0.973 118 N HN 0.362 nan 8.380 nan 0.000 0.448 119 T N 0.031 114.625 114.554 0.066 0.000 3.021 119 T HA 0.130 4.480 4.350 -0.000 0.000 0.245 119 T C 1.348 176.036 174.700 -0.021 0.000 1.028 119 T CA 0.427 62.544 62.100 0.027 0.000 1.139 119 T CB 0.223 69.109 68.868 0.031 0.000 0.884 119 T HN 0.088 nan 8.240 nan 0.000 0.457 120 N N -0.551 118.127 118.700 -0.035 0.000 2.250 120 N HA 0.155 4.895 4.740 -0.000 0.000 0.190 120 N C -0.395 174.823 175.510 -0.486 0.000 1.116 120 N CA 0.145 53.045 53.050 -0.250 0.000 0.881 120 N CB 0.350 38.672 38.487 -0.274 0.000 1.006 120 N HN 0.455 nan 8.380 nan 0.000 0.491 121 W N 0.647 121.962 121.300 0.025 0.000 1.658 121 W HA 0.210 4.870 4.660 -0.000 0.000 0.325 121 W C 1.121 177.648 176.519 0.013 0.000 0.833 121 W CA -0.414 56.957 57.345 0.044 0.000 2.665 121 W CB -0.068 29.448 29.460 0.094 0.000 1.615 121 W HN -0.065 nan 8.180 nan 0.000 0.589 122 T N -3.103 111.498 114.554 0.079 0.000 2.929 122 T HA -0.222 4.128 4.350 -0.000 0.000 0.271 122 T C 1.619 176.298 174.700 -0.035 0.000 1.085 122 T CA 1.050 63.163 62.100 0.020 0.000 1.125 122 T CB 0.168 69.015 68.868 -0.035 0.000 0.874 122 T HN 0.140 nan 8.240 nan 0.000 0.494 123 Q N -0.037 119.687 119.800 -0.125 0.000 2.291 123 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 123 Q C 1.869 177.835 176.000 -0.056 0.000 0.970 123 Q CA 1.382 56.975 55.803 -0.351 0.000 0.876 123 Q CB -0.170 27.894 28.738 -1.123 0.000 0.935 123 Q HN 0.744 nan 8.270 nan 0.000 0.455 124 H N -0.322 118.828 119.070 0.134 0.000 2.355 124 H HA -0.007 4.548 4.556 -0.000 0.000 0.312 124 H C 1.798 177.211 175.328 0.142 0.000 1.051 124 H CA 1.525 57.703 56.048 0.216 0.000 1.389 124 H CB 0.248 30.171 29.762 0.268 0.000 1.455 124 H HN 0.040 nan 8.280 nan 0.000 0.575 125 V N -2.054 117.892 119.914 0.053 0.000 3.354 125 V HA 0.460 4.580 4.120 -0.000 0.000 0.258 125 V C 1.515 177.601 176.094 -0.013 0.000 1.159 125 V CA 0.692 62.988 62.300 -0.006 0.000 1.125 125 V CB -0.737 31.137 31.823 0.084 0.000 0.774 125 V HN 0.711 nan 8.190 nan 0.000 0.464 126 A N 1.026 123.845 122.820 -0.002 0.000 5.471 126 A HA -0.326 3.994 4.320 -0.000 0.000 0.292 126 A C 1.134 178.720 177.584 0.002 0.000 2.024 126 A CA 1.663 53.692 52.037 -0.014 0.000 0.716 126 A CB -1.800 17.184 19.000 -0.026 0.000 1.221 126 A HN 0.578 nan 8.150 nan 0.000 0.364 127 Q N -0.279 119.522 119.800 0.003 0.000 2.220 127 Q HA 0.183 4.523 4.340 -0.000 0.000 0.205 127 Q C 1.467 177.480 176.000 0.022 0.000 0.865 127 Q CA 0.997 56.807 55.803 0.013 0.000 0.960 127 Q CB 0.372 29.116 28.738 0.010 0.000 1.097 127 Q HN 0.790 nan 8.270 nan 0.000 0.493 128 T N -0.542 114.023 114.554 0.018 0.000 2.901 128 T HA 0.194 4.543 4.350 -0.000 0.000 0.252 128 T C 0.852 175.574 174.700 0.036 0.000 1.035 128 T CA 0.912 63.028 62.100 0.027 0.000 1.142 128 T CB -0.025 68.851 68.868 0.012 0.000 0.869 128 T HN 0.570 nan 8.240 nan 0.000 0.442 129 G N 1.237 110.053 108.800 0.027 0.000 2.888 129 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.441 129 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.441 129 G C -0.230 174.680 174.900 0.016 0.000 1.461 129 G CA -0.425 44.696 45.100 0.034 0.000 0.897 129 G HN 1.174 nan 8.290 nan 0.000 0.547 130 V N -2.568 117.347 119.914 0.001 0.000 3.046 130 V HA 1.036 5.156 4.120 -0.000 0.000 0.316 130 V C 0.469 176.511 176.094 -0.087 0.000 1.104 130 V CA 0.565 62.836 62.300 -0.048 0.000 1.006 130 V CB 1.829 33.614 31.823 -0.063 0.000 1.058 130 V HN 2.358 nan 8.190 nan 0.000 0.440 131 T N -2.044 112.388 114.554 -0.203 0.000 2.864 131 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 131 T C 0.923 175.383 174.700 -0.399 0.000 1.082 131 T CA 0.119 61.971 62.100 -0.413 0.000 1.009 131 T CB 0.976 69.297 68.868 -0.911 0.000 1.234 131 T HN 0.933 nan 8.240 nan 0.000 0.526 132 C N -0.368 118.693 119.300 -0.398 0.000 2.410 132 C HA -0.043 4.417 4.460 -0.000 0.000 0.281 132 C C 2.185 177.096 174.990 -0.131 0.000 1.318 132 C CA 0.585 59.538 59.018 -0.108 0.000 1.776 132 C CB -2.000 25.797 27.740 0.095 0.000 1.942 132 C HN 0.854 nan 8.230 nan 0.000 0.508 133 Y N 2.373 122.299 120.300 -0.623 0.000 2.293 133 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 133 Y C 2.517 178.175 175.900 -0.403 0.000 1.137 133 Y CA 1.934 59.745 58.100 -0.482 0.000 1.202 133 Y CB -0.674 37.334 38.460 -0.754 0.000 0.990 133 Y HN 0.304 nan 8.280 nan 0.000 0.537 134 T N -0.721 113.607 114.554 -0.377 0.000 2.653 134 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 134 T C 1.915 176.437 174.700 -0.297 0.000 1.035 134 T CA 1.818 63.718 62.100 -0.332 0.000 1.154 134 T CB -0.925 67.802 68.868 -0.234 0.000 0.862 134 T HN 0.493 nan 8.240 nan 0.000 0.441 135 C N -0.155 119.002 119.300 -0.239 0.000 2.541 135 C HA 0.152 4.612 4.460 -0.000 0.000 0.284 135 C C 2.603 177.407 174.990 -0.309 0.000 1.341 135 C CA -0.344 58.529 59.018 -0.242 0.000 1.732 135 C CB -0.992 26.606 27.740 -0.236 0.000 2.126 135 C HN 0.604 nan 8.230 nan 0.000 0.505 136 H N 0.836 119.765 119.070 -0.235 0.000 2.395 136 H HA 0.012 4.567 4.556 -0.000 0.000 0.299 136 H C 0.556 175.705 175.328 -0.297 0.000 1.070 136 H CA 0.868 56.794 56.048 -0.202 0.000 1.356 136 H CB -0.030 29.666 29.762 -0.111 0.000 1.401 136 H HN 0.300 nan 8.280 nan 0.000 0.524 137 R N -0.506 119.701 120.500 -0.487 0.000 3.416 137 R HA -0.166 4.174 4.340 -0.000 0.000 0.263 137 R C 1.011 177.172 176.300 -0.231 0.000 1.053 137 R CA 0.759 56.393 56.100 -0.776 0.000 0.705 137 R CB -2.762 27.252 30.300 -0.478 0.000 1.124 137 R HN 0.796 nan 8.270 nan 0.000 0.444 138 G N -1.119 107.688 108.800 0.012 0.000 2.153 138 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 138 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 138 G C 0.185 175.108 174.900 0.038 0.000 0.994 138 G CA 1.109 46.292 45.100 0.138 0.000 0.698 138 G HN 1.038 nan 8.290 nan 0.000 0.521 139 T N -4.117 110.446 114.554 0.016 0.000 2.903 139 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 139 T C -1.601 173.134 174.700 0.057 0.000 1.093 139 T CA -1.134 60.955 62.100 -0.018 0.000 1.002 139 T CB 3.195 72.041 68.868 -0.036 0.000 1.127 139 T HN -0.141 nan 8.240 nan 0.000 0.488 140 P HA 0.025 nan 4.420 nan 0.000 0.215 140 P C 0.451 177.892 177.300 0.235 0.000 1.157 140 P CA 0.274 63.391 63.100 0.029 0.000 0.868 140 P CB 0.008 31.576 31.700 -0.219 0.000 0.788 141 L N 1.231 122.510 121.223 0.095 0.000 2.325 141 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 141 L C -2.471 174.355 176.870 -0.073 0.000 1.089 141 L CA -2.749 52.110 54.840 0.032 0.000 0.836 141 L CB -0.183 41.889 42.059 0.022 0.000 1.184 141 L HN -0.159 nan 8.230 nan 0.000 0.444 142 P HA 0.088 nan 4.420 nan 0.000 0.265 142 P C -2.188 174.976 177.300 -0.227 0.000 1.193 142 P CA -1.037 61.872 63.100 -0.318 0.000 0.765 142 P CB -0.032 31.387 31.700 -0.468 0.000 0.823 143 P HA -0.119 nan 4.420 nan 0.000 0.222 143 P C -0.446 176.520 177.300 -0.557 0.000 1.147 143 P CA 1.555 64.416 63.100 -0.398 0.000 0.790 143 P CB 0.071 31.493 31.700 -0.463 0.000 0.780 144 Y N 0.545 120.767 120.300 -0.130 0.000 2.526 144 Y HA 0.365 4.915 4.550 -0.000 0.000 0.328 144 Y C 0.483 176.285 175.900 -0.162 0.000 0.995 144 Y CA -1.077 56.953 58.100 -0.117 0.000 1.304 144 Y CB 1.458 39.863 38.460 -0.092 0.000 1.096 144 Y HN -0.228 nan 8.280 nan 0.000 0.499 145 V N -0.110 119.759 119.914 -0.076 0.000 3.141 145 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 145 V C -0.932 174.962 176.094 -0.334 0.000 1.157 145 V CA -1.216 60.952 62.300 -0.221 0.000 1.041 145 V CB 2.491 34.149 31.823 -0.275 0.000 1.071 145 V HN 0.416 nan 8.190 