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 2wjm_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 0.000 174.589 174.990 -0.668 0.000 1.270 1 C CA 0.000 58.791 59.018 -0.379 0.000 1.963 1 C CB 0.000 27.568 27.740 -0.286 0.000 2.134 2 F N 1.456 121.372 119.950 -0.057 0.000 2.631 2 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 2 F C -0.087 175.652 175.800 -0.100 0.000 1.067 2 F CA -0.578 57.379 58.000 -0.072 0.000 0.969 2 F CB 0.718 39.690 39.000 -0.047 0.000 1.332 2 F HN -0.093 nan 8.300 nan 0.000 0.490 3 E N 2.483 122.727 120.200 0.073 0.000 2.145 3 E HA 0.331 4.680 4.350 -0.000 0.000 0.270 3 E C -2.403 174.220 176.600 0.039 0.000 0.906 3 E CA -1.963 54.361 56.400 -0.127 0.000 0.761 3 E CB 1.250 30.680 29.700 -0.450 0.000 1.116 3 E HN 0.213 nan 8.360 nan 0.000 0.408 4 P HA 0.187 nan 4.420 nan 0.000 0.274 4 P C -2.474 174.927 177.300 0.169 0.000 1.231 4 P CA -1.208 61.974 63.100 0.136 0.000 0.790 4 P CB 0.144 31.918 31.700 0.124 0.000 0.951 5 P HA 0.266 nan 4.420 nan 0.000 0.274 5 P C -2.177 175.160 177.300 0.061 0.000 1.256 5 P CA -1.136 62.012 63.100 0.080 0.000 0.795 5 P CB -0.926 30.798 31.700 0.040 0.000 1.038 6 P HA 0.334 nan 4.420 nan 0.000 0.277 6 P C -1.002 176.333 177.300 0.059 0.000 1.240 6 P CA -0.396 62.727 63.100 0.037 0.000 0.798 6 P CB 0.623 32.332 31.700 0.016 0.000 0.979 7 A N 1.521 124.378 122.820 0.061 0.000 2.301 7 A HA 0.519 4.839 4.320 -0.000 0.000 0.312 7 A C 0.180 177.792 177.584 0.046 0.000 1.182 7 A CA -0.410 51.671 52.037 0.073 0.000 0.826 7 A CB 0.139 19.181 19.000 0.071 0.000 1.134 7 A HN 0.502 nan 8.150 nan 0.000 0.501 8 T N 2.582 117.163 114.554 0.046 0.000 2.780 8 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 8 T C 0.333 175.060 174.700 0.044 0.000 0.949 8 T CA 0.222 62.344 62.100 0.037 0.000 1.074 8 T CB 0.392 69.280 68.868 0.033 0.000 0.910 8 T HN 0.872 nan 8.240 nan 0.000 0.501 9 T N 0.066 114.643 114.554 0.039 0.000 2.876 9 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 9 T C 0.055 174.782 174.700 0.045 0.000 1.014 9 T CA -0.977 61.148 62.100 0.042 0.000 0.986 9 T CB 1.716 70.604 68.868 0.034 0.000 1.021 9 T HN 0.564 nan 8.240 nan 0.000 0.458 10 T N -0.181 114.408 114.554 0.058 0.000 2.949 10 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 10 T C -0.632 174.101 174.700 0.054 0.000 1.034 10 T CA -0.916 61.222 62.100 0.063 0.000 1.018 10 T CB 1.901 70.825 68.868 0.094 0.000 1.135 10 T HN 0.855 nan 8.240 nan 0.000 0.532 11 Q N 0.510 120.336 119.800 0.043 0.000 2.333 11 Q HA 0.473 4.813 4.340 -0.000 0.000 0.268 11 Q C 0.078 176.098 176.000 0.034 0.000 1.007 11 Q CA -0.654 55.165 55.803 0.027 0.000 0.810 11 Q CB 1.328 30.067 28.738 0.001 0.000 1.264 11 Q HN 0.981 nan 8.270 nan 0.000 0.452 12 T N -0.116 114.460 114.554 0.036 0.000 3.084 12 T HA 0.478 4.828 4.350 -0.000 0.000 0.270 12 T C 0.422 175.130 174.700 0.013 0.000 1.008 12 T CA 0.127 62.237 62.100 0.017 0.000 0.900 12 T CB 0.749 69.627 68.868 0.016 0.000 1.084 12 T HN 0.498 nan 8.240 nan 0.000 0.538 13 G N 0.559 109.377 108.800 0.029 0.000 2.766 13 G HA2 0.561 4.520 3.960 -0.000 0.000 0.288 13 G HA3 0.561 4.520 3.960 -0.000 0.000 0.288 13 G C -1.442 173.512 174.900 0.090 0.000 1.408 13 G CA -1.137 43.998 45.100 0.058 0.000 0.852 13 G HN 0.169 nan 8.290 nan 0.000 0.487 14 F N 2.187 122.127 119.950 -0.018 0.000 2.602 14 F HA 0.244 4.771 4.527 -0.000 0.000 0.367 14 F C 1.824 177.617 175.800 -0.012 0.000 1.126 14 F CA -0.615 57.377 58.000 -0.015 0.000 1.321 14 F CB 0.579 39.568 39.000 -0.018 0.000 1.094 14 F HN 0.554 nan 8.300 nan 0.000 0.594 15 R N 3.876 123.907 120.500 -0.782 0.000 2.566 15 R HA 0.290 4.630 4.340 -0.000 0.000 0.273 15 R C 0.775 176.863 176.300 -0.353 0.000 0.981 15 R CA 0.572 56.349 56.100 -0.538 0.000 1.091 15 R CB -0.667 29.283 30.300 -0.583 0.000 0.924 15 R HN 1.200 nan 8.270 nan 0.000 0.411 16 G N 2.130 110.837 108.800 -0.154 0.000 2.175 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 16 G C 0.411 175.307 174.900 -0.007 0.000 0.982 16 G CA 0.165 45.228 45.100 -0.062 0.000 0.641 16 G HN 0.559 nan 8.290 nan 0.000 0.527 17 L N 0.502 121.727 121.223 0.003 0.000 2.607 17 L HA 0.423 4.763 4.340 -0.000 0.000 0.228 17 L C 1.783 178.656 176.870 0.005 0.000 1.123 17 L CA 0.657 55.510 54.840 0.022 0.000 0.890 17 L CB 0.377 42.467 42.059 0.052 0.000 1.103 17 L HN 0.405 nan 8.230 nan 0.000 0.468 18 S N 1.041 116.741 115.700 -0.002 0.000 3.631 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.366 18 S C 0.199 174.810 174.600 0.018 0.000 0.993 18 S CA 0.586 58.790 58.200 0.006 0.000 1.167 18 S CB -0.845 62.359 63.200 0.005 0.000 0.909 18 S HN 0.338 nan 8.310 nan 0.000 0.478 19 M N 1.013 120.627 119.600 0.022 0.000 2.268 19 M HA 0.637 5.117 4.480 -0.000 0.000 0.344 19 M C 0.642 176.973 176.300 0.051 0.000 1.106 19 M CA 0.286 55.610 55.300 0.039 0.000 1.010 19 M CB 2.002 34.622 32.600 0.033 0.000 1.649 19 M HN 0.510 nan 8.290 nan 0.000 0.443 20 G N 1.945 110.794 108.800 0.080 0.000 2.356 20 G HA2 0.091 4.051 3.960 -0.000 0.000 0.300 20 G HA3 0.091 4.051 3.960 -0.000 0.000 0.300 20 G C -1.816 173.156 174.900 0.120 0.000 1.331 20 G CA -1.041 44.122 45.100 0.104 0.000 0.905 20 G HN 0.620 nan 8.290 nan 0.000 0.587 21 E N -1.145 119.133 120.200 0.131 0.000 2.349 21 E HA 0.495 4.845 4.350 -0.000 0.000 0.265 21 E C -0.596 176.042 176.600 0.063 0.000 1.064 21 E CA -0.465 55.991 56.400 0.094 0.000 0.886 21 E CB 2.164 31.917 29.700 0.088 0.000 1.036 21 E HN 0.307 nan 8.360 nan 0.000 0.413 22 V N 4.238 124.179 119.914 0.046 0.000 2.419 22 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 22 V C -0.596 175.526 176.094 0.045 0.000 1.017 22 V CA -0.536 61.791 62.300 0.046 0.000 0.844 22 V CB 0.676 32.524 31.823 0.042 0.000 1.011 22 V HN 0.470 nan 8.190 nan 0.000 0.429 23 L N 3.316 124.575 121.223 0.060 0.000 2.370 23 L HA 0.609 4.948 4.340 -0.000 0.000 0.266 23 L C -0.672 176.271 176.870 0.122 0.000 1.002 23 L CA -0.934 53.952 54.840 0.076 0.000 0.818 23 L CB 2.298 44.394 42.059 0.062 0.000 1.325 23 L HN 0.592 nan 8.230 nan 0.000 0.418 24 H N 3.393 122.475 119.070 0.021 0.000 2.705 24 H HA 0.279 4.835 4.556 -0.000 0.000 0.291 24 H C -2.060 173.284 175.328 0.027 0.000 1.085 24 H CA -1.985 54.076 56.048 0.022 0.000 1.357 24 H CB 1.402 31.175 29.762 0.018 0.000 1.419 24 H HN 0.230 nan 8.280 nan 0.000 0.462 25 P HA -0.227 nan 4.420 nan 0.000 0.216 25 P C 1.073 178.247 177.300 -0.210 0.000 1.154 25 P CA 2.142 65.128 63.100 -0.190 0.000 0.865 25 P CB 0.187 31.784 31.700 -0.173 0.000 0.789 26 A N -1.189 121.394 122.820 -0.395 0.000 1.933 26 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 26 A C 2.221 179.787 177.584 -0.030 0.000 1.175 26 A CA 2.305 54.231 52.037 -0.184 0.000 0.628 26 A CB -1.795 17.110 19.000 -0.158 0.000 0.814 26 A HN 0.170 nan 8.150 nan 0.000 0.444 27 T N -0.324 114.256 114.554 0.042 0.000 2.777 27 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 27 T C 1.900 176.656 174.700 0.093 0.000 1.040 27 T CA 1.543 63.712 62.100 0.115 0.000 1.141 27 T CB -0.424 68.548 68.868 0.173 0.000 0.868 27 T HN 0.167 nan 8.240 nan 0.000 0.444 28 V N 1.623 121.584 119.914 0.078 0.000 2.295 28 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 28 V C 2.493 178.615 176.094 0.047 0.000 1.049 28 V CA 1.794 64.163 62.300 0.115 0.000 1.024 28 V CB -0.590 31.284 31.823 0.085 0.000 0.648 28 V HN 0.428 nan 8.190 nan 0.000 0.447 29 K N 0.375 120.766 120.400 -0.015 0.000 2.020 29 K HA -0.240 4.079 4.320 -0.000 0.000 0.212 29 K C 2.205 178.797 176.600 -0.012 0.000 1.050 29 K CA 1.850 58.110 56.287 -0.045 0.000 0.929 29 K CB -0.465 32.008 32.500 -0.045 0.000 0.714 29 K HN 0.419 nan 8.250 nan 0.000 0.443 30 A N 1.506 124.342 122.820 0.026 0.000 1.883 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 30 A C 1.900 179.533 177.584 0.082 0.000 1.186 30 A CA 1.949 54.016 52.037 0.050 0.000 0.624 30 A CB -0.455 18.582 19.000 0.061 0.000 0.822 30 A HN 0.351 nan 8.150 nan 0.000 0.444 31 K N -0.169 120.309 120.400 0.130 0.000 2.097 31 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 31 K C 1.979 178.741 176.600 0.271 0.000 1.050 31 K CA 1.355 57.778 56.287 0.226 0.000 0.938 31 K CB -0.206 32.475 32.500 0.301 0.000 0.718 31 K HN 0.437 nan 8.250 nan 0.000 0.442 32 K N 1.306 121.728 120.400 0.037 0.000 2.097 32 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 32 K C 2.041 178.611 176.600 -0.050 0.000 1.049 32 K CA 1.360 57.494 56.287 -0.255 0.000 0.933 32 K CB 0.023 32.218 32.500 -0.508 0.000 0.717 32 K HN 0.253 nan 8.250 nan 0.000 0.442 33 E N 0.294 120.492 120.200 -0.002 0.000 2.047 33 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 33 E C 2.160 178.804 176.600 0.075 0.000 0.987 33 E CA 0.689 57.106 56.400 0.027 0.000 0.799 33 E CB -0.022 29.691 29.700 0.022 0.000 0.752 33 E HN 0.195 nan 8.360 nan 0.000 0.449 34 R N 1.137 121.696 120.500 0.098 0.000 2.094 34 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 34 R C 1.434 177.833 176.300 0.164 0.000 1.137 34 R CA 2.153 58.327 56.100 0.123 0.000 0.943 34 R CB -0.139 30.235 30.300 0.124 0.000 0.850 34 R HN 0.069 nan 8.270 nan 0.000 0.433 35 D N 0.139 120.656 120.400 0.195 0.000 2.219 35 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 35 D C 1.519 177.966 176.300 0.244 0.000 0.970 35 D CA 1.244 55.392 54.000 0.246 0.000 0.851 35 D CB -0.142 40.864 40.800 0.343 0.000 0.943 35 D HN 0.422 nan 8.370 nan 0.000 0.488 36 A N 0.508 123.427 122.820 0.166 0.000 2.172 36 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 36 A C 1.863 179.530 177.584 0.138 0.000 1.154 36 A CA 0.709 52.823 52.037 0.129 0.000 0.701 36 A CB -0.453 18.581 19.000 0.057 0.000 0.789 36 A HN 0.221 nan 8.150 nan 0.000 0.465 37 Q N -1.435 118.467 119.800 0.170 0.000 2.437 37 Q HA -0.083 4.257 4.340 -0.000 0.000 0.210 37 Q C -0.179 175.895 176.000 0.122 0.000 0.972 37 Q CA -0.052 55.847 55.803 0.159 0.000 0.903 37 Q CB -0.193 28.667 28.738 0.204 0.000 0.967 37 Q HN 0.665 nan 8.270 nan 0.000 0.486 38 Y N 3.065 123.322 120.300 -0.071 0.000 2.815 38 Y HA -0.009 4.541 4.550 -0.000 0.000 0.346 38 Y C -2.076 173.673 175.900 -0.252 0.000 1.267 38 Y CA -2.723 55.119 58.100 -0.429 0.000 1.604 38 Y CB -0.116 38.243 38.460 -0.168 0.000 1.218 38 Y HN 0.043 nan 8.280 nan 0.000 0.527 39 P HA 0.052 nan 4.420 nan 0.000 0.266 39 P C -2.450 174.842 177.300 -0.013 0.000 1.195 39 P CA -0.720 62.394 63.100 0.024 0.000 0.768 39 P CB 0.070 31.811 31.700 0.067 0.000 0.838 40 P HA 0.081 nan 4.420 nan 0.000 0.272 40 P C -0.549 176.763 177.300 0.020 0.000 1.240 40 P CA -0.259 62.812 63.100 -0.047 0.000 0.791 40 P CB 0.423 32.103 31.700 -0.034 0.000 0.978 41 A N 2.229 125.065 122.820 0.027 0.000 2.561 41 A HA 0.103 4.423 4.320 -0.000 0.000 0.234 41 A C 0.645 178.246 177.584 0.028 0.000 1.055 41 A CA -0.025 52.064 52.037 0.086 0.000 0.756 41 A CB -0.803 18.160 19.000 -0.062 0.000 0.986 41 A HN 0.513 nan 8.150 nan 0.000 0.505 42 L N 1.391 122.653 121.223 0.064 0.000 2.452 42 L HA 0.361 4.700 4.340 -0.000 0.000 0.267 42 L C 1.244 178.079 176.870 -0.058 0.000 1.188 42 L CA -0.299 54.540 54.840 -0.002 0.000 0.821 42 L CB 0.466 42.538 42.059 0.021 0.000 1.102 42 L HN 0.882 nan 8.230 nan 0.000 0.470 43 A N 2.101 124.894 122.820 -0.046 0.000 2.555 43 A HA 0.373 4.693 4.320 -0.000 0.000 0.233 43 A C 0.493 178.041 177.584 -0.060 0.000 1.060 43 A CA 0.085 52.092 52.037 -0.050 0.000 0.759 43 A CB 0.012 18.992 19.000 -0.033 0.000 0.995 43 A HN 0.823 nan 8.150 nan 0.000 0.506 44 A N 1.313 124.094 122.820 -0.065 0.000 2.483 44 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 44 A C 0.608 178.173 177.584 -0.032 0.000 1.070 44 A CA 0.419 52.420 52.037 -0.060 0.000 