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 1vrn_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 0.000 174.617 174.990 -0.621 0.000 1.270 1 C CA 0.000 58.828 59.018 -0.316 0.000 1.963 1 C CB 0.000 27.506 27.740 -0.390 0.000 2.134 2 F N 0.978 120.892 119.950 -0.061 0.000 2.664 2 F HA 0.661 5.188 4.527 0.000 0.000 0.317 2 F C -0.098 175.637 175.800 -0.109 0.000 1.108 2 F CA -0.476 57.477 58.000 -0.078 0.000 0.957 2 F CB 1.212 40.180 39.000 -0.052 0.000 1.365 2 F HN 0.051 nan 8.300 nan 0.000 0.475 3 E N 2.684 122.929 120.200 0.075 0.000 2.145 3 E HA 0.333 4.683 4.350 -0.000 0.000 0.270 3 E C -2.449 174.152 176.600 0.002 0.000 0.906 3 E CA -1.962 54.348 56.400 -0.150 0.000 0.761 3 E CB 1.217 30.596 29.700 -0.535 0.000 1.116 3 E HN 0.197 nan 8.360 nan 0.000 0.408 4 P HA 0.122 nan 4.420 nan 0.000 0.271 4 P C -2.371 175.030 177.300 0.168 0.000 1.216 4 P CA -0.991 62.182 63.100 0.123 0.000 0.771 4 P CB 0.222 31.994 31.700 0.120 0.000 0.864 5 P HA 0.232 nan 4.420 nan 0.000 0.274 5 P C -2.067 175.273 177.300 0.067 0.000 1.260 5 P CA -0.969 62.181 63.100 0.084 0.000 0.793 5 P CB -0.800 30.925 31.700 0.041 0.000 1.048 6 P HA 0.387 nan 4.420 nan 0.000 0.276 6 P C -1.152 176.189 177.300 0.068 0.000 1.261 6 P CA -0.432 62.694 63.100 0.043 0.000 0.800 6 P CB 0.689 32.402 31.700 0.021 0.000 1.066 7 A N 0.447 123.306 122.820 0.064 0.000 2.340 7 A HA 0.600 4.920 4.320 -0.000 0.000 0.331 7 A C -0.113 177.502 177.584 0.052 0.000 1.140 7 A CA -0.505 51.580 52.037 0.081 0.000 0.801 7 A CB 0.674 19.722 19.000 0.080 0.000 1.234 7 A HN 0.477 nan 8.150 nan 0.000 0.469 8 T N 2.273 116.858 114.554 0.052 0.000 2.806 8 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 8 T C 0.171 174.900 174.700 0.048 0.000 0.966 8 T CA 0.143 62.268 62.100 0.042 0.000 1.060 8 T CB 0.669 69.561 68.868 0.040 0.000 0.927 8 T HN 0.925 nan 8.240 nan 0.000 0.485 9 T N -0.138 114.441 114.554 0.042 0.000 2.893 9 T HA 0.771 5.121 4.350 -0.000 0.000 0.293 9 T C -0.094 174.633 174.700 0.045 0.000 1.027 9 T CA -0.944 61.183 62.100 0.045 0.000 0.988 9 T CB 1.788 70.677 68.868 0.035 0.000 1.043 9 T HN 0.596 nan 8.240 nan 0.000 0.461 10 T N -0.227 114.362 114.554 0.058 0.000 2.910 10 T HA 0.650 4.999 4.350 -0.000 0.000 0.287 10 T C -0.772 173.959 174.700 0.052 0.000 1.050 10 T CA -0.913 61.223 62.100 0.060 0.000 1.011 10 T CB 2.037 70.959 68.868 0.091 0.000 1.195 10 T HN 0.847 nan 8.240 nan 0.000 0.540 11 Q N 0.284 120.108 119.800 0.040 0.000 2.331 11 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 11 Q C 0.005 176.023 176.000 0.029 0.000 1.006 11 Q CA -0.646 55.172 55.803 0.024 0.000 0.818 11 Q CB 1.521 30.258 28.738 -0.002 0.000 1.276 11 