nan 0.000 0.441 146 R N 0.290 120.448 120.500 -0.570 0.000 2.686 146 R HA 0.722 5.061 4.340 -0.000 0.000 0.286 146 R C -1.495 174.317 176.300 -0.813 0.000 0.969 146 R CA -0.701 54.920 56.100 -0.798 0.000 0.898 146 R CB 1.484 30.856 30.300 -1.547 0.000 1.183 146 R HN 0.848 nan 8.270 nan 0.000 0.456 147 Y N 1.364 121.469 120.300 -0.324 0.000 2.612 147 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 147 Y C 1.330 177.235 175.900 0.009 0.000 1.227 147 Y CA -0.665 57.362 58.100 -0.121 0.000 1.356 147 Y CB 0.797 39.207 38.460 -0.084 0.000 1.534 147 Y HN 0.352 nan 8.280 nan 0.000 0.576 148 L N 0.443 121.828 121.223 0.270 0.000 2.627 148 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 148 L C -0.532 176.426 176.870 0.146 0.000 1.144 148 L CA 0.718 55.690 54.840 0.219 0.000 0.892 148 L CB -0.544 41.600 42.059 0.142 0.000 1.039 148 L HN 0.591 nan 8.230 nan 0.000 0.442 149 E N -0.707 119.572 120.200 0.130 0.000 2.312 149 E HA 0.379 4.728 4.350 -0.000 0.000 0.267 149 E C -2.506 174.106 176.600 0.021 0.000 0.894 149 E CA -2.353 54.096 56.400 0.081 0.000 0.773 149 E CB 1.305 31.039 29.700 0.057 0.000 1.241 149 E HN -0.197 nan 8.360 nan 0.000 0.432 150 P HA -0.001 nan 4.420 nan 0.000 0.265 150 P C -0.921 176.344 177.300 -0.059 0.000 1.193 150 P CA 0.088 63.112 63.100 -0.127 0.000 0.765 150 P CB 0.454 32.064 31.700 -0.150 0.000 0.823 151 T N 0.843 115.356 114.554 -0.068 0.000 2.916 151 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 151 T C -0.917 173.768 174.700 -0.025 0.000 1.055 151 T CA -0.802 61.282 62.100 -0.028 0.000 1.009 151 T CB 1.162 70.044 68.868 0.022 0.000 1.118 151 T HN 0.070 nan 8.240 nan 0.000 0.497 152 L N 1.412 122.620 121.223 -0.025 0.000 2.424 152 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 152 L C -2.571 174.288 176.870 -0.018 0.000 0.995 152 L CA -2.236 52.592 54.840 -0.019 0.000 0.821 152 L CB 1.987 44.023 42.059 -0.038 0.000 1.383 152 L HN 0.503 nan 8.230 nan 0.000 0.410 153 P HA 0.184 nan 4.420 nan 0.000 0.270 153 P C 1.027 178.340 177.300 0.022 0.000 1.223 153 P CA -0.149 62.954 63.100 0.005 0.000 0.785 153 P CB 0.595 32.295 31.700 -0.000 0.000 0.923 154 L N -0.411 120.859 121.223 0.078 0.000 2.046 154 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 154 L C 1.317 178.236 176.870 0.082 0.000 1.077 154 L CA 1.255 56.195 54.840 0.166 0.000 0.747 154 L CB -0.642 41.587 42.059 0.282 0.000 0.896 154 L HN 0.471 nan 8.230 nan 0.000 0.432 155 N N 1.467 120.135 118.700 -0.053 0.000 2.401 155 N HA -0.046 4.694 4.740 -0.000 0.000 0.255 155 N C 0.500 175.863 175.510 -0.245 0.000 1.110 155 N CA -0.059 52.717 53.050 -0.457 0.000 0.949 155 N CB 0.733 38.997 38.487 -0.372 0.000 1.110 155 N HN 0.191 nan 8.380 nan 0.000 0.490 156 N N 3.566 122.113 118.700 -0.255 0.000 2.521 156 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 156 N C 0.778 176.220 175.510 -0.114 0.000 1.146 156 N CA 0.695 53.666 53.050 -0.131 0.000 0.893 156 N CB -0.036 38.396 38.487 -0.091 0.000 0.975 156 N HN 0.466 nan 8.380 nan 0.000 0.451 157 R N -0.249 120.159 120.500 -0.154 0.000 2.280 157 R HA 0.090 4.429 4.340 -0.000 0.000 0.207 157 R C -0.031 176.228 176.300 -0.068 0.000 1.043 157 R CA 0.507 56.545 56.100 -0.103 0.000 1.006 157 R CB -0.056 30.175 30.300 -0.115 0.000 0.885 157 R HN 0.507 nan 8.270 nan 0.000 0.467 158 E N 0.578 120.737 120.200 -0.068 0.000 2.283 158 E HA 0.095 4.445 4.350 -0.000 0.000 0.267 158 E C -0.403 176.181 176.600 -0.027 0.000 1.045 158 E CA -0.381 55.997 56.400 -0.037 0.000 0.884 158 E CB 1.311 30.994 29.700 -0.028 0.000 1.106 158 E HN 0.008 nan 8.360 nan 0.000 0.408 159 T N 0.221 114.766 114.554 -0.014 0.000 2.744 159 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 159 T C -2.406 172.292 174.700 -0.003 0.000 0.957 159 T CA -2.077 60.018 62.100 -0.008 0.000 1.002 159 T CB 0.899 69.766 68.868 -0.002 0.000 0.919 159 T HN 0.093 nan 8.240 nan 0.000 0.468 160 P HA 0.180 nan 4.420 nan 0.000 0.268 160 P C 0.711 178.018 177.300 0.012 0.000 1.205 160 P CA -0.234 62.864 63.100 -0.004 0.000 0.771 160 P CB 0.357 32.050 31.700 -0.012 0.000 0.858 161 T N -1.574 112.988 114.554 0.013 0.000 2.754 161 T HA 0.029 4.379 4.350 -0.000 0.000 0.286 161 T C 1.267 175.999 174.700 0.053 0.000 0.997 161 T CA -0.062 62.060 62.100 0.036 0.000 0.982 161 T CB 0.309 69.194 68.868 0.028 0.000 1.027 161 T HN 0.474 nan 8.240 nan 0.000 0.529 162 H N -0.288 118.775 119.070 -0.010 0.000 2.293 162 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 162 H C 1.944 177.266 175.328 -0.011 0.000 1.082 162 H CA 2.076 58.117 56.048 -0.011 0.000 1.308 162 H CB -0.150 29.607 29.762 -0.009 0.000 1.375 162 H HN 0.426 nan 8.280 nan 0.000 0.495 163 V N 1.348 121.156 119.914 -0.176 0.000 2.392 163 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 163 V C 2.136 178.147 176.094 -0.138 0.000 1.059 163 V CA 2.056 64.242 62.300 -0.191 0.000 1.051 163 V CB -0.546 31.232 31.823 -0.075 0.000 0.658 163 V HN 0.455 nan 8.190 nan 0.000 0.455 164 E N -0.148 120.000 120.200 -0.087 0.000 2.268 164 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 164 E C 0.980 177.537 176.600 -0.072 0.000 0.995 164 E CA 0.082 56.443 56.400 -0.066 0.000 0.836 164 E CB -0.009 29.667 29.700 -0.040 0.000 0.763 164 E HN 0.570 nan 8.360 nan 0.000 0.491 165 R N 1.052 121.495 120.500 -0.094 0.000 2.522 165 R HA 0.004 4.344 4.340 -0.000 0.000 0.284 165 R C 1.149 177.396 176.300 -0.090 0.000 1.032 165 R CA -0.268 55.782 56.100 -0.084 0.000 1.049 165 R CB 0.964 31.221 30.300 -0.072 0.000 0.956 165 R HN 0.016 nan 8.270 nan 0.000 0.422 166 V N 3.431 123.300 119.914 -0.076 0.000 2.867 166 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 166 V C 1.295 177.351 176.094 -0.063 0.000 1.099 166 V CA 1.946 64.209 62.300 -0.062 0.000 1.122 166 V CB -0.233 31.539 31.823 -0.085 0.000 0.708 166 V HN 0.708 nan 8.190 nan 0.000 0.490 167 E N -0.473 119.682 120.200 -0.075 0.000 2.158 167 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 167 E C 1.052 177.604 176.600 -0.079 0.000 0.982 167 E CA 0.681 57.040 56.400 -0.068 0.000 0.823 167 E CB -0.189 29.482 29.700 -0.049 0.000 0.766 167 E HN 0.499 nan 8.360 nan 0.000 0.468 168 T N 2.409 116.887 114.554 -0.126 0.000 2.775 168 T HA 0.087 4.437 4.350 -0.000 0.000 0.281 168 T C 0.883 175.524 174.700 -0.098 0.000 0.908 168 T CA -0.131 61.863 62.100 -0.176 0.000 1.123 168 T CB 0.415 69.055 68.868 -0.380 0.000 0.879 168 T HN 0.088 nan 8.240 nan 0.000 0.547 169 R N 1.936 122.395 120.500 -0.068 0.000 2.120 169 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 169 R C 2.541 178.837 176.300 -0.006 0.000 1.123 169 R CA 1.433 57.507 56.100 -0.044 0.000 0.975 169 R CB -0.442 29.820 30.300 -0.062 0.000 0.866 169 R HN 0.704 nan 8.270 nan 0.000 0.446 170 S N -0.173 115.513 115.700 -0.024 0.000 2.507 170 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 170 S C 1.707 176.306 174.600 -0.002 0.000 0.988 170 S CA 0.829 59.024 58.200 -0.007 0.000 0.944 170 S CB 0.079 63.270 63.200 -0.014 0.000 0.762 170 S HN 0.409 nan 8.310 nan 0.000 0.526 171 G N -0.482 108.310 108.800 -0.014 0.000 3.337 171 G HA2 0.168 4.128 3.960 -0.000 0.000 0.246 171 G HA3 0.168 4.128 3.960 -0.000 0.000 0.246 171 G C 0.643 175.545 174.900 0.003 0.000 1.131 171 G CA -0.269 44.816 45.100 -0.026 0.000 0.773 171 G HN 0.432 nan 8.290 nan 0.000 0.544 172 Y N 1.235 121.487 120.300 -0.080 0.000 2.114 172 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 172 Y C 2.575 178.430 175.900 -0.074 0.000 1.143 172 Y CA 1.629 59.682 58.100 -0.077 0.000 1.135 172 Y CB -0.313 38.102 38.460 -0.075 0.000 0.980 172 