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 2wjn_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 0.000 175.067 174.990 0.129 0.000 1.270 1 C CA 0.000 59.060 59.018 0.070 0.000 1.963 1 C CB 0.000 27.821 27.740 0.136 0.000 2.134 2 F N 2.120 122.034 119.950 -0.061 0.000 2.631 2 F HA 0.883 5.410 4.527 0.000 0.000 0.328 2 F C -0.723 175.015 175.800 -0.102 0.000 1.067 2 F CA -1.084 56.873 58.000 -0.072 0.000 0.969 2 F CB 0.554 39.527 39.000 -0.045 0.000 1.332 2 F HN 0.139 nan 8.300 nan 0.000 0.490 3 E N 2.637 122.646 120.200 -0.318 0.000 2.155 3 E HA 0.345 4.695 4.350 0.000 0.000 0.264 3 E C -2.611 173.883 176.600 -0.176 0.000 0.886 3 E CA -2.163 53.942 56.400 -0.492 0.000 0.752 3 E CB 1.657 31.010 29.700 -0.577 0.000 1.133 3 E HN 0.409 nan 8.360 nan 0.000 0.414 4 P HA 0.149 nan 4.420 nan 0.000 0.271 4 P C -2.429 174.982 177.300 0.184 0.000 1.216 4 P CA -1.173 62.008 63.100 0.136 0.000 0.776 4 P CB 0.153 31.907 31.700 0.090 0.000 0.881 5 P HA 0.248 nan 4.420 nan 0.000 0.274 5 P C -2.163 175.186 177.300 0.082 0.000 1.256 5 P CA -1.142 62.030 63.100 0.120 0.000 0.795 5 P CB -1.021 30.736 31.700 0.096 0.000 1.038 6 P HA 0.299 nan 4.420 nan 0.000 0.274 6 P C -0.921 176.414 177.300 0.058 0.000 1.237 6 P CA -0.302 62.825 63.100 0.045 0.000 0.793 6 P CB 0.465 32.177 31.700 0.020 0.000 0.977 7 A N 1.424 124.281 122.820 0.061 0.000 2.312 7 A HA 0.527 4.847 4.320 0.000 0.000 0.326 7 A C 0.123 177.731 177.584 0.040 0.000 1.172 7 A CA -0.429 51.649 52.037 0.068 0.000 0.821 7 A CB 0.229 19.271 19.000 0.070 0.000 1.166 7 A HN 0.491 nan 8.150 nan 0.000 0.493 8 T N 2.533 117.109 114.554 0.036 0.000 2.749 8 T HA 0.518 4.869 4.350 0.000 0.000 0.295 8 T C 0.354 175.076 174.700 0.037 0.000 0.936 8 T CA 0.252 62.370 62.100 0.029 0.000 1.060 8 T CB 0.315 69.197 68.868 0.023 0.000 0.904 8 T HN 0.881 nan 8.240 nan 0.000 0.500 9 T N 0.198 114.772 114.554 0.034 0.000 2.863 9 T HA 0.768 5.118 4.350 0.000 0.000 0.285 9 T C 0.052 174.775 174.700 0.040 0.000 1.009 9 T CA -0.943 61.180 62.100 0.037 0.000 0.989 9 T CB 1.769 70.656 68.868 0.031 0.000 1.004 9 T HN 0.559 nan 8.240 nan 0.000 0.455 10 T N -0.231 114.354 114.554 0.052 0.000 2.940 10 T HA 0.628 4.978 4.350 0.000 0.000 0.288 10 T C -0.745 173.985 174.700 0.050 0.000 1.045 10 T CA -0.909 61.226 62.100 0.057 0.000 1.018 10 T CB 1.982 70.903 68.868 0.087 0.000 1.151 10 T HN 0.874 nan 8.240 nan 0.000 0.529 11 Q N 0.375 120.200 119.800 0.041 0.000 2.331 11 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 11 Q C 0.069 176.089 176.000 0.033 0.000 1.006 11 Q CA -0.664 55.155 55.803 0.026 0.000 0.818 11 Q CB 1.527 30.264 28.738 -0.001 0.000 1.276 11 Q HN 0.990 nan 8.270 nan 0.000 0.450 12 T N -0.264 114.311 114.554 0.035 0.000 3.040 12 T HA 0.459 4.810 4.350 0.000 0.000 0.266 12 T C 0.429 175.138 174.700 0.014 0.000 1.005 12 T CA 0.158 62.270 62.100 0.020 0.000 0.906 12 T CB 0.752 69.635 68.868 0.024 0.000 1.082 12 T HN 0.500 nan 8.240 nan 0.000 0.531 13 G N 0.551 109.368 108.800 0.028 0.000 2.733 13 G HA2 0.565 4.525 3.960 0.000 0.000 0.288 13 G HA3 0.565 4.525 3.960 0.000 0.000 0.288 13 G C -1.371 173.578 174.900 0.083 0.000 1.373 13 G CA -1.144 43.989 45.100 0.056 0.000 0.895 13 G HN 0.178 nan 8.290 nan 0.000 0.479 14 F N 2.077 122.016 119.950 -0.018 0.000 2.629 14 F HA 0.188 4.716 4.527 0.000 0.000 0.377 14 F C 1.838 177.631 175.800 -0.011 0.000 1.101 14 F CA -0.468 57.523 58.000 -0.015 0.000 1.301 14 F CB 0.563 39.552 39.000 -0.018 0.000 1.062 14 F HN 0.551 nan 8.300 nan 0.000 0.583 15 R N 3.975 123.992 120.500 -0.805 0.000 2.566 15 R HA 0.312 4.653 4.340 0.000 0.000 0.273 15 R C 0.804 176.893 176.300 -0.352 0.000 0.981 15 R CA 0.526 56.304 56.100 -0.538 0.000 1.091 15 R CB -0.592 29.364 30.300 -0.574 0.000 0.924 15 R HN 1.180 nan 8.270 nan 0.000 0.411 16 G N 2.079 110.789 108.800 -0.149 0.000 2.176 16 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 16 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 16 G C 0.386 175.285 174.900 -0.002 0.000 0.986 16 G CA 0.132 45.199 45.100 -0.056 0.000 0.643 16 G HN 0.558 nan 8.290 nan 0.000 0.522 17 L N 0.500 121.726 121.223 0.004 0.000 2.640 17 L HA 0.433 4.773 4.340 0.000 0.000 0.230 17 L C 1.764 178.636 176.870 0.003 0.000 1.123 17 L CA 0.651 55.504 54.840 0.020 0.000 0.900 17 L CB 0.429 42.518 42.059 0.049 0.000 1.146 17 L HN 0.416 nan 8.230 nan 0.000 0.484 18 S N 1.093 116.791 115.700 -0.003 0.000 3.631 18 S HA -0.200 4.270 4.470 0.000 0.000 0.366 18 S C 0.172 174.781 174.600 0.015 0.000 0.993 18 S CA 0.588 58.790 58.200 0.003 0.000 1.167 18 S CB -0.851 62.351 63.200 0.003 0.000 0.909 18 S HN 0.338 nan 8.310 nan 0.000 0.478 19 M N 1.059 120.670 119.600 0.019 0.000 2.205 19 M HA 0.642 5.122 4.480 0.000 0.000 0.344 19 M C 0.582 176.910 176.300 0.048 0.000 1.085 19 M CA 0.258 55.579 55.300 0.035 0.000 1.001 19 M CB 2.049 34.667 32.600 0.030 0.000 1.626 19 M HN 0.501 nan 8.290 nan 0.000 0.442 20 G N 1.885 110.730 108.800 0.075 0.000 2.336 20 G HA2 0.131 4.091 3.960 0.000 0.000 0.300 20 G HA3 0.131 4.091 3.960 0.000 0.000 0.300 20 G C -1.826 173.141 174.900 0.112 0.000 1.375 20 G CA -1.043 44.115 45.100 0.097 0.000 0.885 20 G HN 0.621 nan 8.290 nan 0.000 0.599 21 E N -1.152 119.122 120.200 0.123 0.000 2.373 21 E HA 0.471 4.821 4.350 0.000 0.000 0.263 21 E C -0.542 176.091 176.600 0.055 0.000 1.073 21 E CA -0.372 56.078 56.400 0.084 0.000 0.894 21 E CB 2.055 31.799 29.700 0.074 0.000 1.008 21 E HN 0.284 nan 8.360 nan 0.000 0.420 22 V N 4.302 124.238 119.914 0.037 0.000 2.419 22 V HA 0.320 4.440 4.120 0.000 0.000 0.287 22 V C -0.593 175.522 176.094 0.035 0.000 1.017 22 V CA -0.541 61.782 62.300 0.037 0.000 0.844 22 V CB 0.642 32.485 31.823 0.034 0.000 1.011 22 V HN 0.464 nan 8.190 nan 0.000 0.429 23 L N 3.305 124.557 121.223 0.048 0.000 2.370 23 L HA 0.613 4.954 4.340 0.000 0.000 0.266 23 L C -0.731 176.201 176.870 0.102 0.000 1.002 23 L CA -0.957 53.920 54.840 0.062 0.000 0.818 23 L CB 2.344 44.431 42.059 0.048 0.000 1.325 23 L HN 0.595 nan 8.230 nan 0.000 0.418 24 H N 3.239 122.308 119.070 -0.001 0.000 2.640 24 H HA 0.287 4.844 4.556 0.001 0.000 0.297 24 H C -2.079 173.248 175.328 -0.002 0.000 1.073 24 H CA -1.946 54.097 56.048 -0.008 0.000 1.305 24 H CB 1.457 31.206 29.762 -0.023 0.000 1.404 24 H HN 0.227 nan 8.280 nan 0.000 0.459 25 P HA -0.202 nan 4.420 nan 0.000 0.216 25 P C 1.045 178.198 177.300 -0.244 0.000 1.150 25 P CA 2.025 64.989 63.100 -0.226 0.000 0.843 25 P CB 0.188 31.770 31.700 -0.196 0.000 0.787 26 A N -1.147 121.412 122.820 -0.435 0.000 1.969 26 A HA -0.152 4.169 4.320 0.000 0.000 0.218 26 A C 2.191 179.745 177.584 -0.049 0.000 1.169 26 A CA 2.178 54.091 52.037 -0.206 0.000 0.635 26 A CB -1.761 17.134 19.000 -0.174 0.000 0.810 26 A HN 0.168 nan 8.150 nan 0.000 0.445 27 T N -0.327 114.243 114.554 0.028 0.000 2.777 27 T HA -0.103 4.248 4.350 0.000 0.000 0.266 27 T C 1.880 176.625 174.700 0.076 0.000 1.040 27 T CA 1.537 63.695 62.100 0.097 0.000 1.141 27 T CB -0.412 68.548 68.868 0.154 0.000 0.868 27 T HN 0.159 nan 8.240 nan 0.000 0.444 28 V N 1.772 121.721 119.914 0.059 0.000 2.343 28 V HA -0.189 3.931 4.120 0.000 0.000 0.247 28 V C 2.500 178.611 176.094 0.028 0.000 1.051 28 V CA 1.787 64.145 62.300 0.097 0.000 1.036 28 V CB -0.568 31.298 31.823 0.071 0.000 0.654 28 V HN 0.462 nan 8.190 nan 0.000 0.451 29 K N 0.516 120.898 120.400 -0.029 0.000 2.057 29 K HA -0.166 4.155 4.320 0.000 0.000 0.207 29 K C 2.163 178.745 176.600 -0.030 0.000 1.049 29 K CA 1.619 57.869 56.287 -0.062 0.000 0.931 29 K CB -0.361 32.100 32.500 -0.064 0.000 0.714 29 K HN 0.402 nan 8.250 nan 0.000 0.440 30 A N 1.352 124.178 122.820 0.010 0.000 1.898 30 A HA -0.150 4.170 4.320 0.000 0.000 0.216 30 A C 1.890 179.516 177.584 0.070 0.000 1.181 30 A CA 1.669 53.726 52.037 0.034 0.000 0.620 30 A CB -0.347 18.678 19.000 0.043 0.000 0.819 30 A HN 0.342 nan 8.150 nan 0.000 0.442 31 K N -0.174 120.298 120.400 0.120 0.000 2.148 31 K HA -0.088 4.232 4.320 0.000 0.000 0.204 31 K C 2.014 178.777 176.600 0.273 0.000 1.050 31 K CA 1.405 57.826 56.287 0.223 0.000 0.942 31 K CB -0.115 32.568 32.500 0.304 0.000 0.724 31 K HN 0.404 nan 8.250 nan 0.000 0.446 32 K N 1.042 121.458 120.400 0.026 0.000 2.057 32 K HA -0.141 4.180 4.320 0.000 0.000 0.206 32 K C 1.943 178.499 176.600 -0.073 0.000 1.050 32 K CA 1.317 57.431 56.287 -0.289 0.000 0.935 32 K CB 0.045 32.208 32.500 -0.560 0.000 0.715 32 K HN 0.219 nan 8.250 nan 0.000 0.439 33 E N 0.426 120.611 120.200 -0.025 0.000 2.077 33 E HA -0.206 4.144 4.350 0.000 0.000 0.193 33 E C 2.164 178.802 176.600 0.063 0.000 0.989 33 E CA 0.860 57.268 56.400 0.013 0.000 0.800 33 E CB -0.049 29.656 29.700 0.010 0.000 0.746 33 E HN 0.208 nan 8.360 nan 0.000 0.452 34 R N 1.049 121.604 120.500 0.091 0.000 2.081 34 R HA -0.171 4.169 4.340 0.000 0.000 0.235 34 R C 1.281 177.678 176.300 0.161 0.000 1.131 34 R CA 1.810 57.981 56.100 0.118 0.000 0.960 34 R CB 0.003 30.375 30.300 0.119 0.000 0.856 34 R HN 0.055 nan 8.270 nan 0.000 0.436 35 D N 0.271 120.788 120.400 0.196 0.000 2.224 35 D HA -0.033 4.608 4.640 0.000 0.000 0.205 35 D C 1.470 177.917 176.300 0.245 0.000 0.965 35 D CA 1.155 55.306 54.000 0.251 0.000 0.852 35 D CB -0.028 40.993 40.800 0.369 0.000 0.947 35 D HN 0.374 nan 8.370 nan 0.000 0.494 36 A N 0.482 123.400 122.820 0.164 0.000 2.216 36 A HA -0.147 4.174 4.320 0.000 0.000 0.214 36 A C 1.830 179.493 177.584 0.130 0.000 1.160 36 A CA 0.682 52.794 52.037 0.125 0.000 0.725 36 A CB -0.442 18.588 19.000 0.051 0.000 0.784 36 A HN 0.209 nan 8.150 nan 0.000 0.472 37 Q N -1.452 118.445 119.800 0.161 0.000 2.488 37 Q HA -0.065 4.275 4.340 0.000 0.000 0.211 37 Q C -0.180 175.894 176.000 0.123 0.000 0.967 37 Q CA -0.104 55.790 55.803 0.152 0.000 0.926 37 Q CB -0.166 28.686 28.738 0.189 0.000 0.992 37 Q HN 0.664 nan 8.270 nan 0.000 0.506 38 Y N 3.195 123.447 120.300 -0.080 0.000 2.846 38 Y HA -0.014 4.536 4.550 0.001 0.000 0.352 38 Y C -2.084 173.654 175.900 -0.269 0.000 1.298 38 Y CA -2.775 55.060 58.100 -0.441 0.000 1.634 38 Y CB -0.073 38.273 38.460 -0.191 0.000 1.214 38 Y HN 0.057 nan 8.280 nan 0.000 0.529 39 P HA 0.063 nan 4.420 nan 0.000 0.266 39 P C -2.501 174.798 177.300 -0.001 0.000 1.195 39 P CA -0.789 62.334 63.100 0.037 0.000 0.768 39 P CB 0.021 31.772 31.700 0.086 0.000 0.838 40 P HA 0.107 nan 4.420 nan 0.000 0.274 40 P C -0.568 176.747 177.300 0.025 0.000 1.246 40 P CA -0.305 62.769 63.100 -0.044 0.000 0.795 40 P CB 0.473 32.153 31.700 -0.035 0.000 1.006 41 A N 2.375 125.211 122.820 0.027 0.000 2.561 41 A HA 0.117 4.437 4.320 0.000 0.000 0.234 41 A C 0.677 178.275 177.584 0.024 0.000 1.055 41 A CA -0.075 52.013 52.037 0.085 0.000 0.756 41 A CB -0.810 18.156 19.000 -0.056 0.000 0.986 41 A HN 0.519 nan 8.150 nan 0.000 0.505 42 L N 1.392 122.650 121.223 0.059 0.000 2.467 42 L HA 0.318 4.658 4.340 0.000 0.000 0.270 42 L C 1.272 178.107 176.870 -0.060 0.000 1.205 42 L CA -0.223 54.615 54.840 -0.003 0.000 0.828 42 L CB 0.347 42.419 42.059 0.021 0.000 1.101 42 L HN 0.873 nan 8.230 nan 0.000 0.479 43 A N 2.122 124.915 122.820 -0.045 0.000 2.565 43 A HA 0.368 4.688 4.320 0.000 0.000 0.237 43 A C 0.506 178.055 177.584 -0.060 0.000 1.053 43 A CA 0.078 52.085 52.037 -0.049 0.000 0.755 43 A CB -0.043 18.938 19.000 -0.032 0.000 0.980 43 A HN 0.816 nan 8.150 nan 0.000 0.506 44 A N 1.639 124.420 122.820 -0.066 0.000 2.466 44 A HA 0.495 4.815 4.320 0.000 