Q HN 1.003 nan 8.270 nan 0.000 0.450 12 T N -0.392 114.179 114.554 0.028 0.000 3.091 12 T HA 0.482 4.831 4.350 -0.000 0.000 0.277 12 T C 0.330 175.034 174.700 0.006 0.000 0.996 12 T CA 0.112 62.217 62.100 0.007 0.000 0.897 12 T CB 0.742 69.610 68.868 0.000 0.000 1.109 12 T HN 0.511 nan 8.240 nan 0.000 0.534 13 G N 0.582 109.397 108.800 0.024 0.000 2.708 13 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 13 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 13 G C -1.428 173.525 174.900 0.089 0.000 1.416 13 G CA -1.087 44.046 45.100 0.054 0.000 0.829 13 G HN 0.172 nan 8.290 nan 0.000 0.480 14 F N 1.976 121.914 119.950 -0.021 0.000 2.628 14 F HA 0.250 4.777 4.527 -0.000 0.000 0.362 14 F C 1.781 177.573 175.800 -0.014 0.000 1.148 14 F CA -0.507 57.483 58.000 -0.017 0.000 1.352 14 F CB 0.632 39.620 39.000 -0.020 0.000 1.081 14 F HN 0.566 nan 8.300 nan 0.000 0.605 15 R N 3.697 123.718 120.500 -0.797 0.000 2.585 15 R HA 0.350 4.690 4.340 -0.000 0.000 0.275 15 R C 0.741 176.824 176.300 -0.362 0.000 1.018 15 R CA 0.464 56.235 56.100 -0.548 0.000 1.072 15 R CB -0.432 29.502 30.300 -0.610 0.000 0.953 15 R HN 1.187 nan 8.270 nan 0.000 0.419 16 G N 2.135 110.840 108.800 -0.158 0.000 2.175 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 16 G C 0.389 175.288 174.900 -0.003 0.000 0.982 16 G CA 0.182 45.246 45.100 -0.061 0.000 0.641 16 G HN 0.562 nan 8.290 nan 0.000 0.527 17 L N 0.412 121.639 121.223 0.006 0.000 2.640 17 L HA 0.431 4.771 4.340 -0.000 0.000 0.230 17 L C 1.751 178.624 176.870 0.005 0.000 1.123 17 L CA 0.612 55.465 54.840 0.023 0.000 0.900 17 L CB 0.411 42.502 42.059 0.053 0.000 1.146 17 L HN 0.470 nan 8.230 nan 0.000 0.484 18 S N 1.007 116.706 115.700 -0.002 0.000 3.614 18 S HA -0.201 4.269 4.470 -0.000 0.000 0.360 18 S C 0.182 174.792 174.600 0.017 0.000 1.023 18 S CA 0.619 58.822 58.200 0.004 0.000 1.114 18 S CB -0.889 62.314 63.200 0.004 0.000 0.907 18 S HN 0.374 nan 8.310 nan 0.000 0.470 19 M N 0.962 120.574 119.600 0.020 0.000 2.268 19 M HA 0.637 5.117 4.480 -0.000 0.000 0.344 19 M C 0.586 176.915 176.300 0.048 0.000 1.106 19 M CA 0.360 55.682 55.300 0.036 0.000 1.010 19 M CB 1.986 34.604 32.600 0.030 0.000 1.649 19 M HN 0.525 nan 8.290 nan 0.000 0.443 20 G N 2.002 110.849 108.800 0.078 0.000 2.352 20 G HA2 0.106 4.066 3.960 -0.000 0.000 0.302 20 G HA3 0.106 4.066 3.960 -0.000 0.000 0.302 20 G C -1.819 173.154 174.900 0.120 0.000 1.370 20 G CA -1.049 44.111 45.100 0.100 0.000 0.918 20 G HN 0.622 nan 8.290 nan 0.000 0.610 21 E N -1.221 119.060 120.200 0.135 0.000 2.349 21 E HA 0.501 4.851 4.350 -0.000 0.000 0.265 21 E C -0.546 176.094 176.600 0.067 0.000 1.064 21 E CA -0.534 55.927 