Y HN 0.039 nan 8.280 nan 0.000 0.499 173 V N -0.735 119.082 119.914 -0.162 0.000 2.392 173 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 173 V C 2.353 178.304 176.094 -0.239 0.000 1.059 173 V CA 1.765 63.924 62.300 -0.235 0.000 1.051 173 V CB -0.896 30.881 31.823 -0.077 0.000 0.658 173 V HN 0.362 nan 8.190 nan 0.000 0.455 174 V N -0.458 119.351 119.914 -0.175 0.000 2.453 174 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 174 V C 2.543 178.505 176.094 -0.219 0.000 1.048 174 V CA 1.746 63.939 62.300 -0.178 0.000 1.049 174 V CB -0.765 30.986 31.823 -0.119 0.000 0.672 174 V HN 0.449 nan 8.190 nan 0.000 0.457 175 R N -0.616 119.751 120.500 -0.222 0.000 2.096 175 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 175 R C 2.208 178.363 176.300 -0.241 0.000 1.127 175 R CA 1.371 57.348 56.100 -0.206 0.000 0.968 175 R CB -0.427 29.771 30.300 -0.170 0.000 0.861 175 R HN 0.331 nan 8.270 nan 0.000 0.440 176 L N 0.363 121.356 121.223 -0.384 0.000 2.072 176 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 176 L C 2.207 178.973 176.870 -0.174 0.000 1.079 176 L CA 1.671 56.322 54.840 -0.314 0.000 0.752 176 L CB -0.751 41.004 42.059 -0.505 0.000 0.906 176 L HN 0.082 nan 8.230 nan 0.000 0.436 177 A N -0.739 121.945 122.820 -0.226 0.000 1.933 177 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 177 A C 2.150 179.542 177.584 -0.319 0.000 1.175 177 A CA 1.477 53.377 52.037 -0.228 0.000 0.628 177 A CB -0.412 18.445 19.000 -0.237 0.000 0.814 177 A HN 0.386 nan 8.150 nan 0.000 0.444 178 K N -1.712 118.469 120.400 -0.365 0.000 2.365 178 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 178 K C 1.555 178.073 176.600 -0.138 0.000 1.045 178 K CA 0.865 56.908 56.287 -0.407 0.000 0.962 178 K CB -0.284 32.020 32.500 -0.326 0.000 0.759 178 K HN 0.651 nan 8.250 nan 0.000 0.469 179 Y N 2.239 122.431 120.300 -0.179 0.000 2.475 179 Y HA -0.089 4.460 4.550 -0.000 0.000 0.289 179 Y C 1.362 177.211 175.900 -0.085 0.000 1.121 179 Y CA 1.049 59.086 58.100 -0.105 0.000 1.257 179 Y CB 0.305 38.718 38.460 -0.078 0.000 1.026 179 Y HN 0.003 nan 8.280 nan 0.000 0.555 180 T N -2.598 111.885 114.554 -0.118 0.000 3.313 180 T HA 0.580 4.930 4.350 -0.000 0.000 0.263 180 T C 0.677 175.295 174.700 -0.137 0.000 0.983 180 T CA -0.136 61.870 62.100 -0.156 0.000 0.963 180 T CB -0.398 68.416 68.868 -0.090 0.000 1.141 180 T HN 0.465 nan 8.240 nan 0.000 0.526 181 A N 0.659 123.419 122.820 -0.099 0.000 2.822 181 A HA -0.222 4.098 4.320 -0.000 0.000 0.287 181 A C 0.814 178.508 177.584 0.183 0.000 1.479 181 A CA 0.954 53.008 52.037 0.030 0.000 0.779 181 A CB -2.844 16.128 19.000 -0.048 0.000 1.022 181 A HN 1.246 nan 8.150 nan 0.000 0.532 182 Y N -2.794 117.452 120.300 -0.090 0.000 4.879 182 Y HA -0.282 4.268 4.550 -0.000 0.000 0.247 182 Y C 1.159 177.018 175.900 -0.068 0.000 0.985 182 Y CA 1.813 59.870 58.100 -0.071 0.000 2.000 182 Y CB -2.278 36.145 38.460 -0.063 0.000 1.519 182 Y HN 1.662 nan 8.280 nan 0.000 0.613 183 S N -0.053 115.656 115.700 0.016 0.000 2.645 183 S HA 0.721 5.191 4.470 -0.000 0.000 0.266 183 S C 1.131 175.716 174.600 -0.025 0.000 1.258 183 S CA -0.273 57.916 58.200 -0.019 0.000 0.990 183 S CB 1.944 65.074 63.200 -0.117 0.000 0.967 183 S HN 0.695 nan 8.310 nan 0.000 0.556 184 A N 0.722 123.545 122.820 0.004 0.000 2.379 184 A HA 0.394 4.714 4.320 -0.000 0.000 0.236 184 A C 0.512 178.106 177.584 0.016 0.000 1.272 184 A CA -0.506 51.532 52.037 0.001 0.000 0.886 184 A CB -0.751 18.265 19.000 0.027 0.000 0.962 184 A HN 0.771 nan 8.150 nan 0.000 0.504 185 L N 1.398 122.644 121.223 0.039 0.000 2.562 185 L HA 0.002 4.342 4.340 -0.000 0.000 0.271 185 L C 1.153 178.068 176.870 0.075 0.000 1.167 185 L CA -0.115 54.815 54.840 0.149 0.000 0.917 185 L CB 0.071 42.221 42.059 0.151 0.000 1.187 185 L HN 0.421 nan 8.230 nan 0.000 0.482 186 N N 3.713 122.360 118.700 -0.087 0.000 2.652 186 N HA 0.043 4.783 4.740 -0.000 0.000 0.259 186 N C -1.315 173.753 175.510 -0.736 0.000 1.240 186 N CA -0.026 52.792 53.050 -0.388 0.000 0.951 186 N CB 0.057 38.279 38.487 -0.440 0.000 1.281 186 N HN 0.393 nan 8.380 nan 0.000 0.507 187 Y N -0.886 119.417 120.300 0.004 0.000 2.524 187 Y HA 0.216 4.766 4.550 -0.000 0.000 0.347 187 Y C -0.479 175.456 175.900 0.059 0.000 1.005 187 Y CA -1.382 56.737 58.100 0.033 0.000 1.025 187 Y CB 1.311 39.808 38.460 0.061 0.000 1.275 187 Y HN -0.009 nan 8.280 nan 0.000 0.460 188 D N 4.083 124.591 120.400 0.179 0.000 2.443 188 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 188 D C -1.917 174.501 176.300 0.198 0.000 1.097 188 D CA -2.667 51.432 54.000 0.166 0.000 0.865 188 D CB 1.440 42.291 40.800 0.084 0.000 1.034 188 D HN 0.159 nan 8.370 nan 0.000 0.511 189 P HA -0.099 nan 4.420 nan 0.000 0.230 189 P C 1.257 178.746 177.300 0.316 0.000 1.158 189 P CA 0.284 63.624 63.100 0.400 0.000 0.769 189 P CB 0.080 32.041 31.700 0.434 0.000 0.807 190 F N 2.445 122.516 119.950 0.203 0.000 2.074 190 F HA -0.131 4.396 4.527 -0.000 0.000 0.293 190 F C 2.278 178.079 175.800 0.002 0.000 1.116 190 F CA 2.368 60.427 58.000 0.097 0.000 1.212 190 F CB -1.210 37.748 39.000 -0.069 0.000 0.998 190 F HN -0.072 nan 8.300 nan 0.000 0.471 191 T N -1.320 113.011 114.554 -0.372 0.000 2.915 191 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 191 T C 2.023 176.506 174.700 -0.360 0.000 1.071 191 T CA 1.520 63.384 62.100 -0.393 0.000 1.132 191 T CB -0.577 68.222 68.868 -0.116 0.000 0.878 191 T HN 0.366 nan 8.240 nan 0.000 0.479 192 M N -0.485 118.902 119.600 -0.356 0.000 2.156 192 M HA 0.175 4.655 4.480 -0.000 0.000 0.264 192 M C 1.527 177.367 176.300 -0.767 0.000 1.067 192 M CA 1.624 56.567 55.300 -0.595 0.000 1.131 192 M CB -0.181 31.945 32.600 -0.791 0.000 1.368 192 M HN 0.252 nan 8.290 nan 0.000 0.416 193 F N -1.104 118.760 119.950 -0.143 0.000 2.592 193 F HA 0.205 4.732 4.527 -0.000 0.000 0.280 193 F C 1.785 177.471 175.800 -0.190 0.000 1.083 193 F CA 0.397 58.318 58.000 -0.131 0.000 1.365 193 F CB -0.049 38.906 39.000 -0.075 0.000 1.100 193 F HN -0.099 nan 8.300 nan 0.000 0.633 194 L N -0.953 120.183 121.223 -0.144 0.000 2.515 194 L HA 0.273 4.613 4.340 -0.000 0.000 0.223 194 L C 2.345 179.029 176.870 -0.310 0.000 1.079 194 L CA 0.700 55.439 54.840 -0.168 0.000 0.857 194 L CB -0.495 41.562 42.059 -0.003 0.000 1.050 194 L HN 0.056 nan 8.230 nan 0.000 0.476 195 A N 0.981 123.430 122.820 -0.617 0.000 2.014 195 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 195 A C 0.742 178.203 177.584 -0.204 0.000 1.163 195 A CA 1.595 53.352 52.037 -0.466 0.000 0.652 195 A CB -0.472 18.178 19.000 -0.583 0.000 0.808 195 A HN 0.663 nan 8.150 nan 0.000 0.449 196 N N -2.163 116.425 118.700 -0.187 0.000 3.277 196 N HA 0.296 5.036 4.740 -0.000 0.000 0.278 196 N C -1.274 174.186 175.510 -0.085 0.000 1.544 196 N CA -0.113 52.873 53.050 -0.106 0.000 0.869 196 N CB 0.151 38.582 38.487 -0.094 0.000 1.584 196 N HN -0.050 nan 8.380 nan 0.000 0.564 197 D N -1.518 118.850 120.400 -0.053 0.000 2.525 197 D HA 0.214 4.854 4.640 -0.000 0.000 0.229 197 D C 0.145 176.432 176.300 -0.022 0.000 1.202 197 D CA -0.173 53.806 54.000 -0.034 0.000 0.828 197 D CB 0.160 40.948 40.800 -0.021 0.000 1.008 197 D HN 0.575 nan 8.370 nan 0.000 0.493 198 K N -0.019 120.356 120.400 -0.041 0.000 2.116 198 K HA 0.101 4.420 4.320 -0.000 0.000 0.203 198 K C 0.921 177.509 176.600 -0.020 0.000 1.052 198 K CA 0.465 56.731 56.287 -0.035 0.000 0.952 198 K CB 0.391 32.856 32.500 -0.058 0.000 0.729 198 K HN 0.006 nan 8.250 nan 0.000 0.446 199 R N 0.750 121.235 120.500 -0.025 0.000 2.573 199 R HA 0.176 4.516 4.340 -0.000 0.000 0.272 199 