0.000 0.238 44 A C 0.605 178.170 177.584 -0.032 0.000 1.074 44 A CA 0.466 52.467 52.037 -0.060 0.000 0.774 44 A CB -0.246 18.720 19.000 -0.057 0.000 1.015 44 A HN 2.295 nan 8.150 nan 0.000 0.498 45 V N -2.624 117.279 119.914 -0.019 0.000 3.105 45 V HA 0.939 5.059 4.120 0.000 0.000 0.311 45 V C 0.300 176.399 176.094 0.007 0.000 1.287 45 V CA -0.696 61.604 62.300 -0.001 0.000 1.066 45 V CB 0.768 32.597 31.823 0.011 0.000 1.105 45 V HN 1.398 nan 8.190 nan 0.000 0.462 46 K N -0.176 120.233 120.400 0.015 0.000 2.453 46 K HA 0.650 4.971 4.320 0.000 0.000 0.280 46 K C 0.872 177.486 176.600 0.024 0.000 1.045 46 K CA 0.386 56.683 56.287 0.017 0.000 1.059 46 K CB -0.031 32.480 32.500 0.019 0.000 0.901 46 K HN 1.885 nan 8.250 nan 0.000 0.475 47 A N 1.681 124.512 122.820 0.018 0.000 2.238 47 A HA 0.439 4.759 4.320 0.000 0.000 0.210 47 A C 1.161 178.758 177.584 0.021 0.000 1.179 47 A CA 1.232 53.282 52.037 0.021 0.000 0.827 47 A CB -0.148 18.861 19.000 0.015 0.000 0.856 47 A HN 1.126 nan 8.150 nan 0.000 0.488 48 E N -0.867 119.343 120.200 0.017 0.000 2.235 48 E HA 0.618 4.968 4.350 0.000 0.000 0.265 48 E C 0.200 176.807 176.600 0.012 0.000 0.940 48 E CA -0.388 56.019 56.400 0.012 0.000 0.819 48 E CB 0.988 30.693 29.700 0.007 0.000 1.206 48 E HN 1.980 nan 8.360 nan 0.000 0.409 49 G N 0.626 109.429 108.800 0.006 0.000 2.381 49 G HA2 0.232 4.192 3.960 0.000 0.000 0.672 49 G HA3 0.232 4.192 3.960 0.000 0.000 0.672 49 G C -2.661 172.236 174.900 -0.006 0.000 1.324 49 G CA -0.293 44.806 45.100 -0.002 0.000 0.975 49 G HN 0.874 nan 8.290 nan 0.000 0.593 50 P HA 0.388 nan 4.420 nan 0.000 0.272 50 P C -2.508 174.776 177.300 -0.027 0.000 1.230 50 P CA -0.936 62.147 63.100 -0.028 0.000 0.788 50 P CB 0.111 31.782 31.700 -0.050 0.000 0.949 51 P HA -0.003 nan 4.420 nan 0.000 0.278 51 P C 1.085 178.347 177.300 -0.062 0.000 1.238 51 P CA -0.240 62.846 63.100 -0.023 0.000 0.794 51 P CB 0.671 32.364 31.700 -0.011 0.000 0.955 52 V N 0.346 120.213 119.914 -0.078 0.000 3.078 52 V HA -0.184 3.936 4.120 0.000 0.000 0.265 52 V C 2.077 178.096 176.094 -0.125 0.000 1.122 52 V CA 1.906 64.117 62.300 -0.149 0.000 1.141 52 V CB -2.084 29.564 31.823 -0.292 0.000 0.735 52 V HN 0.613 nan 8.190 nan 0.000 0.498 53 S N 0.499 116.153 115.700 -0.076 0.000 2.402 53 S HA -0.311 4.159 4.470 0.000 0.000 0.233 53 S C 1.909 176.481 174.600 -0.047 0.000 1.030 53 S CA 1.908 60.084 58.200 -0.041 0.000 1.003 53 S CB -0.574 62.617 63.200 -0.016 0.000 0.813 53 S HN 0.779 nan 8.310 nan 0.000 0.477 54 Q N 0.097 119.856 119.800 -0.068 0.000 2.259 54 Q HA 0.164 4.505 4.340 0.000 0.000 0.201 54 Q C 2.345 178.266 176.000 -0.130 0.000 0.938 54 Q CA 0.941 56.697 55.803 -0.078 0.000 0.872 54 Q CB -0.085 28.612 28.738 -0.068 0.000 0.971 54 Q HN 0.501 nan 8.270 nan 0.000 0.494 55 V N -0.113 119.675 119.914 -0.210 0.000 2.407 55 V HA -0.117 4.003 4.120 0.000 0.000 0.245 55 V C 0.647 176.433 176.094 -0.512 0.000 1.041 55 V CA 1.354 63.416 62.300 -0.396 0.000 1.040 55 V CB -0.260 31.236 31.823 -0.544 0.000 0.671 55 V HN 0.154 nan 8.190 nan 0.000 0.455 56 Y N -0.630 119.600 120.300 -0.117 0.000 2.618 56 Y HA 0.394 4.945 4.550 0.001 0.000 0.326 56 Y C 1.337 177.202 175.900 -0.058 0.000 1.168 56 Y CA -0.971 57.071 58.100 -0.097 0.000 1.269 56 Y CB 0.985 39.343 38.460 -0.169 0.000 1.388 56 Y HN -0.246 nan 8.280 nan 0.000 0.528 57 K N 0.028 120.538 120.400 0.183 0.000 2.168 57 K HA 0.014 4.335 4.320 0.000 0.000 0.201 57 K C 0.303 176.961 176.600 0.097 0.000 1.049 57 K CA 0.862 57.211 56.287 0.103 0.000 0.974 57 K CB 0.208 32.769 32.500 0.102 0.000 0.792 57 K HN 0.547 nan 8.250 nan 0.000 0.463 58 N N 0.497 119.275 118.700 0.131 0.000 2.610 58 N HA 0.124 4.865 4.740 0.000 0.000 0.307 58 N C -1.969 173.648 175.510 0.177 0.000 1.813 58 N CA -0.215 52.923 53.050 0.148 0.000 0.901 58 N CB 1.124 39.711 38.487 0.166 0.000 1.354 58 N HN -0.183 nan 8.380 nan 0.000 0.491 59 V N 1.844 121.824 119.914 0.110 0.000 2.333 59 V HA 0.296 4.416 4.120 0.000 0.000 0.274 59 V C 0.919 177.066 176.094 0.088 0.000 1.028 59 V CA -0.245 62.111 62.300 0.092 0.000 0.851 59 V CB 1.366 33.151 31.823 -0.062 0.000 1.000 59 V HN 0.262 nan 8.190 nan 0.000 0.456 60 K N 2.825 123.293 120.400 0.113 0.000 2.370 60 K HA 0.188 4.508 4.320 0.000 0.000 0.194 60 K C 1.135 177.790 176.600 0.092 0.000 1.070 60 K CA 0.297 56.640 56.287 0.094 0.000 0.998 60 K CB 0.953 33.513 32.500 0.100 0.000 0.911 60 K HN 0.529 nan 8.250 nan 0.000 0.533 61 V N 0.672 120.651 119.914 0.107 0.000 2.908 61 V HA 0.064 4.184 4.120 0.000 0.000 0.240 61 V C 1.263 177.431 176.094 0.124 0.000 1.117 61 V CA 0.588 62.952 62.300 0.107 0.000 1.133 61 V CB 0.229 32.113 31.823 0.102 0.000 0.857 61 V HN 0.144 nan 8.190 nan 0.000 0.478 62 L N 1.100 122.425 121.223 0.171 0.000 2.848 62 L HA 0.339 4.679 4.340 0.000 0.000 0.240 62 L C 2.075 179.039 176.870 0.157 0.000 1.232 62 L CA 0.419 55.389 54.840 0.216 0.000 1.031 62 L CB -0.233 42.055 42.059 0.381 0.000 1.338 62 L HN 0.382 nan 8.230 nan 0.000 0.509 63 G N 1.028 109.879 108.800 0.085 0.000 2.498 63 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 63 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 63 G C 1.313 176.229 174.900 0.027 0.000 1.119 63 G CA 0.706 45.822 45.100 0.025 0.000 0.766 63 G HN 0.600 nan 8.290 nan 0.000 0.552 64 N N 0.122 118.856 118.700 0.057 0.000 2.412 64 N HA 0.062 4.802 4.740 0.000 0.000 0.184 64 N C 0.736 176.285 175.510 0.065 0.000 1.101 64 N CA -0.155 52.926 53.050 0.051 0.000 0.881 64 N CB -0.092 38.428 38.487 0.054 0.000 0.969 64 N HN 0.222 nan 8.380 nan 0.000 0.459 65 L N 1.998 123.281 121.223 0.100 0.000 2.417 65 L HA 0.125 4.465 4.340 0.000 0.000 0.268 65 L C 1.090 178.022 176.870 0.102 0.000 1.158 65 L CA -0.501 54.416 54.840 0.129 0.000 0.819 65 L CB 0.848 43.044 42.059 0.228 0.000 1.112 65 L HN 0.133 nan 8.230 nan 0.000 0.458 66 T N -1.911 112.701 114.554 0.096 0.000 2.795 66 T HA -0.026 4.324 4.350 0.000 0.000 0.314 66 T C 0.978 175.762 174.700 0.141 0.000 1.069 66 T CA -0.303 61.846 62.100 0.082 0.000 1.071 66 T CB 0.964 69.869 68.868 0.062 0.000 0.988 66 T HN 0.776 nan 8.240 nan 0.000 0.543 67 E N 0.857 121.128 120.200 0.119 0.000 2.058 67 E HA -0.181 4.169 4.350 0.000 0.000 0.194 67 E C 2.364 179.103 176.600 0.231 0.000 0.997 67 E CA 1.268 57.793 56.400 0.208 0.000 0.801 67 E CB -0.661 29.120 29.700 0.134 0.000 0.746 67 E HN 0.824 nan 8.360 nan 0.000 0.450 68 A N 0.903 123.808 122.820 0.141 0.000 1.902 68 A HA -0.236 4.084 4.320 0.000 0.000 0.217 68 A C 1.928 179.582 177.584 0.117 0.000 1.181 68 A CA 1.767 53.870 52.037 0.110 0.000 0.623 68 A CB -0.540 18.499 19.000 0.066 0.000 0.818 68 A HN 0.359 nan 8.150 nan 0.000 0.443 69 E N -1.546 118.734 120.200 0.132 0.000 2.106 69 E HA -0.155 4.195 4.350 0.000 0.000 0.192 69 E C 1.743 178.450 176.600 0.178 0.000 0.984 69 E CA 1.287 57.767 56.400 0.132 0.000 0.806 69 E CB -0.244 29.532 29.700 0.127 0.000 0.750 69 E HN 0.734 nan 8.360 nan 0.000 0.458 70 F N 1.222 121.217 119.950 0.074 0.000 2.163 70 F HA -0.085 4.443 4.527 0.000 0.000 0.297 70 F C 1.839 177.660 175.800 0.036 0.000 1.094 70 F CA 1.073 59.115 58.000 0.069 0.000 1.290 70 F CB -0.014 39.047 39.000 0.102 0.000 1.017 70 F HN -0.107 nan 8.300 nan 0.000 0.483 71 L N 0.164 121.448 121.223 0.102 0.000 2.131 71 L HA -0.174 4.166 4.340 0.000 0.000 0.210 71 L C 2.650 179.464 176.870 -0.094 0.000 1.092 71 L CA 1.434 56.245 54.840 -0.049 0.000 0.759 71 L CB -0.743 41.356 42.059 0.067 0.000 0.903 71 L HN 0.137 nan 8.230 nan 0.000 0.435 72 R N 0.023 120.506 120.500 -0.028 0.000 2.091 72 R HA -0.165 4.175 4.340 0.000 0.000 0.238 72 R C 2.199 178.464 176.300 -0.058 0.000 1.136 72 R CA 2.096 58.184 56.100 -0.020 0.000 0.959 72 R CB -0.302 30.021 30.300 0.038 0.000 0.856 72 R HN 0.242 nan 8.270 nan 0.000 0.437 73 T N 1.267 115.774 114.554 -0.079 0.000 2.708 73 T HA -0.148 4.203 4.350 0.000 0.000 0.266 73 T C 1.844 176.368 174.700 -0.295 0.000 1.037 73 T CA 1.492 63.500 62.100 -0.153 0.000 1.146 73 T CB -0.089 68.703 68.868 -0.127 0.000 0.865 73 T HN 0.165 nan 8.240 nan 0.000 0.435 74 M N 1.394 120.774 119.600 -0.366 0.000 2.108 74 M HA -0.087 4.393 4.480 0.000 0.000 0.261 74 M C 2.558 178.709 176.300 -0.248 0.000 1.066 74 M CA 1.542 56.647 55.300 -0.326 0.000 1.107 74 M CB -1.837 30.543 32.600 -0.367 0.000 1.356 74 M HN 0.262 nan 8.290 nan 0.000 0.406 75 T N 1.184 115.603 114.554 -0.224 0.000 2.720 75 T HA -0.094 4.256 4.350 0.000 0.000 0.268 75 T C 1.919 176.422 174.700 -0.329 0.000 1.037 75 T CA 1.731 63.707 62.100 -0.206 0.000 1.144 75 T CB -0.354 68.425 68.868 -0.148 0.000 0.864 75 T HN 0.498 nan 8.240 nan 0.000 0.444 76 A N 1.054 123.590 122.820 -0.473 0.000 1.873 76 A HA 0.006 4.326 4.320 0.000 0.000 0.215 76 A C 2.310 179.234 177.584 -1.100 0.000 1.186 76 A CA 1.169 52.623 52.037 -0.972 0.000 0.616 76 A CB -0.838 17.389 19.000 -1.287 0.000 0.823 76 A HN 0.490 nan 8.150 nan 0.000 0.442 77 I N -0.204 119.991 120.570 -0.624 0.000 2.194 77 I HA -0.281 3.890 4.170 0.000 0.000 0.246 77 I C 2.638 178.658 176.117 -0.162 0.000 1.093 77 I CA 1.884 63.048 61.300 -0.228 0.000 1.355 77 I CB -0.500 37.409 38.000 -0.151 0.000 1.046 77 I HN 0.304 nan 8.210 nan 0.000 0.413 78 T N -0.113 114.323 114.554 -0.196 0.000 2.652 78 T HA -0.229 4.122 4.350 0.000 0.000 0.267 78 T C 1.770 176.404 174.700 -0.110 0.000 1.039 78 T CA 1.488 63.512 62.100 -0.126 0.000 1.153 78 T CB -0.294 68.511 68.868 -0.105 0.000 0.863 78 T HN 0.412 nan 8.240 nan 0.000 0.428 79 E N -0.410 119.682 120.200 -0.180 0.000 2.110 79 E HA -0.130 4.221 4.350 0.000 0.000 0.193 79 E C 2.082 178.736 176.600 0.090 0.000 0.988 79 E CA 0.947 57.287 56.400 -0.099 0.000 0.804 79 E CB -0.039 29.544 29.700 -0.196 0.000 0.745 79 E HN 0.582 nan 8.360 nan 0.000 0.458 80 W N -0.297 121.022 121.300 0.031 0.000 2.476 80 W HA -0.018 4.642 4.660 0.001 0.000 0.281 80 W C 1.935 178.476 176.519 0.037 0.000 1.230 80 W CA 0.439 57.863 57.345 0.132 0.000 1.287 80 W CB -0.443 29.071 29.460 0.091 0.000 1.108 80 W HN -0.054 nan 8.180 nan 0.000 0.567 81 V N -0.593 119.392 119.914 0.119 0.000 3.013 81 V HA 0.036 4.156 4.120 0.000 0.000 0.238 81 V C 1.031 177.022 176.094 -0.171 0.000 1.161 81 V CA 1.437 63.673 62.300 -0.107 0.000 1.170 81 V CB -0.123 31.526 31.823 -0.289 0.000 0.917 81 V HN 0.087 nan 8.190 nan 0.000 0.478 82 S N -0.513 115.090 115.700 -0.163 0.000 2.694 82 S HA 0.295 4.765 4.470 0.000 0.000 0.232 82 S C -1.669 172.858 174.600 -0.122 0.000 1.017 82 S CA -0.640 57.405 58.200 -0.259 0.000 1.139 82 S CB 0.775 63.746 63.200 -0.382 0.000 1.247 82 S HN 0.326 nan 8.310 nan 0.000 0.452 83 P HA -0.126 nan 4.420 nan 0.000 0.218 83 P C 1.144 178.429 177.300 -0.025 0.000 1.149 83 P CA 1.297 64.379 63.100 -0.029 0.000 0.817 83 P CB 0.103 31.808 31.700 0.009 0.000 0.785 84 Q N -0.069 119.710 119.800 -0.035 0.000 2.172 84 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 84 Q C 2.011 178.009 176.000 -0.004 0.000 0.964 84 Q CA 1.222 57.015 55.803 -0.016 0.000 0.855 84 Q CB -0.415 28.313 28.738 -0.017 0.000 0.918 84 Q HN 0.485 nan 8.270 nan 0.000 0.444 85 E N -0.617 119.577 120.200 -0.009 0.000 2.389 85 E HA 0.211 4.561 4.350 0.000 0.000 0.199 85 E C 0.479 177.112 176.600 0.057 0.000 0.978 85 E CA 0.511 56.940 56.400 0.048 0.000 0.912 85 E CB 0.434 30.209 29.700 0.125 0.000 0.907 85 E HN 0.280 nan 8.360 nan 0.000 0.494 86 G N -0.118 108.699 108.800 0.029 0.000 2.584 86 G HA2 -0.338 3.622 3.960 0.000 0.000 0.229 86 G HA3 -0.338 3.622 3.960 0.000 0.000 0.229 86 G C 0.883 175.822 174.900 0.063 0.000 1.320 86 G CA -0.321 44.796 45.100 0.028 0.000 0.891 86 G HN 0.269 nan 8.290 nan 0.000 0.573 87 C N 0.248 119.584 119.300 0.060 0.000 2.411 87 C HA 0.017 4.477 4.460 0.000 0.000 0.279 87 C C 3.216 178.304 174.990 0.163 0.000 1.288 87 C CA 2.529 61.614 59.018 0.112 0.000 1.764 87 C CB -1.763 26.024 27.740 0.078 0.000 1.974 87 C HN 1.275 nan 8.230 nan 0.000 0.498 88 T N -2.555 112.070 114.554 0.118 0.000 3.160 88 T HA -0.111 4.240 4.350 0.000 0.000 0.257 88 T C 1.331 176.073 174.700 0.070 0.000 1.147 88 T CA 0.522 62.681 62.100 0.098 0.000 1.064 88 T CB -0.640 68.265 68.868 0.062 0.000 0.949 88 T HN 0.589 nan 8.240 nan 0.000 0.526 89 Y N 1.058 121.346 120.300 -0.019 0.000 2.207 89 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 89 Y C 2.280 178.112 175.900 -0.114 0.000 1.156 89 Y CA 0.858 58.918 58.100 -0.066 0.000 1.182 89 Y CB -0.417 38.000 38.460 -0.072 0.000 0.979 89 Y HN 0.385 nan 8.280 nan 0.000 0.521 90 C N -1.546 117.703 119.300 -0.084 0.000 2.820 90 C HA 0.223 4.683 4.460 0.000 0.000 0.323 90 C C 0.321 175.207 174.990 -0.174 0.000 1.279 90 C CA -0.377 58.518 59.018 -0.205 0.000 1.790 90 C CB -0.678 26.919 27.740 -0.238 0.000 2.328 90 C HN 0.298 nan 8.230 nan 0.000 0.579 91 H N 1.507 120.598 119.070 0.036 0.000 2.463 91 H HA 0.232 4.789 4.556 0.000 0.000 0.332 91 H C -0.859 174.460 175.328 -0.015 0.000 1.127 91 H CA -0.093 55.981 56.048 0.042 0.000 1.238 91 H CB 0.898 30.693 29.762 0.055 0.000 1.478 91 H HN 0.176 nan 8.280 nan 0.000 0.499 92 D N 2.185 122.643 120.400 0.096 0.000 2.412 92 D HA -0.094 4.546 4.640 0.000 0.000 0.257 92 D C 1.195 177.527 176.300 0.054 0.000 1.217 92 D CA 0.356 54.381 54.000 0.041 0.000 0.897 92 D CB 0.481 41.285 40.800 0.007 0.000 1.132 92 D HN 0.678 nan 8.370 nan 0.000 0.493 93 E N 3.134 123.357 120.200 0.038 0.000 2.267 93 E HA -0.224 4.126 4.350 0.000 0.000 0.197 93 E C 0.480 177.086 176.600 0.010 0.000 0.998 93 E CA 0.944 57.359 56.400 0.025 0.000 0.830 93 E CB 0.130 29.843 29.700 0.021 0.000 0.751 93 E HN 0.555 nan 8.360 nan 0.000 0.491 94 N N -0.002 118.703 118.700 0.009 0.000 2.280 94 N HA 0.008 4.749 4.740 0.000 0.000 0.192 94 N C -0.587 174.925 175.510 0.005 0.000 1.109 94 N CA -0.084 52.969 53.050 0.005 0.000 0.855 94 N CB 0.505 38.995 38.487 0.004 0.000 0.974 94 N HN -0.063 nan 8.380 nan 0.000 0.482 95 N N 0.574 119.277 118.700 0.006 0.000 2.875 95 N HA 0.111 4.851 4.740 0.000 0.000 0.253 95 N C -0.271 175.249 175.510 0.017 0.000 1.296 95 N CA -0.191 52.863 53.050 0.007 0.000 0.816 95 N CB 0.459 38.947 38.487 0.002 0.000 1.504 95 N HN -0.077 nan 8.380 nan 0.000 0.582 96 L N 1.127 122.345 121.223 -0.009 0.000 2.465 96 L HA 0.159 4.499 4.340 0.000 0.000 0.224 96 L C 1.997 178.936 176.870 0.114 0.000 1.145 96 L CA 1.004 55.819 54.840 -0.042 0.000 0.834 96 L CB -0.098 41.794 42.059 -0.278 0.000 0.944 96 L HN 0.539 nan 8.230 nan 0.000 0.451 97 A N -0.848 122.015 122.820 0.072 0.000 2.167 97 A HA -0.024 4.296 4.320 0.000 0.000 0.214 97 A C 1.431 178.984 177.584 -0.052 0.000 1.151 97 A CA 0.261 52.343 52.037 0.076 0.000 0.735 97 A CB -0.142 18.898 19.000 0.066 0.000 0.802 97 A HN 0.274 nan 8.150 nan 0.000 0.467 98 S N 0.404 116.052 115.700 -0.087 0.000 2.549 98 S HA 0.142 4.612 4.470 0.000 0.000 0.279 98 S C 0.459 174.753 174.600 -0.510 0.000 1.321 98 S CA -0.301 57.781 58.200 -0.196 0.000 1.054 98 S CB 0.315 63.451 63.200 -0.106 0.000 0.899 98 S HN 0.502 nan 8.310 nan 0.000 0.497 99 E N 3.572 123.457 120.200 -0.525 0.000 2.451 99 E HA 0.192 4.542 4.350 0.000 0.000 0.194 99 E C 1.444 177.879 176.600 -0.275 0.000 1.027 99 E CA 0.010 56.007 56.400 -0.672 0.000 0.914 99 E CB 0.111 29.575 29.700 -0.393 0.000 1.054 99 E HN 0.735 nan 8.360 nan 0.000 0.461 100 A N 1.513 124.216 122.820 -0.196 0.000 2.067 100 A HA -0.112 4.208 4.320 0.000 0.000 0.219 100 A C 1.032 178.579 177.584 -0.062 0.000 1.158 100 A CA 0.850 52.831 52.037 -0.093 0.000 0.661 100 A CB -0.036 18.922 19.000 -0.071 0.000 0.801 100 A HN 0.033 nan 8.150 nan 0.000 0.452 101 K N -0.112 120.231 120.400 -0.095 0.000 2.201 101 K HA 0.323 4.644 4.320 0.000 0.000 0.278 101 K C 0.595 177.141 176.600 -0.090 0.000 1.027 101 K CA -0.291 55.927 56.287 -0.115 0.000 0.909 101 K CB 0.818 33.196 32.500 -0.204 0.000 1.062 101 K HN 0.444 nan 8.250 nan 0.000 0.465 102 Y N 2.470 122.740 120.300 -0.049 0.000 2.256 102 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 102 Y C -1.217 174.687 175.900 0.006 0.000 1.155 102 Y CA 0.663 58.757 58.100 -0.011 0.000 1.203 102 Y CB -1.570 36.883 38.460 -0.011 0.000 0.980 102 Y HN 0.501 nan 8.280 nan 0.000 0.530 103 P HA -0.176 nan 4.420 nan 0.000 0.220 103 P C 1.244 178.487 177.300 -0.094 0.000 1.148 103 P CA 1.631 64.516 63.100 -0.358 0.000 0.803 103 P CB -0.337 31.016 31.700 -0.579 0.000 0.782 104 Y N 1.292 121.466 120.300 -0.210 0.000 2.114 104 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 104 Y C 2.093 177.957 175.900 -0.059 0.000 1.143 104 Y CA 1.665 59.665 58.100 -0.168 0.000 1.135 104 Y CB -1.056 37.293 38.460 -0.185 0.000 0.980 104 Y HN -0.162 nan 8.280 nan 0.000 0.499 105 V N -2.483 117.605 119.914 0.290 0.000 2.343 105 V HA -0.213 3.908 4.120 0.000 0.000 0.247 105 V C 2.105 178.270 176.094 0.119 0.000 1.051 105 V CA 1.812 64.245 62.300 0.221 0.000 1.036 105 V CB -1.647 30.296 31.823 0.201 0.000 0.654 105 V HN 0.268 nan 8.190 nan 0.000 0.451 106 V N 1.314 121.303 119.914 0.125 0.000 2.295 106 V HA -0.205 3.916 4.120 0.000 0.000 0.246 106 V C 3.164 179.296 176.094 0.064 0.000 1.049 106 V CA 2.377 64.749 62.300 0.120 0.000 1.024 106 V CB -1.456 30.476 31.823 0.182 0.000 0.648 106 V HN 0.668 nan 8.190 nan 0.000 0.447 107 A N 0.009 122.826 122.820 -0.005 0.000 1.940 107 A HA -0.287 4.033 4.320 0.000 0.000 0.219 107 A C 2.345 179.886 177.584 -0.071 0.000 1.176 107 A CA 2.238 54.237 52.037 -0.063 0.000 0.631 107 A CB -0.568 18.343 19.000 -0.149 0.000 0.814 107 A HN 0.509 nan 8.150 nan 0.000 0.446 108 R N -0.708 119.729 120.500 -0.105 0.000 2.073 108 R HA -0.175 4.165 4.340 0.000 0.000 0.234 108 R C 2.341 178.664 176.300 0.039 0.000 1.134 108 R CA 1.890 57.959 56.100 -0.053 0.000 0.952 108 R CB -0.271 30.003 30.300 -0.044 0.000 0.850 108 R HN 0.376 nan 8.270 nan 0.000 0.433 109 R N 0.082 120.627 120.500 0.074 0.000 2.105 109 R HA -0.048 4.292 4.340 0.000 0.000 0.239 109 R C 2.007 178.395 176.300 0.148 0.000 1.135 109 R CA 1.819 57.999 56.100 0.134 0.000 0.967 109 R CB -0.260 30.124 30.300 0.141 0.000 0.861 109 R HN 0.282 nan 8.270 nan 0.000 0.442 110 M N -0.205 119.454 119.600 0.098 0.000 2.175 110 M HA -0.113 4.368 4.480 0.000 0.000 0.264 110 M C 2.167 178.497 176.300 0.049 0.000 1.063 110 M CA 1.311 56.657 55.300 0.076 0.000 1.119 110 M CB -0.645 31.996 32.600 0.068 0.000 1.377 110 M HN 0.196 nan 8.290 nan 0.000 0.415 111 L N -0.023 121.227 121.223 0.044 0.000 2.042 111 L HA -0.235 4.106 4.340 0.000 0.000 0.210 111 L C 2.373 179.281 176.870 0.065 0.000 1.076 111 L CA 1.449 56.318 54.840 0.048 0.000 0.749 111 L CB -0.539 41.543 42.059 0.039 0.000 0.893 111 L HN 0.363 nan 8.230 nan 0.000 0.432 112 E N -0.533 119.725 120.200 0.096 0.000 2.072 112 E HA -0.271 4.079 4.350 0.000 0.000 0.191 112 E C 2.186 178.835 176.600 0.083 0.000 0.985 112 E CA 1.268 57.751 56.400 0.138 0.000 0.801 112 E CB -0.132 29.698 29.700 0.216 0.000 0.750 112 E HN 0.433 nan 8.360 nan 0.000 0.452 113 M N 0.619 120.212 119.600 -0.012 0.000 2.086 113 M HA -0.170 4.310 4.480 0.000 0.000 0.261 113 M C 2.054 178.223 176.300 -0.219 0.000 1.067 113 M CA 1.522 56.583 55.300 -0.398 0.000 1.116 113 M CB -0.086 32.330 32.600 -0.307 0.000 1.348 113 M HN 0.038 nan 8.290 nan 0.000 0.407 114 T N 0.399 114.908 114.554 -0.075 0.000 2.708 114 T HA -0.144 4.206 4.350 0.000 0.000 0.266 114 T C 1.708 176.411 174.700 0.006 0.000 1.037 114 T CA 1.594 63.677 62.100 -0.028 0.000 1.146 114 T CB -0.308 68.561 68.868 0.002 0.000 0.865 114 T HN 0.455 nan 8.240 nan 0.000 0.435 115 R N 1.020 121.536 120.500 0.027 0.000 2.081 115 R HA 0.030 4.370 4.340 0.000 0.000 0.235 115 R C 2.798 179.129 176.300 0.052 0.000 1.131 115 R CA 1.286 57.417 56.100 0.053 0.000 0.960 115 R CB -0.487 29.855 30.300 0.070 0.000 0.856 115 R HN 0.365 nan 8.270 nan 0.000 0.436 116 A N 1.014 123.855 122.820 0.036 0.000 1.933 116 A HA -0.147 4.173 4.320 0.000 0.000 0.218 116 A C 2.138 179.809 177.584 0.145 0.000 1.175 116 A CA 1.256 53.335 52.037 0.069 0.000 0.628 116 A CB -0.466 18.566 19.000 0.053 0.000 0.814 116 A HN 0.194 nan 8.150 nan 0.000 0.444 117 I N 0.100 120.742 120.570 0.121 0.000 2.179 117 I HA -0.243 3.927 4.170 0.000 0.000 0.242 117 I C 1.784 178.014 176.117 0.188 0.000 1.088 117 I CA 1.248 62.678 61.300 0.217 0.000 1.357 117 I CB -0.326 37.714 38.000 0.067 0.000 1.051 117 I HN 0.293 nan 8.210 nan 0.000 0.409 118 N N -0.266 118.496 118.700 0.104 0.000 2.446 118 N HA -0.040 4.700 4.740 0.000 0.000 0.179 118 N C 1.603 177.150 175.510 0.061 0.000 1.054 118 N CA 1.067 54.166 53.050 0.083 0.000 0.905 118 N CB 0.011 38.539 38.487 0.067 0.000 0.973 118 N HN 0.350 nan 8.380 nan 0.000 0.448 119 T N 0.411 114.996 114.554 0.051 0.000 2.988 119 T HA 0.119 4.469 4.350 0.000 0.000 0.240 119 T C 1.341 176.015 174.700 -0.042 0.000 1.014 119 T CA 0.421 62.528 62.100 0.012 0.000 1.155 119 T CB 0.137 69.016 68.868 0.018 0.000 0.872 119 T HN 0.147 nan 8.240 nan 0.000 0.440 120 N N -0.350 118.303 118.700 -0.078 0.000 2.325 120 N HA 0.094 4.835 4.740 0.000 0.000 0.182 120 N C -0.046 175.143 175.510 -0.535 0.000 1.088 120 N CA 0.305 53.168 53.050 -0.310 0.000 0.879 120 N CB 0.201 38.453 38.487 -0.392 0.000 0.983 120 N HN 0.496 nan 8.380 nan 0.000 0.471 121 W N 0.913 122.220 121.300 0.011 0.000 2.145 121 W HA 0.188 4.848 4.660 0.001 0.000 0.370 121 W C 1.264 177.781 176.519 -0.004 0.000 0.850 121 W CA -0.456 56.903 57.345 0.023 0.000 2.615 121 W CB -0.046 29.458 29.460 0.072 0.000 1.376 121 W HN -0.047 nan 8.180 nan 0.000 0.654 122 T N -2.818 111.775 114.554 0.065 0.000 2.929 122 T HA -0.265 4.085 4.350 0.000 0.000 0.271 122 T C 1.473 176.136 174.700 -0.061 0.000 1.085 122 T CA 1.382 63.486 62.100 0.007 0.000 1.125 122 T CB 0.121 68.964 68.868 -0.043 0.000 0.874 122 T HN 0.114 nan 8.240 nan 0.000 0.494 123 Q N -0.190 119.500 119.800 -0.183 0.000 2.291 123 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 123 Q C 1.916 177.854 176.000 -0.104 0.000 0.976 123 Q CA 1.456 56.994 55.803 -0.442 0.000 0.875 123 Q CB -0.302 27.590 28.738 -1.411 0.000 0.927 123 Q HN 0.817 nan 8.270 nan 0.000 0.450 124 H N -1.204 117.911 119.070 0.075 0.000 2.368 124 H HA 0.077 4.633 4.556 0.000 0.000 0.311 124 H C 1.522 176.924 175.328 0.123 0.000 1.042 124 H CA 1.184 57.339 56.048 0.178 0.000 1.377 124 H CB 0.275 30.180 29.762 0.238 0.000 1.473 124 H HN 0.077 nan 8.280 nan 0.000 0.593 125 V N -1.351 118.638 119.914 0.124 0.000 3.461 125 V HA 0.411 4.531 4.120 0.000 0.000 0.267 125 V C 1.425 177.527 176.094 0.013 0.000 1.186 125 V CA 0.579 62.910 62.300 0.053 0.000 1.154 125 V CB -1.092 30.799 31.823 0.114 0.000 0.802 125 V HN 0.720 nan 8.190 nan 0.000 0.474 126 A N 1.027 123.849 122.820 0.003 0.000 5.695 126 A HA -0.400 3.920 4.320 0.000 0.000 0.297 126 A C 1.001 178.590 177.584 0.008 0.000 1.947 126 A CA 1.992 54.024 52.037 -0.009 0.000 0.717 126 A CB -1.791 17.198 19.000 -0.018 0.000 1.252 