56.400 0.101 0.000 0.886 21 E CB 2.154 31.910 29.700 0.095 0.000 1.036 21 E HN 0.302 nan 8.360 nan 0.000 0.413 22 V N 3.867 123.811 119.914 0.050 0.000 2.419 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 22 V C -0.573 175.551 176.094 0.051 0.000 1.017 22 V CA -0.525 61.804 62.300 0.049 0.000 0.844 22 V CB 0.514 32.364 31.823 0.044 0.000 1.011 22 V HN 0.462 nan 8.190 nan 0.000 0.429 23 L N 3.208 124.470 121.223 0.065 0.000 2.354 23 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 23 L C -0.643 176.305 176.870 0.130 0.000 1.005 23 L CA -0.962 53.928 54.840 0.083 0.000 0.819 23 L CB 2.193 44.294 42.059 0.070 0.000 1.311 23 L HN 0.593 nan 8.230 nan 0.000 0.423 24 H N 2.885 121.971 119.070 0.026 0.000 2.597 24 H HA 0.297 4.853 4.556 -0.000 0.000 0.303 24 H C -2.128 173.218 175.328 0.030 0.000 1.057 24 H CA -1.969 54.094 56.048 0.026 0.000 1.261 24 H CB 1.515 31.291 29.762 0.023 0.000 1.397 24 H HN 0.223 nan 8.280 nan 0.000 0.461 25 P HA -0.289 nan 4.420 nan 0.000 0.217 25 P C 1.091 178.264 177.300 -0.213 0.000 1.158 25 P CA 2.583 65.568 63.100 -0.190 0.000 0.887 25 P CB 0.144 31.736 31.700 -0.179 0.000 0.792 26 A N -1.515 121.064 122.820 -0.401 0.000 1.972 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 26 A C 2.216 179.776 177.584 -0.040 0.000 1.169 26 A CA 2.371 54.292 52.037 -0.194 0.000 0.635 26 A CB -1.751 17.144 19.000 -0.175 0.000 0.810 26 A HN 0.192 nan 8.150 nan 0.000 0.446 27 T N -0.580 113.990 114.554 0.026 0.000 2.812 27 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 27 T C 1.895 176.650 174.700 0.092 0.000 1.042 27 T CA 1.386 63.551 62.100 0.109 0.000 1.140 27 T CB -0.359 68.610 68.868 0.170 0.000 0.870 27 T HN 0.153 nan 8.240 nan 0.000 0.445 28 V N 1.795 121.756 119.914 0.078 0.000 2.287 28 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 28 V C 2.516 178.632 176.094 0.038 0.000 1.053 28 V CA 1.790 64.161 62.300 0.119 0.000 1.027 28 V CB -0.553 31.323 31.823 0.089 0.000 0.646 28 V HN 0.445 nan 8.190 nan 0.000 0.447 29 K N 0.325 120.713 120.400 -0.021 0.000 2.032 29 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 29 K C 2.196 178.781 176.600 -0.024 0.000 1.048 29 K CA 1.715 57.969 56.287 -0.055 0.000 0.927 29 K CB -0.400 32.069 32.500 -0.053 0.000 0.712 29 K HN 0.412 nan 8.250 nan 0.000 0.441 30 A N 1.295 124.126 122.820 0.018 0.000 1.933 30 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 30 A C 1.906 179.535 177.584 0.074 0.000 1.175 30 A CA 1.764 53.826 52.037 0.042 0.000 0.628 30 A CB -0.353 18.680 19.000 0.056 0.000 0.814 30 A HN 0.348 nan 8.150 nan 0.000 0.444 31 K N -0.333 120.140 120.400 0.122 0.000 2.103 31 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 