R C -0.477 175.922 176.300 0.166 0.000 1.009 199 R CA -0.589 55.529 56.100 0.031 0.000 1.059 199 R CB 1.165 31.398 30.300 -0.113 0.000 1.112 199 R HN -0.121 nan 8.270 nan 0.000 0.517 200 Q N 0.931 120.849 119.800 0.196 0.000 2.293 200 Q HA 0.211 4.551 4.340 -0.000 0.000 0.261 200 Q C -0.244 175.884 176.000 0.212 0.000 0.960 200 Q CA -0.247 55.658 55.803 0.170 0.000 0.882 200 Q CB 1.984 30.787 28.738 0.109 0.000 1.275 200 Q HN 0.479 nan 8.270 nan 0.000 0.445 201 V N 3.338 123.294 119.914 0.071 0.000 2.649 201 V HA 0.043 4.163 4.120 -0.000 0.000 0.248 201 V C 0.643 176.696 176.094 -0.069 0.000 1.054 201 V CA 1.021 63.222 62.300 -0.165 0.000 1.073 201 V CB -0.352 31.307 31.823 -0.274 0.000 0.699 201 V HN 0.663 nan 8.190 nan 0.000 0.463 202 R N 0.525 121.043 120.500 0.030 0.000 2.442 202 R HA 0.240 4.579 4.340 -0.000 0.000 0.291 202 R C 0.561 176.886 176.300 0.042 0.000 1.069 202 R CA 0.372 56.502 56.100 0.051 0.000 1.022 202 R CB 1.054 31.417 30.300 0.104 0.000 0.976 202 R HN 0.329 nan 8.270 nan 0.000 0.443 203 V N -0.690 119.237 119.914 0.021 0.000 3.485 203 V HA 0.167 4.287 4.120 -0.000 0.000 0.280 203 V C 0.351 176.454 176.094 0.014 0.000 1.495 203 V CA -0.314 61.997 62.300 0.018 0.000 1.018 203 V CB 0.781 32.604 31.823 0.000 0.000 0.818 203 V HN 0.277 nan 8.190 nan 0.000 0.436 204 V N 3.159 123.084 119.914 0.018 0.000 2.465 204 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 204 V C -1.922 174.188 176.094 0.028 0.000 1.045 204 V CA -1.349 60.961 62.300 0.017 0.000 0.938 204 V CB 0.848 32.685 31.823 0.023 0.000 0.986 204 V HN 0.354 nan 8.190 nan 0.000 0.467 205 P HA 0.219 nan 4.420 nan 0.000 0.272 205 P C -0.064 177.251 177.300 0.025 0.000 1.230 205 P CA -0.296 62.816 63.100 0.022 0.000 0.788 205 P CB 0.463 32.171 31.700 0.013 0.000 0.949 206 Q N -0.376 119.440 119.800 0.026 0.000 2.155 206 Q HA 0.143 4.483 4.340 -0.000 0.000 0.220 206 Q C -0.029 175.982 176.000 0.018 0.000 0.819 206 Q CA 0.239 56.059 55.803 0.028 0.000 1.032 206 Q CB 0.455 29.215 28.738 0.037 0.000 1.151 206 Q HN 0.625 nan 8.270 nan 0.000 0.487 207 T N -4.377 110.185 114.554 0.013 0.000 2.893 207 T HA 0.665 5.015 4.350 -0.000 0.000 0.291 207 T C 0.994 175.696 174.700 0.004 0.000 1.028 207 T CA -0.190 61.915 62.100 0.007 0.000 0.995 207 T CB 2.033 70.905 68.868 0.007 0.000 1.051 207 T HN -0.035 nan 8.240 nan 0.000 0.470 208 A N 2.206 125.026 122.820 0.000 0.000 1.902 208 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 208 A C 1.007 178.590 177.584 -0.002 0.000 1.181 208 A CA 0.776 52.811 52.037 -0.003 0.000 0.623 208 A CB -0.727 18.270 19.000 -0.005 0.000 0.818 208 A HN 0.793 nan 8.150 nan 0.000 0.443 209 L N -0.451 120.772 121.223 -0.001 0.000 2.344 209 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 209 L C -2.535 174.337 176.870 0.002 0.000 1.035 209 L CA -2.309 52.531 54.840 0.000 0.000 0.807 209 L CB 0.943 43.002 42.059 -0.000 0.000 1.237 209 L HN -0.012 nan 8.230 nan 0.000 0.442 210 P HA 0.114 nan 4.420 nan 0.000 0.271 210 P C -0.567 176.736 177.300 0.006 0.000 1.233 210 P CA -0.458 62.645 63.100 0.005 0.000 0.764 210 P CB 0.562 32.265 31.700 0.005 0.000 0.825 211 L N 5.739 126.967 121.223 0.007 0.000 2.462 211 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 211 L C -0.244 176.631 176.870 0.008 0.000 1.166 211 L CA 0.092 54.936 54.840 0.007 0.000 0.880 211 L CB 0.278 42.343 42.059 0.009 0.000 1.142 211 L HN 0.105 nan 8.230 nan 0.000 0.473 212 V N 6.896 126.814 119.914 0.006 0.000 2.493 212 V HA 0.391 4.511 4.120 -0.000 0.000 0.292 212 V C 1.251 177.350 176.094 0.007 0.000 1.016 212 V CA 1.193 63.497 62.300 0.007 0.000 1.097 212 V CB -0.016 31.811 31.823 0.005 0.000 0.947 212 V HN 1.108 nan 8.190 nan 0.000 0.479 213 G N 3.829 112.634 108.800 0.008 0.000 2.255 213 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 213 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 213 G C 0.392 175.299 174.900 0.011 0.000 0.998 213 G CA 0.339 45.444 45.100 0.009 0.000 0.656 213 G HN 1.546 nan 8.290 nan 0.000 0.490 214 V N -2.351 117.570 119.914 0.011 0.000 3.252 214 V HA 0.653 4.773 4.120 -0.000 0.000 0.320 214 V C 1.080 177.183 176.094 0.014 0.000 1.459 214 V CA 1.184 63.493 62.300 0.014 0.000 1.095 214 V CB 0.635 32.467 31.823 0.015 0.000 0.997 214 V HN 0.291 nan 8.190 nan 0.000 0.469 215 S N 0.995 116.703 115.700 0.012 0.000 2.629 215 S HA 0.489 4.959 4.470 -0.000 0.000 0.236 215 S C 0.257 174.864 174.600 0.012 0.000 1.010 215 S CA -0.436 57.771 58.200 0.012 0.000 0.981 215 S CB 0.210 63.416 63.200 0.010 0.000 0.919 215 S HN 0.526 nan 8.310 nan 0.000 0.514 216 R N 0.634 121.141 120.500 0.013 0.000 2.604 216 R HA 0.570 4.910 4.340 -0.000 0.000 0.281 216 R C 0.700 177.008 176.300 0.014 0.000 1.020 216 R CA 0.091 56.199 56.100 0.013 0.000 0.899 216 R CB 1.066 31.372 30.300 0.010 0.000 1.205 216 R HN 0.276 nan 8.270 nan 0.000 0.450 217 G N 2.602 111.411 108.800 0.015 0.000 2.611 217 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.301 217 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.301 217 G C 0.536 175.446 174.900 0.017 0.000 1.233 217 G CA 0.665 45.774 45.100 0.015 0.000 0.993 217 G HN 0.588 nan 8.290 nan 0.000 0.553 218 K N 1.259 121.668 120.400 0.015 0.000 2.504 218 K HA 0.099 4.419 4.320 -0.000 0.000 0.195 218 K C 2.261 178.870 176.600 0.016 0.000 1.036 218 K CA 1.166 57.462 56.287 0.016 0.000 0.984 218 K CB -0.042 32.466 32.500 0.013 0.000 0.788 218 K HN 0.627 nan 8.250 nan 0.000 0.488 219 E N 0.790 120.999 120.200 0.015 0.000 2.204 219 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 219 E C 0.007 176.617 176.600 0.018 0.000 0.989 219 E CA 0.647 57.056 56.400 0.015 0.000 0.824 219 E CB 0.085 29.793 29.700 0.014 0.000 0.756 219 E HN 0.315 nan 8.360 nan 0.000 0.477 220 R N 1.183 121.695 120.500 0.020 0.000 2.486 220 R HA 0.463 4.803 4.340 -0.000 0.000 0.286 220 R C -0.404 175.913 176.300 0.027 0.000 0.999 220 R CA -0.773 55.340 56.100 0.023 0.000 0.993 220 R CB 0.918 31.231 30.300 0.022 0.000 1.084 220 R HN -0.154 nan 8.270 nan 0.000 0.487 221 R N 2.233 122.751 120.500 0.030 0.000 2.590 221 R HA 0.136 4.476 4.340 -0.000 0.000 0.274 221 R C -1.814 174.511 176.300 0.041 0.000 1.061 221 R CA -1.305 54.816 56.100 0.035 0.000 1.081 221 R CB -0.137 30.186 30.300 0.038 0.000 0.984 221 R HN 0.531 nan 8.270 nan 0.000 0.448 222 P HA -0.053 nan 4.420 nan 0.000 0.272 222 P C 0.320 177.669 177.300 0.081 0.000 1.223 222 P CA -0.327 62.811 63.100 0.063 0.000 0.784 222 P CB 0.667 32.406 31.700 0.065 0.000 0.923 223 L N 2.760 124.049 121.223 0.110 0.000 2.353 223 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 223 L C 2.339 179.357 176.870 0.247 0.000 1.133 223 L CA 2.163 57.089 54.840 0.143 0.000 0.798 223 L CB -1.279 40.879 42.059 0.165 0.000 0.922 223 L HN 0.499 nan 8.230 nan 0.000 0.445 224 S N -1.952 113.875 115.700 0.212 0.000 2.419 224 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 224 S C 1.668 176.229 174.600 -0.064 0.000 1.019 224 S CA 1.198 59.472 58.200 0.124 0.000 0.982 224 S CB -0.639 62.634 63.200 0.121 0.000 0.789 224 S HN 0.483 nan 8.310 nan 0.000 0.490 225 D N 2.518 122.929 120.400 0.018 0.000 2.117 225 D HA 0.058 4.698 4.640 -0.000 0.000 0.197 225 D C 2.285 178.598 176.300 0.022 0.000 0.987 225 D CA 1.457 55.468 54.000 0.019 0.000 0.829 225 D CB -0.723 40.111 40.800 0.055 0.000 0.961 225 D HN 0.552 nan 8.370 nan 0.000 0.460 226 A N -0.105 122.731 122.820 0.026 0.000 1.902 226 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 226 A C 2.010 179.604 177.584 0.017 0.000 1.181 226 A CA 1.229 53.255 52.037 -0.018 0.000 