126 A HN 0.654 nan 8.150 nan 0.000 0.378 127 Q N -0.311 119.494 119.800 0.009 0.000 2.246 127 Q HA 0.297 4.637 4.340 0.000 0.000 0.202 127 Q C 1.635 177.651 176.000 0.027 0.000 0.883 127 Q CA 1.126 56.940 55.803 0.018 0.000 0.952 127 Q CB 0.034 28.780 28.738 0.013 0.000 1.078 127 Q HN 0.737 nan 8.270 nan 0.000 0.493 128 T N -0.820 113.750 114.554 0.027 0.000 2.770 128 T HA 0.213 4.563 4.350 0.000 0.000 0.258 128 T C 0.937 175.665 174.700 0.046 0.000 1.039 128 T CA 0.866 62.988 62.100 0.037 0.000 1.143 128 T CB -0.409 68.476 68.868 0.028 0.000 0.866 128 T HN 0.554 nan 8.240 nan 0.000 0.428 129 G N 0.949 109.774 108.800 0.041 0.000 2.796 129 G HA2 -0.092 3.868 3.960 0.000 0.000 0.226 129 G HA3 -0.092 3.868 3.960 0.000 0.000 0.226 129 G C -0.306 174.612 174.900 0.030 0.000 1.381 129 G CA -0.442 44.686 45.100 0.047 0.000 0.867 129 G HN 1.250 nan 8.290 nan 0.000 0.552 130 V N -2.827 117.095 119.914 0.013 0.000 2.914 130 V HA 1.013 5.133 4.120 0.000 0.000 0.314 130 V C 0.452 176.499 176.094 -0.078 0.000 1.084 130 V CA 0.559 62.836 62.300 -0.038 0.000 0.963 130 V CB 1.684 33.474 31.823 -0.056 0.000 1.025 130 V HN 2.326 nan 8.190 nan 0.000 0.432 131 T N -1.275 113.160 114.554 -0.198 0.000 2.807 131 T HA 0.348 4.698 4.350 0.000 0.000 0.277 131 T C 1.083 175.551 174.700 -0.386 0.000 1.006 131 T CA 0.169 62.019 62.100 -0.418 0.000 1.006 131 T CB 1.026 69.295 68.868 -0.998 0.000 1.274 131 T HN 0.907 nan 8.240 nan 0.000 0.569 132 C N -0.488 118.578 119.300 -0.390 0.000 2.403 132 C HA -0.052 4.408 4.460 0.000 0.000 0.277 132 C C 2.263 177.170 174.990 -0.139 0.000 1.248 132 C CA 0.709 59.666 59.018 -0.100 0.000 1.762 132 C CB -1.962 25.853 27.740 0.125 0.000 2.014 132 C HN 0.862 nan 8.230 nan 0.000 0.486 133 Y N 2.256 122.175 120.300 -0.636 0.000 2.274 133 Y HA -0.192 4.358 4.550 0.001 0.000 0.290 133 Y C 2.545 178.177 175.900 -0.446 0.000 1.145 133 Y CA 1.983 59.761 58.100 -0.536 0.000 1.203 133 Y CB -0.699 37.211 38.460 -0.917 0.000 0.984 133 Y HN 0.311 nan 8.280 nan 0.000 0.533 134 T N -0.731 113.584 114.554 -0.398 0.000 2.653 134 T HA -0.294 4.056 4.350 0.000 0.000 0.268 134 T C 1.973 176.485 174.700 -0.312 0.000 1.035 134 T CA 1.772 63.669 62.100 -0.339 0.000 1.154 134 T CB -0.939 67.791 68.868 -0.230 0.000 0.862 134 T HN 0.482 nan 8.240 nan 0.000 0.441 135 C N 0.015 119.159 119.300 -0.261 0.000 2.564 135 C HA 0.098 4.559 4.460 0.000 0.000 0.281 135 C C 2.638 177.422 174.990 -0.343 0.000 1.314 135 C CA -0.188 58.668 59.018 -0.269 0.000 1.706 135 C CB -1.025 26.558 27.740 -0.262 0.000 2.109 135 C HN 0.611 nan 8.230 nan 0.000 0.502 136 H N 0.796 119.711 119.070 -0.258 0.000 2.395 136 H HA 0.007 4.563 4.556 0.001 0.000 0.299 136 H C 0.612 175.743 175.328 -0.329 0.000 1.070 136 H CA 0.854 56.767 56.048 -0.224 0.000 1.356 136 H CB -0.073 29.614 29.762 -0.125 0.000 1.401 136 H HN 0.325 nan 8.280 nan 0.000 0.524 137 R N -0.443 119.716 120.500 -0.568 0.000 3.405 137 R HA -0.187 4.153 4.340 0.000 0.000 0.258 137 R C 1.086 177.221 176.300 -0.274 0.000 1.030 137 R CA 0.792 56.374 56.100 -0.865 0.000 0.691 137 R CB -2.711 27.268 30.300 -0.536 0.000 1.093 137 R HN 0.791 nan 8.270 nan 0.000 0.448 138 G N -1.645 107.140 108.800 -0.025 0.000 2.157 138 G HA2 -0.342 3.619 3.960 0.000 0.000 0.248 138 G HA3 -0.342 3.619 3.960 0.000 0.000 0.248 138 G C 0.167 175.083 174.900 0.026 0.000 0.979 138 G CA 0.817 45.988 45.100 0.118 0.000 0.650 138 G HN 0.996 nan 8.290 nan 0.000 0.529 139 T N -3.396 111.159 114.554 0.002 0.000 2.900 139 T HA 0.709 5.059 4.350 0.000 0.000 0.295 139 T C -1.531 173.184 174.700 0.026 0.000 1.044 139 T CA -1.125 60.956 62.100 -0.030 0.000 0.995 139 T CB 3.192 72.035 68.868 -0.042 0.000 1.072 139 T HN -0.133 nan 8.240 nan 0.000 0.473 140 P HA 0.004 nan 4.420 nan 0.000 0.215 140 P C 0.431 177.851 177.300 0.201 0.000 1.153 140 P CA 0.347 63.430 63.100 -0.030 0.000 0.853 140 P CB 0.022 31.584 31.700 -0.230 0.000 0.788 141 L N 0.220 121.501 121.223 0.096 0.000 2.281 141 L HA 0.400 4.740 4.340 0.000 0.000 0.285 141 L C -2.551 174.281 176.870 -0.065 0.000 1.074 141 L CA -2.585 52.282 54.840 0.044 0.000 0.817 141 L CB 0.246 42.325 42.059 0.034 0.000 1.168 141 L HN -0.196 nan 8.230 nan 0.000 0.434 142 P HA 0.140 nan 4.420 nan 0.000 0.268 142 P C -2.162 174.997 177.300 -0.234 0.000 1.205 142 P CA -0.976 61.940 63.100 -0.307 0.000 0.771 142 P CB 0.133 31.575 31.700 -0.429 0.000 0.858 143 P HA -0.104 nan 4.420 nan 0.000 0.223 143 P C -0.478 176.434 177.300 -0.646 0.000 1.151 143 P CA 1.560 64.382 63.100 -0.462 0.000 0.787 143 P CB 0.092 31.453 31.700 -0.566 0.000 0.788 144 Y N 0.612 120.840 120.300 -0.119 0.000 2.555 144 Y HA 0.359 4.910 4.550 0.000 0.000 0.326 144 Y C 0.532 176.341 175.900 -0.151 0.000 0.984 144 Y CA -1.138 56.899 58.100 -0.104 0.000 1.298 144 Y CB 1.301 39.712 38.460 -0.082 0.000 1.094 144 Y HN -0.232 nan 8.280 nan 0.000 0.500 145 V N -0.058 119.808 119.914 -0.081 0.000 3.126 145 V HA 0.781 4.901 4.120 0.000 0.000 0.314 145 V C -0.680 175.188 176.094 -0.376 0.000 1.138 145 V CA -1.216 60.937 62.300 -0.245 0.000 1.034 145 V CB 2.652 34.281 31.823 -0.323 0.000 1.075 145 V HN 0.472 nan 8.190 nan 0.000 0.442 146 R N 0.576 120.684 120.500 -0.654 0.000 2.750 146 R HA 0.612 4.953 4.340 0.000 0.000 0.281 146 R C -1.597 174.150 176.300 -0.922 0.000 0.972 146 R CA -0.402 55.188 56.100 -0.850 0.000 0.912 146 R CB 2.162 31.528 30.300 -1.556 0.000 1.187 146 R HN 0.898 nan 8.270 nan 0.000 0.464 147 Y N 0.422 120.525 120.300 -0.328 0.000 2.593 147 Y HA 0.340 4.890 4.550 0.000 0.000 0.330 147 Y C 1.750 177.641 175.900 -0.015 0.000 1.223 147 Y CA -0.716 57.307 58.100 -0.129 0.000 1.350 147 Y CB 0.823 39.223 38.460 -0.100 0.000 1.499 147 Y HN 0.346 nan 8.280 nan 0.000 0.554 148 L N 0.668 122.022 121.223 0.219 0.000 2.627 148 L HA 0.106 4.447 4.340 0.000 0.000 0.233 148 L C -0.102 176.846 176.870 0.131 0.000 1.144 148 L CA 0.451 55.403 54.840 0.186 0.000 0.892 148 L CB -0.582 41.553 42.059 0.126 0.000 1.039 148 L HN 0.634 nan 8.230 nan 0.000 0.442 149 E N -0.794 119.476 120.200 0.115 0.000 2.367 149 E HA 0.474 4.824 4.350 0.000 0.000 0.273 149 E C -2.827 173.788 176.600 0.025 0.000 0.903 149 E CA -2.559 53.890 56.400 0.082 0.000 0.764 149 E CB 1.664 31.405 29.700 0.069 0.000 1.252 149 E HN -0.252 nan 8.360 nan 0.000 0.446 150 P HA 0.081 nan 4.420 nan 0.000 0.271 150 P C -0.594 176.649 177.300 -0.096 0.000 1.216 150 P CA 0.039 63.051 63.100 -0.147 0.000 0.776 150 P CB 0.704 32.285 31.700 -0.199 0.000 0.881 151 T N 0.096 114.588 114.554 -0.104 0.000 2.906 151 T HA 0.781 5.132 4.350 0.000 0.000 0.295 151 T C -0.656 174.010 174.700 -0.057 0.000 1.061 151 T CA -0.839 61.219 62.100 -0.069 0.000 1.000 151 T CB 1.008 69.860 68.868 -0.028 0.000 1.103 151 T HN 0.180 nan 8.240 nan 0.000 0.486 152 L N 1.568 122.756 121.223 -0.058 0.000 2.388 152 L HA 0.601 4.941 4.340 0.000 0.000 0.264 152 L C -2.526 174.320 176.870 -0.040 0.000 0.998 152 L CA -2.679 52.137 54.840 -0.040 0.000 0.817 152 L CB 2.821 44.847 42.059 -0.055 0.000 1.338 152 L HN 0.481 nan 8.230 nan 0.000 0.414 153 P HA 0.168 nan 4.420 nan 0.000 0.272 153 P C 0.766 178.078 177.300 0.021 0.000 1.240 153 P CA -0.403 62.696 63.100 -0.002 0.000 0.791 153 P CB 0.717 32.416 31.700 -0.002 0.000 0.978 154 L N -0.590 120.678 121.223 0.076 0.000 2.083 154 L HA -0.114 4.226 4.340 0.000 0.000 0.209 154 L C 1.213 178.155 176.870 0.120 0.000 1.083 154 L CA 1.315 56.255 54.840 0.167 0.000 0.752 154 L CB -0.591 41.622 42.059 0.258 0.000 0.899 154 L HN 0.463 nan 8.230 nan 0.000 0.433 155 N N 1.152 119.852 118.700 -0.000 0.000 2.439 155 N HA -0.014 4.726 4.740 0.000 0.000 0.249 155 N C 0.420 175.803 175.510 -0.211 0.000 1.003 155 N CA -0.215 52.627 53.050 -0.348 0.000 0.942 155 N CB 0.781 39.100 38.487 -0.280 0.000 1.115 155 N HN 0.148 nan 8.380 nan 0.000 0.505 156 N N 3.378 121.941 118.700 -0.229 0.000 2.521 156 N HA -0.052 4.688 4.740 0.000 0.000 0.188 156 N C 0.791 176.238 175.510 -0.104 0.000 1.146 156 N CA 0.677 53.656 53.050 -0.118 0.000 0.893 156 N CB -0.011 38.432 38.487 -0.074 0.000 0.975 156 N HN 0.463 nan 8.380 nan 0.000 0.451 157 R N -0.117 120.301 120.500 -0.136 0.000 2.236 157 R HA 0.103 4.444 4.340 0.000 0.000 0.208 157 R C -0.083 176.182 176.300 -0.059 0.000 1.036 157 R CA 0.422 56.468 56.100 -0.091 0.000 1.001 157 R CB -0.013 30.225 30.300 -0.103 0.000 0.896 157 R HN 0.494 nan 8.270 nan 0.000 0.464 158 E N 0.643 120.807 120.200 -0.059 0.000 2.313 158 E HA 0.100 4.450 4.350 0.000 0.000 0.272 158 E C -0.566 176.018 176.600 -0.026 0.000 1.038 158 E CA -0.171 56.211 56.400 -0.032 0.000 0.863 158 E CB 1.281 30.969 29.700 -0.021 0.000 1.060 158 E HN -0.103 nan 8.360 nan 0.000 0.402 159 T N 4.583 119.128 114.554 -0.015 0.000 2.851 159 T HA 0.196 4.546 4.350 0.000 0.000 0.298 159 T C -2.011 172.682 174.700 -0.011 0.000 0.977 159 T CA -1.192 60.901 62.100 -0.012 0.000 1.126 159 T CB 0.499 69.364 68.868 -0.004 0.000 0.916 159 T HN 0.326 nan 8.240 nan 0.000 0.529 160 P HA 0.225 nan 4.420 nan 0.000 0.277 160 P C 0.146 177.445 177.300 -0.002 0.000 1.240 160 P CA -0.540 62.550 63.100 -0.017 0.000 0.798 160 P CB 0.461 32.140 31.700 -0.036 0.000 0.979 161 T N -1.737 112.819 114.554 0.004 0.000 2.788 161 T HA 0.032 4.382 4.350 0.000 0.000 0.287 161 T C 1.341 176.064 174.700 0.039 0.000 1.007 161 T CA 0.226 62.344 62.100 0.030 0.000 1.005 161 T CB 0.153 69.040 68.868 0.031 0.000 1.012 161 T HN 0.515 nan 8.240 nan 0.000 0.530 162 H N 0.301 119.362 119.070 -0.015 0.000 2.319 162 H HA -0.053 4.503 4.556 0.000 0.000 0.299 162 H C 1.694 177.011 175.328 -0.018 0.000 1.092 162 H CA 2.284 58.322 56.048 -0.017 0.000 1.302 162 H CB -0.608 29.146 29.762 -0.013 0.000 1.373 162 H HN 0.352 nan 8.280 nan 0.000 0.497 163 V N 0.598 120.470 119.914 -0.070 0.000 2.809 163 V HA -0.126 3.994 4.120 0.000 0.000 0.256 163 V C 2.047 178.073 176.094 -0.113 0.000 1.080 163 V CA 1.823 64.055 62.300 -0.114 0.000 1.102 163 V CB -0.344 31.477 31.823 -0.003 0.000 0.705 163 V HN 0.497 nan 8.190 nan 0.000 0.475 164 E N -0.073 120.075 120.200 -0.085 0.000 2.152 164 E HA -0.047 4.304 4.350 0.000 0.000 0.192 164 E C 0.993 177.532 176.600 -0.102 0.000 0.983 164 E CA 0.057 56.409 56.400 -0.080 0.000 0.818 164 E CB 0.074 29.742 29.700 -0.053 0.000 0.758 164 E HN 0.552 nan 8.360 nan 0.000 0.467 165 R N 0.939 121.361 120.500 -0.130 0.000 2.640 165 R HA -0.026 4.314 4.340 0.000 0.000 0.270 165 R C 1.204 177.423 176.300 -0.136 0.000 1.024 165 R CA -0.268 55.751 56.100 -0.136 0.000 1.085 165 R CB 0.790 30.999 30.300 -0.153 0.000 0.963 165 R HN 0.034 nan 8.270 nan 0.000 0.426 166 V N 2.901 122.742 119.914 -0.122 0.000 2.759 166 V HA -0.195 3.925 4.120 0.000 0.000 0.256 166 V C 1.177 177.218 176.094 -0.089 0.000 1.080 166 V CA 1.936 64.177 62.300 -0.098 0.000 1.101 166 V CB -0.222 31.527 31.823 -0.124 0.000 0.698 166 V HN 0.696 nan 8.190 nan 0.000 0.477 167 E N -0.312 119.824 120.200 -0.106 0.000 2.427 167 E HA -0.018 4.332 4.350 0.000 0.000 0.196 167 E C 0.862 177.399 176.600 -0.105 0.000 1.028 167 E CA 0.388 56.732 56.400 -0.092 0.000 0.864 167 E CB -0.102 29.550 29.700 -0.080 0.000 0.813 167 E HN 0.484 nan 8.360 nan 0.000 0.514 168 T N 1.265 115.726 114.554 -0.155 0.000 2.782 168 T HA 0.190 4.540 4.350 0.000 0.000 0.298 168 T C 0.852 175.501 174.700 -0.086 0.000 0.944 168 T CA -0.284 61.709 62.100 -0.177 0.000 1.001 168 T CB 0.666 69.312 68.868 -0.370 0.000 