31 K C 2.013 178.760 176.600 0.246 0.000 1.052 31 K CA 1.330 57.749 56.287 0.221 0.000 0.945 31 K CB -0.120 32.577 32.500 0.330 0.000 0.722 31 K HN 0.406 nan 8.250 nan 0.000 0.443 32 K N 1.042 121.441 120.400 -0.002 0.000 2.097 32 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 32 K C 1.911 178.473 176.600 -0.063 0.000 1.049 32 K CA 1.317 57.429 56.287 -0.291 0.000 0.933 32 K CB 0.046 32.201 32.500 -0.575 0.000 0.717 32 K HN 0.222 nan 8.250 nan 0.000 0.442 33 E N 0.360 120.550 120.200 -0.016 0.000 2.106 33 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 33 E C 2.148 178.790 176.600 0.070 0.000 0.984 33 E CA 0.644 57.056 56.400 0.020 0.000 0.806 33 E CB 0.022 29.731 29.700 0.015 0.000 0.750 33 E HN 0.197 nan 8.360 nan 0.000 0.458 34 R N 1.146 121.704 120.500 0.096 0.000 2.073 34 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 34 R C 1.313 177.710 176.300 0.163 0.000 1.134 34 R CA 1.927 58.100 56.100 0.121 0.000 0.952 34 R CB -0.056 30.318 30.300 0.123 0.000 0.850 34 R HN 0.045 nan 8.270 nan 0.000 0.433 35 D N 0.361 120.877 120.400 0.193 0.000 2.219 35 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 35 D C 1.512 177.960 176.300 0.247 0.000 0.970 35 D CA 1.227 55.374 54.000 0.246 0.000 0.851 35 D CB -0.116 40.886 40.800 0.337 0.000 0.943 35 D HN 0.396 nan 8.370 nan 0.000 0.488 36 A N 0.450 123.369 122.820 0.164 0.000 2.172 36 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 36 A C 1.868 179.538 177.584 0.144 0.000 1.154 36 A CA 0.753 52.868 52.037 0.130 0.000 0.701 36 A CB -0.459 18.575 19.000 0.057 0.000 0.789 36 A HN 0.220 nan 8.150 nan 0.000 0.465 37 Q N -1.467 118.439 119.800 0.177 0.000 2.437 37 Q HA -0.085 4.255 4.340 -0.000 0.000 0.210 37 Q C -0.159 175.925 176.000 0.140 0.000 0.972 37 Q CA -0.055 55.849 55.803 0.169 0.000 0.903 37 Q CB -0.175 28.691 28.738 0.214 0.000 0.967 37 Q HN 0.673 nan 8.270 nan 0.000 0.486 38 Y N 2.953 123.224 120.300 -0.049 0.000 2.846 38 Y HA -0.009 4.540 4.550 -0.000 0.000 0.352 38 Y C -2.092 173.658 175.900 -0.250 0.000 1.298 38 Y CA -2.713 55.143 58.100 -0.407 0.000 1.634 38 Y CB -0.147 38.229 38.460 -0.139 0.000 1.214 38 Y HN 0.033 nan 8.280 nan 0.000 0.529 39 P HA 0.013 nan 4.420 nan 0.000 0.265 39 P C -2.415 174.872 177.300 -0.023 0.000 1.187 39 P CA -0.583 62.530 63.100 0.022 0.000 0.766 39 P CB 0.083 31.814 31.700 0.051 0.000 0.820 40 P HA 0.082 nan 4.420 nan 0.000 0.272 40 P C -0.618 176.688 177.300 0.009 0.000 1.240 40 P CA -0.223 62.848 63.100 -0.048 0.000 0.791 40 P CB 0.521 32.201 31.700 -0.032 0.000 0.978 41 A N 2.283 125.112 122.820 0.015 0.000 2.483 41 A HA 0.225 4.545 4.320 -0.000 0.000 0.238 41 A C 0.581 178.178 