0.770 44 A CB -0.302 18.666 19.000 -0.054 0.000 1.008 44 A HN 2.248 nan 8.150 nan 0.000 0.497 45 V N -0.194 119.708 119.914 -0.020 0.000 3.145 45 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 45 V C 0.203 176.300 176.094 0.005 0.000 1.238 45 V CA -1.231 61.067 62.300 -0.002 0.000 1.066 45 V CB 1.113 32.943 31.823 0.011 0.000 1.144 45 V HN 0.965 nan 8.190 nan 0.000 0.465 46 K N 0.691 121.099 120.400 0.013 0.000 2.472 46 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 46 K C 1.118 177.730 176.600 0.020 0.000 1.028 46 K CA 0.650 56.946 56.287 0.014 0.000 1.045 46 K CB 0.922 33.432 32.500 0.017 0.000 0.902 46 K HN 1.000 nan 8.250 nan 0.000 0.478 47 A N 4.621 127.450 122.820 0.014 0.000 2.168 47 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 47 A C 0.117 177.713 177.584 0.020 0.000 1.152 47 A CA 0.981 53.028 52.037 0.017 0.000 0.716 47 A CB 0.020 19.026 19.000 0.010 0.000 0.794 47 A HN 0.833 nan 8.150 nan 0.000 0.465 48 E N -1.529 118.681 120.200 0.017 0.000 2.274 48 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 48 E C -0.331 176.275 176.600 0.010 0.000 0.891 48 E CA 0.066 56.472 56.400 0.010 0.000 0.784 48 E CB 1.834 31.538 29.700 0.007 0.000 1.225 48 E HN 0.562 nan 8.360 nan 0.000 0.412 49 G N 3.053 111.856 108.800 0.005 0.000 2.353 49 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.424 49 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.424 49 G C -2.899 171.996 174.900 -0.007 0.000 1.320 49 G CA -1.215 43.884 45.100 -0.002 0.000 0.995 49 G HN 0.367 nan 8.290 nan 0.000 0.580 50 P HA 0.328 nan 4.420 nan 0.000 0.267 50 P C -2.293 174.987 177.300 -0.032 0.000 1.200 50 P CA -0.706 62.374 63.100 -0.033 0.000 0.772 50 P CB 0.195 31.862 31.700 -0.055 0.000 0.855 51 P HA -0.002 nan 4.420 nan 0.000 0.278 51 P C 0.892 178.149 177.300 -0.071 0.000 1.238 51 P CA -0.284 62.798 63.100 -0.030 0.000 0.794 51 P CB 0.828 32.517 31.700 -0.018 0.000 0.955 52 V N 0.070 119.929 119.914 -0.092 0.000 3.078 52 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 52 V C 2.099 178.107 176.094 -0.144 0.000 1.122 52 V CA 1.903 64.101 62.300 -0.170 0.000 1.141 52 V CB -2.072 29.552 31.823 -0.331 0.000 0.735 52 V HN 0.626 nan 8.190 nan 0.000 0.498 53 S N 0.263 115.907 115.700 -0.092 0.000 2.419 53 S HA -0.264 4.206 4.470 -0.000 0.000 0.233 53 S C 1.904 176.474 174.600 -0.051 0.000 1.016 53 S CA 1.692 59.861 58.200 -0.052 0.000 0.974 53 S CB -0.504 62.681 63.200 -0.025 0.000 0.786 53 S HN 0.770 nan 8.310 nan 0.000 0.492 54 Q N 0.282 120.039 119.800 -0.072 0.000 2.134 54 Q HA 0.120 4.460 4.340 -0.000 0.000 0.195 54 Q C 2.424 178.348 176.000 -0.126 0.000 0.958 54 Q CA 1.139 56.895 55.803 -0.078 0.000 0.840 54 Q CB -0.219 28.476 28.738 -0.072 0.000 0.918 54 Q HN 0.489 nan 8.270 nan 0.000 0.467 55 V N 0.062 119.850 119.914 -0.211 0.000 2.323 55 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 55 V C 0.714 176.522 176.094 -0.476 0.000 1.041 55 V CA 1.435 63.500 62.300 -0.391 0.000 1.025 55 V CB -0.323 31.161 31.823 -0.565 0.000 0.656 55 V HN 0.162 nan 8.190 nan 0.000 0.451 56 Y N -0.635 119.603 120.300 -0.102 0.000 2.545 56 Y HA 0.381 4.931 4.550 -0.000 0.000 0.324 56 Y C 1.311 177.182 175.900 -0.050 0.000 1.220 56 Y CA -1.003 57.049 58.100 -0.080 0.000 1.290 56 Y CB 0.909 39.285 38.460 -0.139 0.000 1.355 56 Y HN -0.217 nan 8.280 nan 0.000 0.516 57 K N 0.103 120.620 120.400 0.195 0.000 2.168 57 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 57 K C 0.408 177.067 176.600 0.097 0.000 1.049 57 K CA 0.940 57.293 56.287 0.110 0.000 0.974 57 K CB 0.185 32.748 32.500 0.105 0.000 0.792 57 K HN 0.567 nan 8.250 nan 0.000 0.463 58 N N 0.439 119.217 118.700 0.129 0.000 2.553 58 N HA 0.123 4.863 4.740 -0.000 0.000 0.298 58 N C -1.896 173.716 175.510 0.170 0.000 1.596 58 N CA -0.232 52.903 53.050 0.142 0.000 0.910 58 N CB 1.062 39.647 38.487 0.163 0.000 1.336 58 N HN -0.172 nan 8.380 nan 0.000 0.497 59 V N 1.554 121.529 119.914 0.102 0.000 2.385 59 V HA 0.286 4.406 4.120 -0.000 0.000 0.269 59 V C 0.940 177.078 176.094 0.072 0.000 1.043 59 V CA -0.115 62.229 62.300 0.074 0.000 0.906 59 V CB 1.472 33.241 31.823 -0.090 0.000 0.995 59 V HN 0.251 nan 8.190 nan 0.000 0.467 60 K N 2.846 123.305 120.400 0.098 0.000 2.399 60 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 60 K C 1.144 177.794 176.600 0.083 0.000 1.103 60 K CA 0.229 56.567 56.287 0.084 0.000 0.986 60 K CB 1.001 33.557 32.500 0.093 0.000 0.952 60 K HN 0.523 nan 8.250 nan 0.000 0.541 61 V N 0.726 120.699 119.914 0.098 0.000 2.908 61 V HA 0.065 4.184 4.120 -0.000 0.000 0.240 61 V C 1.268 177.431 176.094 0.115 0.000 1.117 61 V CA 0.679 63.040 62.300 0.102 0.000 1.133 61 V CB 0.188 32.073 31.823 0.102 0.000 0.857 61 V HN 0.139 nan 8.190 nan 0.000 0.478 62 L N 1.092 122.407 121.223 0.154 0.000 2.848 62 L HA 0.341 4.680 4.340 -0.000 0.000 0.240 62 L C 2.100 179.041 176.870 0.119 0.000 1.232 62 L CA 0.412 55.367 54.840 0.192 0.000 1.031 62 L CB -0.284 41.991 42.059 0.359 0.000 1.338 62 L HN 0.383 nan 8.230 nan 0.000 0.509 63 G N 1.137 109.969 108.800 0.055 0.000 2.501 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 63 G C 1.323 176.226 174.900 0.006 0.000 1.114 63 G CA 0.871 45.970 45.100 -0.002 0.000 0.757 63 G HN 0.614 nan 8.290 nan 0.000 0.559 64 N N 0.063 118.788 118.700 0.042 0.000 2.373 64 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 64 N C 0.847 176.390 175.510 0.055 0.000 1.082 64 N CA -0.190 52.884 53.050 0.041 0.000 0.885 64 N CB -0.137 38.379 38.487 0.047 0.000 0.977 64 N HN 0.220 nan 8.380 nan 0.000 0.462 65 L N 2.277 123.552 121.223 0.088 0.000 2.461 65 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 65 L C 1.082 178.009 176.870 0.094 0.000 1.197 65 L CA -0.242 54.671 54.840 0.122 0.000 0.836 65 L CB 0.517 42.714 42.059 0.229 0.000 1.105 65 L HN 0.170 nan 8.230 nan 0.000 0.477 66 T N -1.728 112.882 114.554 0.093 0.000 2.856 66 T HA -0.015 4.335 4.350 -0.000 0.000 0.306 66 T C 0.997 175.781 174.700 0.140 0.000 1.062 66 T CA -0.367 61.779 62.100 0.078 0.000 1.083 66 T CB 1.066 69.970 68.868 0.060 0.000 0.984 66 T HN 0.778 nan 8.240 nan 0.000 0.542 67 E N 1.102 121.371 120.200 0.115 0.000 2.070 67 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 67 E C 2.320 179.066 176.600 0.244 0.000 1.004 67 E CA 1.376 57.902 56.400 0.209 0.000 0.805 67 E CB -0.646 29.123 29.700 0.115 0.000 0.744 67 E HN 0.834 nan 8.360 nan 0.000 0.451 68 A N 0.954 123.862 122.820 0.146 0.000 1.877 68 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 68 A C 1.962 179.617 177.584 0.118 0.000 1.186 68 A CA 1.815 53.919 52.037 0.111 0.000 0.620 68 A CB -0.602 18.438 19.000 0.066 0.000 0.822 68 A HN 0.367 nan 8.150 nan 0.000 0.443 69 E N -1.498 118.781 120.200 0.131 0.000 2.077 69 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 69 E C 1.773 178.481 176.600 0.180 0.000 0.989 69 E CA 1.363 57.843 56.400 0.133 0.000 0.800 69 E CB -0.276 29.501 29.700 0.129 0.000 0.746 69 E HN 0.697 nan 8.360 nan 0.000 0.452 70 F N 1.279 121.277 119.950 0.081 0.000 2.146 70 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 70 F C 1.853 177.683 175.800 0.050 0.000 1.096 70 F CA 1.236 59.285 58.000 0.081 0.000 1.275 70 F CB -0.069 39.004 39.000 0.123 0.000 1.008 70 F HN -0.094 nan 8.300 nan 0.000 0.480 71 L N -0.089 121.160 121.223 0.044 0.000 2.156 71 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 71 L C 2.637 179.436 176.870 -0.118 0.000 1.095 71 L CA 1.196 55.977 54.840 -0.100 0.000 0.770 71 L CB -0.707 41.380 42.059 0.046 0.000 0.914 71 L HN 0.117 nan 8.230 nan 0.000 0.439 72 R N 0.103 120.579 120.500 -0.040 0.000 2.091 72 R HA -0.165 4.174 4.340 -0.000 0.000 0.238 72 R C 2.190 178.450 176.300 -0.066 0.000 1.136 72 R CA 2.105 58.189 56.100 -0.027 0.000 0.959 72 R CB -0.267 30.054 30.300 0.035 0.000 0.856 72 R HN 0.239 nan 8.270 nan 0.000 0.437 73 T N 1.155 115.661 114.554 -0.080 0.000 2.746 73 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 73 T C 1.812 176.343 174.700 -0.283 0.000 1.039 73 T CA 1.394 63.411 62.100 -0.138 0.000 1.142 73 T CB -0.074 68.736 68.868 -0.097 0.000 0.866 73 T HN 0.159 nan 8.240 nan 0.000 0.444 74 M N 1.393 120.777 119.600 -0.361 0.000 2.159 74 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 74 M C 2.515 178.664 176.300 -0.252 0.000 1.063 74 M CA 1.459 56.563 55.300 -0.327 0.000 1.110 74 M CB -1.785 30.586 32.600 -0.383 0.000 1.374 74 M HN 0.254 nan 8.290 nan 0.000 0.411 75 T N 1.055 115.468 114.554 -0.234 0.000 2.746 75 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 75 T C 1.926 176.416 174.700 -0.351 0.000 1.039 75 T CA 1.613 63.581 62.100 -0.221 0.000 1.142 75 T CB -0.317 68.456 68.868 -0.159 0.000 0.866 75 T HN 0.479 nan 8.240 nan 0.000 0.444 76 A N 1.154 123.672 122.820 -0.503 0.000 1.877 76 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 76 A C 2.309 179.219 177.584 -1.122 0.000 1.186 76 A CA 1.153 52.565 52.037 -1.042 0.000 0.620 76 A CB -0.818 17.349 19.000 -1.389 0.000 0.822 76 A HN 0.492 nan 8.150 nan 0.000 0.443 77 I N -0.267 119.938 120.570 -0.608 0.000 2.208 77 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 77 I C 2.622 178.649 176.117 -0.151 0.000 1.097 77 I CA 1.829 63.001 61.300 -0.213 0.000 1.363 77 I CB -0.562 37.357 38.000 -0.134 0.000 1.051 77 I HN 0.298 nan 8.210 nan 0.000 0.413 78 T N -0.077 114.363 114.554 -0.190 0.000 2.652 78 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 78 T C 1.777 176.412 174.700 -0.109 0.000 1.039 78 T CA 1.463 63.490 62.100 -0.122 0.000 1.153 78 T CB -0.309 68.496 68.868 -0.105 0.000 0.863 78 T HN 0.396 nan 8.240 nan 0.000 0.428 79 E N -0.467 119.621 120.200 -0.187 0.000 2.118 79 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 79 E C 2.057 178.709 176.600 0.087 0.000 0.992 79 E CA 1.073 57.405 56.400 -0.113 0.000 0.804 79 E CB -0.040 29.509 29.700 -0.253 0.000 0.741 79 E HN 0.579 nan 8.360 nan 0.000 0.458 80 W N -0.529 120.787 121.300 0.027 0.000 2.523 80 W HA 0.006 4.666 4.660 -0.000 0.000 0.278 80 W C 1.930 178.472 176.519 0.039 0.000 1.236 80 W CA 0.375 57.797 57.345 0.130 0.000 1.306 80 W CB -0.406 29.109 29.460 0.092 0.000 1.101 80 W HN -0.056 nan 8.180 nan 0.000 0.577 81 V N -0.566 119.420 119.914 0.120 0.000 2.911 81 V HA 0.039 4.159 4.120 -0.000 0.000 0.237 81 V C 0.979 176.971 176.094 -0.168 0.000 1.156 81 V CA 1.432 63.665 62.300 -0.113 0.000 1.180 81 V CB -0.089 31.566 31.823 -0.280 0.000 0.932 81 V HN 0.075 nan 8.190 nan 0.000 0.483 82 S N -0.392 115.212 115.700 -0.159 0.000 2.569 82 S HA 0.299 4.769 4.470 -0.000 0.000 0.215 82 S C -1.752 172.780 174.600 -0.115 0.000 1.096 82 S CA -0.681 57.370 58.200 -0.248 0.000 1.183 82 S CB 0.828 63.791 63.200 -0.395 0.000 1.324 82 S HN 0.321 nan 8.310 nan 0.000 0.421 83 P HA -0.111 nan 4.420 nan 0.000 0.220 83 P C 1.115 178.403 177.300 -0.021 0.000 1.148 83 P CA 1.212 64.297 63.100 -0.026 0.000 0.803 83 P CB 0.165 31.871 31.700 0.009 0.000 0.782 84 Q N 0.125 119.907 119.800 -0.030 0.000 2.163 84 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 84 Q C 1.918 177.919 176.000 0.002 0.000 0.954 84 Q CA 1.371 57.167 55.803 -0.011 0.000 0.851 84 Q CB -0.312 28.419 28.738 -0.012 0.000 0.928 84 Q HN 0.392 nan 8.270 nan 0.000 0.459 85 E N -0.296 119.903 120.200 -0.001 0.000 2.250 85 E HA 0.234 4.584 4.350 -0.000 0.000 0.192 85 E C 0.955 177.592 176.600 0.062 0.000 0.986 85 E CA 0.633 57.067 56.400 0.058 0.000 0.849 85 E CB 0.056 29.845 29.700 0.149 0.000 0.797 85 E HN 0.346 nan 8.360 nan 0.000 0.482 86 G N 0.084 108.904 108.800 0.033 0.000 2.584 86 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.229 86 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.229 