0.932 168 T HN 0.063 nan 8.240 nan 0.000 0.524 169 R N 1.649 122.118 120.500 -0.052 0.000 2.105 169 R HA -0.120 4.220 4.340 0.000 0.000 0.239 169 R C 2.641 178.946 176.300 0.008 0.000 1.135 169 R CA 1.654 57.739 56.100 -0.026 0.000 0.967 169 R CB -0.261 30.014 30.300 -0.042 0.000 0.861 169 R HN 0.669 nan 8.270 nan 0.000 0.442 170 S N -0.426 115.274 115.700 -0.001 0.000 2.469 170 S HA -0.065 4.405 4.470 0.000 0.000 0.238 170 S C 1.827 176.438 174.600 0.018 0.000 0.998 170 S CA 1.012 59.220 58.200 0.014 0.000 0.957 170 S CB -0.021 63.188 63.200 0.015 0.000 0.764 170 S HN 0.451 nan 8.310 nan 0.000 0.514 171 G N -0.637 108.166 108.800 0.005 0.000 3.042 171 G HA2 0.087 4.047 3.960 0.000 0.000 0.212 171 G HA3 0.087 4.047 3.960 0.000 0.000 0.212 171 G C 0.820 175.718 174.900 -0.003 0.000 1.166 171 G CA 0.007 45.099 45.100 -0.014 0.000 0.767 171 G HN 0.498 nan 8.290 nan 0.000 0.546 172 Y N 1.395 121.652 120.300 -0.071 0.000 2.114 172 Y HA -0.217 4.334 4.550 0.000 0.000 0.282 172 Y C 2.577 178.437 175.900 -0.067 0.000 1.165 172 Y CA 1.807 59.864 58.100 -0.071 0.000 1.148 172 Y CB -0.202 38.216 38.460 -0.070 0.000 0.972 172 Y HN 0.047 nan 8.280 nan 0.000 0.504 173 V N -1.006 118.831 119.914 -0.129 0.000 2.515 173 V HA -0.266 3.854 4.120 0.000 0.000 0.250 173 V C 2.263 178.222 176.094 -0.226 0.000 1.058 173 V CA 1.570 63.747 62.300 -0.204 0.000 1.064 173 V CB -0.580 31.216 31.823 -0.045 0.000 0.675 173 V HN 0.359 nan 8.190 nan 0.000 0.461 174 V N -0.311 119.500 119.914 -0.172 0.000 2.453 174 V HA -0.160 3.960 4.120 0.000 0.000 0.247 174 V C 2.535 178.498 176.094 -0.217 0.000 1.048 174 V CA 1.595 63.790 62.300 -0.174 0.000 1.049 174 V CB -0.700 31.053 31.823 -0.117 0.000 0.672 174 V HN 0.466 nan 8.190 nan 0.000 0.457 175 R N -0.551 119.811 120.500 -0.229 0.000 2.105 175 R HA -0.161 4.179 4.340 0.000 0.000 0.239 175 R C 2.207 178.356 176.300 -0.251 0.000 1.135 175 R CA 1.343 57.309 56.100 -0.224 0.000 0.967 175 R CB -0.466 29.710 30.300 -0.207 0.000 0.861 175 R HN 0.313 nan 8.270 nan 0.000 0.442 176 L N 0.473 121.467 121.223 -0.382 0.000 2.027 176 L HA -0.048 4.292 4.340 0.000 0.000 0.206 176 L C 2.349 179.131 176.870 -0.146 0.000 1.074 176 L CA 1.806 56.474 54.840 -0.287 0.000 0.745 176 L CB -0.754 41.044 42.059 -0.435 0.000 0.898 176 L HN 0.122 nan 8.230 nan 0.000 0.433 177 A N -0.962 121.743 122.820 -0.192 0.000 1.902 177 A HA -0.239 4.082 4.320 0.000 0.000 0.217 177 A C 2.276 179.717 177.584 -0.239 0.000 1.181 177 A CA 1.789 53.719 52.037 -0.179 0.000 0.623 177 A CB -0.489 18.398 19.000 -0.189 0.000 0.818 177 A HN 0.426 nan 8.150 nan 0.000 0.443 178 K N -2.220 117.998 120.400 -0.303 0.000 2.439 178 K HA -0.055 4.265 4.320 0.000 0.000 0.197 178 K C 1.288 177.838 176.600 -0.083 0.000 1.041 178 K CA 0.841 56.918 56.287 -0.349 0.000 0.970 178 K CB -0.116 32.178 32.500 -0.344 0.000 0.773 178 K HN 0.632 nan 8.250 nan 0.000 0.479 179 Y N 0.878 121.085 120.300 -0.154 0.000 2.482 179 Y HA -0.024 4.526 4.550 0.000 0.000 0.270 179 Y C 1.067 176.931 175.900 -0.060 0.000 1.152 179 Y CA 0.562 58.612 58.100 -0.083 0.000 1.292 179 Y CB 0.691 39.114 38.460 -0.062 0.000 1.070 179 Y HN -0.080 nan 8.280 nan 0.000 0.528 180 T N -2.623 111.893 114.554 -0.063 0.000 3.374 180 T HA 0.562 4.912 4.350 0.000 0.000 0.267 180 T C 0.702 175.348 174.700 -0.090 0.000 0.996 180 T CA -0.141 61.894 62.100 -0.109 0.000 0.977 180 T CB -0.325 68.502 68.868 -0.067 0.000 1.149 180 T HN 0.405 nan 8.240 nan 0.000 0.517 181 A N 0.736 123.528 122.820 -0.047 0.000 2.783 181 A HA -0.222 4.098 4.320 0.000 0.000 0.292 181 A C 0.836 178.557 177.584 0.227 0.000 1.495 181 A CA 1.117 53.201 52.037 0.078 0.000 0.787 181 A CB -2.782 16.215 19.000 -0.004 0.000 1.017 181 A HN 1.303 nan 8.150 nan 0.000 0.516 182 Y N -2.926 117.337 120.300 -0.062 0.000 4.929 182 Y HA -0.277 4.273 4.550 0.000 0.000 0.252 182 Y C 1.179 177.050 175.900 -0.048 0.000 0.950 182 Y CA 1.745 59.818 58.100 -0.045 0.000 1.935 182 Y CB -2.362 36.079 38.460 -0.033 0.000 1.440 182 Y HN 1.685 nan 8.280 nan 0.000 0.567 183 S N 0.266 115.986 115.700 0.033 0.000 2.600 183 S HA 0.637 5.107 4.470 0.000 0.000 0.265 183 S C 1.217 175.809 174.600 -0.013 0.000 1.325 183 S CA -0.217 57.974 58.200 -0.016 0.000 1.002 183 S CB 1.877 64.997 63.200 -0.132 0.000 0.921 183 S HN 0.717 nan 8.310 nan 0.000 0.554 184 A N 1.669 124.495 122.820 0.011 0.000 2.302 184 A HA 0.357 4.677 4.320 0.000 0.000 0.219 184 A C 0.644 178.246 177.584 0.029 0.000 1.243 184 A CA -0.460 51.586 52.037 0.014 0.000 0.856 184 A CB -0.829 18.193 19.000 0.038 0.000 0.893 184 A HN 0.800 nan 8.150 nan 0.000 0.491 185 L N 1.022 122.271 121.223 0.043 0.000 2.584 185 L HA -0.011 4.329 4.340 0.000 0.000 0.272 185 L C 1.144 178.058 176.870 0.073 0.000 1.195 185 L CA -0.031 54.896 54.840 0.146 0.000 0.920 185 L CB 0.056 42.210 42.059 0.159 0.000 1.173 185 L HN 0.407 nan 8.230 nan 0.000 0.489 186 N N 3.373 122.039 118.700 -0.058 0.000 2.843 186 N HA 0.093 4.833 4.740 0.000 0.000 0.284 186 N C -1.389 173.697 175.510 -0.705 0.000 1.274 186 N CA -0.117 52.721 53.050 -0.353 0.000 1.045 186 N CB 0.096 38.324 38.487 -0.432 0.000 1.370 186 N HN 0.402 nan 8.380 nan 0.000 0.525 187 Y N -0.725 119.597 120.300 0.037 0.000 2.457 187 Y HA 0.189 4.739 4.550 0.000 0.000 0.343 187 Y C -0.451 175.500 175.900 0.085 0.000 0.994 187 Y CA -1.359 56.779 58.100 0.063 0.000 1.031 187 Y CB 1.311 39.827 38.460 0.093 0.000 1.246 187 Y HN 0.010 nan 8.280 nan 0.000 0.449 188 D N 4.823 125.346 120.400 0.205 0.000 2.411 188 D HA 0.241 4.881 4.640 0.000 0.000 0.225 188 D C -1.871 174.571 176.300 0.236 0.000 1.156 188 D CA -2.586 51.529 54.000 0.191 0.000 0.874 188 D CB 1.342 42.214 40.800 0.119 0.000 1.034 188 D HN 0.187 nan 8.370 nan 0.000 0.502 189 P HA -0.073 nan 4.420 nan 0.000 0.229 189 P C 1.404 178.930 177.300 0.377 0.000 1.160 189 P CA 0.151 63.508 63.100 0.428 0.000 0.777 189 P CB 0.077 32.045 31.700 0.447 0.000 0.814 190 F N 2.641 122.753 119.950 0.271 0.000 2.051 190 F HA -0.186 4.341 4.527 0.000 0.000 0.296 190 F C 2.337 178.166 175.800 0.048 0.000 1.122 190 F CA 2.655 60.749 58.000 0.156 0.000 1.201 190 F CB -1.241 37.774 39.000 0.024 0.000 0.978 190 F HN -0.046 nan 8.300 nan 0.000 0.472 191 T N -1.163 113.326 114.554 -0.108 0.000 2.833 191 T HA -0.230 4.121 4.350 0.000 0.000 0.269 191 T C 1.995 176.520 174.700 -0.293 0.000 1.054 191 T CA 1.720 63.672 62.100 -0.246 0.000 1.135 191 T CB -0.666 68.190 68.868 -0.020 0.000 0.869 191 T HN 0.418 nan 8.240 nan 0.000 0.466 192 M N -0.376 119.048 119.600 -0.292 0.000 2.132 192 M HA 0.164 4.645 4.480 0.000 0.000 0.263 192 M C 1.415 177.288 176.300 -0.712 0.000 1.065 192 M CA 1.662 56.616 55.300 -0.576 0.000 1.122 192 M CB -0.194 31.890 32.600 -0.860 0.000 1.365 192 M HN 0.286 nan 8.290 nan 0.000 0.411 193 F N -1.568 118.305 119.950 -0.129 0.000 2.747 193 F HA 0.236 4.764 4.527 0.000 0.000 0.305 193 F C 1.628 177.310 175.800 -0.196 0.000 1.065 193 F CA 0.159 58.081 58.000 -0.131 0.000 1.230 193 F CB 0.105 39.060 39.000 -0.076 0.000 1.027 193 F HN -0.102 nan 8.300 nan 0.000 0.607 194 L N -0.870 120.267 121.223 -0.144 0.000 2.575 194 L HA 0.335 4.675 4.340 0.000 0.000 0.228 194 L C 2.326 178.944 176.870 -0.419 0.000 1.075 194 L CA 0.668 55.368 54.840 -0.233 0.000 0.867 194 L CB -0.449 41.569 42.059 -0.069 0.000 1.097 194 L HN 0.058 nan 8.230 nan 0.000 0.485 195 A N 1.165 123.557 122.820 -0.713 0.000 2.014 195 A HA -0.060 4.260 4.320 0.000 0.000 0.218 195 A C 0.774 178.223 177.584 -0.225 0.000 1.163 195 A CA 1.682 53.406 52.037 -0.521 0.000 0.652 195 A CB -0.453 18.228 19.000 -0.531 0.000 0.808 195 A HN 0.678 nan 8.150 nan 0.000 0.449 196 N N -2.346 116.235 118.700 -0.198 0.000 3.378 196 N HA 0.252 4.992 4.740 0.000 0.000 0.294 196 N C -1.214 174.242 175.510 -0.091 0.000 1.544 196 N CA -0.049 52.933 53.050 -0.114 0.000 0.872 196 N CB 0.041 38.472 38.487 -0.093 0.000 1.670 196 N HN -0.060 nan 8.380 nan 0.000 0.551 197 D N -1.472 118.893 120.400 -0.058 0.000 2.463 197 D HA 0.189 4.829 4.640 0.000 0.000 0.224 197 D C 0.169 176.454 176.300 -0.026 0.000 1.174 197 D CA -0.130 53.846 54.000 -0.040 0.000 0.829 197 D CB 0.105 40.889 40.800 -0.026 0.000 0.993 197 D HN 0.575 nan 8.370 nan 0.000 0.497 198 K N -0.060 120.315 120.400 -0.042 0.000 2.296 198 K HA 0.084 4.404 4.320 0.000 0.000 0.200 198 K C 0.765 177.352 176.600 -0.022 0.000 1.048 198 K CA 0.507 56.772 56.287 -0.037 0.000 0.966 198 K CB 0.429 32.893 32.500 -0.059 0.000 0.754 198 K HN 0.077 nan 8.250 nan 0.000 0.466 199 R N 0.585 121.081 120.500 -0.007 0.000 2.778 199 R HA 0.202 4.542 4.340 0.000 0.000 0.277 199 R C -0.693 175.699 176.300 0.153 0.000 0.977 199 R CA -0.866 55.263 56.100 0.048 0.000 0.950 199 R CB 1.451 31.724 30.300 -0.046 0.000 1.165 199 R HN -0.161 nan 8.270 nan 0.000 0.474 200 Q N 1.308 121.207 119.800 0.166 0.000 2.296 200 Q HA 0.148 4.488 4.340 0.000 0.000 0.257 200 Q C 0.257 176.373 176.000 0.194 0.000 0.942 200 Q CA -0.011 55.882 55.803 0.149 0.000 0.939 200 Q CB 1.691 30.489 28.738 0.101 0.000 1.198 200 Q HN 0.541 nan 8.270 nan 0.000 0.429 201 V N 3.866 123.819 119.914 0.066 0.000 2.427 201 V HA -0.120 4.001 4.120 0.000 0.000 0.248 201 V C 0.771 176.829 176.094 -0.060 0.000 1.051 201 V CA 1.415 63.615 62.300 -0.166 0.000 1.048 201 V CB -0.446 31.213 31.823 -0.274 0.000 0.666 201 V HN 0.663 nan 8.190 nan 0.000 0.456 202 R N 0.150 120.671 120.500 0.035 0.000 2.491 202 R HA 0.257 4.597 4.340 0.000 0.000 0.283 202 R C 0.632 176.959 176.300 0.046 0.000 1.072 202 R CA 0.454 56.588 56.100 0.057 0.000 1.048 202 R CB 1.059 31.426 30.300 0.112 0.000 0.983 202 R HN 0.327 nan 8.270 nan 0.000 0.450 203 V N -0.818 119.111 119.914 0.025 0.000 3.426 203 V HA 0.178 4.298 4.120 0.000 0.000 0.279 203 V C 0.212 176.315 176.094 0.015 0.000 1.544 203 V CA -0.350 61.962 62.300 0.019 0.000 1.017 203 V CB 0.766 32.588 31.823 -0.002 0.000 0.821 203 V HN 0.274 nan 8.190 nan 0.000 0.432 204 V N 2.948 122.874 119.914 0.020 0.000 2.465 204 V HA 0.495 4.615 4.120 0.000 0.000 0.279 204 V C -1.985 174.127 176.094 0.031 0.000 1.045 204 V CA -1.466 60.845 62.300 0.018 0.000 0.938 204 V CB 0.717 32.554 31.823 0.023 0.000 0.986 204 V HN 0.345 nan 8.190 nan 0.000 0.467 205 P HA 0.150 nan 4.420 nan 0.000 0.267 205 P C 0.003 177.320 177.300 0.029 0.000 1.200 205 P CA -0.170 62.945 63.100 0.024 0.000 0.772 205 P CB 0.414 32.123 31.700 0.016 0.000 0.855 206 Q N 0.237 120.057 119.800 0.032 0.000 2.201 206 Q HA 0.125 4.465 4.340 0.000 0.000 0.217 206 Q C 0.172 176.186 176.000 0.023 0.000 0.860 206 Q CA 0.295 56.119 55.803 0.034 0.000 0.984 206 Q CB 0.157 28.921 28.738 0.043 0.000 1.095 206 Q HN 0.626 nan 8.270 nan 0.000 0.477 207 T N -5.042 109.522 114.554 0.017 0.000 2.907 207 T HA 0.665 5.015 4.350 0.000 0.000 0.292 207 T C 1.003 175.707 174.700 0.007 0.000 1.043 207 T CA -0.227 61.879 62.100 0.011 0.000 1.003 207 T CB 1.917 70.791 68.868 0.010 0.000 1.084 207 T HN -0.055 nan 8.240 nan 0.000 0.483 208 A N 1.717 124.539 122.820 0.003 0.000 1.883 208 A HA 0.235 4.555 4.320 0.000 0.000 0.217 208 A C 1.010 178.595 177.584 0.001 0.000 1.186 208 A CA 0.852 52.889 52.037 0.000 0.000 0.624 208 A CB -0.824 18.175 19.000 -0.002 0.000 0.822 208 A HN 0.782 nan 8.150 nan 0.000 0.444 209 L N -0.421 120.803 121.223 0.002 0.000 2.344 209 L HA 0.392 4.732 4.340 0.000 0.000 0.272 209 L C -2.523 174.350 176.870 0.005 0.000 1.035 209 L CA -2.281 52.560 