0.623 226 A CB -1.120 17.833 19.000 -0.079 0.000 0.818 226 A HN 0.286 nan 8.150 nan 0.000 0.443 227 Y N -0.082 120.144 120.300 -0.124 0.000 2.224 227 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 227 Y C 2.907 178.693 175.900 -0.189 0.000 1.146 227 Y CA 0.990 59.034 58.100 -0.093 0.000 1.182 227 Y CB -0.515 37.862 38.460 -0.138 0.000 0.983 227 Y HN 0.334 nan 8.280 nan 0.000 0.524 228 A N -0.476 122.194 122.820 -0.251 0.000 1.877 228 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 228 A C 2.291 179.987 177.584 0.187 0.000 1.186 228 A CA 2.241 54.246 52.037 -0.054 0.000 0.620 228 A CB -1.265 17.726 19.000 -0.015 0.000 0.822 228 A HN 0.392 nan 8.150 nan 0.000 0.443 229 T N -0.600 113.998 114.554 0.073 0.000 2.759 229 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 229 T C 1.607 176.293 174.700 -0.023 0.000 1.042 229 T CA 1.552 63.581 62.100 -0.118 0.000 1.140 229 T CB -0.369 68.417 68.868 -0.138 0.000 0.864 229 T HN 0.440 nan 8.240 nan 0.000 0.455 230 F N 2.397 122.268 119.950 -0.132 0.000 2.146 230 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 230 F C 2.439 178.203 175.800 -0.060 0.000 1.096 230 F CA 0.558 58.476 58.000 -0.138 0.000 1.275 230 F CB -1.184 37.747 39.000 -0.115 0.000 1.008 230 F HN 0.156 nan 8.300 nan 0.000 0.480 231 A N 0.634 123.432 122.820 -0.038 0.000 1.883 231 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 231 A C 2.205 179.773 177.584 -0.027 0.000 1.186 231 A CA 1.827 53.826 52.037 -0.065 0.000 0.624 231 A CB -1.466 17.613 19.000 0.131 0.000 0.822 231 A HN 0.482 nan 8.150 nan 0.000 0.444 232 L N -1.019 120.232 121.223 0.046 0.000 2.129 232 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 232 L C 2.267 179.089 176.870 -0.081 0.000 1.087 232 L CA 2.062 56.906 54.840 0.005 0.000 0.757 232 L CB -0.314 41.667 42.059 -0.131 0.000 0.896 232 L HN 0.352 nan 8.230 nan 0.000 0.434 233 M N -1.933 117.615 119.600 -0.088 0.000 2.334 233 M HA -0.047 4.433 4.480 -0.000 0.000 0.266 233 M C 2.111 178.360 176.300 -0.084 0.000 1.082 233 M CA 0.914 56.174 55.300 -0.067 0.000 1.141 233 M CB -0.571 32.006 32.600 -0.037 0.000 1.380 233 M HN 0.298 nan 8.290 nan 0.000 0.440 234 M N -0.167 119.340 119.600 -0.155 0.000 2.080 234 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 234 M C 2.453 178.643 176.300 -0.184 0.000 1.068 234 M CA 1.698 56.882 55.300 -0.194 0.000 1.109 234 M CB -1.535 30.874 32.600 -0.318 0.000 1.342 234 M HN 0.322 nan 8.290 nan 0.000 0.405 235 S N 0.471 116.042 115.700 -0.216 0.000 2.355 235 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 235 S C 1.988 176.431 174.600 -0.261 0.000 1.031 235 S CA 0.776 58.782 58.200 -0.323 0.000 0.993 235 S CB -0.173 62.779 63.200 -0.413 0.000 0.859 235 S HN 0.406 nan 8.310 nan 0.000 0.453 236 I N 1.344 121.809 120.570 -0.174 0.000 2.208 236 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 236 I C 2.633 178.660 176.117 -0.150 0.000 1.097 236 I CA 1.419 62.631 61.300 -0.147 0.000 1.363 236 I CB -0.576 37.367 38.000 -0.095 0.000 1.051 236 I HN 0.347 nan 8.210 nan 0.000 0.413 237 S N 0.236 115.866 115.700 -0.118 0.000 2.348 237 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 237 S C 1.678 176.194 174.600 -0.140 0.000 1.033 237 S CA 1.854 59.991 58.200 -0.105 0.000 1.010 237 S CB -0.405 62.761 63.200 -0.056 0.000 0.891 237 S HN 0.466 nan 8.310 nan 0.000 0.442 238 D N 0.892 121.203 120.400 -0.149 0.000 2.178 238 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 238 D C 1.953 178.143 176.300 -0.183 0.000 0.980 238 D CA 1.031 54.941 54.000 -0.150 0.000 0.842 238 D CB -0.165 40.545 40.800 -0.150 0.000 0.948 238 D HN 0.224 nan 8.370 nan 0.000 0.472 239 S N -0.798 114.771 115.700 -0.217 0.000 2.402 239 S HA -0.002 4.467 4.470 -0.000 0.000 0.229 239 S C 1.677 176.148 174.600 -0.214 0.000 1.021 239 S CA 0.531 58.594 58.200 -0.230 0.000 0.974 239 S CB -0.020 63.043 63.200 -0.227 0.000 0.800 239 S HN 0.353 nan 8.310 nan 0.000 0.484 240 L N 0.596 121.679 121.223 -0.232 0.000 2.628 240 L HA 0.287 4.627 4.340 -0.000 0.000 0.229 240 L C 1.319 178.045 176.870 -0.241 0.000 1.137 240 L CA 0.110 54.800 54.840 -0.249 0.000 0.909 240 L CB -0.763 41.100 42.059 -0.327 0.000 1.137 240 L HN 0.407 nan 8.230 nan 0.000 0.470 241 G N 1.367 110.049 108.800 -0.196 0.000 2.323 241 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 241 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 241 G C 0.149 174.932 174.900 -0.195 0.000 1.040 241 G CA 0.893 45.895 45.100 -0.164 0.000 0.942 241 G HN 0.375 nan 8.290 nan 0.000 0.506 242 T N -1.121 113.305 114.554 -0.214 0.000 2.716 242 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 242 T C -0.013 174.628 174.700 -0.098 0.000 1.052 242 T CA 0.164 62.125 62.100 -0.232 0.000 1.024 242 T CB 1.145 69.700 68.868 -0.523 0.000 1.349 242 T HN 0.930 nan 8.240 nan 0.000 0.525 243 N N -1.159 117.529 118.700 -0.020 0.000 2.469 243 N HA 0.347 5.086 4.740 -0.000 0.000 0.286 243 N C 1.140 176.735 175.510 0.141 0.000 1.275 243 N CA -0.587 52.497 53.050 0.056 0.000 0.790 243 N CB 0.281 38.807 38.487 0.065 0.000 1.446 243 N HN 0.558 nan 8.380 nan 0.000 0.501 244 C N -1.154 118.246 119.300 0.167 0.000 2.403 244 C HA -0.166 4.294 4.460 -0.000 0.000 0.279 244 C C 2.454 177.622 174.990 0.298 0.000 1.269 244 C CA 1.442 60.616 59.018 0.261 0.000 1.774 244 C CB -1.871 26.039 27.740 0.284 0.000 1.993 244 C HN 0.943 nan 8.230 nan 0.000 0.496 245 T N -1.929 112.761 114.554 0.227 0.000 3.118 245 T HA -0.063 4.287 4.350 -0.000 0.000 0.260 245 T C 1.349 176.156 174.700 0.178 0.000 1.139 245 T CA 0.476 62.684 62.100 0.180 0.000 1.085 245 T CB -0.647 68.297 68.868 0.126 0.000 0.934 245 T HN 0.421 nan 8.240 nan 0.000 0.518 246 F N 1.071 121.046 119.950 0.042 0.000 2.202 246 F HA 0.010 4.536 4.527 -0.000 0.000 0.301 246 F C 1.988 177.780 175.800 -0.014 0.000 1.082 246 F CA 0.289 58.298 58.000 0.014 0.000 1.313 246 F CB -0.310 38.693 39.000 0.005 0.000 1.024 246 F HN 0.335 nan 8.300 nan 0.000 0.495 247 C N -2.160 117.153 119.300 0.021 0.000 3.095 247 C HA 0.256 4.716 4.460 -0.000 0.000 0.472 247 C C 0.292 175.100 174.990 -0.304 0.000 1.348 247 C CA -0.384 58.505 59.018 -0.214 0.000 2.206 247 C CB -0.512 27.077 27.740 -0.252 0.000 3.088 247 C HN 0.157 nan 8.230 nan 0.000 0.599 248 H N 1.250 120.320 119.070 -0.001 0.000 2.569 248 H HA 0.286 4.842 4.556 -0.000 0.000 0.357 248 H C -0.856 174.443 175.328 -0.047 0.000 1.153 248 H CA -0.151 55.888 56.048 -0.014 0.000 1.193 248 H CB 1.039 30.921 29.762 0.200 0.000 1.602 248 H HN 0.101 nan 8.280 nan 0.000 0.523 249 N N 1.291 120.000 118.700 0.015 0.000 2.437 249 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 249 N C 0.678 176.029 175.510 -0.265 0.000 1.041 249 N CA -0.160 52.844 53.050 -0.077 0.000 0.940 249 N CB 0.964 39.405 38.487 -0.077 0.000 1.133 249 N HN 0.703 nan 8.380 nan 0.000 0.506 250 A N 3.576 126.171 122.820 -0.375 0.000 2.186 250 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 250 A C 1.892 179.016 177.584 -0.767 0.000 1.159 250 A CA 1.176 52.652 52.037 -0.936 0.000 0.680 250 A CB -0.537 18.134 19.000 -0.548 0.000 0.787 250 A HN 0.879 nan 8.150 nan 0.000 0.467 251 Q N -0.677 118.881 119.800 -0.404 0.000 2.133 251 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 251 Q C 0.390 176.207 176.000 -0.304 0.000 0.991 251 Q CA 1.746 57.382 55.803 -0.279 0.000 0.867 251 Q CB -0.058 28.580 28.738 -0.168 0.000 0.911 251 Q HN 0.489 nan 8.270 nan 0.000 0.417 252 T N -0.912 113.439 114.554 -0.338 0.000 3.262 252 T HA 0.272 4.622 4.350 -0.000 0.000 0.336 252 T C -0.271 174.297 174.700 -0.220 0.000 