86 G C 1.081 176.021 174.900 0.067 0.000 1.320 86 G CA -0.352 44.766 45.100 0.029 0.000 0.891 86 G HN 0.253 nan 8.290 nan 0.000 0.573 87 C N 0.326 119.662 119.300 0.061 0.000 2.422 87 C HA 0.058 4.518 4.460 -0.000 0.000 0.279 87 C C 3.224 178.317 174.990 0.172 0.000 1.305 87 C CA 2.480 61.565 59.018 0.113 0.000 1.757 87 C CB -1.722 26.056 27.740 0.063 0.000 1.962 87 C HN 1.243 nan 8.230 nan 0.000 0.499 88 T N -2.453 112.174 114.554 0.122 0.000 3.160 88 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 88 T C 1.389 176.133 174.700 0.072 0.000 1.147 88 T CA 0.563 62.725 62.100 0.103 0.000 1.064 88 T CB -0.648 68.258 68.868 0.063 0.000 0.949 88 T HN 0.576 nan 8.240 nan 0.000 0.526 89 Y N 1.226 121.518 120.300 -0.013 0.000 2.151 89 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 89 Y C 2.339 178.174 175.900 -0.109 0.000 1.166 89 Y CA 1.111 59.175 58.100 -0.060 0.000 1.163 89 Y CB -0.523 37.900 38.460 -0.063 0.000 0.974 89 Y HN 0.383 nan 8.280 nan 0.000 0.511 90 C N -1.604 117.659 119.300 -0.061 0.000 2.609 90 C HA 0.187 4.647 4.460 -0.000 0.000 0.305 90 C C 0.509 175.387 174.990 -0.186 0.000 1.319 90 C CA -0.369 58.532 59.018 -0.194 0.000 1.793 90 C CB -0.749 26.868 27.740 -0.206 0.000 2.260 90 C HN 0.319 nan 8.230 nan 0.000 0.535 91 H N 1.515 120.607 119.070 0.036 0.000 2.467 91 H HA 0.221 4.776 4.556 -0.000 0.000 0.331 91 H C -0.800 174.516 175.328 -0.021 0.000 1.120 91 H CA 0.003 56.073 56.048 0.037 0.000 1.270 91 H CB 0.792 30.584 29.762 0.050 0.000 1.466 91 H HN 0.198 nan 8.280 nan 0.000 0.504 92 D N 2.164 122.624 120.400 0.099 0.000 2.382 92 D HA -0.085 4.555 4.640 -0.000 0.000 0.259 92 D C 1.171 177.506 176.300 0.057 0.000 1.224 92 D CA 0.319 54.343 54.000 0.041 0.000 0.894 92 D CB 0.508 41.310 40.800 0.004 0.000 1.127 92 D HN 0.646 nan 8.370 nan 0.000 0.487 93 E N 3.087 123.309 120.200 0.037 0.000 2.209 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 93 E C 0.509 177.113 176.600 0.007 0.000 0.993 93 E CA 1.022 57.436 56.400 0.022 0.000 0.819 93 E CB 0.169 29.879 29.700 0.017 0.000 0.745 93 E HN 0.562 nan 8.360 nan 0.000 0.477 94 N N -0.041 118.663 118.700 0.007 0.000 2.280 94 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 94 N C -0.512 175.000 175.510 0.004 0.000 1.109 94 N CA -0.069 52.983 53.050 0.003 0.000 0.855 94 N CB 0.520 39.009 38.487 0.003 0.000 0.974 94 N HN -0.077 nan 8.380 nan 0.000 0.482 95 N N 0.580 119.284 118.700 0.006 0.000 2.875 95 N HA 0.124 4.864 4.740 -0.000 0.000 0.253 95 N C -0.208 175.317 175.510 0.024 0.000 1.296 95 N CA -0.185 52.870 53.050 0.008 0.000 0.816 95 N CB 0.550 39.037 38.487 0.000 0.000 1.504 95 N HN -0.074 nan 8.380 nan 0.000 0.582 96 L N 1.057 122.281 121.223 0.001 0.000 2.376 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 96 L C 1.977 178.935 176.870 0.147 0.000 1.133 96 L CA 1.063 55.894 54.840 -0.015 0.000 0.816 96 L CB -0.119 41.790 42.059 -0.250 0.000 0.933 96 L HN 0.526 nan 8.230 nan 0.000 0.449 97 A N -0.843 122.024 122.820 0.077 0.000 2.169 97 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 97 A C 1.436 178.980 177.584 -0.067 0.000 1.153 97 A CA 0.272 52.352 52.037 0.072 0.000 0.756 97 A CB -0.126 18.911 19.000 0.062 0.000 0.813 97 A HN 0.280 nan 8.150 nan 0.000 0.471 98 S N 0.354 115.990 115.700 -0.107 0.000 2.549 98 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 98 S C 0.442 174.714 174.600 -0.547 0.000 1.321 98 S CA -0.307 57.762 58.200 -0.218 0.000 1.054 98 S CB 0.354 63.483 63.200 -0.119 0.000 0.899 98 S HN 0.494 nan 8.310 nan 0.000 0.497 99 E N 3.462 123.340 120.200 -0.538 0.000 2.451 99 E HA 0.194 4.544 4.350 -0.000 0.000 0.194 99 E C 1.443 177.875 176.600 -0.280 0.000 1.027 99 E CA 0.015 56.011 56.400 -0.673 0.000 0.914 99 E CB 0.122 29.603 29.700 -0.364 0.000 1.054 99 E HN 0.730 nan 8.360 nan 0.000 0.461 100 A N 1.546 124.243 122.820 -0.206 0.000 2.015 100 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 100 A C 1.076 178.619 177.584 -0.069 0.000 1.163 100 A CA 0.857 52.835 52.037 -0.099 0.000 0.646 100 A CB -0.032 18.922 19.000 -0.077 0.000 0.806 100 A HN 0.030 nan 8.150 nan 0.000 0.448 101 K N 0.035 120.370 120.400 -0.108 0.000 2.201 101 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 101 K C 0.634 177.167 176.600 -0.113 0.000 1.027 101 K CA -0.239 55.969 56.287 -0.132 0.000 0.909 101 K CB 0.770 33.136 32.500 -0.223 0.000 1.062 101 K HN 0.467 nan 8.250 nan 0.000 0.465 102 Y N 2.731 123.001 120.300 -0.050 0.000 2.193 102 Y HA -0.114 4.436 4.550 -0.000 0.000 0.285 102 Y C -1.218 174.687 175.900 0.007 0.000 1.166 102 Y CA 0.766 58.860 58.100 -0.010 0.000 1.181 102 Y CB -1.655 36.798 38.460 -0.010 0.000 0.976 102 Y HN 0.510 nan 8.280 nan 0.000 0.520 103 P HA -0.196 nan 4.420 nan 0.000 0.219 103 P C 1.281 178.531 177.300 -0.084 0.000 1.146 103 P CA 1.773 64.666 63.100 -0.344 0.000 0.808 103 P CB -0.355 31.011 31.700 -0.556 0.000 0.779 104 Y N 1.205 121.376 120.300 -0.216 0.000 2.097 104 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 104 Y C 2.112 177.978 175.900 -0.056 0.000 1.152 104 Y CA 1.862 59.861 58.100 -0.169 0.000 1.136 104 Y CB -1.007 37.336 38.460 -0.196 0.000 0.975 104 Y HN -0.154 nan 8.280 nan 0.000 0.498 105 V N -2.730 117.347 119.914 0.271 0.000 2.515 105 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 105 V C 2.048 178.213 176.094 0.118 0.000 1.058 105 V CA 1.619 64.043 62.300 0.208 0.000 1.064 105 V CB -1.436 30.506 31.823 0.199 0.000 0.675 105 V HN 0.265 nan 8.190 nan 0.000 0.461 106 V N 1.361 121.352 119.914 0.129 0.000 2.295 106 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 106 V C 3.175 179.315 176.094 0.076 0.000 1.049 106 V CA 2.309 64.687 62.300 0.130 0.000 1.024 106 V CB -1.418 30.523 31.823 0.197 0.000 0.648 106 V HN 0.653 nan 8.190 nan 0.000 0.447 107 A N 0.160 122.987 122.820 0.012 0.000 1.940 107 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 107 A C 2.350 179.902 177.584 -0.053 0.000 1.176 107 A CA 2.275 54.285 52.037 -0.044 0.000 0.631 107 A CB -0.580 18.344 19.000 -0.127 0.000 0.814 107 A HN 0.515 nan 8.150 nan 0.000 0.446 108 R N -0.774 119.671 120.500 -0.091 0.000 2.083 108 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 108 R C 2.329 178.655 176.300 0.044 0.000 1.137 108 R CA 1.901 57.973 56.100 -0.047 0.000 0.951 108 R CB -0.262 30.015 30.300 -0.037 0.000 0.851 108 R HN 0.357 nan 8.270 nan 0.000 0.434 109 R N 0.180 120.726 120.500 0.078 0.000 2.096 109 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 109 R C 2.005 178.399 176.300 0.158 0.000 1.127 109 R CA 1.814 57.996 56.100 0.136 0.000 0.968 109 R CB -0.270 30.114 30.300 0.141 0.000 0.861 109 R HN 0.301 nan 8.270 nan 0.000 0.440 110 M N -0.272 119.394 119.600 0.110 0.000 2.229 110 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 110 M C 2.129 178.468 176.300 0.065 0.000 1.063 110 M CA 1.185 56.540 55.300 0.092 0.000 1.114 110 M CB -0.521 32.130 32.600 0.086 0.000 1.387 110 M HN 0.177 nan 8.290 nan 0.000 0.420 111 L N 0.062 121.321 121.223 0.060 0.000 2.046 111 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 111 L C 2.359 179.277 176.870 0.079 0.000 1.077 111 L CA 1.396 56.274 54.840 0.063 0.000 0.747 111 L CB -0.457 41.635 42.059 0.054 0.000 0.896 111 L HN 0.353 nan 8.230 nan 0.000 0.432 112 E N -0.525 119.741 120.200 0.110 0.000 2.077 112 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 112 E C 2.177 178.843 176.600 0.109 0.000 0.989 112 E CA 1.310 57.802 56.400 0.154 0.000 0.800 112 E CB -0.133 29.702 29.700 0.225 0.000 0.746 112 E HN 0.431 nan 8.360 nan 0.000 0.452 113 M N 0.574 120.190 119.600 0.028 0.000 2.086 113 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 113 M C 2.089 178.264 176.300 -0.208 0.000 1.067 113 M CA 1.543 56.634 55.300 -0.349 0.000 1.116 113 M CB -0.070 32.388 32.600 -0.238 0.000 1.348 113 M HN 0.034 nan 8.290 nan 0.000 0.407 114 T N 0.212 114.730 114.554 -0.061 0.000 2.746 114 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 114 T C 1.708 176.416 174.700 0.014 0.000 1.039 114 T CA 1.471 63.559 62.100 -0.019 0.000 1.142 114 T CB -0.278 68.597 68.868 0.013 0.000 0.866 114 T HN 0.444 nan 8.240 nan 0.000 0.444 115 R N 0.918 121.439 120.500 0.035 0.000 2.092 115 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 115 R C 2.773 179.107 176.300 0.056 0.000 1.119 115 R CA 1.156 57.292 56.100 0.059 0.000 0.970 115 R CB -0.404 29.942 30.300 0.077 0.000 0.864 115 R HN 0.352 nan 8.270 nan 0.000 0.440 116 A N 1.072 123.915 122.820 0.039 0.000 1.898 116 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 116 A C 2.115 179.783 177.584 0.140 0.000 1.181 116 A CA 1.166 53.243 52.037 0.068 0.000 0.620 116 A CB -0.454 18.574 19.000 0.047 0.000 0.819 116 A HN 0.175 nan 8.150 nan 0.000 0.442 117 I N 0.181 120.824 120.570 0.121 0.000 2.127 117 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 117 I C 1.828 178.057 176.117 0.187 0.000 1.075 117 I CA 1.387 62.816 61.300 0.216 0.000 1.334 117 I CB -0.424 37.620 38.000 0.074 0.000 1.040 117 I HN 0.296 nan 8.210 nan 0.000 0.405 118 N N -0.093 118.670 118.700 0.105 0.000 2.457 118 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 118 N C 1.629 177.175 175.510 0.061 0.000 1.050 118 N CA 1.162 54.262 53.050 0.084 0.000 0.906 118 N CB -0.081 38.449 38.487 0.071 0.000 0.968 118 N HN 0.382 nan 8.380 nan 0.000 0.445 119 T N 0.291 114.874 114.554 0.050 0.000 3.004 119 T HA 0.120 4.470 4.350 -0.000 0.000 0.243 119 T C 1.308 175.978 174.700 -0.049 0.000 1.020 119 T CA 0.430 62.535 62.100 0.009 0.000 1.145 119 T CB 0.133 69.010 68.868 0.016 0.000 0.876 119 T HN 0.140 nan 8.240 nan 0.000 0.449 120 N N -0.439 118.207 118.700 -0.090 0.000 2.282 120 N HA 0.118 4.858 4.740 -0.000 0.000 0.185 120 N C -0.149 175.028 175.510 -0.556 0.000 1.099 120 N CA 0.224 53.076 53.050 -0.330 0.000 0.878 120 N CB 0.245 38.475 38.487 -0.428 0.000 0.993 120 N HN 0.486 nan 8.380 nan 0.000 0.481 121 W N 0.826 122.133 121.300 0.012 0.000 1.894 121 W HA 0.188 4.848 4.660 -0.000 0.000 0.342 121 W C 1.207 177.727 176.519 0.002 0.000 0.861 121 W CA -0.443 56.918 57.345 0.026 0.000 2.584 121 W CB 0.019 29.522 29.460 0.072 0.000 1.373 121 W HN -0.049 nan 8.180 nan 0.000 0.599 122 T N -3.000 111.593 114.554 0.065 0.000 2.977 122 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 122 T C 1.477 176.147 174.700 -0.050 0.000 1.105 122 T CA 1.266 63.374 62.100 0.014 0.000 1.116 122 T CB 0.137 68.983 68.868 -0.037 0.000 0.878 122 T HN 0.098 nan 8.240 nan 0.000 0.509 123 Q N -0.119 119.578 119.800 -0.171 0.000 2.291 123 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 123 Q C 1.899 177.845 176.000 -0.089 0.000 0.976 123 Q CA 1.473 57.021 55.803 -0.425 0.000 0.875 123 Q CB -0.302 27.630 28.738 -1.343 0.000 0.927 123 Q HN 0.817 nan 8.270 nan 0.000 0.450 124 H N -1.283 117.835 119.070 0.080 0.000 2.368 124 H HA 0.077 4.633 4.556 -0.000 0.000 0.311 124 H C 1.513 176.918 175.328 0.129 0.000 1.042 124 H CA 1.158 57.317 56.048 0.185 0.000 1.377 124 H CB 0.271 30.181 29.762 0.246 0.000 1.473 124 H HN 0.073 nan 8.280 nan 0.000 0.593 125 V N -1.315 118.674 119.914 0.125 0.000 3.461 125 V HA 0.399 4.518 4.120 -0.000 0.000 0.267 125 V C 1.456 177.559 176.094 0.015 0.000 1.186 125 V CA 0.586 62.915 62.300 0.049 0.000 1.154 125 V CB -1.110 30.781 31.823 0.114 0.000 0.802 125 V HN 0.726 nan 8.190 nan 0.000 0.474 126 A N 0.924 123.749 122.820 0.009 0.000 5.584 126 A HA -0.412 3.908 4.320 -0.000 0.000 0.303 126 A C 1.112 178.703 177.584 0.011 0.000 1.923 126 A CA 2.056 54.090 52.037 -0.004 0.000 0.717 126 A CB -1.833 17.159 19.000 -0.013 0.000 1.281 126 A HN 0.620 nan 8.150 nan 0.000 0.379 127 Q N -0.552 