54.840 0.002 0.000 0.807 209 L CB 0.884 42.944 42.059 0.002 0.000 1.237 209 L HN 0.009 nan 8.230 nan 0.000 0.442 210 P HA 0.133 nan 4.420 nan 0.000 0.276 210 P C -0.642 176.663 177.300 0.007 0.000 1.243 210 P CA -0.495 62.609 63.100 0.007 0.000 0.768 210 P CB 0.629 32.334 31.700 0.007 0.000 0.856 211 L N 5.689 126.917 121.223 0.009 0.000 2.462 211 L HA 0.083 4.424 4.340 0.000 0.000 0.272 211 L C -0.314 176.561 176.870 0.009 0.000 1.166 211 L CA -0.037 54.808 54.840 0.009 0.000 0.880 211 L CB 0.289 42.354 42.059 0.011 0.000 1.142 211 L HN 0.101 nan 8.230 nan 0.000 0.473 212 V N 6.659 126.578 119.914 0.008 0.000 2.585 212 V HA 0.395 4.515 4.120 0.000 0.000 0.296 212 V C 1.333 177.432 176.094 0.008 0.000 1.035 212 V CA 1.077 63.382 62.300 0.008 0.000 1.084 212 V CB 0.166 31.992 31.823 0.006 0.000 0.953 212 V HN 1.117 nan 8.190 nan 0.000 0.483 213 G N 3.652 112.457 108.800 0.009 0.000 2.232 213 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 213 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 213 G C 0.473 175.380 174.900 0.011 0.000 0.996 213 G CA 0.530 45.636 45.100 0.010 0.000 0.626 213 G HN 1.591 nan 8.290 nan 0.000 0.509 214 V N -2.829 117.092 119.914 0.012 0.000 3.432 214 V HA 0.665 4.785 4.120 0.000 0.000 0.298 214 V C 1.227 177.330 176.094 0.015 0.000 1.464 214 V CA 1.265 63.574 62.300 0.014 0.000 1.046 214 V CB 0.763 32.595 31.823 0.016 0.000 0.887 214 V HN 0.319 nan 8.190 nan 0.000 0.441 215 S N 0.750 116.458 115.700 0.013 0.000 2.701 215 S HA 0.477 4.947 4.470 0.000 0.000 0.242 215 S C 0.211 174.819 174.600 0.014 0.000 1.025 215 S CA -0.418 57.790 58.200 0.013 0.000 1.016 215 S CB 0.252 63.459 63.200 0.011 0.000 0.977 215 S HN 0.460 nan 8.310 nan 0.000 0.546 216 R N 0.901 121.409 120.500 0.014 0.000 2.574 216 R HA 0.585 4.925 4.340 0.000 0.000 0.288 216 R C 0.729 177.038 176.300 0.014 0.000 1.004 216 R CA 0.142 56.250 56.100 0.013 0.000 0.895 216 R CB 1.022 31.329 30.300 0.011 0.000 1.191 216 R HN 0.294 nan 8.270 nan 0.000 0.444 217 G N 3.012 111.822 108.800 0.016 0.000 2.583 217 G HA2 -0.406 3.554 3.960 0.000 0.000 0.292 217 G HA3 -0.406 3.554 3.960 0.000 0.000 0.292 217 G C 0.435 175.346 174.900 0.017 0.000 1.203 217 G CA 0.492 45.601 45.100 0.016 0.000 0.987 217 G HN 0.599 nan 8.290 nan 0.000 0.554 218 K N 1.299 121.708 120.400 0.015 0.000 2.555 218 K HA 0.079 4.399 4.320 0.000 0.000 0.193 218 K C 2.120 178.729 176.600 0.015 0.000 1.032 218 K CA 1.042 57.339 56.287 0.015 0.000 1.004 218 K CB 0.016 32.524 32.500 0.013 0.000 0.804 218 K HN 0.640 nan 8.250 nan 0.000 0.496 219 E N 0.928 121.137 120.200 0.015 0.000 2.204 219 E HA -0.102 4.248 4.350 0.000 0.000 0.194 219 E C 0.193 176.804 176.600 0.018 0.000 0.989 219 E CA 0.712 57.121 56.400 0.015 0.000 0.824 219 E CB 0.124 29.832 29.700 0.014 0.000 0.756 219 E HN 0.236 nan 8.360 nan 0.000 0.477 220 R N 1.035 121.547 120.500 0.020 0.000 2.457 220 R HA 0.349 4.690 4.340 0.000 0.000 0.284 220 R C -0.071 176.245 176.300 0.027 0.000 1.024 220 R CA -0.575 55.539 56.100 0.023 0.000 1.025 220 R CB 0.999 31.314 30.300 0.024 0.000 1.063 220 R HN -0.070 nan 8.270 nan 0.000 0.493 221 R N 2.515 123.033 120.500 0.030 0.000 2.543 221 R HA 0.128 4.468 4.340 0.000 0.000 0.277 221 R C -1.825 174.500 176.300 0.042 0.000 1.074 221 R CA -1.219 54.903 56.100 0.035 0.000 1.076 221 R CB 0.107 30.430 30.300 0.038 0.000 0.993 221 R HN 0.452 nan 8.270 nan 0.000 0.459 222 P HA -0.032 nan 4.420 nan 0.000 0.274 222 P C 0.267 177.618 177.300 0.084 0.000 1.231 222 P CA -0.316 62.823 63.100 0.064 0.000 0.790 222 P CB 0.736 32.474 31.700 0.064 0.000 0.951 223 L N 2.763 124.055 121.223 0.116 0.000 2.265 223 L HA -0.173 4.167 4.340 0.000 0.000 0.215 223 L C 2.439 179.471 176.870 0.270 0.000 1.117 223 L CA 2.172 57.106 54.840 0.156 0.000 0.782 223 L CB -1.311 40.854 42.059 0.177 0.000 0.914 223 L HN 0.494 nan 8.230 nan 0.000 0.441 224 S N -1.422 114.425 115.700 0.246 0.000 2.407 224 S HA -0.271 4.199 4.470 0.000 0.000 0.235 224 S C 1.693 176.266 174.600 -0.045 0.000 1.036 224 S CA 1.508 59.798 58.200 0.151 0.000 1.013 224 S CB -0.844 62.431 63.200 0.126 0.000 0.820 224 S HN 0.519 nan 8.310 nan 0.000 0.476 225 D N 2.356 122.769 120.400 0.021 0.000 2.144 225 D HA 0.053 4.693 4.640 0.000 0.000 0.199 225 D C 2.232 178.550 176.300 0.030 0.000 0.984 225 D CA 1.432 55.444 54.000 0.021 0.000 0.834 225 D CB -0.671 40.165 40.800 0.060 0.000 0.955 225 D HN 0.600 nan 8.370 nan 0.000 0.465 226 A N -0.216 122.625 122.820 0.035 0.000 1.929 226 A HA -0.149 4.171 4.320 0.000 0.000 0.216 226 A C 1.930 179.523 177.584 0.014 0.000 1.176 226 A CA 0.840 52.868 52.037 -0.015 0.000 0.628 226 A CB -0.880 18.073 19.000 -0.078 0.000 0.816 226 A HN 0.223 nan 8.150 nan 0.000 0.444 227 Y N 0.052 120.303 120.300 -0.082 0.000 2.181 227 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 227 Y C 2.897 178.718 175.900 -0.133 0.000 1.146 227 Y CA 1.018 59.103 58.100 -0.025 0.000 1.164 227 Y CB -0.508 37.951 38.460 -0.002 0.000 0.982 227 Y HN 0.323 nan 8.280 nan 0.000 0.515 228 A N -0.526 122.148 122.820 -0.242 0.000 1.898 228 A HA -0.179 4.141 4.320 0.000 0.000 0.216 228 A C 2.285 179.995 177.584 0.210 0.000 1.181 228 A CA 2.179 54.167 52.037 -0.081 0.000 0.620 228 A CB -1.241 17.691 19.000 -0.113 0.000 0.819 228 A HN 0.400 nan 8.150 nan 0.000 0.442 229 T N -0.520 114.084 114.554 0.084 0.000 2.684 229 T HA -0.150 4.200 4.350 0.000 0.000 0.267 229 T C 1.622 176.304 174.700 -0.030 0.000 1.036 229 T CA 1.618 63.638 62.100 -0.133 0.000 1.148 229 T CB -0.404 68.372 68.868 -0.154 0.000 0.863 229 T HN 0.441 nan 8.240 nan 0.000 0.436 230 F N 2.433 122.302 119.950 -0.135 0.000 2.126 230 F HA -0.028 4.500 4.527 0.000 0.000 0.299 230 F C 2.441 178.210 175.800 -0.051 0.000 1.096 230 F CA 0.661 58.581 58.000 -0.133 0.000 1.255 230 F CB -1.126 37.807 39.000 -0.112 0.000 0.997 230 F HN 0.162 nan 8.300 nan 0.000 0.479 231 A N 0.208 123.039 122.820 0.018 0.000 1.933 231 A HA -0.163 4.158 4.320 0.000 0.000 0.218 231 A C 2.169 179.751 177.584 -0.004 0.000 1.175 231 A CA 1.655 53.675 52.037 -0.028 0.000 0.628 231 A CB -1.238 17.858 19.000 0.160 0.000 0.814 231 A HN 0.466 nan 8.150 nan 0.000 0.444 232 L N -0.994 120.247 121.223 0.030 0.000 2.056 232 L HA -0.123 4.217 4.340 0.000 0.000 0.207 232 L C 2.300 179.125 176.870 -0.075 0.000 1.078 232 L CA 1.958 56.788 54.840 -0.017 0.000 0.749 232 L CB -0.472 41.461 42.059 -0.210 0.000 0.901 232 L HN 0.283 nan 8.230 nan 0.000 0.433 233 M N -1.336 118.222 119.600 -0.071 0.000 2.175 233 M HA -0.161 4.319 4.480 0.000 0.000 0.264 233 M C 2.211 178.485 176.300 -0.044 0.000 1.063 233 M CA 1.460 56.738 55.300 -0.038 0.000 1.119 233 M CB -1.000 31.593 32.600 -0.012 0.000 1.377 233 M HN 0.311 nan 8.290 nan 0.000 0.415 234 M N -0.579 118.967 119.600 -0.091 0.000 2.080 234 M HA -0.154 4.326 4.480 0.000 0.000 0.260 234 M C 2.468 178.679 176.300 -0.148 0.000 1.068 234 M CA 1.655 56.873 55.300 -0.136 0.000 1.109 234 M CB -1.616 30.828 32.600 -0.259 0.000 1.342 234 M HN 0.331 nan 8.290 nan 0.000 0.405 235 S N 0.470 116.056 115.700 -0.189 0.000 2.356 235 S HA -0.086 4.385 4.470 0.000 0.000 0.223 235 S C 1.960 176.412 174.600 -0.247 0.000 1.032 235 S CA 1.020 59.035 58.200 -0.307 0.000 1.005 235 S CB -0.195 62.749 63.200 -0.427 0.000 0.867 235 S HN 0.407 nan 8.310 nan 0.000 0.449 236 I N 1.132 121.606 120.570 -0.159 0.000 2.226 236 I HA -0.157 4.014 4.170 0.000 0.000 0.245 236 I C 2.619 178.661 176.117 -0.126 0.000 1.100 236 I CA 1.240 62.462 61.300 -0.130 0.000 1.374 236 I CB -0.486 37.468 38.000 -0.076 0.000 1.057 236 I HN 0.299 nan 8.210 nan 0.000 0.413 237 S N 0.256 115.902 115.700 -0.089 0.000 2.359 237 S HA -0.266 4.205 4.470 0.000 0.000 0.224 237 S C 1.698 176.228 174.600 -0.115 0.000 1.035 237 S CA 1.942 60.097 58.200 -0.075 0.000 1.018 237 S CB -0.373 62.813 63.200 -0.025 0.000 0.876 237 S HN 0.484 nan 8.310 nan 0.000 0.448 238 D N 0.882 121.207 120.400 -0.125 0.000 2.149 238 D HA -0.002 4.639 4.640 0.000 0.000 0.201 238 D C 1.969 178.173 176.300 -0.160 0.000 0.972 238 D CA 0.986 54.911 54.000 -0.125 0.000 0.835 238 D CB -0.229 40.499 40.800 -0.119 0.000 0.966 238 D HN 0.224 nan 8.370 nan 0.000 0.476 239 S N -0.502 115.082 115.700 -0.193 0.000 2.400 239 S HA -0.067 4.404 4.470 0.000 0.000 0.232 239 S C 1.721 176.204 174.600 -0.195 0.000 1.025 239 S CA 0.634 58.710 58.200 -0.206 0.000 0.993 239 S CB -0.082 62.997 63.200 -0.202 0.000 0.808 239 S HN 0.373 nan 8.310 nan 0.000 0.478 240 L N 0.312 121.406 121.223 -0.215 0.000 2.640 240 L HA 0.262 4.602 4.340 0.000 0.000 0.230 240 L C 1.345 178.074 176.870 -0.234 0.000 1.123 240 L CA 0.238 54.933 54.840 -0.242 0.000 0.900 240 L CB -0.669 41.200 42.059 -0.317 0.000 1.146 240 L HN 0.451 nan 8.230 nan 0.000 0.484 241 G N 1.401 110.087 108.800 -0.189 0.000 2.295 241 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 241 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 241 G C 0.123 174.911 174.900 -0.188 0.000 1.055 241 G CA 0.797 45.802 45.100 -0.159 0.000 0.922 241 G HN 0.360 nan 8.290 nan 0.000 0.503 242 T N -1.154 113.284 114.554 -0.193 0.000 2.654 242 T HA 0.686 5.036 4.350 0.000 0.000 0.289 242 T C -0.157 174.495 174.700 -0.080 0.000 1.062 242 T CA 0.264 62.238 62.100 -0.210 0.000 1.041 242 T CB 1.215 69.795 68.868 -0.480 0.000 1.417 242 T HN 1.057 nan 8.240 nan 0.000 0.510 243 N N -1.278 117.417 118.700 -0.008 0.000 2.629 243 N HA 0.358 5.098 4.740 0.000 0.000 0.279 243 N C 1.053 176.653 175.510 0.151 0.000 1.344 243 N CA -0.536 52.554 53.050 0.066 0.000 0.789 243 N CB 0.332 38.857 38.487 0.064 0.000 1.508 243 N HN 0.544 nan 8.380 nan 0.000 0.516 244 C N -1.048 118.359 119.300 0.180 0.000 2.403 244 C HA -0.148 4.313 4.460 0.000 0.000 0.279 244 C C 2.489 177.663 174.990 0.307 0.000 1.269 244 C CA 1.481 60.666 59.018 0.279 0.000 1.774 244 C CB -1.805 26.118 27.740 0.306 0.000 1.993 244 C HN 0.941 nan 8.230 nan 0.000 0.496 245 T N -1.749 112.936 114.554 0.219 0.000 3.113 245 T HA -0.092 4.258 4.350 0.000 0.000 0.263 245 T C 1.370 176.176 174.700 0.176 0.000 1.143 245 T CA 0.612 62.812 62.100 0.166 0.000 1.090 245 T CB -0.634 68.300 68.868 0.110 0.000 0.922 245 T HN 0.433 nan 8.240 nan 0.000 0.521 246 F N 0.984 120.961 119.950 0.045 0.000 2.216 246 F HA 0.059 4.586 4.527 0.000 0.000 0.300 246 F C 2.070 177.866 175.800 -0.007 0.000 1.085 246 F CA 0.191 58.202 58.000 0.019 0.000 1.326 246 F CB -0.344 38.663 39.000 0.012 0.000 1.027 246 F HN 0.319 nan 8.300 nan 0.000 0.497 247 C N -1.731 117.576 119.300 0.012 0.000 2.800 247 C HA 0.248 4.708 4.460 0.000 0.000 0.379 247 C C 0.242 175.056 174.990 -0.293 0.000 1.304 247 C CA -0.312 58.580 59.018 -0.211 0.000 1.960 247 C CB -0.572 27.025 27.740 -0.240 0.000 2.599 247 C HN 0.188 nan 8.230 nan 0.000 0.578 248 H N 0.898 119.951 119.070 -0.029 0.000 2.690 248 H HA 0.263 4.820 4.556 0.001 0.000 0.368 248 H C -0.992 174.275 175.328 -0.102 0.000 1.150 248 H CA -0.302 55.705 56.048 -0.069 0.000 1.174 248 H CB 1.031 30.842 29.762 0.081 0.000 1.684 248 H HN 0.060 nan 8.280 nan 0.000 0.538 249 N N 1.335 120.018 118.700 -0.028 0.000 2.415 249 N HA 0.080 4.821 4.740 0.000 0.000 0.246 249 N C 0.769 176.084 175.510 -0.326 0.000 1.078 249 N CA -0.080 52.896 53.050 -0.124 0.000 0.942 249 N CB 1.007 39.433 38.487 -0.102 0.000 1.140 249 N HN 0.721 nan 8.380 nan 0.000 0.501 250 A N 3.687 126.228 122.820 -0.464 0.000 2.131 250 A HA -0.200 