177.584 0.021 0.000 1.070 41 A CA -0.262 51.825 52.037 0.083 0.000 0.770 41 A CB -0.631 18.348 19.000 -0.035 0.000 1.008 41 A HN 0.526 nan 8.150 nan 0.000 0.497 42 L N 1.286 122.538 121.223 0.047 0.000 2.436 42 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 42 L C 1.198 178.030 176.870 -0.063 0.000 1.168 42 L CA -0.390 54.447 54.840 -0.005 0.000 0.815 42 L CB 0.658 42.732 42.059 0.024 0.000 1.109 42 L HN 0.865 nan 8.230 nan 0.000 0.462 43 A N 2.038 124.830 122.820 -0.046 0.000 2.561 43 A HA 0.393 4.713 4.320 -0.000 0.000 0.234 43 A C 0.417 177.962 177.584 -0.065 0.000 1.055 43 A CA 0.060 52.066 52.037 -0.051 0.000 0.756 43 A CB 0.031 19.011 19.000 -0.033 0.000 0.986 43 A HN 0.804 nan 8.150 nan 0.000 0.505 44 A N 1.405 124.183 122.820 -0.070 0.000 2.445 44 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 44 A C 0.413 177.973 177.584 -0.041 0.000 1.075 44 A CA 0.341 52.335 52.037 -0.071 0.000 0.777 44 A CB -0.147 18.813 19.000 -0.067 0.000 1.013 44 A HN 2.167 nan 8.150 nan 0.000 0.493 45 V N -0.662 119.234 119.914 -0.030 0.000 2.769 45 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 45 V C -0.231 175.860 176.094 -0.005 0.000 1.061 45 V CA -1.355 60.938 62.300 -0.010 0.000 0.931 45 V CB 1.456 33.282 31.823 0.005 0.000 1.010 45 V HN 0.871 nan 8.190 nan 0.000 0.433 46 K N 3.274 123.673 120.400 -0.001 0.000 2.412 46 K HA 0.544 4.864 4.320 -0.000 0.000 0.281 46 K C 0.269 176.873 176.600 0.007 0.000 1.027 46 K CA 0.679 56.967 56.287 -0.000 0.000 0.989 46 K CB 0.640 33.140 32.500 -0.001 0.000 0.935 46 K HN 1.224 nan 8.250 nan 0.000 0.475 47 A N 5.004 127.829 122.820 0.007 0.000 2.671 47 A HA 0.174 4.494 4.320 -0.000 0.000 0.306 47 A C -0.267 177.322 177.584 0.008 0.000 1.473 47 A CA -0.188 51.857 52.037 0.013 0.000 1.155 47 A CB -0.573 18.436 19.000 0.015 0.000 1.123 47 A HN 0.816 nan 8.150 nan 0.000 0.545 48 E N 1.999 122.202 120.200 0.006 0.000 2.312 48 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 48 E C 0.280 176.875 176.600 -0.008 0.000 0.894 48 E CA 0.009 56.408 56.400 -0.001 0.000 0.773 48 E CB 1.743 31.441 29.700 -0.002 0.000 1.241 48 E HN 1.456 nan 8.360 nan 0.000 0.432 49 G N 2.405 111.196 108.800 -0.015 0.000 2.728 49 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.294 49 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.294 49 G C -2.523 172.358 174.900 -0.033 0.000 1.342 49 G CA -0.419 44.664 45.100 -0.028 0.000 0.866 49 G HN 0.571 nan 8.290 nan 0.000 0.534 50 P HA 0.475 nan 4.420 nan 0.000 0.278 50 P C -2.566 174.693 177.300 -0.068 0.000 1.258 50 P CA -1.215 61.852 63.100 -0.054 0.000 0.811 50 P CB 0.849 32.510 31.700 -0.066 0.000 1.063 51 P HA -0.015 nan 4.420 