119.255 119.800 0.012 0.000 2.319 127 Q HA 0.262 4.602 4.340 -0.000 0.000 0.202 127 Q C 1.817 177.835 176.000 0.031 0.000 0.896 127 Q CA 1.206 57.022 55.803 0.021 0.000 0.942 127 Q CB 0.037 28.784 28.738 0.016 0.000 1.083 127 Q HN 0.771 nan 8.270 nan 0.000 0.510 128 T N -0.494 114.077 114.554 0.029 0.000 2.668 128 T HA 0.126 4.476 4.350 -0.000 0.000 0.262 128 T C 0.968 175.697 174.700 0.049 0.000 1.045 128 T CA 1.071 63.195 62.100 0.039 0.000 1.152 128 T CB -0.576 68.309 68.868 0.028 0.000 0.864 128 T HN 0.565 nan 8.240 nan 0.000 0.419 129 G N 0.702 109.528 108.800 0.043 0.000 2.796 129 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.226 129 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.226 129 G C -0.301 174.620 174.900 0.035 0.000 1.381 129 G CA -0.417 44.713 45.100 0.050 0.000 0.867 129 G HN 1.308 nan 8.290 nan 0.000 0.552 130 V N -2.730 117.195 119.914 0.019 0.000 2.914 130 V HA 1.013 5.133 4.120 -0.000 0.000 0.314 130 V C 0.433 176.483 176.094 -0.074 0.000 1.084 130 V CA 0.614 62.895 62.300 -0.032 0.000 0.963 130 V CB 1.721 33.516 31.823 -0.047 0.000 1.025 130 V HN 2.354 nan 8.190 nan 0.000 0.432 131 T N -0.978 113.459 114.554 -0.196 0.000 2.807 131 T HA 0.349 4.699 4.350 -0.000 0.000 0.277 131 T C 1.101 175.569 174.700 -0.386 0.000 1.006 131 T CA 0.181 62.034 62.100 -0.413 0.000 1.006 131 T CB 0.995 69.258 68.868 -1.009 0.000 1.274 131 T HN 0.921 nan 8.240 nan 0.000 0.569 132 C N -0.513 118.553 119.300 -0.391 0.000 2.403 132 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 132 C C 2.275 177.180 174.990 -0.141 0.000 1.248 132 C CA 0.692 59.651 59.018 -0.097 0.000 1.762 132 C CB -1.966 25.856 27.740 0.137 0.000 2.014 132 C HN 0.857 nan 8.230 nan 0.000 0.486 133 Y N 2.212 122.114 120.300 -0.664 0.000 2.274 133 Y HA -0.200 4.349 4.550 -0.000 0.000 0.290 133 Y C 2.557 178.190 175.900 -0.446 0.000 1.145 133 Y CA 1.985 59.757 58.100 -0.548 0.000 1.203 133 Y CB -0.713 37.195 38.460 -0.919 0.000 0.984 133 Y HN 0.311 nan 8.280 nan 0.000 0.533 134 T N -0.890 113.419 114.554 -0.407 0.000 2.699 134 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 134 T C 1.955 176.465 174.700 -0.317 0.000 1.036 134 T CA 1.745 63.635 62.100 -0.349 0.000 1.147 134 T CB -0.856 67.874 68.868 -0.230 0.000 0.862 134 T HN 0.479 nan 8.240 nan 0.000 0.446 135 C N -0.332 118.812 119.300 -0.260 0.000 2.541 135 C HA 0.142 4.602 4.460 -0.000 0.000 0.284 135 C C 2.599 177.394 174.990 -0.325 0.000 1.341 135 C CA -0.280 58.584 59.018 -0.256 0.000 1.732 135 C CB -0.866 26.730 27.740 -0.239 0.000 2.126 135 C HN 0.610 nan 8.230 nan 0.000 0.505 136 H N 0.761 119.678 119.070 -0.255 0.000 2.436 136 H HA 0.031 4.587 4.556 -0.000 0.000 0.294 136 H C 0.559 175.695 175.328 -0.320 0.000 1.048 136 H CA 0.779 56.700 56.048 -0.212 0.000 1.353 136 H CB -0.002 29.691 29.762 -0.114 0.000 1.414 136 H HN 0.298 nan 8.280 nan 0.000 0.536 137 R N -0.402 119.767 120.500 -0.553 0.000 3.405 137 R HA -0.182 4.157 4.340 -0.000 0.000 0.258 137 R C 1.066 177.237 176.300 -0.215 0.000 1.030 137 R CA 0.783 56.377 56.100 -0.843 0.000 0.691 137 R CB -2.764 27.223 30.300 -0.522 0.000 1.093 137 R HN 0.785 nan 8.270 nan 0.000 0.448 138 G N -1.627 107.197 108.800 0.039 0.000 2.157 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 138 G C 0.150 175.077 174.900 0.046 0.000 0.979 138 G CA 0.763 45.956 45.100 0.154 0.000 0.650 138 G HN 0.986 nan 8.290 nan 0.000 0.529 139 T N -3.379 111.188 114.554 0.022 0.000 2.900 139 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 139 T C -1.483 173.240 174.700 0.039 0.000 1.044 139 T CA -1.152 60.938 62.100 -0.017 0.000 0.995 139 T CB 3.182 72.033 68.868 -0.029 0.000 1.072 139 T HN -0.134 nan 8.240 nan 0.000 0.473 140 P HA -0.030 nan 4.420 nan 0.000 0.215 140 P C 0.442 177.872 177.300 0.216 0.000 1.157 140 P CA 0.430 63.510 63.100 -0.033 0.000 0.874 140 P CB 0.016 31.569 31.700 -0.244 0.000 0.790 141 L N 0.257 121.544 121.223 0.106 0.000 2.281 141 L HA 0.411 4.751 4.340 -0.000 0.000 0.285 141 L C -2.568 174.269 176.870 -0.056 0.000 1.074 141 L CA -2.686 52.184 54.840 0.049 0.000 0.817 141 L CB 0.266 42.347 42.059 0.037 0.000 1.168 141 L HN -0.198 nan 8.230 nan 0.000 0.434 142 P HA 0.151 nan 4.420 nan 0.000 0.268 142 P C -2.200 174.967 177.300 -0.222 0.000 1.205 142 P CA -1.040 61.878 63.100 -0.303 0.000 0.771 142 P CB 0.105 31.538 31.700 -0.445 0.000 0.858 143 P HA -0.095 nan 4.420 nan 0.000 0.223 143 P C -0.462 176.493 177.300 -0.576 0.000 1.151 143 P CA 1.517 64.369 63.100 -0.414 0.000 0.787 143 P CB 0.112 31.509 31.700 -0.505 0.000 0.788 144 Y N 0.743 120.973 120.300 -0.115 0.000 2.686 144 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 144 Y C 0.583 176.399 175.900 -0.142 0.000 0.996 144 Y CA -1.100 56.942 58.100 -0.097 0.000 1.293 144 Y CB 1.233 39.648 38.460 -0.074 0.000 1.092 144 Y HN -0.217 nan 8.280 nan 0.000 0.524 145 V N -0.122 119.749 119.914 -0.073 0.000 3.126 145 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 145 V C -0.773 175.112 176.094 -0.348 0.000 1.138 145 V CA -1.153 61.010 62.300 -0.228 0.000 1.034 145 V CB 2.711 34.351 31.823 -0.305 0.000 1.075 145 V HN 0.442 nan 8.190 nan 0.000 0.442 146 R N 0.498 120.625 120.500 -0.623 0.000 2.686 146 R HA 0.606 4.945 4.340 -0.000 0.000 0.283 146 R C -1.624 174.123 176.300 -0.922 0.000 0.978 146 R CA -0.375 55.226 56.100 -0.832 0.000 0.897 146 R CB 2.058 31.440 30.300 -1.530 0.000 1.192 146 R HN 0.911 nan 8.270 nan 0.000 0.457 147 Y N 0.553 120.635 120.300 -0.363 0.000 2.593 147 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 147 Y C 1.749 177.606 175.900 -0.073 0.000 1.223 147 Y CA -0.725 57.273 58.100 -0.170 0.000 1.350 147 Y CB 0.838 39.226 38.460 -0.121 0.000 1.499 147 Y HN 0.342 nan 8.280 nan 0.000 0.554 148 L N 0.755 122.091 121.223 0.187 0.000 2.612 148 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 148 L C -0.133 176.806 176.870 0.114 0.000 1.140 148 L CA 0.420 55.360 54.840 0.168 0.000 0.896 148 L CB -0.657 41.472 42.059 0.117 0.000 1.065 148 L HN 0.645 nan 8.230 nan 0.000 0.447 149 E N -0.919 119.337 120.200 0.093 0.000 2.408 149 E HA 0.477 4.826 4.350 -0.000 0.000 0.275 149 E C -2.853 173.756 176.600 0.015 0.000 0.935 149 E CA -2.542 53.897 56.400 0.066 0.000 0.775 149 E CB 1.601 31.331 29.700 0.050 0.000 1.277 149 E HN -0.251 nan 8.360 nan 0.000 0.455 150 P HA 0.098 nan 4.420 nan 0.000 0.271 150 P C -0.670 176.586 177.300 -0.074 0.000 1.216 150 P CA 0.055 63.082 63.100 -0.123 0.000 0.776 150 P CB 0.695 32.306 31.700 -0.149 0.000 0.881 151 T N 0.366 114.866 114.554 -0.088 0.000 2.900 151 T HA 0.794 5.144 4.350 -0.000 0.000 0.295 151 T C -0.651 174.022 174.700 -0.045 0.000 1.044 151 T CA -0.840 61.224 62.100 -0.060 0.000 0.995 151 T CB 0.941 69.793 68.868 -0.026 0.000 1.072 151 T HN 0.160 nan 8.240 nan 0.000 0.473 152 L N 1.537 122.731 121.223 -0.049 0.000 2.393 152 L HA 0.611 4.951 4.340 -0.000 0.000 0.260 152 L C -2.558 174.291 176.870 -0.035 0.000 1.002 152 L CA -2.718 52.102 54.840 -0.033 0.000 0.818 152 L CB 2.784 44.815 42.059 -0.048 0.000 1.369 152 L HN 0.470 nan 8.230 nan 0.000 0.412 153 P HA 0.187 nan 4.420 nan 0.000 0.272 153 P C 0.784 178.099 177.300 0.024 0.000 1.240 153 P CA -0.426 62.675 63.100 0.001 0.000 0.791 153 P CB 0.716 32.416 31.700 -0.001 0.000 0.978 154 L N -0.521 120.750 121.223 0.081 0.000 2.042 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 154 L C 1.242 178.178 176.870 0.110 0.000 1.076 154 L CA 1.396 56.339 54.840 0.171 0.000 0.749 154 L CB -0.636 41.585 42.059 0.270 0.000 0.893 154 L HN 0.475 nan 8.230 nan 0.000 0.432 155 N N 1.212 119.900 118.700 -0.019 0.000 2.420 155 N HA -0.019 4.721 4.740 -0.000 0.000 0.249 155 N C 0.450 175.835 175.510 -0.209 0.000 1.033 155 N CA -0.160 52.667 53.050 -0.372 0.000 0.944 155 N CB 0.762 39.069 38.487 -0.300 0.000 1.113 155 N HN 0.178 nan 8.380 nan 0.000 0.502 156 N N 3.236 121.804 118.700 -0.220 0.000 2.571 156 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 156 N C 0.809 176.259 175.510 -0.100 0.000 1.154 156 N CA 0.695 53.677 53.050 -0.112 0.000 0.907 156 N CB 0.021 38.467 38.487 -0.068 0.000 0.977 156 N HN 0.453 nan 8.380 nan 0.000 0.449 157 R N -0.099 120.322 120.500 -0.133 0.000 2.236 157 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 157 R C -0.115 176.151 176.300 -0.057 0.000 1.036 157 R CA 0.394 56.441 56.100 -0.088 0.000 1.001 157 R CB 0.009 30.249 30.300 -0.100 0.000 0.896 157 R HN 0.486 nan 8.270 nan 0.000 0.464 158 E N 0.999 121.165 120.200 -0.058 0.000 2.313 158 E HA 0.080 4.430 4.350 -0.000 0.000 0.276 158 E C -0.582 176.004 176.600 -0.025 0.000 1.031 158 E CA -0.141 56.240 56.400 -0.031 0.000 0.857 158 E CB 1.251 30.938 29.700 -0.021 0.000 1.040 158 E HN -0.067 nan 8.360 nan 0.000 0.408 159 T N 5.407 119.952 114.554 -0.014 0.000 2.853 159 T HA 0.130 4.480 4.350 -0.000 0.000 0.298 159 T C -1.942 172.753 174.700 -0.009 0.000 0.978 159 T CA -1.131 60.963 62.100 -0.010 0.000 1.152 159 T CB 0.212 69.078 68.868 -0.003 0.000 0.914 159 T HN 0.321 nan 8.240 nan 0.000 0.539 160 P HA 0.208 nan 4.420 nan 0.000 0.274 160 P C 0.211 177.510 177.300 -0.001 0.000 1.231 160 P CA -0.532 62.558 63.100 -0.016 0.000 0.790 160 P CB 0.416 32.097 31.700 -0.032 0.000 0.951 161 T N -1.929 112.625 114.554 0.001 0.000 2.816 161 T HA 0.069 4.418 4.350 -0.000 0.000 0.282 161 T C 1.313 176.036 174.700 0.037 0.000 0.993 161 T CA 0.134 62.251 62.100 0.027 0.000 0.994 161 T CB 0.254 69.137 68.868 0.025 0.000 1.025 161 T HN 0.494 nan 8.240 nan 0.000 0.529 162 H N 0.227 119.287 119.070 -0.018 0.000 2.352 162 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 162 H C 1.714 177.030 175.328 -0.021 0.000 1.097 162 H CA 2.239 58.276 56.048 -0.020 0.000 1.311 162 H CB -0.642 29.110 29.762 -0.016 0.000 1.377 162 H HN 0.350 nan 8.280 nan 0.000 0.504 163 V N 0.651 120.507 119.914 -0.096 0.000 2.667 163 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 163 V C 2.094 178.111 176.094 -0.127 0.000 1.065 163 V CA 1.962 64.180 62.300 -0.136 0.000 1.083 163 V CB -0.376 31.432 31.823 -0.025 0.000 0.692 163 V HN 0.506 nan 8.190 nan 0.000 0.468 164 E N -0.180 119.965 120.200 -0.091 0.000 2.204 164 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 164 E C 1.025 177.566 176.600 -0.100 0.000 0.989 164 E CA 0.112 56.463 56.400 -0.081 0.000 0.824 164 E CB 0.054 29.721 29.700 -0.055 0.000 0.756 164 E HN 0.549 nan 8.360 nan 0.000 0.477 165 R N 0.844 121.266 120.500 -0.130 0.000 2.623 165 R HA -0.007 4.333 4.340 -0.000 0.000 0.271 165 R C 1.209 177.427 176.300 -0.137 0.000 1.043 165 R CA -0.286 55.734 56.100 -0.134 0.000 1.083 165 R CB 0.897 31.110 30.300 -0.145 0.000 0.974 165 R HN 0.023 nan 8.270 nan 0.000 0.436 166 V N 2.950 122.791 119.914 -0.122 0.000 2.626 166 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 166 V C 1.218 177.254 176.094 -0.098 0.000 1.067 166 V CA 1.945 64.183 62.300 -0.102 0.000 1.081 166 V CB -0.212 31.532 31.823 -0.132 0.000 0.686 166 V HN 0.699 nan 8.190 nan 0.000 0.468 167 E N -0.227 119.906 120.200 -0.112 0.000 2.274 167 E HA -0.038 4.311 4.350 -0.000 0.000 0.194 167 E C 0.947 177.481 176.600 -0.110 0.000 0.996 167 E CA 0.570 56.911 56.400 -0.099 0.000 0.840 167 E CB -0.158 29.493 29.700 -0.082 0.000 0.772 167 E HN 0.501 nan 8.360 nan 0.000 0.491 168 T N 1.332 115.787 114.554 -0.165 0.000 2.782 168 T HA 0.193 4.543 4.350 -0.000 0.000 0.298 168 T C 0.792 175.430 174.700 -0.103 0.000 0.944 168 T CA -0.273 61.711 62.100 -0.193 0.000 1.001 168 T CB 0.726 69.346 68.868 -0.414 0.000 0.932 168 T HN 0.066 nan 8.240 nan 0.000 0.524 169 R N 1.603 122.063 120.500 -0.066 0.000 2.152 169 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 