0.911 252 T CA -0.596 61.361 62.100 -0.238 0.000 1.154 252 T CB -0.185 68.612 68.868 -0.120 0.000 1.007 252 T HN 0.168 nan 8.240 nan 0.000 0.488 253 F N 2.313 122.169 119.950 -0.157 0.000 2.250 253 F HA 0.010 4.537 4.527 -0.000 0.000 0.301 253 F C 2.521 178.236 175.800 -0.142 0.000 1.077 253 F CA 1.291 59.141 58.000 -0.250 0.000 1.348 253 F CB 0.179 38.934 39.000 -0.410 0.000 1.040 253 F HN 0.676 nan 8.300 nan 0.000 0.509 254 E N -0.424 119.820 120.200 0.073 0.000 2.478 254 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 254 E C 0.352 176.981 176.600 0.049 0.000 1.045 254 E CA 0.256 56.696 56.400 0.065 0.000 0.868 254 E CB -0.311 29.433 29.700 0.073 0.000 0.885 254 E HN 0.185 nan 8.360 nan 0.000 0.505 255 S N 0.513 116.206 115.700 -0.012 0.000 2.646 255 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 255 S C -0.654 173.892 174.600 -0.090 0.000 1.222 255 S CA -0.761 57.456 58.200 0.028 0.000 1.014 255 S CB 0.673 63.880 63.200 0.010 0.000 0.991 255 S HN 0.272 nan 8.310 nan 0.000 0.533 256 W N 0.076 121.373 121.300 -0.004 0.000 2.797 256 W HA 0.628 5.288 4.660 -0.000 0.000 0.613 256 W C 1.273 177.775 176.519 -0.027 0.000 1.441 256 W CA 0.600 57.933 57.345 -0.020 0.000 0.909 256 W CB -0.821 28.609 29.460 -0.050 0.000 3.233 256 W HN 0.982 nan 8.180 nan 0.000 0.725 257 G N 0.812 109.777 108.800 0.275 0.000 2.591 257 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.298 257 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.298 257 G C 0.857 175.801 174.900 0.075 0.000 1.195 257 G CA 0.928 46.103 45.100 0.124 0.000 0.989 257 G HN 0.439 nan 8.290 nan 0.000 0.551 258 K N 0.844 121.262 120.400 0.030 0.000 2.432 258 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 258 K C 1.833 178.424 176.600 -0.015 0.000 1.038 258 K CA 0.939 57.226 56.287 0.000 0.000 0.986 258 K CB -0.008 32.477 32.500 -0.025 0.000 0.782 258 K HN 0.235 nan 8.250 nan 0.000 0.485 259 K N 0.436 120.825 120.400 -0.018 0.000 2.444 259 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 259 K C 0.191 176.735 176.600 -0.094 0.000 1.024 259 K CA 0.244 56.499 56.287 -0.054 0.000 1.077 259 K CB 0.743 33.207 32.500 -0.060 0.000 0.833 259 K HN -0.128 nan 8.250 nan 0.000 0.517 260 S N 0.514 116.158 115.700 -0.092 0.000 2.549 260 S HA 0.293 4.763 4.470 -0.000 0.000 0.280 260 S C -0.285 174.260 174.600 -0.090 0.000 1.109 260 S CA -0.840 57.250 58.200 -0.183 0.000 0.905 260 S CB 2.220 65.181 63.200 -0.399 0.000 1.081 260 S HN 0.322 nan 8.310 nan 0.000 0.477 261 T N -0.018 114.454 114.554 -0.137 0.000 2.874 261 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 261 T C -2.132 172.533 174.700 -0.057 0.000 0.994 261 T CA -1.699 60.334 62.100 -0.112 0.000 1.015 261 T CB 0.447 69.191 68.868 -0.207 0.000 1.028 261 T HN 0.187 nan 8.240 nan 0.000 0.523 262 P HA -0.095 nan 4.420 nan 0.000 0.217 262 P C 1.434 178.755 177.300 0.036 0.000 1.148 262 P CA 0.959 64.078 63.100 0.032 0.000 0.828 262 P CB -0.002 31.704 31.700 0.011 0.000 0.783 263 Q N -1.208 118.532 119.800 -0.100 0.000 2.291 263 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 263 Q C 2.226 178.242 176.000 0.027 0.000 0.970 263 Q CA 1.082 56.829 55.803 -0.093 0.000 0.876 263 Q CB -0.622 27.831 28.738 -0.476 0.000 0.935 263 Q HN 0.218 nan 8.270 nan 0.000 0.455 264 R N -0.385 120.105 120.500 -0.017 0.000 2.073 264 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 264 R C 1.886 178.391 176.300 0.341 0.000 1.120 264 R CA 1.173 57.273 56.100 -0.001 0.000 0.967 264 R CB -0.159 29.931 30.300 -0.351 0.000 0.862 264 R HN 0.278 nan 8.270 nan 0.000 0.436 265 A N 0.846 123.955 122.820 0.481 0.000 1.930 265 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 265 A C 2.075 180.021 177.584 0.602 0.000 1.175 265 A CA 1.042 53.407 52.037 0.547 0.000 0.627 265 A CB -0.364 18.875 19.000 0.397 0.000 0.815 265 A HN 0.327 nan 8.150 nan 0.000 0.443 266 I N -0.233 120.633 120.570 0.494 0.000 2.252 266 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 266 I C 2.939 179.432 176.117 0.627 0.000 1.102 266 I CA 0.974 62.611 61.300 0.561 0.000 1.385 266 I CB -0.323 37.867 38.000 0.317 0.000 1.064 266 I HN 0.339 nan 8.210 nan 0.000 0.414 267 A N 0.105 123.183 122.820 0.431 0.000 1.940 267 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 267 A C 2.103 179.838 177.584 0.252 0.000 1.176 267 A CA 1.477 53.694 52.037 0.300 0.000 0.631 267 A CB -1.194 17.917 19.000 0.184 0.000 0.814 267 A HN 0.662 nan 8.150 nan 0.000 0.446 268 W N -0.575 120.811 121.300 0.143 0.000 2.335 268 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 268 W C 1.882 178.327 176.519 -0.123 0.000 1.213 268 W CA 2.017 59.352 57.345 -0.017 0.000 1.274 268 W CB -0.454 28.954 29.460 -0.087 0.000 1.148 268 W HN 0.465 nan 8.180 nan 0.000 0.498 269 W N -0.060 121.495 121.300 0.424 0.000 2.363 269 W HA -0.021 4.639 4.660 -0.000 0.000 0.296 269 W C 2.622 179.085 176.519 -0.095 0.000 1.212 269 W CA 1.546 59.062 57.345 0.285 0.000 1.260 269 W CB -1.107 28.651 29.460 0.498 0.000 1.131 269 W HN -0.009 nan 8.180 nan 0.000 0.530 270 G N 0.369 109.116 108.800 -0.088 0.000 2.432 270 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 270 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 270 G C 1.413 176.041 174.900 -0.454 0.000 1.135 270 G CA 1.001 45.656 45.100 -0.742 0.000 0.767 270 G HN 0.224 nan 8.290 nan 0.000 0.550 271 I N -0.167 120.202 120.570 -0.335 0.000 2.202 271 I HA -0.122 4.047 4.170 -0.000 0.000 0.242 271 I C 3.028 178.916 176.117 -0.381 0.000 1.091 271 I CA 0.855 61.961 61.300 -0.323 0.000 1.368 271 I CB -0.104 37.697 38.000 -0.333 0.000 1.058 271 I HN 0.025 nan 8.210 nan 0.000 0.410 272 R N 0.230 120.447 120.500 -0.472 0.000 2.081 272 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 272 R C 2.250 178.202 176.300 -0.580 0.000 1.131 272 R CA 1.483 57.353 56.100 -0.385 0.000 0.960 272 R CB -0.588 29.584 30.300 -0.213 0.000 0.856 272 R HN 0.324 nan 8.270 nan 0.000 0.436 273 M N -0.184 118.820 119.600 -0.994 0.000 2.080 273 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 273 M C 1.738 177.586 176.300 -0.753 0.000 1.068 273 M CA 1.738 56.118 55.300 -1.534 0.000 1.109 273 M CB -0.044 31.833 32.600 -1.204 0.000 1.342 273 M HN 0.044 nan 8.290 nan 0.000 0.405 274 V N 0.416 120.048 119.914 -0.469 0.000 2.490 274 V HA -0.273 3.846 4.120 -0.000 0.000 0.250 274 V C 2.291 178.289 176.094 -0.159 0.000 1.061 274 V CA 1.826 63.975 62.300 -0.250 0.000 1.064 274 V CB -0.742 30.985 31.823 -0.160 0.000 0.670 274 V HN 0.493 nan 8.190 nan 0.000 0.461 275 R N -0.273 120.118 120.500 -0.181 0.000 2.066 275 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 275 R C 2.182 178.464 176.300 -0.031 0.000 1.131 275 R CA 1.709 57.751 56.100 -0.097 0.000 0.955 275 R CB -0.465 29.774 30.300 -0.102 0.000 0.851 275 R HN 0.513 nan 8.270 nan 0.000 0.432 276 D N 0.671 121.051 120.400 -0.033 0.000 2.106 276 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 276 D C 1.800 178.218 176.300 0.196 0.000 0.997 276 D CA 1.391 55.471 54.000 0.132 0.000 0.834 276 D CB -0.099 40.857 40.800 0.260 0.000 0.956 276 D HN 0.090 nan 8.370 nan 0.000 0.448 277 L N 0.018 121.278 121.223 0.061 0.000 2.013 277 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 277 L C 2.308 179.284 176.870 0.176 0.000 1.073 277 L CA 1.265 56.167 54.840 0.104 0.000 0.753 277 L CB -0.723 41.286 42.059 -0.082 0.000 0.890 277 L HN 0.123 nan 8.230 nan 0.000 0.432 278 N N -0.143 118.610 118.700 0.089 0.000 2.106 278 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 278 N C 1.914 177.475 175.510 0.086 0.000 1.029 278 N