4.121 4.320 0.000 0.000 0.220 250 A C 1.898 179.052 177.584 -0.716 0.000 1.158 250 A CA 1.224 52.670 52.037 -0.985 0.000 0.665 250 A CB -0.541 18.087 19.000 -0.621 0.000 0.795 250 A HN 0.879 nan 8.150 nan 0.000 0.460 251 Q N -0.755 118.813 119.800 -0.386 0.000 2.156 251 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 251 Q C 0.383 176.226 176.000 -0.262 0.000 0.995 251 Q CA 1.777 57.427 55.803 -0.254 0.000 0.877 251 Q CB -0.076 28.566 28.738 -0.160 0.000 0.920 251 Q HN 0.504 nan 8.270 nan 0.000 0.416 252 T N -0.981 113.391 114.554 -0.302 0.000 3.262 252 T HA 0.278 4.628 4.350 0.000 0.000 0.336 252 T C -0.218 174.361 174.700 -0.202 0.000 0.911 252 T CA -0.579 61.394 62.100 -0.212 0.000 1.154 252 T CB -0.227 68.576 68.868 -0.108 0.000 1.007 252 T HN 0.169 nan 8.240 nan 0.000 0.488 253 F N 2.257 122.113 119.950 -0.156 0.000 2.202 253 F HA -0.006 4.521 4.527 0.000 0.000 0.301 253 F C 2.551 178.281 175.800 -0.118 0.000 1.082 253 F CA 1.311 59.172 58.000 -0.231 0.000 1.313 253 F CB 0.141 38.900 39.000 -0.402 0.000 1.024 253 F HN 0.655 nan 8.300 nan 0.000 0.495 254 E N -0.197 120.053 120.200 0.083 0.000 2.502 254 E HA 0.002 4.352 4.350 0.000 0.000 0.194 254 E C 0.118 176.735 176.600 0.027 0.000 1.062 254 E CA 0.321 56.758 56.400 0.062 0.000 0.867 254 E CB -0.352 29.392 29.700 0.074 0.000 0.888 254 E HN 0.189 nan 8.360 nan 0.000 0.510 255 S N 0.854 116.525 115.700 -0.049 0.000 2.525 255 S HA 0.402 4.872 4.470 0.000 0.000 0.290 255 S C -0.665 173.830 174.600 -0.176 0.000 1.152 255 S CA -0.896 57.289 58.200 -0.024 0.000 1.072 255 S CB 0.676 63.865 63.200 -0.018 0.000 1.027 255 S HN 0.239 nan 8.310 nan 0.000 0.500 256 W N 1.476 122.772 121.300 -0.007 0.000 2.090 256 W HA 0.613 5.273 4.660 0.001 0.000 0.609 256 W C 1.415 177.915 176.519 -0.031 0.000 1.671 256 W CA 0.759 58.087 57.345 -0.028 0.000 1.756 256 W CB -0.779 28.646 29.460 -0.058 0.000 2.998 256 W HN 0.991 nan 8.180 nan 0.000 0.761 257 G N 0.608 109.560 108.800 0.252 0.000 2.583 257 G HA2 -0.391 3.570 3.960 0.000 0.000 0.292 257 G HA3 -0.391 3.570 3.960 0.000 0.000 0.292 257 G C 0.833 175.767 174.900 0.058 0.000 1.203 257 G CA 0.808 45.975 45.100 0.111 0.000 0.987 257 G HN 0.468 nan 8.290 nan 0.000 0.554 258 K N 0.753 121.165 120.400 0.019 0.000 2.442 258 K HA 0.033 4.353 4.320 0.000 0.000 0.198 258 K C 1.880 178.466 176.600 -0.024 0.000 1.042 258 K CA 1.119 57.402 56.287 -0.006 0.000 0.958 258 K CB -0.054 32.430 32.500 -0.026 0.000 0.766 258 K HN 0.217 nan 8.250 nan 0.000 0.474 259 K N 0.203 120.583 120.400 -0.034 0.000 2.404 259 K HA 0.157 4.478 4.320 0.000 0.000 0.194 259 K C 0.232 176.761 176.600 -0.117 0.000 1.023 259 K CA 0.243 56.487 56.287 -0.072 0.000 1.094 259 K CB 0.911 33.363 32.500 -0.081 0.000 0.841 259 K HN -0.118 nan 8.250 nan 0.000 0.523 260 S N 0.591 116.216 115.700 -0.125 0.000 2.568 260 S HA 0.338 4.808 4.470 0.000 0.000 0.293 260 S C -0.166 174.367 174.600 -0.113 0.000 1.089 260 S CA -0.801 57.270 58.200 -0.216 0.000 0.945 260 S CB 2.223 65.157 63.200 -0.443 0.000 1.077 260 S HN 0.313 nan 8.310 nan 0.000 0.485 261 T N -0.333 114.130 114.554 -0.151 0.000 2.902 261 T HA 0.415 4.765 4.350 0.000 0.000 0.280 261 T C -2.165 172.495 174.700 -0.066 0.000 0.992 261 T CA -1.809 60.219 62.100 -0.121 0.000 1.015 261 T CB 0.535 69.274 68.868 -0.214 0.000 1.044 261 T HN 0.182 nan 8.240 nan 0.000 0.520 262 P HA -0.090 nan 4.420 nan 0.000 0.217 262 P C 1.452 178.761 177.300 0.015 0.000 1.148 262 P CA 0.986 64.094 63.100 0.014 0.000 0.828 262 P CB 0.017 31.714 31.700 -0.005 0.000 0.783 263 Q N -1.025 118.706 119.800 -0.116 0.000 2.167 263 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 263 Q C 2.279 178.277 176.000 -0.003 0.000 0.970 263 Q CA 1.185 56.912 55.803 -0.126 0.000 0.855 263 Q CB -0.706 27.726 28.738 -0.510 0.000 0.911 263 Q HN 0.203 nan 8.270 nan 0.000 0.438 264 R N -0.172 120.302 120.500 -0.044 0.000 2.081 264 R HA -0.100 4.240 4.340 0.000 0.000 0.235 264 R C 1.926 178.425 176.300 0.332 0.000 1.131 264 R CA 1.271 57.375 56.100 0.007 0.000 0.960 264 R CB -0.218 29.890 30.300 -0.321 0.000 0.856 264 R HN 0.297 nan 8.270 nan 0.000 0.436 265 A N 1.032 124.115 122.820 0.439 0.000 1.933 265 A HA -0.129 4.191 4.320 0.000 0.000 0.218 265 A C 2.118 180.030 177.584 0.547 0.000 1.175 265 A CA 1.279 53.597 52.037 0.469 0.000 0.628 265 A CB -0.443 18.753 19.000 0.326 0.000 0.814 265 A HN 0.339 nan 8.150 nan 0.000 0.444 266 I N -0.148 120.684 120.570 0.436 0.000 2.163 266 I HA -0.306 3.865 4.170 0.000 0.000 0.243 266 I C 2.987 179.459 176.117 0.592 0.000 1.085 266 I CA 1.104 62.685 61.300 0.469 0.000 1.347 266 I CB -0.400 37.722 38.000 0.205 0.000 1.044 266 I HN 0.355 nan 8.210 nan 0.000 0.408 267 A N 0.145 123.221 122.820 0.426 0.000 1.908 267 A HA -0.293 4.027 4.320 0.000 0.000 0.218 267 A C 2.129 179.908 177.584 0.324 0.000 1.181 267 A CA 1.788 54.033 52.037 0.346 0.000 0.627 267 A CB -1.337 17.787 19.000 0.206 0.000 0.818 267 A HN 0.683 nan 8.150 nan 0.000 0.445 268 W N -0.737 120.672 121.300 0.182 0.000 2.338 268 W HA -0.222 4.438 4.660 0.000 0.000 0.304 268 W C 1.916 178.430 176.519 -0.008 0.000 1.212 268 W CA 1.894 59.265 57.345 0.044 0.000 1.264 268 W CB -0.403 29.038 29.460 -0.033 0.000 1.142 268 W HN 0.462 nan 8.180 nan 0.000 0.512 269 W N 0.100 121.712 121.300 0.521 0.000 2.374 269 W HA -0.028 4.632 4.660 0.001 0.000 0.288 269 W C 2.589 179.091 176.519 -0.029 0.000 1.218 269 W CA 1.324 58.894 57.345 0.375 0.000 1.245 269 W CB -0.938 28.848 29.460 0.543 0.000 1.126 269 W HN -0.001 nan 8.180 nan 0.000 0.545 270 G N 0.516 109.344 108.800 0.047 0.000 2.402 270 G HA2 -0.240 3.721 3.960 0.000 0.000 0.216 270 G HA3 -0.240 3.721 3.960 0.000 0.000 0.216 270 G C 1.370 176.023 174.900 -0.413 0.000 1.162 270 G CA 1.125 45.825 45.100 -0.666 0.000 0.777 270 G HN 0.214 nan 8.290 nan 0.000 0.539 271 I N 0.136 120.535 120.570 -0.286 0.000 2.163 271 I HA -0.166 4.004 4.170 0.000 0.000 0.243 271 I C 3.005 178.893 176.117 -0.381 0.000 1.085 271 I CA 0.950 62.065 61.300 -0.308 0.000 1.347 271 I CB -0.121 37.690 38.000 -0.315 0.000 1.044 271 I HN -0.010 nan 8.210 nan 0.000 0.408 272 R N 0.262 120.479 120.500 -0.471 0.000 2.081 272 R HA -0.150 4.190 4.340 0.000 0.000 0.235 272 R C 2.225 178.112 176.300 -0.688 0.000 1.131 272 R CA 1.491 57.338 56.100 -0.421 0.000 0.960 272 R CB -0.795 29.354 30.300 -0.251 0.000 0.856 272 R HN 0.380 nan 8.270 nan 0.000 0.436 273 M N -0.089 118.862 119.600 -1.082 0.000 2.080 273 M HA -0.172 4.308 4.480 0.000 0.000 0.260 273 M C 1.664 177.490 176.300 -0.790 0.000 1.068 273 M CA 1.758 56.089 55.300 -1.616 0.000 1.109 273 M CB -0.024 31.819 32.600 -1.262 0.000 1.342 273 M HN 0.014 nan 8.290 nan 0.000 0.405 274 V N 0.772 120.392 119.914 -0.490 0.000 2.343 274 V HA -0.270 3.850 4.120 0.000 0.000 0.247 274 V C 2.335 178.323 176.094 -0.176 0.000 1.051 274 V CA 1.974 64.118 62.300 -0.260 0.000 1.036 274 V CB -0.809 30.915 31.823 -0.165 0.000 0.654 274 V HN 0.516 nan 8.190 nan 0.000 0.451 275 R N -0.067 120.313 120.500 -0.200 0.000 2.096 275 R HA -0.203 4.138 4.340 0.000 0.000 0.235 275 R C 2.123 178.396 176.300 -0.046 0.000 1.127 275 R CA 1.901 57.930 56.100 -0.118 0.000 0.968 275 R CB -0.434 29.793 30.300 -0.122 0.000 0.861 275 R HN 0.579 nan 8.270 nan 0.000 0.440 276 D N 0.569 120.938 120.400 -0.052 0.000 2.097 276 D HA -0.096 4.544 4.640 0.000 0.000 0.197 276 D C 1.870 178.300 176.300 0.217 0.000 0.984 276 D CA 0.998 55.083 54.000 0.142 0.000 0.826 276 D CB 0.024 41.028 40.800 0.340 0.000 0.973 276 D HN 0.072 nan 8.370 nan 0.000 0.460 277 L N 0.196 121.468 121.223 0.082 0.000 1.990 277 L HA -0.217 4.123 4.340 0.000 0.000 0.213 277 L C 2.297 179.273 176.870 0.178 0.000 1.072 277 L CA 1.323 56.242 54.840 0.132 0.000 0.755 277 L CB -0.763 41.268 42.059 -0.048 0.000 0.889 277 L HN 0.135 nan 8.230 nan 0.000 0.432 278 N N -0.122 118.630 118.700 0.087 0.000 2.080 278 N HA -0.135 4.605 4.740 0.000 0.000 0.189 278 N C 1.916 177.469 175.510 0.071 0.000 1.036 278 N CA 1.484 54.584 53.050 0.083 0.000 0.846 278 N CB -0.268 38.256 38.487 0.061 0.000 1.015 278 N HN 0.322 nan 8.380 nan 0.000 0.423 279 M N 0.296 119.927 119.600 0.052 0.000 2.175 279 M HA -0.047 4.434 4.480 0.000 0.000 0.264 279 M C 0.839 177.149 176.300 0.017 0.000 1.063 279 M CA 1.170 56.487 55.300 0.027 0.000 1.119 279 M CB -0.030 32.581 32.600 0.020 0.000 1.377 279 M HN 0.102 nan 8.290 nan 0.000 0.415 280 N N -1.729 116.991 118.700 0.033 0.000 2.348 280 N HA 0.073 4.813 4.740 0.000 0.000 0.183 280 N C 0.840 176.141 175.510 -0.348 0.000 1.094 280 N CA 0.803 53.767 53.050 -0.142 0.000 0.885 280 N CB 0.504 38.895 38.487 -0.160 0.000 1.065 280 N HN 0.364 nan 8.380 nan 0.000 0.472 281 Y N 0.101 120.432 120.300 0.051 0.000 2.673 281 Y HA 0.332 4.882 4.550 0.000 0.000 0.278 281 Y C 2.058 177.984 175.900 0.043 0.000 1.127 281 Y CA -0.043 58.088 58.100 0.052 0.000 1.261 281 Y CB 0.126 38.621 38.460 0.059 0.000 1.412 281 Y HN -0.190 nan 8.280 nan 0.000 0.496 282 L N -0.670 120.670 121.223 0.195 0.000 2.130 282 L HA 0.055 4.395 4.340 0.000 0.000 0.200 282 L C 2.612 179.525 176.870 0.072 0.000 1.075 282 L CA 1.004 55.913 54.840 0.114 0.000 0.768 282 L CB -0.763 41.346 42.059 0.084 0.000 0.933 282 L HN 0.181 nan 8.230 nan 0.000 0.451 283 A N 0.804 123.662 122.820 0.063 0.000 1.917 283 A HA -0.142 4.178 4.320 0.000 0.000 0.219 283 A C -0.135 177.469 177.584 0.032 0.000 1.182 283 A CA 1.834 53.897 52.037 0.043 0.000 0.633 283 A CB -1.902 17.120 19.000 0.035 0.000 0.819 283 A HN 0.281 nan 8.150 nan 0.000 0.448 284 P HA -0.078 nan 4.420 nan 0.000 0.225 284 P C 1.038 178.356 177.300 0.030 0.000 1.148 284 P CA 0.619 63.729 63.100 0.017 0.000 0.779 284 P CB -0.132 31.567 31.700 -0.002 0.000 0.780 285 L N -0.212 121.038 121.223 0.046 0.000 2.456 285 L HA -0.133 4.207 4.340 0.000 0.000 0.224 285 L C 2.093 178.984 176.870 0.035 0.000 1.148 285 L CA 0.746 55.618 54.840 0.054 0.000 0.825 285 L CB -0.985 41.119 42.059 0.076 0.000 0.937 285 L HN 0.151 nan 8.230 nan 0.000 0.450 286 N N 1.392 120.106 118.700 0.024 0.000 2.205 286 N HA -0.229 4.512 4.740 0.000 0.000 0.186 286 N C 1.659 177.169 175.510 0.001 0.000 1.015 286 N CA 1.685 54.742 53.050 0.011 0.000 0.862 286 N CB -0.440 38.056 38.487 0.015 0.000 0.986 286 N HN 0.260 nan 8.380 nan 0.000 0.429 287 A N -0.437 122.388 122.820 0.009 0.000 2.067 287 A HA 0.061 4.381 4.320 0.000 0.000 0.219 287 A C 2.089 179.679 177.584 0.010 0.000 1.158 287 A CA 1.353 53.395 52.037 0.008 0.000 0.661 287 A CB -0.352 18.657 19.000 0.014 0.000 0.801 287 A HN 0.406 nan 8.150 nan 0.000 0.452 288 S N -1.246 114.465 115.700 0.019 0.000 2.512 288 S HA 0.365 4.836 4.470 0.000 0.000 0.216 288 S C 0.414 175.009 174.600 -0.007 0.000 1.006 288 S CA -0.360 57.863 58.200 0.039 0.000 0.915 288 S CB 0.021 63.272 63.200 0.086 0.000 0.824 288 S HN 0.402 nan 8.310 nan 0.000 0.497 289 L N 3.186 124.360 121.223 -0.082 0.000 2.379 289 L HA 0.427 4.767 4.340 0.000 0.000 0.269 289 L C -2.117 174.559 176.870 -0.324 0.000 1.084 289 L CA -2.276 52.403 54.840 -0.270 0.000 0.802 289 L CB 0.510 42.483 42.059 -0.143 0.000 1.175 289 L HN 0.008 nan 8.230 nan 0.000 0.448 290 P HA 0.066 nan 4.420 nan 0.000 0.274 290 P C 0.083 177.283 177.300 -0.168 0.000 1.237 290 P CA -0.341 62.574 63.100 -0.310 0.000 0.793 290 P CB 1.013 32.502 31.700 -0.352 0.000 0.977 291 A N 2.495 125.254 122.820 -0.102 0.000 1.958 291 A HA -0.231 4.089 