169 R C 2.603 178.900 176.300 -0.005 0.000 1.117 169 R CA 1.351 57.426 56.100 -0.042 0.000 0.981 169 R CB -0.209 30.058 30.300 -0.056 0.000 0.870 169 R HN 0.660 nan 8.270 nan 0.000 0.451 170 S N -0.200 115.492 115.700 -0.014 0.000 2.469 170 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 170 S C 1.793 176.397 174.600 0.007 0.000 0.998 170 S CA 0.944 59.145 58.200 0.003 0.000 0.957 170 S CB 0.038 63.240 63.200 0.003 0.000 0.764 170 S HN 0.434 nan 8.310 nan 0.000 0.514 171 G N -0.647 108.149 108.800 -0.006 0.000 3.088 171 G HA2 0.114 4.074 3.960 -0.000 0.000 0.217 171 G HA3 0.114 4.074 3.960 -0.000 0.000 0.217 171 G C 0.773 175.671 174.900 -0.003 0.000 1.159 171 G CA -0.038 45.049 45.100 -0.022 0.000 0.760 171 G HN 0.469 nan 8.290 nan 0.000 0.550 172 Y N 1.489 121.741 120.300 -0.080 0.000 2.081 172 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 172 Y C 2.574 178.428 175.900 -0.075 0.000 1.163 172 Y CA 1.784 59.836 58.100 -0.080 0.000 1.135 172 Y CB -0.359 38.055 38.460 -0.077 0.000 0.970 172 Y HN 0.042 nan 8.280 nan 0.000 0.498 173 V N -0.865 118.947 119.914 -0.169 0.000 2.490 173 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 173 V C 2.320 178.257 176.094 -0.261 0.000 1.061 173 V CA 1.679 63.821 62.300 -0.264 0.000 1.064 173 V CB -0.710 31.058 31.823 -0.092 0.000 0.670 173 V HN 0.373 nan 8.190 nan 0.000 0.461 174 V N -0.472 119.326 119.914 -0.194 0.000 2.488 174 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 174 V C 2.521 178.481 176.094 -0.225 0.000 1.046 174 V CA 1.585 63.769 62.300 -0.194 0.000 1.053 174 V CB -0.686 31.052 31.823 -0.141 0.000 0.679 174 V HN 0.461 nan 8.190 nan 0.000 0.458 175 R N -0.530 119.838 120.500 -0.219 0.000 2.091 175 R HA -0.162 4.177 4.340 -0.000 0.000 0.238 175 R C 2.224 178.392 176.300 -0.219 0.000 1.136 175 R CA 1.364 57.347 56.100 -0.196 0.000 0.959 175 R CB -0.509 29.695 30.300 -0.160 0.000 0.856 175 R HN 0.308 nan 8.270 nan 0.000 0.437 176 L N 0.603 121.607 121.223 -0.364 0.000 2.027 176 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 176 L C 2.362 179.142 176.870 -0.151 0.000 1.074 176 L CA 1.916 56.583 54.840 -0.289 0.000 0.745 176 L CB -0.820 40.952 42.059 -0.477 0.000 0.898 176 L HN 0.138 nan 8.230 nan 0.000 0.433 177 A N -0.975 121.722 122.820 -0.206 0.000 1.908 177 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 177 A C 2.245 179.689 177.584 -0.233 0.000 1.181 177 A CA 1.805 53.727 52.037 -0.191 0.000 0.627 177 A CB -0.489 18.381 19.000 -0.217 0.000 0.818 177 A HN 0.447 nan 8.150 nan 0.000 0.445 178 K N -2.133 118.092 120.400 -0.291 0.000 2.504 178 K HA -0.034 4.286 4.320 -0.000 0.000 0.195 178 K C 1.238 177.802 176.600 -0.060 0.000 1.036 178 K CA 0.698 56.795 56.287 -0.317 0.000 0.984 178 K CB -0.094 32.212 32.500 -0.325 0.000 0.788 178 K HN 0.622 nan 8.250 nan 0.000 0.488 179 Y N 1.139 121.357 120.300 -0.137 0.000 2.500 179 Y HA -0.034 4.516 4.550 -0.000 0.000 0.270 179 Y C 1.181 177.050 175.900 -0.051 0.000 1.134 179 Y CA 0.597 58.655 58.100 -0.070 0.000 1.293 179 Y CB 0.634 39.063 38.460 -0.051 0.000 1.063 179 Y HN -0.061 nan 8.280 nan 0.000 0.534 180 T N -2.924 111.586 114.554 -0.073 0.000 3.355 180 T HA 0.571 4.921 4.350 -0.000 0.000 0.276 180 T C 0.717 175.360 174.700 -0.095 0.000 1.003 180 T CA -0.108 61.922 62.100 -0.117 0.000 0.943 180 T CB -0.303 68.520 68.868 -0.075 0.000 1.158 180 T HN 0.396 nan 8.240 nan 0.000 0.513 181 A N 0.597 123.391 122.820 -0.044 0.000 2.872 181 A HA -0.211 4.109 4.320 -0.000 0.000 0.273 181 A C 0.826 178.535 177.584 0.209 0.000 1.442 181 A CA 1.000 53.076 52.037 0.065 0.000 0.801 181 A CB -2.817 16.165 19.000 -0.029 0.000 1.031 181 A HN 1.267 nan 8.150 nan 0.000 0.582 182 Y N -2.790 117.462 120.300 -0.080 0.000 4.879 182 Y HA -0.268 4.282 4.550 -0.000 0.000 0.247 182 Y C 1.151 177.011 175.900 -0.067 0.000 0.985 182 Y CA 1.803 59.864 58.100 -0.065 0.000 2.000 182 Y CB -2.313 36.113 38.460 -0.057 0.000 1.519 182 Y HN 1.718 nan 8.280 nan 0.000 0.613 183 S N 0.187 115.896 115.700 0.016 0.000 2.614 183 S HA 0.674 5.144 4.470 -0.000 0.000 0.265 183 S C 1.195 175.779 174.600 -0.027 0.000 1.303 183 S CA -0.206 57.978 58.200 -0.027 0.000 1.000 183 S CB 1.902 65.021 63.200 -0.134 0.000 0.935 183 S HN 0.714 nan 8.310 nan 0.000 0.551 184 A N 1.405 124.224 122.820 -0.001 0.000 2.337 184 A HA 0.373 4.693 4.320 -0.000 0.000 0.227 184 A C 0.639 178.234 177.584 0.019 0.000 1.259 184 A CA -0.486 51.551 52.037 -0.000 0.000 0.870 184 A CB -0.769 18.245 19.000 0.024 0.000 0.927 184 A HN 0.797 nan 8.150 nan 0.000 0.497 185 L N 1.236 122.483 121.223 0.040 0.000 2.584 185 L HA -0.026 4.313 4.340 -0.000 0.000 0.272 185 L C 1.098 178.011 176.870 0.072 0.000 1.195 185 L CA -0.014 54.913 54.840 0.144 0.000 0.920 185 L CB 0.018 42.163 42.059 0.142 0.000 1.173 185 L HN 0.425 nan 8.230 nan 0.000 0.489 186 N N 3.617 122.285 118.700 -0.054 0.000 2.843 186 N HA 0.084 4.824 4.740 -0.000 0.000 0.284 186 N C -1.397 173.677 175.510 -0.727 0.000 1.274 186 N CA -0.108 52.721 53.050 -0.368 0.000 1.045 186 N CB 0.086 38.304 38.487 -0.448 0.000 1.370 186 N HN 0.397 nan 8.380 nan 0.000 0.525 187 Y N -0.742 119.573 120.300 0.025 0.000 2.470 187 Y HA 0.173 4.722 4.550 -0.000 0.000 0.341 187 Y C -0.508 175.439 175.900 0.079 0.000 1.021 187 Y CA -1.351 56.783 58.100 0.057 0.000 1.025 187 Y CB 1.286 39.802 38.460 0.092 0.000 1.266 187 Y HN 0.011 nan 8.280 nan 0.000 0.448 188 D N 5.052 125.573 120.400 0.202 0.000 2.411 188 D HA 0.228 4.868 4.640 -0.000 0.000 0.225 188 D C -1.798 174.642 176.300 0.233 0.000 1.156 188 D CA -2.563 51.550 54.000 0.189 0.000 0.874 188 D CB 1.277 42.148 40.800 0.118 0.000 1.034 188 D HN 0.176 nan 8.370 nan 0.000 0.502 189 P HA -0.109 nan 4.420 nan 0.000 0.226 189 P C 1.408 178.921 177.300 0.356 0.000 1.153 189 P CA 0.315 63.673 63.100 0.430 0.000 0.777 189 P CB 0.072 32.032 31.700 0.433 0.000 0.794 190 F N 2.507 122.611 119.950 0.256 0.000 2.031 190 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 190 F C 2.361 178.182 175.800 0.035 0.000 1.133 190 F CA 2.714 60.797 58.000 0.139 0.000 1.188 190 F CB -1.232 37.762 39.000 -0.010 0.000 0.974 190 F HN -0.044 nan 8.300 nan 0.000 0.473 191 T N -1.204 113.311 114.554 -0.066 0.000 2.821 191 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 191 T C 2.054 176.587 174.700 -0.279 0.000 1.046 191 T CA 1.663 63.645 62.100 -0.196 0.000 1.139 191 T CB -0.686 68.187 68.868 0.008 0.000 0.871 191 T HN 0.391 nan 8.240 nan 0.000 0.454 192 M N -0.179 119.248 119.600 -0.288 0.000 2.086 192 M HA 0.101 4.581 4.480 -0.000 0.000 0.261 192 M C 1.508 177.372 176.300 -0.726 0.000 1.067 192 M CA 1.825 56.776 55.300 -0.581 0.000 1.116 192 M CB -0.263 31.825 32.600 -0.854 0.000 1.348 192 M HN 0.292 nan 8.290 nan 0.000 0.407 193 F N -1.758 118.111 119.950 -0.135 0.000 2.740 193 F HA 0.226 4.753 4.527 -0.000 0.000 0.304 193 F C 1.643 177.313 175.800 -0.218 0.000 1.098 193 F CA 0.207 58.122 58.000 -0.142 0.000 1.258 193 F CB 0.108 39.057 39.000 -0.086 0.000 1.061 193 F HN -0.085 nan 8.300 nan 0.000 0.598 194 L N -1.014 120.084 121.223 -0.210 0.000 2.575 194 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 194 L C 2.341 178.915 176.870 -0.494 0.000 1.075 194 L CA 0.645 55.300 54.840 -0.308 0.000 0.867 194 L CB -0.378 41.564 42.059 -0.194 0.000 1.097 194 L HN 0.049 nan 8.230 nan 0.000 0.485 195 A N 1.247 123.615 122.820 -0.754 0.000 1.969 195 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 195 A C 0.809 178.261 177.584 -0.221 0.000 1.169 195 A CA 1.845 53.578 52.037 -0.508 0.000 0.635 195 A CB -0.466 18.262 19.000 -0.452 0.000 0.810 195 A HN 0.669 nan 8.150 nan 0.000 0.445 196 N N -2.260 116.320 118.700 -0.199 0.000 3.277 196 N HA 0.304 5.043 4.740 -0.000 0.000 0.278 196 N C -1.200 174.252 175.510 -0.097 0.000 1.544 196 N CA -0.091 52.890 53.050 -0.115 0.000 0.869 196 N CB 0.179 38.612 38.487 -0.089 0.000 1.584 196 N HN -0.043 nan 8.380 nan 0.000 0.564 197 D N -1.422 118.941 120.400 -0.061 0.000 2.491 197 D HA 0.169 4.809 4.640 -0.000 0.000 0.228 197 D C 0.133 176.416 176.300 -0.028 0.000 1.183 197 D CA -0.145 53.829 54.000 -0.044 0.000 0.827 197 D CB 0.083 40.866 40.800 -0.029 0.000 0.989 197 D HN 0.551 nan 8.370 nan 0.000 0.494 198 K N -0.003 120.371 120.400 -0.043 0.000 2.296 198 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 198 K C 0.791 177.379 176.600 -0.020 0.000 1.048 198 K CA 0.433 56.698 56.287 -0.036 0.000 0.966 198 K CB 0.503 32.969 32.500 -0.057 0.000 0.754 198 K HN 0.094 nan 8.250 nan 0.000 0.466 199 R N 0.715 121.211 120.500 -0.006 0.000 2.778 199 R HA 0.197 4.537 4.340 -0.000 0.000 0.277 199 R C -0.656 175.733 176.300 0.149 0.000 0.977 199 R CA -0.795 55.335 56.100 0.050 0.000 0.950 199 R CB 1.494 31.770 30.300 -0.039 0.000 1.165 199 R HN -0.160 nan 8.270 nan 0.000 0.474 200 Q N 1.307 121.206 119.800 0.165 0.000 2.303 200 Q HA 0.168 4.507 4.340 -0.000 0.000 0.257 200 Q C 0.145 176.248 176.000 0.170 0.000 0.941 200 Q CA -0.084 55.803 55.803 0.140 0.000 0.931 200 Q CB 1.796 30.591 28.738 0.095 0.000 1.215 200 Q HN 0.526 nan 8.270 nan 0.000 0.437 201 V N 3.776 123.712 119.914 0.037 0.000 2.427 201 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 201 V C 0.791 176.835 176.094 -0.084 0.000 1.051 201 V CA 1.383 63.562 62.300 -0.201 0.000 1.048 201 V CB -0.445 31.205 31.823 -0.289 0.000 0.666 201 V HN 0.680 nan 8.190 nan 0.000 0.456 202 R N 0.188 120.699 120.500 0.018 0.000 2.537 202 R HA 0.219 4.559 4.340 -0.000 0.000 0.280 202 R C 0.657 176.978 176.300 0.034 0.000 1.058 202 R CA 0.545 56.672 56.100 0.045 0.000 1.057 202 R CB 0.904 31.267 30.300 0.105 0.000 0.973 202 R HN 0.350 nan 8.270 nan 0.000 0.438 203 V N -0.916 119.007 119.914 0.016 0.000 3.411 203 V HA 0.178 4.298 4.120 -0.000 0.000 0.287 203 V C 0.164 176.264 176.094 0.010 0.000 1.543 203 V CA -0.356 61.952 62.300 0.012 0.000 1.028 203 V CB 0.783 32.600 31.823 -0.010 0.000 0.840 203 V HN 0.277 nan 8.190 nan 0.000 0.435 204 V N 2.894 122.818 119.914 0.016 0.000 2.439 204 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 204 V C -1.984 174.128 176.094 0.029 0.000 1.039 204 V CA -1.510 60.800 62.300 0.016 0.000 0.913 204 V CB 0.764 32.599 31.823 0.020 0.000 0.983 204 V HN 0.332 nan 8.190 nan 0.000 0.460 205 P HA 0.145 nan 4.420 nan 0.000 0.267 205 P C -0.015 177.302 177.300 0.029 0.000 1.200 205 P CA -0.156 62.958 63.100 0.024 0.000 0.772 205 P CB 0.419 32.128 31.700 0.015 0.000 0.855 206 Q N 0.106 119.925 119.800 0.032 0.000 2.189 206 Q HA 0.134 4.474 4.340 -0.000 0.000 0.221 206 Q C 0.113 176.126 176.000 0.023 0.000 0.848 206 Q CA 0.260 56.083 55.803 0.034 0.000 1.007 206 Q CB 0.232 28.997 28.738 0.044 0.000 1.116 206 Q HN 0.627 nan 8.270 nan 0.000 0.481 207 T N -4.917 109.647 114.554 0.016 0.000 2.916 207 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 207 T C 0.983 175.687 174.700 0.006 0.000 1.055 207 T CA -0.229 61.877 62.100 0.010 0.000 1.009 207 T CB 1.939 70.813 68.868 0.009 0.000 1.118 207 T HN -0.052 nan 8.240 nan 0.000 0.497 208 A N 1.598 124.420 122.820 0.003 0.000 1.877 208 A HA 0.280 4.599 4.320 -0.000 0.000 0.216 208 A C 1.001 178.584 177.584 -0.000 0.000 1.186 208 A CA 0.737 52.774 52.037 -0.001 0.000 0.620 208 A CB -0.758 18.241 19.000 -0.003 0.000 0.822 208 A HN 0.779 nan 8.150 nan 0.000 0.443 209 L N -0.344 120.880 121.223 0.001 0.000 2.344 209 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 209 L C -2.534 174.338 176.870 0.004 0.000 1.035 209 L CA -2.287 52.554 54.840 0.002 0.000 0.807 209 L CB 0.888 42.948 42.059 0.002 0.000 1.237 209 L HN 0.001 nan 8.230 nan 0.000 0.442 210 P HA 0.113 nan 4.420 nan 0.000 0.271 