CA 1.433 54.537 53.050 0.090 0.000 0.848 278 N CB -0.184 38.346 38.487 0.073 0.000 1.007 278 N HN 0.323 nan 8.380 nan 0.000 0.423 279 M N 0.163 119.805 119.600 0.071 0.000 2.236 279 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 279 M C 0.565 176.888 176.300 0.038 0.000 1.070 279 M CA 1.053 56.380 55.300 0.044 0.000 1.137 279 M CB 0.036 32.655 32.600 0.032 0.000 1.378 279 M HN 0.062 nan 8.290 nan 0.000 0.426 280 N N -1.517 117.224 118.700 0.069 0.000 2.250 280 N HA 0.068 4.808 4.740 -0.000 0.000 0.190 280 N C 0.603 175.896 175.510 -0.361 0.000 1.116 280 N CA 0.727 53.707 53.050 -0.117 0.000 0.881 280 N CB 0.416 38.817 38.487 -0.144 0.000 1.006 280 N HN 0.352 nan 8.380 nan 0.000 0.491 281 Y N -0.245 120.084 120.300 0.049 0.000 2.736 281 Y HA 0.354 4.904 4.550 -0.000 0.000 0.272 281 Y C 1.909 177.834 175.900 0.042 0.000 1.118 281 Y CA -0.110 58.020 58.100 0.050 0.000 1.248 281 Y CB 0.110 38.603 38.460 0.055 0.000 1.437 281 Y HN -0.189 nan 8.280 nan 0.000 0.481 282 L N -0.508 120.841 121.223 0.210 0.000 2.127 282 L HA 0.047 4.387 4.340 -0.000 0.000 0.203 282 L C 2.517 179.433 176.870 0.077 0.000 1.080 282 L CA 1.097 56.010 54.840 0.121 0.000 0.768 282 L CB -0.569 41.541 42.059 0.084 0.000 0.924 282 L HN 0.212 nan 8.230 nan 0.000 0.444 283 A N 0.492 123.353 122.820 0.069 0.000 1.930 283 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 283 A C -0.151 177.456 177.584 0.038 0.000 1.175 283 A CA 1.152 53.218 52.037 0.048 0.000 0.627 283 A CB -1.646 17.380 19.000 0.043 0.000 0.815 283 A HN 0.245 nan 8.150 nan 0.000 0.443 284 P HA -0.130 nan 4.420 nan 0.000 0.221 284 P C 0.995 178.315 177.300 0.034 0.000 1.145 284 P CA 0.771 63.885 63.100 0.022 0.000 0.795 284 P CB -0.172 31.530 31.700 0.004 0.000 0.775 285 L N -0.295 120.958 121.223 0.050 0.000 2.633 285 L HA -0.082 4.258 4.340 -0.000 0.000 0.235 285 L C 1.957 178.849 176.870 0.037 0.000 1.163 285 L CA 0.592 55.467 54.840 0.058 0.000 0.859 285 L CB -1.005 41.103 42.059 0.082 0.000 0.973 285 L HN 0.163 nan 8.230 nan 0.000 0.451 286 N N 1.283 120.000 118.700 0.028 0.000 2.381 286 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 286 N C 1.684 177.196 175.510 0.003 0.000 1.025 286 N CA 1.332 54.392 53.050 0.016 0.000 0.888 286 N CB -0.215 38.286 38.487 0.024 0.000 0.965 286 N HN 0.242 nan 8.380 nan 0.000 0.438 287 A N 0.289 123.116 122.820 0.012 0.000 1.972 287 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 287 A C 1.922 179.511 177.584 0.008 0.000 1.169 287 A CA 1.516 53.559 52.037 0.010 0.000 0.635 287 A CB -0.393 18.617 19.000 0.017 0.000 0.810 287 A HN 0.429 nan 8.150 nan 0.000 0.446 288 S N -1.231 114.479 115.700 0.017 0.000 2.578 288 S HA 0.450 4.920 4.470 -0.000 0.000 0.231 288 S C 0.144 174.721 174.600 -0.040 0.000 0.994 288 S CA -0.378 57.841 58.200 0.032 0.000 0.956 288 S CB 0.018 63.274 63.200 0.093 0.000 0.870 288 S HN 0.349 nan 8.310 nan 0.000 0.494 289 L N 2.883 124.041 121.223 -0.107 0.000 2.334 289 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 289 L C -2.251 174.428 176.870 -0.319 0.000 1.020 289 L CA -2.537 52.132 54.840 -0.285 0.000 0.812 289 L CB 1.036 43.013 42.059 -0.138 0.000 1.264 289 L HN -0.049 nan 8.230 nan 0.000 0.439 290 P HA 0.020 nan 4.420 nan 0.000 0.270 290 P C 0.074 177.284 177.300 -0.149 0.000 1.223 290 P CA -0.256 62.671 63.100 -0.289 0.000 0.785 290 P CB 0.882 32.398 31.700 -0.306 0.000 0.923 291 A N 2.268 125.034 122.820 -0.091 0.000 2.024 291 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 291 A C 2.098 179.656 177.584 -0.043 0.000 1.164 291 A CA 2.054 54.058 52.037 -0.055 0.000 0.643 291 A CB -1.567 17.408 19.000 -0.042 0.000 0.806 291 A HN 0.639 nan 8.150 nan 0.000 0.451 292 S N -0.496 115.179 115.700 -0.042 0.000 2.442 292 S HA -0.098 4.371 4.470 -0.000 0.000 0.236 292 S C 1.823 176.423 174.600 -0.000 0.000 1.007 292 S CA 0.885 59.073 58.200 -0.020 0.000 0.965 292 S CB -0.218 62.981 63.200 -0.002 0.000 0.773 292 S HN 0.478 nan 8.310 nan 0.000 0.504 293 R N 0.876 121.373 120.500 -0.004 0.000 2.153 293 R HA 0.338 4.678 4.340 -0.000 0.000 0.218 293 R C 0.651 177.030 176.300 0.131 0.000 1.072 293 R CA 0.183 56.315 56.100 0.054 0.000 0.990 293 R CB -0.767 29.534 30.300 0.002 0.000 0.889 293 R HN 0.447 nan 8.270 nan 0.000 0.452 294 L N -0.320 120.946 121.223 0.071 0.000 2.379 294 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 294 L C 1.230 178.123 176.870 0.039 0.000 1.084 294 L CA -0.648 54.263 54.840 0.119 0.000 0.802 294 L CB 1.090 43.176 42.059 0.044 0.000 1.175 294 L HN 0.066 nan 8.230 nan 0.000 0.448 295 G N 0.597 109.460 108.800 0.106 0.000 2.553 295 G HA2 0.188 4.148 3.960 -0.000 0.000 0.278 295 G HA3 0.188 4.148 3.960 -0.000 0.000 0.278 295 G C 0.654 175.489 174.900 -0.109 0.000 1.349 295 G CA -0.514 44.460 45.100 -0.210 0.000 1.037 295 G HN 0.696 nan 8.290 nan 0.000 0.508 296 R N -0.923 119.497 120.500 -0.133 0.000 2.285 296 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 296 R C 1.350 177.626 176.300 -0.040 0.000 1.068 296 R CA 0.871 56.920 56.100 -0.085 0.000 1.004 296 R CB 0.084 30.329 30.300 -0.091 0.000 0.873 296 R HN 0.466 nan 8.270 nan 0.000 0.467 297 Q N -0.886 118.909 119.800 -0.009 0.000 2.175 297 Q HA 0.215 4.555 4.340 -0.000 0.000 0.225 297 Q C 0.383 176.393 176.000 0.016 0.000 0.837 297 Q CA 0.270 56.074 55.803 0.003 0.000 1.032 297 Q CB 1.539 30.284 28.738 0.011 0.000 1.137 297 Q HN 0.361 nan 8.270 nan 0.000 0.483 298 G N 1.495 110.305 108.800 0.017 0.000 2.176 298 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 298 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 298 G C -0.192 174.739 174.900 0.051 0.000 1.024 298 G CA 0.360 45.474 45.100 0.024 0.000 0.755 298 G HN 0.415 nan 8.290 nan 0.000 0.507 299 E N 0.134 120.392 120.200 0.096 0.000 2.266 299 E HA 0.692 5.042 4.350 -0.000 0.000 0.277 299 E C 0.389 177.073 176.600 0.139 0.000 1.018 299 E CA -0.210 56.258 56.400 0.114 0.000 0.840 299 E CB 1.641 31.426 29.700 0.142 0.000 1.082 299 E HN 0.950 nan 8.360 nan 0.000 0.395 300 A N 4.123 126.985 122.820 0.070 0.000 2.407 300 A HA 0.382 4.702 4.320 -0.000 0.000 0.248 300 A C -2.183 175.345 177.584 -0.093 0.000 1.082 300 A CA -1.286 50.770 52.037 0.031 0.000 0.785 300 A CB -0.387 18.627 19.000 0.023 0.000 1.020 300 A HN 0.511 nan 8.150 nan 0.000 0.489 301 P HA 0.152 nan 4.420 nan 0.000 0.265 301 P C -0.412 176.702 177.300 -0.311 0.000 1.193 301 P CA 0.432 63.188 63.100 -0.572 0.000 0.765 301 P CB 0.451 31.873 31.700 -0.464 0.000 0.823 302 Q N 0.913 120.507 119.800 -0.344 0.000 2.873 302 Q HA 0.790 5.130 4.340 -0.000 0.000 0.297 302 Q C -0.876 175.005 176.000 -0.198 0.000 1.064 302 Q CA -1.246 54.466 55.803 -0.152 0.000 0.816 302 Q CB 1.815 30.588 28.738 0.058 0.000 1.481 302 Q HN 0.410 nan 8.270 nan 0.000 0.488 303 A N 1.013 123.802 122.820 -0.051 0.000 2.317 303 A HA 0.592 4.912 4.320 -0.000 0.000 0.327 303 A C -1.155 176.468 177.584 0.065 0.000 1.178 303 A CA -0.425 51.585 52.037 -0.046 0.000 0.817 303 A CB 0.563 19.540 19.000 -0.038 0.000 1.189 303 A HN 0.712 nan 8.150 nan 0.000 0.489 304 D N 0.018 120.430 120.400 0.020 0.000 2.723 304 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 304 D C 0.943 177.264 176.300 0.035 0.000 1.134 304 D CA -0.016 54.053 54.000 0.116 0.000 1.099 304 D CB -0.044 40.879 40.800 0.205 0.000 1.287 304 D HN 0.253 nan 8.370 nan 0.000 0.634 305 C N -0.991 118.318 119.300 0.015 0.000 2.457 305 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 305 C C 2.533 177.520 174.990 -0.004 0.000 1.309 305 C CA 0.599 59.603 59.018 -0.023 0.000 1.735 305 C CB -1.133 