4.320 0.000 0.000 0.221 291 A C 2.214 179.767 177.584 -0.051 0.000 1.178 291 A CA 2.595 54.595 52.037 -0.061 0.000 0.642 291 A CB -1.820 17.153 19.000 -0.044 0.000 0.816 291 A HN 0.697 nan 8.150 nan 0.000 0.453 292 S N -1.102 114.565 115.700 -0.055 0.000 2.469 292 S HA -0.099 4.372 4.470 0.000 0.000 0.238 292 S C 1.729 176.319 174.600 -0.017 0.000 0.998 292 S CA 0.982 59.162 58.200 -0.033 0.000 0.957 292 S CB -0.267 62.922 63.200 -0.019 0.000 0.764 292 S HN 0.512 nan 8.310 nan 0.000 0.514 293 R N 0.561 121.046 120.500 -0.025 0.000 2.276 293 R HA 0.405 4.745 4.340 0.000 0.000 0.196 293 R C 0.411 176.763 176.300 0.086 0.000 0.961 293 R CA 0.039 56.156 56.100 0.028 0.000 1.024 293 R CB -0.484 29.810 30.300 -0.010 0.000 0.940 293 R HN 0.466 nan 8.270 nan 0.000 0.480 294 L N -0.328 120.922 121.223 0.045 0.000 2.379 294 L HA 0.385 4.725 4.340 0.000 0.000 0.269 294 L C 1.226 178.141 176.870 0.075 0.000 1.084 294 L CA -0.666 54.222 54.840 0.080 0.000 0.802 294 L CB 1.058 43.133 42.059 0.027 0.000 1.175 294 L HN 0.018 nan 8.230 nan 0.000 0.448 295 G N 0.426 109.315 108.800 0.147 0.000 2.588 295 G HA2 0.190 4.150 3.960 0.000 0.000 0.278 295 G HA3 0.190 4.150 3.960 0.000 0.000 0.278 295 G C 0.661 175.554 174.900 -0.012 0.000 1.307 295 G CA -0.476 44.641 45.100 0.028 0.000 1.016 295 G HN 0.696 nan 8.290 nan 0.000 0.503 296 R N -0.927 119.545 120.500 -0.047 0.000 2.189 296 R HA -0.044 4.296 4.340 0.000 0.000 0.223 296 R C 1.937 178.227 176.300 -0.017 0.000 1.092 296 R CA 0.925 57.000 56.100 -0.043 0.000 0.989 296 R CB 0.045 30.309 30.300 -0.059 0.000 0.876 296 R HN 0.537 nan 8.270 nan 0.000 0.457 297 Q N -0.569 119.235 119.800 0.007 0.000 2.222 297 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 297 Q C 0.501 176.511 176.000 0.018 0.000 0.877 297 Q CA 0.279 56.088 55.803 0.010 0.000 0.958 297 Q CB 1.233 29.982 28.738 0.018 0.000 1.075 297 Q HN 0.465 nan 8.270 nan 0.000 0.483 298 G N 1.940 110.752 108.800 0.020 0.000 2.148 298 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 298 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 298 G C -0.018 174.903 174.900 0.036 0.000 0.981 298 G CA 0.395 45.506 45.100 0.019 0.000 0.670 298 G HN 0.459 nan 8.290 nan 0.000 0.528 299 E N 0.660 120.899 120.200 0.064 0.000 2.331 299 E HA 0.649 4.999 4.350 0.000 0.000 0.272 299 E C 0.448 177.098 176.600 0.083 0.000 1.036 299 E CA -0.032 56.412 56.400 0.074 0.000 0.864 299 E CB 1.443 31.201 29.700 0.096 0.000 1.035 299 E HN 0.987 nan 8.360 nan 0.000 0.408 300 A N 4.058 126.905 122.820 0.045 0.000 2.386 300 A HA 0.414 4.734 4.320 0.000 0.000 0.248 300 A C -2.169 175.376 177.584 -0.065 0.000 1.082 300 A CA -1.343 50.706 52.037 0.019 0.000 0.789 300 A CB -0.354 18.656 19.000 0.017 0.000 1.025 300 A HN 0.539 nan 8.150 nan 0.000 0.490 301 P HA 0.174 nan 4.420 nan 0.000 0.266 301 P C -0.530 176.613 177.300 -0.261 0.000 1.195 301 P CA 0.362 63.191 63.100 -0.452 0.000 0.768 301 P CB 0.436 31.885 31.700 -0.418 0.000 0.838 302 Q N 0.619 120.233 119.800 -0.310 0.000 2.552 302 Q HA 0.770 5.111 4.340 0.000 0.000 0.289 302 Q C -0.817 175.077 176.000 -0.177 0.000 1.097 302 Q CA -1.221 54.511 55.803 -0.117 0.000 0.812 302 Q CB 2.122 30.943 28.738 0.139 0.000 1.460 302 Q HN 0.438 nan 8.270 nan 0.000 0.452 303 A N 1.010 123.818 122.820 -0.020 0.000 2.312 303 A HA 0.612 4.932 4.320 0.000 0.000 0.328 303 A C -1.055 176.595 177.584 0.111 0.000 1.158 303 A CA -0.365 51.659 52.037 -0.021 0.000 0.821 303 A CB 0.612 19.598 19.000 -0.023 0.000 1.170 303 A HN 0.744 nan 8.150 nan 0.000 0.490 304 D N -0.548 119.889 120.400 0.061 0.000 2.727 304 D HA 0.290 4.930 4.640 0.000 0.000 0.264 304 D C 0.880 177.215 176.300 0.058 0.000 1.101 304 D CA -0.117 53.971 54.000 0.147 0.000 1.122 304 D CB 0.157 41.092 40.800 0.225 0.000 1.390 304 D HN 0.260 nan 8.370 nan 0.000 0.606 305 C N -0.759 118.565 119.300 0.041 0.000 2.425 305 C HA 0.004 4.464 4.460 0.000 0.000 0.277 305 C C 2.507 177.522 174.990 0.041 0.000 1.280 305 C CA 0.901 59.933 59.018 0.023 0.000 1.744 305 C CB -1.153 26.543 27.740 -0.075 0.000 1.989 305 C HN 0.626 nan 8.230 nan 0.000 0.491 306 R N 0.970 121.447 120.500 -0.039 0.000 2.115 306 R HA -0.124 4.216 4.340 0.000 0.000 0.230 306 R C 2.022 178.253 176.300 -0.114 0.000 1.111 306 R CA 1.688 57.707 56.100 -0.135 0.000 0.976 306 R CB -0.461 29.690 30.300 -0.249 0.000 0.870 306 R HN 0.521 nan 8.270 nan 0.000 0.445 307 T N -0.014 114.527 114.554 -0.022 0.000 2.649 307 T HA -0.274 4.076 4.350 0.000 0.000 0.268 307 T C 1.879 176.547 174.700 -0.053 0.000 1.036 307 T CA 1.805 63.901 62.100 -0.007 0.000 1.157 307 T CB -0.378 68.464 68.868 -0.043 0.000 0.861 307 T HN 0.435 nan 8.240 nan 0.000 0.445 308 C N -0.218 119.043 119.300 -0.065 0.000 2.519 308 C HA 0.120 4.580 4.460 0.000 0.000 0.281 308 C C 2.619 177.493 174.990 -0.193 0.000 1.331 308 C CA -0.257 58.677 59.018 -0.141 0.000 1.725 308 C CB -1.004 26.640 27.740 -0.160 0.000 2.079 308 C HN 0.613 nan 8.230 nan 0.000 0.496 309 H N 0.705 119.699 119.070 -0.128 0.000 2.395 309 H HA -0.039 4.518 4.556 0.000 0.000 0.299 309 H C 0.690 175.889 175.328 -0.214 0.000 1.070 309 H CA 0.981 56.937 56.048 -0.154 0.000 1.356 309 H CB -0.255 29.426 29.762 -0.135 0.000 1.401 309 H HN 0.588 nan 8.280 nan 0.000 0.524 310 Q N -0.749 118.945 119.800 -0.177 0.000 2.435 310 Q HA -0.217 4.123 4.340 0.000 0.000 0.312 310 Q C 0.750 176.610 176.000 -0.234 0.000 1.333 310 Q CA 0.336 55.941 55.803 -0.330 0.000 0.883 310 Q CB -1.946 26.679 28.738 -0.189 0.000 1.170 310 Q HN 0.824 nan 8.270 nan 0.000 0.443 311 G N -2.212 106.464 108.800 -0.207 0.000 2.136 311 G HA2 -0.246 3.715 3.960 0.000 0.000 0.242 311 G HA3 -0.246 3.715 3.960 0.000 0.000 0.242 311 G C 0.030 174.829 174.900 -0.170 0.000 0.989 311 G CA 0.000 44.999 45.100 -0.168 0.000 0.682 311 G HN 0.485 nan 8.290 nan 0.000 0.522 312 V N 0.113 119.912 119.914 -0.192 0.000 2.789 312 V HA 0.615 4.735 4.120 0.000 0.000 0.311 312 V C 1.564 177.571 176.094 -0.145 0.000 1.073 312 V CA 0.117 62.227 62.300 -0.316 0.000 0.921 312 V CB 1.584 33.013 31.823 -0.658 0.000 1.009 312 V HN 0.623 nan 8.190 nan 0.000 0.426 313 T N -0.092 114.335 114.554 -0.212 0.000 2.881 313 T HA 0.009 4.359 4.350 0.000 0.000 0.270 313 T C 0.568 175.358 174.700 0.149 0.000 1.068 313 T CA 0.985 63.012 62.100 -0.121 0.000 1.131 313 T CB -0.046 68.626 68.868 -0.327 0.000 0.871 313 T HN 0.533 nan 8.240 nan 0.000 0.479 314 K N 1.940 122.351 120.400 0.019 0.000 2.345 314 K HA 0.449 4.770 4.320 0.000 0.000 0.255 314 K C -3.124 173.346 176.600 -0.216 0.000 0.934 314 K CA -2.674 53.603 56.287 -0.017 0.000 0.801 314 K CB 2.152 34.652 32.500 -0.000 0.000 1.137 314 K HN -0.013 nan 8.250 nan 0.000 0.424 315 P HA 0.001 nan 4.420 nan 0.000 0.265 315 P C -0.314 176.895 177.300 -0.150 0.000 1.193 315 P CA 0.090 62.986 63.100 -0.339 0.000 0.765 315 P CB 0.326 31.801 31.700 -0.374 0.000 0.823 316 L N 2.528 123.695 121.223 -0.093 0.000 3.843 316 L HA -0.255 4.085 4.340 0.000 0.000 0.411 316 L C 0.121 177.157 176.870 0.277 0.000 1.205 316 L CA 0.280 55.199 54.840 0.132 0.000 0.945 316 L CB -2.426 39.729 42.059 0.161 0.000 1.929 316 L HN 0.447 nan 8.230 nan 0.000 0.934 317 F N -1.399 118.572 119.950 0.036 0.000 3.084 317 F HA -0.208 4.320 4.527 0.000 0.000 0.286 317 F C 1.663 177.492 175.800 0.049 0.000 0.855 317 F CA 1.727 59.752 58.000 0.043 0.000 1.091 317 F CB -1.883 37.143 39.000 0.043 0.000 1.177 317 F HN 0.464 nan 8.300 nan 0.000 0.542 318 G N -1.360 107.513 108.800 0.122 0.000 2.157 318 G HA2 0.051 4.011 3.960 0.000 0.000 0.248 318 G HA3 0.051 4.011 3.960 0.000 0.000 0.248 318 G C 0.441 175.412 174.900 0.119 0.000 0.979 318 G CA 0.015 45.176 45.100 0.102 0.000 0.650 318 G HN 1.624 nan 8.290 nan 0.000 0.529 319 A N -0.341 122.580 122.820 0.169 0.000 2.520 319 A HA 0.647 4.967 4.320 0.000 0.000 0.235 319 A C 0.774 178.455 177.584 0.162 0.000 1.065 319 A CA 1.484 53.622 52.037 0.168 0.000 0.764 319 A CB 0.643 19.807 19.000 0.273 0.000 1.002 319 A HN 1.741 nan 8.150 nan 0.000 0.502 320 S N 0.164 115.912 115.700 0.079 0.000 2.549 320 S HA 0.681 5.151 4.470 0.000 0.000 0.280 320 S C -0.011 174.601 174.600 0.020 0.000 1.109 320 S CA -0.818 57.426 58.200 0.074 0.000 0.905 320 S CB 0.958 64.191 63.200 0.055 0.000 1.081 320 S HN 0.627 nan 8.310 nan 0.000 0.477 321 R N 2.679 123.232 120.500 0.088 0.000 2.590 321 R HA 0.207 4.548 4.340 0.000 0.000 0.410 321 R C 1.122 177.535 176.300 0.188 0.000 1.010 321 R CA -0.204 55.985 56.100 0.148 0.000 1.155 321 R CB -0.624 29.874 30.300 0.330 0.000 1.455 321 R HN 0.624 nan 8.270 nan 0.000 0.567 322 L N 1.569 122.864 121.223 0.119 0.000 2.012 322 L HA -0.140 4.200 4.340 0.000 0.000 0.210 322 L C 1.801 178.724 176.870 0.088 0.000 1.073 322 L CA 2.018 56.925 54.840 0.111 0.000 0.748 322 L CB -0.024 42.078 42.059 0.072 0.000 0.891 322 L HN -0.008 nan 8.230 nan 0.000 0.431 323 K N -0.675 119.750 120.400 0.042 0.000 2.365 323 K HA -0.087 4.233 4.320 0.000 0.000 0.199 323 K C 1.492 178.068 176.600 -0.041 0.000 1.045 323 K CA 1.037 57.328 56.287 0.007 0.000 0.962 323 K CB -0.113 32.383 32.500 -0.007 0.000 0.759 323 K HN 0.450 nan 8.250 nan 0.000 0.469 324 D N -0.387 119.967 120.400 -0.078 0.000 2.234 324 D HA -0.084 4.556 4.640 0.000 0.000 0.205 324 D C -0.024 175.946 176.300 -0.549 0.000 0.962 324 D CA 1.130 54.944 54.000 -0.310 0.000 0.855 324 D CB 0.292 40.878 40.800 -0.357 0.000 0.951 324 D HN 0.234 nan 8.370 nan 0.000 0.500 325 Y N 0.092 120.450 120.300 0.096 0.000 2.511 325 Y HA 0.209 4.759 4.550 0.000 0.000 0.356 325 Y C -1.723 174.235 175.900 0.097 0.000 1.002 325 Y CA -1.628 56.543 58.100 0.119 0.000 1.127 325 Y CB 1.600 40.191 38.460 0.217 0.000 1.137 325 Y HN -0.115 nan 8.280 nan 0.000 0.652 326 P HA -0.229 nan 4.420 nan 0.000 0.221 326 P C 1.149 178.525 177.300 0.126 0.000 1.145 326 P CA 1.492 64.658 63.100 0.110 0.000 0.795 326 P CB 0.398 32.138 31.700 0.066 0.000 0.775 327 E N 0.644 120.939 120.200 0.158 0.000 2.409 327 E HA -0.108 4.242 4.350 0.000 0.000 0.198 327 E C 1.543 178.231 176.600 0.146 0.000 1.024 327 E CA 0.696 57.186 56.400 0.150 0.000 0.861 327 E CB -0.899 28.901 29.700 0.167 0.000 0.788 327 E HN 0.345 nan 8.360 nan 0.000 0.521 328 L N 0.438 121.762 121.223 0.167 0.000 2.592 328 L HA 0.308 4.649 4.340 0.000 0.000 0.227 328 L C 0.919 177.851 176.870 0.103 0.000 1.127 328 L CA 0.249 55.169 54.840 0.133 0.000 0.884 328 L CB -0.091 42.058 42.059 0.150 0.000 1.065 328 L HN 0.264 nan 8.230 nan 0.000 0.457 329 G N 0.745 109.605 108.800 0.100 0.000 2.515 329 G HA2 -0.093 3.868 3.960 0.000 0.000 0.686 329 G HA3 -0.093 3.868 3.960 0.000 0.000 0.686 329 G C -3.112 171.831 174.900 0.071 0.000 1.274 329 G CA -1.133 44.012 45.100 0.076 0.000 0.874 329 G HN -0.131 nan 8.290 nan 0.000 0.631 330 P HA 0.460 nan 4.420 nan 0.000 0.276 330 P C -0.188 177.137 177.300 0.041 0.000 1.230 330 P CA -0.293 62.831 63.100 0.040 0.000 0.776 330 P CB 0.930 32.644 31.700 0.024 0.000 0.888 331 I N 1.746 122.340 120.570 0.040 0.000 2.342 331 I HA 0.300 4.470 4.170 0.000 0.000 0.291 331 I C 1.247 177.382 176.117 0.029 0.000 1.010 331 I CA -0.633 60.692 61.300 0.042 0.000 1.308 331 I CB 0.142 38.173 38.000 0.051 0.000 1.400 331 I HN 0.407 nan 8.210 nan 0.000 0.488 332 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 56.299 56.287 0.019 0.000 0.838 332 K CB 0.000 32.511 32.500 0.018 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543