210 P C -0.590 176.714 177.300 0.007 0.000 1.233 210 P CA -0.460 62.644 63.100 0.006 0.000 0.764 210 P CB 0.565 32.269 31.700 0.006 0.000 0.825 211 L N 5.811 127.039 121.223 0.008 0.000 2.455 211 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 211 L C -0.261 176.614 176.870 0.008 0.000 1.174 211 L CA 0.023 54.868 54.840 0.008 0.000 0.869 211 L CB 0.337 42.402 42.059 0.010 0.000 1.130 211 L HN 0.097 nan 8.230 nan 0.000 0.474 212 V N 6.399 126.318 119.914 0.007 0.000 2.655 212 V HA 0.392 4.512 4.120 -0.000 0.000 0.300 212 V C 1.343 177.441 176.094 0.008 0.000 1.044 212 V CA 1.051 63.356 62.300 0.007 0.000 1.095 212 V CB 0.325 32.152 31.823 0.006 0.000 0.952 212 V HN 1.117 nan 8.190 nan 0.000 0.485 213 G N 3.527 112.332 108.800 0.009 0.000 2.213 213 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 213 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 213 G C 0.491 175.397 174.900 0.011 0.000 0.991 213 G CA 0.640 45.746 45.100 0.009 0.000 0.629 213 G HN 1.661 nan 8.290 nan 0.000 0.517 214 V N -3.047 116.874 119.914 0.012 0.000 3.432 214 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 214 V C 1.225 177.327 176.094 0.015 0.000 1.464 214 V CA 1.303 63.612 62.300 0.014 0.000 1.046 214 V CB 0.752 32.584 31.823 0.015 0.000 0.887 214 V HN 0.335 nan 8.190 nan 0.000 0.441 215 S N 0.768 116.476 115.700 0.013 0.000 2.629 215 S HA 0.476 4.946 4.470 -0.000 0.000 0.236 215 S C 0.275 174.883 174.600 0.013 0.000 1.010 215 S CA -0.432 57.776 58.200 0.013 0.000 0.981 215 S CB 0.248 63.454 63.200 0.011 0.000 0.919 215 S HN 0.474 nan 8.310 nan 0.000 0.514 216 R N 0.919 121.427 120.500 0.013 0.000 2.628 216 R HA 0.592 4.932 4.340 -0.000 0.000 0.288 216 R C 0.801 177.109 176.300 0.014 0.000 0.980 216 R CA 0.134 56.242 56.100 0.013 0.000 0.891 216 R CB 1.076 31.383 30.300 0.011 0.000 1.188 216 R HN 0.285 nan 8.270 nan 0.000 0.450 217 G N 2.866 111.676 108.800 0.016 0.000 2.611 217 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.301 217 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.301 217 G C 0.487 175.397 174.900 0.017 0.000 1.233 217 G CA 0.569 45.678 45.100 0.016 0.000 0.993 217 G HN 0.606 nan 8.290 nan 0.000 0.553 218 K N 1.256 121.665 120.400 0.015 0.000 2.555 218 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 218 K C 2.184 178.793 176.600 0.016 0.000 1.032 218 K CA 1.057 57.353 56.287 0.016 0.000 1.004 218 K CB 0.000 32.508 32.500 0.013 0.000 0.804 218 K HN 0.630 nan 8.250 nan 0.000 0.496 219 E N 0.742 120.951 120.200 0.015 0.000 2.208 219 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 219 E C 0.165 176.776 176.600 0.018 0.000 0.988 219 E CA 0.623 57.033 56.400 0.015 0.000 0.828 219 E CB 0.182 29.890 29.700 0.014 0.000 0.763 219 E HN 0.217 nan 8.360 nan 0.000 0.478 220 R N 1.094 121.606 120.500 0.020 0.000 2.459 220 R HA 0.338 4.678 4.340 -0.000 0.000 0.281 220 R C -0.060 176.256 176.300 0.027 0.000 1.050 220 R CA -0.539 55.575 56.100 0.023 0.000 1.055 220 R CB 0.959 31.273 30.300 0.024 0.000 1.045 220 R HN -0.063 nan 8.270 nan 0.000 0.495 221 R N 2.339 122.857 120.500 0.030 0.000 2.643 221 R HA 0.121 4.461 4.340 -0.000 0.000 0.270 221 R C -1.867 174.458 176.300 0.042 0.000 1.061 221 R CA -1.224 54.897 56.100 0.036 0.000 1.107 221 R CB 0.016 30.339 30.300 0.038 0.000 0.999 221 R HN 0.434 nan 8.270 nan 0.000 0.460 222 P HA -0.022 nan 4.420 nan 0.000 0.274 222 P C 0.266 177.616 177.300 0.083 0.000 1.231 222 P CA -0.341 62.797 63.100 0.064 0.000 0.790 222 P CB 0.688 32.426 31.700 0.064 0.000 0.951 223 L N 2.739 124.030 121.223 0.114 0.000 2.265 223 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 223 L C 2.390 179.421 176.870 0.268 0.000 1.117 223 L CA 2.200 57.133 54.840 0.156 0.000 0.782 223 L CB -1.351 40.815 42.059 0.178 0.000 0.914 223 L HN 0.495 nan 8.230 nan 0.000 0.441 224 S N -1.279 114.561 115.700 0.235 0.000 2.400 224 S HA -0.291 4.179 4.470 -0.000 0.000 0.234 224 S C 1.715 176.282 174.600 -0.055 0.000 1.049 224 S CA 1.548 59.823 58.200 0.125 0.000 1.039 224 S CB -0.931 62.336 63.200 0.111 0.000 0.856 224 S HN 0.521 nan 8.310 nan 0.000 0.465 225 D N 2.502 122.912 120.400 0.017 0.000 2.149 225 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 225 D C 2.268 178.587 176.300 0.030 0.000 0.990 225 D CA 1.532 55.548 54.000 0.026 0.000 0.839 225 D CB -0.765 40.074 40.800 0.064 0.000 0.948 225 D HN 0.604 nan 8.370 nan 0.000 0.460 226 A N -0.093 122.746 122.820 0.032 0.000 1.898 226 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 226 A C 2.014 179.602 177.584 0.007 0.000 1.181 226 A CA 1.006 53.030 52.037 -0.022 0.000 0.620 226 A CB -1.009 17.943 19.000 -0.079 0.000 0.819 226 A HN 0.239 nan 8.150 nan 0.000 0.442 227 Y N 0.032 120.281 120.300 -0.084 0.000 2.181 227 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 227 Y C 2.909 178.731 175.900 -0.130 0.000 1.146 227 Y CA 1.115 59.195 58.100 -0.033 0.000 1.164 227 Y CB -0.524 37.911 38.460 -0.042 0.000 0.982 227 Y HN 0.327 nan 8.280 nan 0.000 0.515 228 A N -0.682 122.007 122.820 -0.220 0.000 1.930 228 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 228 A C 2.276 179.989 177.584 0.215 0.000 1.175 228 A CA 2.103 54.097 52.037 -0.072 0.000 0.627 228 A CB -1.172 17.772 19.000 -0.093 0.000 0.815 228 A HN 0.401 nan 8.150 nan 0.000 0.443 229 T N -0.563 114.027 114.554 0.060 0.000 2.746 229 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 229 T C 1.617 176.291 174.700 -0.043 0.000 1.039 229 T CA 1.499 63.496 62.100 -0.171 0.000 1.142 229 T CB -0.381 68.375 68.868 -0.187 0.000 0.866 229 T HN 0.441 nan 8.240 nan 0.000 0.444 230 F N 2.562 122.425 119.950 -0.146 0.000 2.126 230 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 230 F C 2.449 178.211 175.800 -0.063 0.000 1.096 230 F CA 0.663 58.578 58.000 -0.142 0.000 1.255 230 F CB -1.175 37.754 39.000 -0.118 0.000 0.997 230 F HN 0.161 nan 8.300 nan 0.000 0.479 231 A N 0.419 123.238 122.820 -0.003 0.000 1.883 231 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 231 A C 2.196 179.776 177.584 -0.007 0.000 1.186 231 A CA 1.826 53.846 52.037 -0.029 0.000 0.624 231 A CB -1.381 17.721 19.000 0.171 0.000 0.822 231 A HN 0.463 nan 8.150 nan 0.000 0.444 232 L N -0.921 120.323 121.223 0.034 0.000 2.046 232 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 232 L C 2.345 179.167 176.870 -0.079 0.000 1.077 232 L CA 2.033 56.865 54.840 -0.014 0.000 0.747 232 L CB -0.463 41.484 42.059 -0.187 0.000 0.896 232 L HN 0.320 nan 8.230 nan 0.000 0.432 233 M N -1.597 117.956 119.600 -0.078 0.000 2.229 233 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 233 M C 2.165 178.428 176.300 -0.062 0.000 1.063 233 M CA 1.288 56.556 55.300 -0.052 0.000 1.114 233 M CB -0.890 31.695 32.600 -0.023 0.000 1.387 233 M HN 0.308 nan 8.290 nan 0.000 0.420 234 M N -0.675 118.854 119.600 -0.119 0.000 2.086 234 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 234 M C 2.446 178.647 176.300 -0.165 0.000 1.067 234 M CA 1.475 56.677 55.300 -0.163 0.000 1.116 234 M CB -1.504 30.923 32.600 -0.287 0.000 1.348 234 M HN 0.283 nan 8.290 nan 0.000 0.407 235 S N 0.642 116.221 115.700 -0.202 0.000 2.353 235 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 235 S C 1.966 176.417 174.600 -0.249 0.000 1.035 235 S CA 1.119 59.128 58.200 -0.318 0.000 1.025 235 S CB -0.201 62.756 63.200 -0.405 0.000 0.902 235 S HN 0.382 nan 8.310 nan 0.000 0.440 236 I N 0.989 121.460 120.570 -0.165 0.000 2.163 236 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 236 I C 2.583 178.619 176.117 -0.135 0.000 1.085 236 I CA 1.301 62.520 61.300 -0.136 0.000 1.347 236 I CB -0.492 37.458 38.000 -0.084 0.000 1.044 236 I HN 0.304 nan 8.210 nan 0.000 0.408 237 S N 0.212 115.851 115.700 -0.101 0.000 2.359 237 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 237 S C 1.685 176.211 174.600 -0.123 0.000 1.035 237 S CA 1.885 60.034 58.200 -0.086 0.000 1.018 237 S CB -0.373 62.803 63.200 -0.039 0.000 0.876 237 S HN 0.470 nan 8.310 nan 0.000 0.448 238 D N 0.988 121.308 120.400 -0.134 0.000 2.117 238 D HA -0.019 4.620 4.640 -0.000 0.000 0.198 238 D C 1.939 178.139 176.300 -0.166 0.000 0.982 238 D CA 1.053 54.972 54.000 -0.135 0.000 0.828 238 D CB -0.232 40.492 40.800 -0.128 0.000 0.967 238 D HN 0.236 nan 8.370 nan 0.000 0.464 239 S N -0.670 114.911 115.700 -0.199 0.000 2.442 239 S HA -0.028 4.442 4.470 -0.000 0.000 0.236 239 S C 1.617 176.098 174.600 -0.197 0.000 1.007 239 S CA 0.517 58.592 58.200 -0.210 0.000 0.965 239 S CB 0.018 63.096 63.200 -0.204 0.000 0.773 239 S HN 0.366 nan 8.310 nan 0.000 0.504 240 L N 0.054 121.148 121.223 -0.215 0.000 2.766 240 L HA 0.290 4.630 4.340 -0.000 0.000 0.242 240 L C 1.306 178.036 176.870 -0.233 0.000 1.136 240 L CA 0.196 54.892 54.840 -0.239 0.000 0.933 240 L CB -0.444 41.424 42.059 -0.318 0.000 1.241 240 L HN 0.418 nan 8.230 nan 0.000 0.522 241 G N 1.440 110.127 108.800 -0.189 0.000 2.246 241 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 241 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 241 G C 0.133 174.920 174.900 -0.188 0.000 1.055 241 G CA 0.839 45.843 45.100 -0.160 0.000 0.851 241 G HN 0.357 nan 8.290 nan 0.000 0.500 242 T N -1.176 113.260 114.554 -0.196 0.000 2.654 242 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 242 T C 0.016 174.666 174.700 -0.083 0.000 1.062 242 T CA 0.288 62.263 62.100 -0.208 0.000 1.041 242 T CB 1.207 69.794 68.868 -0.468 0.000 1.417 242 T HN 0.982 nan 8.240 nan 0.000 0.510 243 N N -1.354 117.341 118.700 -0.009 0.000 2.701 243 N HA 0.368 5.108 4.740 -0.000 0.000 0.290 243 N C 0.989 176.588 175.510 0.149 0.000 1.338 243 N CA -0.525 52.564 53.050 0.064 0.000 0.799 243 N CB 0.260 38.788 38.487 0.069 0.000 1.491 243 N HN 0.514 nan 8.380 nan 0.000 0.540 244 C N -1.035 118.373 119.300 0.180 0.000 2.425 244 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 244 C C 2.501 177.676 174.990 0.308 0.000 1.280 244 C CA 1.423 60.609 59.018 0.280 0.000 1.744 244 C CB -1.710 26.218 27.740 0.313 0.000 1.989 244 C HN 0.937 nan 8.230 nan 0.000 0.491 245 T N -1.607 113.083 114.554 0.225 0.000 3.113 245 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 245 T C 1.384 176.187 174.700 0.171 0.000 1.143 245 T CA 0.700 62.902 62.100 0.170 0.000 1.090 245 T CB -0.639 68.300 68.868 0.118 0.000 0.922 245 T HN 0.439 nan 8.240 nan 0.000 0.521 246 F N 0.762 120.741 119.950 0.047 0.000 2.293 246 F HA 0.102 4.628 4.527 -0.000 0.000 0.300 246 F C 1.999 177.795 175.800 -0.006 0.000 1.086 246 F CA 0.081 58.093 58.000 0.020 0.000 1.375 246 F CB -0.218 38.789 39.000 0.013 0.000 1.045 246 F HN 0.316 nan 8.300 nan 0.000 0.516 247 C N -1.897 117.417 119.300 0.022 0.000 3.095 247 C HA 0.269 4.729 4.460 -0.000 0.000 0.472 247 C C 0.196 175.012 174.990 -0.289 0.000 1.348 247 C CA -0.332 58.571 59.018 -0.191 0.000 2.206 247 C CB -0.489 27.131 27.740 -0.200 0.000 3.088 247 C HN 0.160 nan 8.230 nan 0.000 0.599 248 H N 1.062 120.128 119.070 -0.005 0.000 2.622 248 H HA 0.277 4.832 4.556 -0.000 0.000 0.363 248 H C -0.909 174.374 175.328 -0.075 0.000 1.151 248 H CA -0.228 55.799 56.048 -0.035 0.000 1.184 248 H CB 1.033 30.890 29.762 0.158 0.000 1.643 248 H HN 0.083 nan 8.280 nan 0.000 0.531 249 N N 1.311 120.005 118.700 -0.010 0.000 2.401 249 N HA 0.066 4.806 4.740 -0.000 0.000 0.255 249 N C 0.809 176.128 175.510 -0.318 0.000 1.110 249 N CA -0.027 52.958 53.050 -0.110 0.000 0.949 249 N CB 1.004 39.432 38.487 -0.098 0.000 1.110 249 N HN 0.722 nan 8.380 nan 0.000 0.490 250 A N 3.748 126.292 122.820 -0.461 0.000 2.131 250 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 250 A C 1.909 179.024 177.584 -0.782 0.000 1.158 250 A CA 1.440 52.845 52.037 -1.053 