26.532 27.740 -0.126 0.000 1.992 305 C HN 0.588 nan 8.230 nan 0.000 0.493 306 R N 1.049 121.506 120.500 -0.071 0.000 2.120 306 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 306 R C 2.021 178.247 176.300 -0.124 0.000 1.123 306 R CA 1.770 57.775 56.100 -0.159 0.000 0.975 306 R CB -0.440 29.701 30.300 -0.265 0.000 0.866 306 R HN 0.518 nan 8.270 nan 0.000 0.446 307 T N -0.171 114.358 114.554 -0.041 0.000 2.653 307 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 307 T C 1.898 176.566 174.700 -0.052 0.000 1.035 307 T CA 1.670 63.758 62.100 -0.020 0.000 1.154 307 T CB -0.328 68.506 68.868 -0.055 0.000 0.862 307 T HN 0.418 nan 8.240 nan 0.000 0.441 308 C N 0.019 119.288 119.300 -0.051 0.000 2.544 308 C HA 0.077 4.537 4.460 -0.000 0.000 0.280 308 C C 2.644 177.544 174.990 -0.151 0.000 1.295 308 C CA -0.107 58.845 59.018 -0.110 0.000 1.702 308 C CB -1.044 26.631 27.740 -0.109 0.000 2.090 308 C HN 0.622 nan 8.230 nan 0.000 0.493 309 H N 0.409 119.403 119.070 -0.127 0.000 2.395 309 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 309 H C 0.697 175.906 175.328 -0.198 0.000 1.070 309 H CA 0.991 56.950 56.048 -0.149 0.000 1.356 309 H CB -0.259 29.420 29.762 -0.138 0.000 1.401 309 H HN 0.584 nan 8.280 nan 0.000 0.524 310 Q N -0.818 118.891 119.800 -0.151 0.000 2.434 310 Q HA -0.222 4.118 4.340 -0.000 0.000 0.299 310 Q C 0.740 176.609 176.000 -0.217 0.000 1.286 310 Q CA 0.334 55.952 55.803 -0.310 0.000 0.872 310 Q CB -1.818 26.825 28.738 -0.158 0.000 1.193 310 Q HN 0.853 nan 8.270 nan 0.000 0.466 311 G N -2.392 106.292 108.800 -0.194 0.000 2.141 311 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 311 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 311 G C -0.002 174.807 174.900 -0.152 0.000 0.984 311 G CA -0.095 44.910 45.100 -0.159 0.000 0.660 311 G HN 0.444 nan 8.290 nan 0.000 0.525 312 V N 0.674 120.487 119.914 -0.168 0.000 2.709 312 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 312 V C 1.640 177.648 176.094 -0.143 0.000 1.062 312 V CA 0.142 62.268 62.300 -0.290 0.000 0.901 312 V CB 1.501 32.975 31.823 -0.583 0.000 1.003 312 V HN 0.603 nan 8.190 nan 0.000 0.425 313 T N 0.646 115.070 114.554 -0.215 0.000 2.803 313 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 313 T C 0.572 175.355 174.700 0.137 0.000 1.052 313 T CA 1.064 63.101 62.100 -0.105 0.000 1.136 313 T CB -0.121 68.568 68.868 -0.299 0.000 0.864 313 T HN 0.568 nan 8.240 nan 0.000 0.467 314 K N 2.060 122.432 120.400 -0.048 0.000 2.292 314 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 314 K C -3.123 173.314 176.600 -0.273 0.000 0.940 314 K CA -2.768 53.459 56.287 -0.101 0.000 0.811 314 K CB 1.943 34.405 32.500 -0.062 0.000 1.120 314 K HN 0.003 nan 8.250 nan 0.000 0.428 315 P HA -0.002 nan 4.420 nan 0.000 0.264 315 P C -0.291 176.916 177.300 -0.155 0.000 1.193 315 P CA 0.068 62.963 63.100 -0.342 0.000 0.763 315 P CB 0.307 31.769 31.700 -0.397 0.000 0.810 316 L N 2.308 123.492 121.223 -0.065 0.000 4.001 316 L HA -0.260 4.080 4.340 -0.000 0.000 0.413 316 L C 0.014 177.080 176.870 0.327 0.000 1.185 316 L CA 0.194 55.133 54.840 0.166 0.000 0.963 316 L CB -2.436 39.679 42.059 0.092 0.000 1.976 316 L HN 0.411 nan 8.230 nan 0.000 0.939 317 F N -1.243 118.715 119.950 0.014 0.000 3.084 317 F HA -0.185 4.342 4.527 -0.000 0.000 0.286 317 F C 1.638 177.462 175.800 0.039 0.000 0.855 317 F CA 1.854 59.872 58.000 0.030 0.000 1.091 317 F CB -1.909 37.113 39.000 0.038 0.000 1.177 317 F HN 0.453 nan 8.300 nan 0.000 0.542 318 G N -1.562 107.299 108.800 0.101 0.000 2.175 318 G HA2 0.072 4.032 3.960 -0.000 0.000 0.244 318 G HA3 0.072 4.032 3.960 -0.000 0.000 0.244 318 G C 0.488 175.459 174.900 0.117 0.000 0.982 318 G CA 0.045 45.196 45.100 0.084 0.000 0.641 318 G HN 1.647 nan 8.290 nan 0.000 0.527 319 A N -0.250 122.677 122.820 0.178 0.000 2.555 319 A HA 0.626 4.946 4.320 -0.000 0.000 0.233 319 A C 0.786 178.496 177.584 0.210 0.000 1.060 319 A CA 1.611 53.773 52.037 0.208 0.000 0.759 319 A CB 0.563 19.770 19.000 0.345 0.000 0.995 319 A HN 1.886 nan 8.150 nan 0.000 0.506 320 S N 0.325 116.108 115.700 0.138 0.000 2.564 320 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 320 S C -0.229 174.402 174.600 0.051 0.000 1.124 320 S CA -0.834 57.435 58.200 0.115 0.000 0.869 320 S CB 1.035 64.279 63.200 0.074 0.000 1.105 320 S HN 0.624 nan 8.310 nan 0.000 0.472 321 R N 2.852 123.408 120.500 0.094 0.000 2.642 321 R HA 0.233 4.573 4.340 -0.000 0.000 0.435 321 R C 0.916 177.334 176.300 0.196 0.000 1.046 321 R CA -0.184 55.999 56.100 0.138 0.000 1.103 321 R CB -0.549 29.909 30.300 0.263 0.000 1.425 321 R HN 0.646 nan 8.270 nan 0.000 0.586 322 L N 1.107 122.403 121.223 0.121 0.000 2.056 322 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 322 L C 1.928 178.852 176.870 0.090 0.000 1.078 322 L CA 1.891 56.798 54.840 0.112 0.000 0.749 322 L CB 0.043 42.146 42.059 0.074 0.000 0.901 322 L HN 0.001 nan 8.230 nan 0.000 0.433 323 K N -0.563 119.865 120.400 0.046 0.000 2.155 323 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 323 K C 1.615 178.194 176.600 -0.035 0.000 1.052 323 K CA 1.323 57.615 56.287 0.009 0.000 0.948 323 K CB -0.110 32.386 32.500 -0.006 0.000 0.728 323 K HN 0.415 nan 8.250 nan 0.000 0.448 324 D N -0.393 119.966 120.400 -0.067 0.000 2.183 324 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 324 D C -0.027 175.967 176.300 -0.510 0.000 0.969 324 D CA 1.239 55.060 54.000 -0.298 0.000 0.842 324 D CB 0.219 40.823 40.800 -0.327 0.000 0.957 324 D HN 0.225 nan 8.370 nan 0.000 0.484 325 Y N -0.177 120.178 120.300 0.092 0.000 2.662 325 Y HA 0.232 4.782 4.550 -0.000 0.000 0.358 325 Y C -1.819 174.138 175.900 0.095 0.000 1.041 325 Y CA -1.731 56.438 58.100 0.114 0.000 1.184 325 Y CB 1.658 40.251 38.460 0.221 0.000 1.114 325 Y HN -0.117 nan 8.280 nan 0.000 0.650 326 P HA -0.065 nan 4.420 nan 0.000 0.229 326 P C 0.545 177.919 177.300 0.123 0.000 1.160 326 P CA 0.918 64.089 63.100 0.117 0.000 0.777 326 P CB 0.552 32.294 31.700 0.070 0.000 0.814 327 E N 0.837 121.125 120.200 0.146 0.000 2.164 327 E HA -0.192 4.158 4.350 -0.000 0.000 0.206 327 E C 1.788 178.464 176.600 0.127 0.000 1.032 327 E CA 1.236 57.718 56.400 0.137 0.000 0.832 327 E CB -1.149 28.641 29.700 0.150 0.000 0.742 327 E HN 0.311 nan 8.360 nan 0.000 0.460 328 L N -0.484 120.829 121.223 0.150 0.000 2.591 328 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 328 L C 0.854 177.783 176.870 0.098 0.000 1.133 328 L CA 0.118 55.032 54.840 0.122 0.000 0.880 328 L CB -0.585 41.557 42.059 0.139 0.000 1.033 328 L HN 0.282 nan 8.230 nan 0.000 0.450 329 G N 0.268 109.126 108.800 0.097 0.000 2.479 329 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 329 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 329 G C -3.084 171.859 174.900 0.072 0.000 1.295 329 G CA -1.175 43.971 45.100 0.077 0.000 0.922 329 G HN -0.130 nan 8.290 nan 0.000 0.582 330 P HA 0.451 nan 4.420 nan 0.000 0.275 330 P C -0.062 177.264 177.300 0.044 0.000 1.227 330 P CA -0.346 62.781 63.100 0.045 0.000 0.781 330 P CB 0.664 32.381 31.700 0.029 0.000 0.906 331 I N 1.508 122.104 120.570 0.044 0.000 2.301 331 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 331 I C 1.370 177.506 176.117 0.032 0.000 1.046 331 I CA -0.611 60.716 61.300 0.045 0.000 1.282 331 I CB -0.410 37.623 38.000 0.054 0.000 1.409 331 I HN 0.394 nan 8.210 nan 0.000 0.484 332 K N 0.000 120.417 120.400 0.028 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.298 56.287 0.019 0.000 0.838 332 K CB 0.000 32.510 32.500 0.017 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543