0.000 0.665 250 A CB -0.556 18.044 19.000 -0.667 0.000 0.795 250 A HN 0.886 nan 8.150 nan 0.000 0.460 251 Q N -0.805 118.750 119.800 -0.409 0.000 2.156 251 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 251 Q C 0.379 176.212 176.000 -0.278 0.000 0.995 251 Q CA 1.811 57.454 55.803 -0.268 0.000 0.877 251 Q CB -0.095 28.545 28.738 -0.164 0.000 0.920 251 Q HN 0.500 nan 8.270 nan 0.000 0.416 252 T N -1.006 113.353 114.554 -0.325 0.000 3.337 252 T HA 0.259 4.609 4.350 -0.000 0.000 0.321 252 T C -0.286 174.301 174.700 -0.188 0.000 0.852 252 T CA -0.581 61.390 62.100 -0.216 0.000 1.242 252 T CB -0.365 68.436 68.868 -0.111 0.000 0.979 252 T HN 0.189 nan 8.240 nan 0.000 0.508 253 F N 2.183 122.036 119.950 -0.161 0.000 2.202 253 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 253 F C 2.533 178.256 175.800 -0.129 0.000 1.082 253 F CA 1.428 59.279 58.000 -0.248 0.000 1.313 253 F CB 0.155 38.897 39.000 -0.429 0.000 1.024 253 F HN 0.643 nan 8.300 nan 0.000 0.495 254 E N -0.327 119.924 120.200 0.085 0.000 2.489 254 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 254 E C 0.144 176.771 176.600 0.046 0.000 1.057 254 E CA 0.277 56.719 56.400 0.069 0.000 0.866 254 E CB -0.330 29.416 29.700 0.076 0.000 0.916 254 E HN 0.180 nan 8.360 nan 0.000 0.500 255 S N 0.750 116.431 115.700 -0.032 0.000 2.525 255 S HA 0.444 4.913 4.470 -0.000 0.000 0.290 255 S C -0.714 173.796 174.600 -0.151 0.000 1.152 255 S CA -0.874 57.325 58.200 -0.001 0.000 1.072 255 S CB 0.734 63.931 63.200 -0.005 0.000 1.027 255 S HN 0.237 nan 8.310 nan 0.000 0.500 256 W N 1.206 122.505 121.300 -0.002 0.000 2.283 256 W HA 0.647 5.307 4.660 -0.000 0.000 0.604 256 W C 1.333 177.836 176.519 -0.026 0.000 1.554 256 W CA 0.730 58.062 57.345 -0.022 0.000 1.522 256 W CB -0.800 28.630 29.460 -0.051 0.000 3.073 256 W HN 1.001 nan 8.180 nan 0.000 0.751 257 G N 0.566 109.518 108.800 0.253 0.000 2.556 257 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.283 257 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.283 257 G C 0.818 175.755 174.900 0.061 0.000 1.177 257 G CA 0.686 45.854 45.100 0.114 0.000 0.978 257 G HN 0.447 nan 8.290 nan 0.000 0.554 258 K N 0.740 121.153 120.400 0.021 0.000 2.442 258 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 258 K C 1.949 178.536 176.600 -0.022 0.000 1.042 258 K CA 1.126 57.410 56.287 -0.006 0.000 0.958 258 K CB -0.067 32.416 32.500 -0.027 0.000 0.766 258 K HN 0.239 nan 8.250 nan 0.000 0.474 259 K N 0.194 120.576 120.400 -0.031 0.000 2.393 259 K HA 0.138 4.457 4.320 -0.000 0.000 0.193 259 K C 0.253 176.787 176.600 -0.110 0.000 1.026 259 K CA 0.276 56.523 56.287 -0.067 0.000 1.064 259 K CB 0.840 33.296 32.500 -0.073 0.000 0.833 259 K HN -0.110 nan 8.250 nan 0.000 0.521 260 S N 0.521 116.148 115.700 -0.121 0.000 2.570 260 S HA 0.331 4.801 4.470 -0.000 0.000 0.286 260 S C -0.191 174.343 174.600 -0.111 0.000 1.099 260 S CA -0.860 57.212 58.200 -0.214 0.000 0.913 260 S CB 2.256 65.183 63.200 -0.456 0.000 1.085 260 S HN 0.302 nan 8.310 nan 0.000 0.480 261 T N -0.567 113.899 114.554 -0.148 0.000 2.902 261 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 261 T C -2.191 172.472 174.700 -0.061 0.000 0.992 261 T CA -1.844 60.185 62.100 -0.119 0.000 1.015 261 T CB 0.538 69.278 68.868 -0.214 0.000 1.044 261 T HN 0.180 nan 8.240 nan 0.000 0.520 262 P HA -0.100 nan 4.420 nan 0.000 0.218 262 P C 1.427 178.741 177.300 0.023 0.000 1.146 262 P CA 0.971 64.083 63.100 0.021 0.000 0.813 262 P CB 0.019 31.720 31.700 0.003 0.000 0.778 263 Q N -1.083 118.654 119.800 -0.106 0.000 2.167 263 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 263 Q C 2.265 178.280 176.000 0.024 0.000 0.970 263 Q CA 1.157 56.899 55.803 -0.102 0.000 0.855 263 Q CB -0.694 27.768 28.738 -0.460 0.000 0.911 263 Q HN 0.200 nan 8.270 nan 0.000 0.438 264 R N -0.261 120.227 120.500 -0.020 0.000 2.096 264 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 264 R C 1.890 178.390 176.300 0.334 0.000 1.127 264 R CA 1.260 57.371 56.100 0.018 0.000 0.968 264 R CB -0.181 29.941 30.300 -0.296 0.000 0.861 264 R HN 0.300 nan 8.270 nan 0.000 0.440 265 A N 0.841 123.919 122.820 0.431 0.000 1.930 265 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 265 A C 2.088 180.010 177.584 0.563 0.000 1.175 265 A CA 1.112 53.442 52.037 0.488 0.000 0.627 265 A CB -0.375 18.834 19.000 0.348 0.000 0.815 265 A HN 0.313 nan 8.150 nan 0.000 0.443 266 I N -0.099 120.740 120.570 0.448 0.000 2.226 266 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 266 I C 2.945 179.421 176.117 0.599 0.000 1.100 266 I CA 1.001 62.594 61.300 0.488 0.000 1.374 266 I CB -0.331 37.801 38.000 0.220 0.000 1.057 266 I HN 0.345 nan 8.210 nan 0.000 0.413 267 A N 0.177 123.255 122.820 0.430 0.000 1.908 267 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 267 A C 2.123 179.889 177.584 0.303 0.000 1.181 267 A CA 1.670 53.909 52.037 0.338 0.000 0.627 267 A CB -1.259 17.865 19.000 0.206 0.000 0.818 267 A HN 0.670 nan 8.150 nan 0.000 0.445 268 W N -0.696 120.712 121.300 0.179 0.000 2.335 268 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 268 W C 1.962 178.466 176.519 -0.025 0.000 1.213 268 W CA 1.949 59.318 57.345 0.039 0.000 1.274 268 W CB -0.450 28.992 29.460 -0.031 0.000 1.148 268 W HN 0.455 nan 8.180 nan 0.000 0.498 269 W N 0.260 121.870 121.300 0.517 0.000 2.363 269 W HA -0.074 4.586 4.660 -0.000 0.000 0.296 269 W C 2.630 179.110 176.519 -0.066 0.000 1.212 269 W CA 1.479 59.038 57.345 0.357 0.000 1.260 269 W CB -1.044 28.738 29.460 0.538 0.000 1.131 269 W HN 0.014 nan 8.180 nan 0.000 0.530 270 G N 0.681 109.495 108.800 0.024 0.000 2.440 270 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 270 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 270 G C 1.373 176.006 174.900 -0.444 0.000 1.154 270 G CA 1.359 46.027 45.100 -0.719 0.000 0.767 270 G HN 0.242 nan 8.290 nan 0.000 0.552 271 I N -0.038 120.344 120.570 -0.313 0.000 2.226 271 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 271 I C 3.009 178.884 176.117 -0.404 0.000 1.100 271 I CA 0.857 61.960 61.300 -0.329 0.000 1.374 271 I CB -0.119 37.680 38.000 -0.335 0.000 1.057 271 I HN -0.005 nan 8.210 nan 0.000 0.413 272 R N 0.301 120.504 120.500 -0.495 0.000 2.081 272 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 272 R C 2.239 178.114 176.300 -0.708 0.000 1.131 272 R CA 1.454 57.285 56.100 -0.448 0.000 0.960 272 R CB -0.703 29.439 30.300 -0.264 0.000 0.856 272 R HN 0.354 nan 8.270 nan 0.000 0.436 273 M N -0.114 118.840 119.600 -1.077 0.000 2.086 273 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 273 M C 1.646 177.466 176.300 -0.801 0.000 1.067 273 M CA 1.721 56.062 55.300 -1.599 0.000 1.116 273 M CB -0.019 31.858 32.600 -1.205 0.000 1.348 273 M HN 0.011 nan 8.290 nan 0.000 0.407 274 V N 0.841 120.453 119.914 -0.503 0.000 2.343 274 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 274 V C 2.341 178.321 176.094 -0.189 0.000 1.051 274 V CA 2.099 64.237 62.300 -0.270 0.000 1.036 274 V CB -0.842 30.872 31.823 -0.181 0.000 0.654 274 V HN 0.521 nan 8.190 nan 0.000 0.451 275 R N -0.137 120.235 120.500 -0.213 0.000 2.096 275 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 275 R C 2.133 178.405 176.300 -0.047 0.000 1.127 275 R CA 1.878 57.901 56.100 -0.127 0.000 0.968 275 R CB -0.452 29.769 30.300 -0.131 0.000 0.861 275 R HN 0.581 nan 8.270 nan 0.000 0.440 276 D N 0.603 120.975 120.400 -0.047 0.000 2.084 276 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 276 D C 1.869 178.302 176.300 0.221 0.000 0.985 276 D CA 1.083 55.170 54.000 0.145 0.000 0.826 276 D CB -0.010 40.986 40.800 0.327 0.000 0.978 276 D HN 0.067 nan 8.370 nan 0.000 0.456 277 L N 0.163 121.432 121.223 0.077 0.000 2.013 277 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 277 L C 2.283 179.257 176.870 0.173 0.000 1.073 277 L CA 1.315 56.229 54.840 0.124 0.000 0.753 277 L CB -0.737 41.293 42.059 -0.050 0.000 0.890 277 L HN 0.145 nan 8.230 nan 0.000 0.432 278 N N -0.168 118.580 118.700 0.081 0.000 2.080 278 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 278 N C 1.921 177.474 175.510 0.072 0.000 1.036 278 N CA 1.429 54.527 53.050 0.079 0.000 0.846 278 N CB -0.247 38.273 38.487 0.054 0.000 1.015 278 N HN 0.309 nan 8.380 nan 0.000 0.423 279 M N 0.377 120.009 119.600 0.052 0.000 2.132 279 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 279 M C 0.903 177.217 176.300 0.023 0.000 1.065 279 M CA 1.178 56.496 55.300 0.030 0.000 1.122 279 M CB -0.061 32.551 32.600 0.020 0.000 1.365 279 M HN 0.096 nan 8.290 nan 0.000 0.411 280 N N -1.552 117.174 118.700 0.043 0.000 2.368 280 N HA 0.056 4.796 4.740 -0.000 0.000 0.178 280 N C 0.901 176.218 175.510 -0.323 0.000 1.076 280 N CA 0.882 53.855 53.050 -0.129 0.000 0.889 280 N CB 0.435 38.836 38.487 -0.144 0.000 1.040 280 N HN 0.380 nan 8.380 nan 0.000 0.463 281 Y N 0.102 120.433 120.300 0.053 0.000 2.673 281 Y HA 0.326 4.876 4.550 -0.000 0.000 0.278 281 Y C 2.084 178.010 175.900 0.044 0.000 1.127 281 Y CA -0.042 58.090 58.100 0.054 0.000 1.261 281 Y CB 0.114 38.612 38.460 0.062 0.000 1.412 281 Y HN -0.184 nan 8.280 nan 0.000 0.496 282 L N -0.736 120.601 121.223 0.190 0.000 2.130 282 L HA 0.063 4.403 4.340 -0.000 0.000 0.200 282 L C 2.611 179.524 176.870 0.071 0.000 1.075 282 L CA 0.990 55.898 54.840 0.113 0.000 0.768 282 L CB -0.788 41.322 42.059 0.084 0.000 0.933 282 L HN 0.173 nan 8.230 nan 0.000 0.451 283 A N 0.827 123.684 122.820 0.063 0.000 1.917 283 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 283 A C -0.189 177.414 177.584 0.032 0.000 1.182 283 A CA 1.819 53.882 52.037 0.043 0.000 0.633 283 A CB -1.899 17.124 19.000 0.038 0.000 0.819 283 A HN 0.286 nan 8.150 nan 0.000 0.448 284 P HA -0.058 nan 4.420 nan 0.000 0.228 284 P C 1.012 178.329 177.300 0.028 0.000 1.151 284 P CA 0.578 63.688 63.100 0.017 0.000 0.770 284 P CB -0.133 31.567 31.700 -0.001 0.000 0.786 285 L N -0.112 121.137 121.223 0.044 0.000 2.456 285 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 285 L C 2.102 178.991 176.870 0.031 0.000 1.148 285 L CA 0.735 55.606 54.840 0.052 0.000 0.825 285 L CB -1.006 41.098 42.059 0.074 0.000 0.937 285 L HN 0.152 nan 8.230 nan 0.000 0.450 286 N N 1.502 120.214 118.700 0.021 0.000 2.272 286 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 286 N C 1.596 177.104 175.510 -0.002 0.000 1.014 286 N CA 1.685 54.740 53.050 0.008 0.000 0.870 286 N CB -0.341 38.154 38.487 0.013 0.000 0.975 286 N HN 0.265 nan 8.380 nan 0.000 0.433 287 A N -0.676 122.148 122.820 0.007 0.000 2.168 287 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 287 A C 2.064 179.652 177.584 0.008 0.000 1.152 287 A CA 0.987 53.028 52.037 0.005 0.000 0.716 287 A CB -0.248 18.759 19.000 0.011 0.000 0.794 287 A HN 0.387 nan 8.150 nan 0.000 0.465 288 S N -1.062 114.647 115.700 0.015 0.000 2.506 288 S HA 0.337 4.807 4.470 -0.000 0.000 0.219 288 S C 0.509 175.097 174.600 -0.021 0.000 1.031 288 S CA -0.345 57.876 58.200 0.036 0.000 0.911 288 S CB -0.024 63.227 63.200 0.085 0.000 0.812 288 S HN 0.424 nan 8.310 nan 0.000 0.497 289 L N 3.283 124.453 121.223 -0.088 0.000 2.421 289 L HA 0.365 4.705 4.340 -0.000 0.000 0.263 289 L C -2.128 174.549 176.870 -0.323 0.000 1.122 289 L CA -2.124 52.549 54.840 -0.279 0.000 0.804 289 L CB 0.124 42.087 42.059 -0.161 0.000 1.150 289 L HN 0.030 nan 8.230 nan 0.000 0.457 290 P HA 0.053 nan 4.420 nan 0.000 0.271 290 P C 0.110 177.309 177.300 -0.169 0.000 1.218 290 P CA -0.314 62.604 63.100 -0.304 0.000 0.780 290 P CB 1.055 32.549 31.700 -0.343 0.000 0.901 291 A N 3.087 125.847 122.820 -0.101 0.000 1.971 291 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 291 A C 2.180 179.733 177.584 -0.052 0.000 1.182 291 A CA 2.690 54.691 52.037 -0.062 0.000 0.649 291 A CB -1.827 17.146 19.000 -0.045 0.000 0.818 291 A HN 0.694 nan 8.150 nan 0.000 0.458 292 S N -1.343 114.324 115.700 -0.055 0.000 2.500 292 S HA -0.075 4.395 4.470 -0.000 0.000 0.239 292 S C 1.709 176.298 174.600 -0.018 0.000 0.989 292 S CA 0.947 59.127 58.200 -0.033 0.000 0.951 292 S CB -0.229 62.959 63.200 -0.019 0.000 0.759 292 S HN 0.526 nan 8.310 nan 0.000 0.523 293 R N 0.427 120.910 120.500 -0.027 0.000 2.280 293 R HA 0.414 4.754 4.340 -0.000 0.000 0.195 293 R C 0.430 176.781 176.300 0.085 0.000 0.935 293 R CA 0.022 56.137 56.100 0.025 0.000 1.033 293 R CB -0.389 29.903 30.300 -0.014 0.000 0.964 293 R HN 0.456 nan 8.270 nan 0.000 0.489 294 L N -0.194 121.057 121.223 0.045 0.000 2.399 294 L HA 0.347 4.687 4.340 -0.000 0.000 0.266 294 L C 1.273 178.189 176.870 0.078 0.000 1.114 294 L CA -0.570 54.319 54.840 0.081 0.000 0.804 294 L CB 0.863 42.936 42.059 0.024 0.000 1.146 294 L HN 0.028 nan 8.230 nan 0.000 0.451 295 G N 0.447 109.337 108.800 0.151 0.000 2.588 295 G HA2 0.172 4.132 3.960 -0.000 0.000 0.278 295 G HA3 0.172 4.132 3.960 -0.000 0.000 0.278 295 G C 0.668 175.551 174.900 -0.027 0.000 1.307 295 G CA -0.486 44.622 45.100 0.013 0.000 1.016 295 G HN 0.699 nan 8.290 nan 0.000 0.503 296 R N -0.920 119.541 120.500 -0.065 0.000 2.237 296 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 296 R C 1.914 178.198 176.300 -0.027 0.000 1.080 296 R CA 0.898 56.964 56.100 -0.056 0.000 0.995 296 R CB 0.071 30.326 30.300 -0.074 0.000 0.875 296 R HN 0.535 nan 8.270 nan 0.000 0.462 297 Q N -0.736 119.062 119.800 -0.003 0.000 2.220 297 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 297 Q C 0.428 176.435 176.000 0.011 0.000 0.865 297 Q CA 0.279 56.084 55.803 0.003 0.000 0.960 297 Q CB 1.447 30.191 28.738 0.010 0.000 1.097 297 Q HN 0.456 nan 8.270 nan 0.000 0.493 298 G N 2.077 110.887 108.800 0.016 0.000 2.132 298 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.234 298 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.234 298 G C -0.111 174.809 174.900 0.033 0.000 0.989 298 G CA 0.260 45.370 45.100 0.016 0.000 0.676 298 G HN 0.404 nan 8.290 nan 0.000 0.522 299 E N 0.458 120.695 120.200 0.062 0.000 2.277 299 E HA 0.699 5.049 4.350 -0.000 0.000 0.274 299 E C 0.391 177.037 176.600 0.077 0.000 1.022 299 E CA -0.121 56.321 56.400 0.069 0.000 0.853 299 E CB 1.643 31.398 29.700 0.091 0.000 1.086 299 E HN 0.967 nan 8.360 nan 0.000 0.397 300 A N 3.623 126.466 122.820 0.038 0.000 2.351 300 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 300 A C -2.207 175.330 177.584 -0.077 0.000 1.087 300 A CA -1.386 50.657 52.037 0.011 0.000 0.798 300 A CB -0.299 18.708 19.000 0.012 0.000 1.033 300 A HN 0.516 nan 8.150 nan 0.000 0.488 301 P HA 0.192 nan 4.420 nan 0.000 0.266 301 P C -0.489 176.648 177.300 -0.273 0.000 1.195 301 P CA 0.307 63.120 63.100 -0.479 0.000 0.768 301 P CB 0.462 31.904 31.700 -0.430 0.000 0.838 302 Q N 0.452 120.060 119.800 -0.320 0.000 2.587 302 Q HA 0.769 5.109 4.340 -0.000 0.000 0.293 302 Q C -0.969 174.937 176.000 -0.156 0.000 1.083 302 Q CA -1.190 54.545 55.803 -0.113 0.000 0.792 302 Q CB 2.269 31.074 28.738 0.112 0.000 1.484 302 Q HN 0.444 nan 8.270 nan 0.000 0.446 303 A N 0.945 123.767 122.820 0.004 0.000 2.325 303 A HA 0.636 4.956 4.320 -0.000 0.000 0.333 303 A C -1.124 176.555 177.584 0.157 0.000 1.155 303 A CA -0.355 51.684 52.037 0.004 0.000 0.814 303 A CB 0.681 19.676 19.000 -0.009 0.000 1.206 303 A HN 0.736 nan 8.150 nan 0.000 0.482 304 D N -0.618 119.842 120.400 0.100 0.000 2.758 304 D HA 0.299 4.939 4.640 -0.000 0.000 0.262 304 D C 0.860 177.203 176.300 0.073 0.000 1.113 304 D CA -0.061 54.047 54.000 0.180 0.000 1.114 304 D CB 0.146 41.117 40.800 0.286 0.000 1.363 304 D HN 0.261 nan 8.370 nan 0.000 0.617 305 C N -0.832 118.496 119.300 0.047 0.000 2.425 305 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 305 C C 2.495 177.511 174.990 0.043 0.000 1.280 305 C CA 0.811 59.842 59.018 0.021 0.000 1.744 305 C CB -1.158 26.531 27.740 -0.085 0.000 1.989 305 C HN 0.614 nan 8.230 nan 0.000 0.491 306 R N 1.022 121.506 120.500 -0.028 0.000 2.115 306 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 306 R C 2.053 178.297 176.300 -0.094 0.000 1.111 306 R CA 1.688 57.717 56.100 -0.120 0.000 0.976 306 R CB -0.459 29.710 30.300 -0.217 0.000 0.870 306 R HN 0.518 nan 8.270 nan 0.000 0.445 307 T N -0.089 114.462 114.554 -0.005 0.000 2.649 307 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 307 T C 1.869 176.545 174.700 -0.040 0.000 1.036 307 T CA 1.767 63.871 62.100 0.007 0.000 1.157 307 T CB -0.351 68.498 68.868 -0.032 0.000 0.861 307 T HN 0.426 nan 8.240 nan 0.000 0.445 308 C N -0.333 118.938 119.300 -0.048 0.000 2.524 308 C HA 0.137 4.597 4.460 -0.000 0.000 0.284 308 C C 2.617 177.505 174.990 -0.170 0.000 1.346 308 C CA -0.299 58.649 59.018 -0.117 0.000 1.739 308 C CB -0.940 26.729 27.740 -0.119 0.000 2.119 308 C HN 0.616 nan 8.230 nan 0.000 0.501 309 H N 0.704 119.700 119.070 -0.124 0.000 2.395 309 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 309 H C 0.651 175.851 175.328 -0.213 0.000 1.070 309 H CA 0.965 56.921 56.048 -0.153 0.000 1.356 309 H CB -0.260 29.421 29.762 -0.137 0.000 1.401 309 H HN 0.579 nan 8.280 nan 0.000 0.524 310 Q N -0.640 119.056 119.800 -0.173 0.000 2.439 310 Q HA -0.224 4.116 4.340 -0.000 0.000 0.325 310 Q C 0.741 176.594 176.000 -0.244 0.000 1.372 310 Q CA 0.319 55.915 55.803 -0.346 0.000 0.909 310 Q CB -1.850 26.762 28.738 -0.210 0.000 1.167 310 Q HN 0.837 nan 8.270 nan 0.000 0.418 311 G N -2.320 106.353 108.800 -0.212 0.000 2.141 311 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 311 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 311 G C 0.009 174.809 174.900 -0.167 0.000 0.982 311 G CA -0.075 44.923 45.100 -0.169 0.000 0.662 311 G HN 0.485 nan 8.290 nan 0.000 0.527 312 V N 0.323 120.125 119.914 -0.187 0.000 2.789 312 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 312 V C 1.537 177.546 176.094 -0.141 0.000 1.073 312 V CA 0.141 62.254 62.300 -0.313 0.000 0.921 312 V CB 1.587 33.017 31.823 -0.656 0.000 1.009 312 V HN 0.623 nan 8.190 nan 0.000 0.426 313 T N 0.250 114.675 114.554 -0.216 0.000 2.867 313 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 313 T C 0.582 175.375 174.700 0.156 0.000 1.057 313 T CA 0.921 62.951 62.100 -0.117 0.000 1.136 313 T CB -0.046 68.608 68.868 -0.357 0.000 0.874 313 T HN 0.535 nan 8.240 nan 0.000 0.466 314 K N 2.130 122.527 120.400 -0.005 0.000 2.292 314 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 314 K C -3.080 173.362 176.600 -0.263 0.000 0.940 314 K CA -2.711 53.544 56.287 -0.053 0.000 0.811 314 K CB 1.907 34.396 32.500 -0.018 0.000 1.120 314 K HN 0.015 nan 8.250 nan 0.000 0.428 315 P HA -0.013 nan 4.420 nan 0.000 0.264 315 P C -0.322 176.879 177.300 -0.166 0.000 1.193 315 P CA 0.131 63.006 63.100 -0.375 0.000 0.763 315 P CB 0.312 31.766 31.700 -0.410 0.000 0.810 316 L N 2.421 123.586 121.223 -0.097 0.000 4.001 316 L HA -0.254 4.086 4.340 -0.000 0.000 0.413 316 L C 0.102 177.147 176.870 0.293 0.000 1.185 316 L CA 0.225 55.149 54.840 0.139 0.000 0.963 316 L CB -2.497 39.653 42.059 0.150 0.000 1.976 316 L HN 0.434 nan 8.230 nan 0.000 0.939 317 F N -1.180 118.786 119.950 0.027 0.000 3.100 317 F HA -0.193 4.334 4.527 -0.000 0.000 0.283 317 F C 1.648 177.475 175.800 0.046 0.000 0.900 317 F CA 1.752 59.775 58.000 0.038 0.000 1.010 317 F CB -1.878 37.148 39.000 0.043 0.000 1.029 317 F HN 0.466 nan 8.300 nan 0.000 0.637 318 G N -1.242 107.633 108.800 0.124 0.000 2.143 318 G HA2 0.037 3.997 3.960 -0.000 0.000 0.249 318 G HA3 0.037 3.997 3.960 -0.000 0.000 0.249 318 G C 0.443 175.417 174.900 0.125 0.000 0.981 318 G CA 0.053 45.215 45.100 0.102 0.000 0.665 318 G HN 1.657 nan 8.290 nan 0.000 0.528 319 A N -0.379 122.547 122.820 0.177 0.000 2.531 319 A HA 0.627 4.947 4.320 -0.000 0.000 0.236 319 A C 0.780 178.473 177.584 0.183 0.000 1.062 319 A CA 1.457 53.606 52.037 0.187 0.000 0.760 319 A CB 0.616 19.801 19.000 0.308 0.000 0.995 319 A HN 1.723 nan 8.150 nan 0.000 0.501 320 S N 0.470 116.230 115.700 0.100 0.000 2.541 320 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 320 S C -0.029 174.590 174.600 0.032 0.000 1.112 320 S CA -0.828 57.426 58.200 0.090 0.000 0.925 320 S CB 0.882 64.121 63.200 0.064 0.000 1.067 320 S HN 0.620 nan 8.310 nan 0.000 0.479 321 R N 3.165 123.718 120.500 0.089 0.000 2.629 321 R HA 0.222 4.562 4.340 -0.000 0.000 0.386 321 R C 1.063 177.479 176.300 0.193 0.000 1.071 321 R CA -0.230 55.956 56.100 0.143 0.000 1.104 321 R CB -0.636 29.854 30.300 0.317 0.000 1.370 321 R HN 0.620 nan 8.270 nan 0.000 0.574 322 L N 1.421 122.717 121.223 0.122 0.000 2.017 322 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 322 L C 1.810 178.734 176.870 0.089 0.000 1.073 322 L CA 1.979 56.888 54.840 0.114 0.000 0.745 322 L CB -0.013 42.091 42.059 0.075 0.000 0.894 322 L HN 0.009 nan 8.230 nan 0.000 0.432 323 K N -0.644 119.781 120.400 0.043 0.000 2.288 323 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 323 K C 1.456 178.030 176.600 -0.044 0.000 1.048 323 K CA 1.098 57.389 56.287 0.006 0.000 0.956 323 K CB -0.138 32.358 32.500 -0.007 0.000 0.746 323 K HN 0.453 nan 8.250 nan 0.000 0.461 324 D N -0.348 120.001 120.400 -0.085 0.000 2.249 324 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 324 D C 0.008 175.956 176.300 -0.586 0.000 0.962 324 D CA 1.087 54.887 54.000 -0.334 0.000 0.860 324 D CB 0.287 40.849 40.800 -0.397 0.000 0.955 324 D HN 0.237 nan 8.370 nan 0.000 0.505 325 Y N 0.207 120.568 120.300 0.102 0.000 2.511 325 Y HA 0.216 4.766 4.550 -0.000 0.000 0.356 325 Y C -1.693 174.268 175.900 0.102 0.000 1.002 325 Y CA -1.718 56.457 58.100 0.126 0.000 1.127 325 Y CB 1.446 40.043 38.460 0.229 0.000 1.137 325 Y HN -0.118 nan 8.280 nan 0.000 0.652 326 P HA -0.256 nan 4.420 nan 0.000 0.218 326 P C 1.205 178.584 177.300 0.131 0.000 1.146 326 P CA 1.621 64.788 63.100 0.111 0.000 0.813 326 P CB 0.396 32.136 31.700 0.067 0.000 0.778 327 E N 0.565 120.863 120.200 0.164 0.000 2.338 327 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 327 E C 1.628 178.322 176.600 0.157 0.000 1.007 327 E CA 0.749 57.243 56.400 0.158 0.000 0.849 327 E CB -0.928 28.879 29.700 0.178 0.000 0.774 327 E HN 0.341 nan 8.360 nan 0.000 0.506 328 L N 0.450 121.781 121.223 0.181 0.000 2.592 328 L HA 0.289 4.629 4.340 -0.000 0.000 0.227 328 L C 0.919 177.856 176.870 0.112 0.000 1.127 328 L CA 0.286 55.214 54.840 0.147 0.000 0.884 328 L CB -0.110 42.050 42.059 0.167 0.000 1.065 328 L HN 0.275 nan 8.230 nan 0.000 0.457 329 G N 0.717 109.581 108.800 0.107 0.000 2.515 329 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 329 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 329 G C -3.111 171.833 174.900 0.074 0.000 1.274 329 G CA -1.128 44.020 45.100 0.081 0.000 0.874 329 G HN -0.134 nan 8.290 nan 0.000 0.631 330 P HA 0.478 nan 4.420 nan 0.000 0.275 330 P C -0.210 177.116 177.300 0.043 0.000 1.227 330 P CA -0.376 62.749 63.100 0.042 0.000 0.781 330 P CB 0.948 32.663 31.700 0.025 0.000 0.906 331 I N 1.579 122.174 120.570 0.042 0.000 2.325 331 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 331 I C 1.418 177.552 176.117 0.029 0.000 1.019 331 I CA -0.724 60.602 61.300 0.043 0.000 1.302 331 I CB -0.189 37.842 38.000 0.052 0.000 1.401 331 I HN 0.432 nan 8.210 nan 0.000 0.485 332 K N 0.000 120.416 120.400 0.027 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 0.018 0.000 0.838 332 K CB 0.000 32.511 32.500 0.019 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543