nan 0.000 0.275 51 P C 1.191 178.423 177.300 -0.112 0.000 1.228 51 P CA -0.182 62.890 63.100 -0.046 0.000 0.786 51 P CB 0.684 32.377 31.700 -0.012 0.000 0.927 52 V N 0.051 119.880 119.914 -0.141 0.000 3.026 52 V HA -0.179 3.941 4.120 -0.000 0.000 0.265 52 V C 2.061 178.054 176.094 -0.168 0.000 1.121 52 V CA 1.913 64.033 62.300 -0.299 0.000 1.142 52 V CB -2.160 29.439 31.823 -0.373 0.000 0.730 52 V HN 0.631 nan 8.190 nan 0.000 0.503 53 S N 0.234 115.893 115.700 -0.069 0.000 2.447 53 S HA -0.191 4.278 4.470 -0.000 0.000 0.233 53 S C 1.827 176.405 174.600 -0.036 0.000 1.006 53 S CA 1.439 59.628 58.200 -0.019 0.000 0.957 53 S CB -0.381 62.825 63.200 0.010 0.000 0.773 53 S HN 0.776 nan 8.310 nan 0.000 0.507 54 Q N 0.060 119.814 119.800 -0.076 0.000 2.394 54 Q HA 0.229 4.569 4.340 -0.000 0.000 0.218 54 Q C 2.155 178.085 176.000 -0.118 0.000 0.907 54 Q CA 0.556 56.315 55.803 -0.074 0.000 0.919 54 Q CB 0.017 28.715 28.738 -0.066 0.000 1.051 54 Q HN 0.445 nan 8.270 nan 0.000 0.538 55 V N 0.230 120.009 119.914 -0.224 0.000 2.283 55 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 55 V C 0.825 176.730 176.094 -0.315 0.000 1.039 55 V CA 1.436 63.525 62.300 -0.353 0.000 1.016 55 V CB -0.327 31.117 31.823 -0.631 0.000 0.650 55 V HN 0.155 nan 8.190 nan 0.000 0.449 56 Y N 0.138 120.360 120.300 -0.130 0.000 2.436 56 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 56 Y C 1.366 177.224 175.900 -0.069 0.000 1.318 56 Y CA -1.143 56.883 58.100 -0.124 0.000 1.493 56 Y CB 0.436 38.761 38.460 -0.225 0.000 1.547 56 Y HN -0.128 nan 8.280 nan 0.000 0.549 57 K N -0.511 119.985 120.400 0.160 0.000 2.425 57 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 57 K C 0.209 176.861 176.600 0.086 0.000 1.128 57 K CA 0.246 56.586 56.287 0.089 0.000 1.000 57 K CB 0.532 33.071 32.500 0.065 0.000 0.961 57 K HN 0.555 nan 8.250 nan 0.000 0.555 58 N N 1.185 119.952 118.700 0.111 0.000 2.517 58 N HA 0.110 4.850 4.740 -0.000 0.000 0.285 58 N C -1.394 174.230 175.510 0.190 0.000 1.528 58 N CA -0.060 53.073 53.050 0.138 0.000 0.892 58 N CB 1.034 39.606 38.487 0.142 0.000 1.356 58 N HN -0.189 nan 8.380 nan 0.000 0.495 59 V N 2.070 122.076 119.914 0.153 0.000 2.364 59 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 59 V C 0.688 176.874 176.094 0.154 0.000 1.036 59 V CA -0.318 62.090 62.300 0.178 0.000 0.880 59 V CB 1.469 33.371 31.823 0.132 0.000 0.991 59 V HN 0.237 nan 8.190 nan 0.000 0.460 60 K N 3.261 123.759 120.400 0.164 0.000 2.399 60 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 60 K C 1.193 177.869 176.600 0.127 0.000 1.117 60 K CA 0.519 56.885 56.287 0.131 0.000 0.965 60 K CB 0.960 33.534 32.500 0.125 0.000 0.983 60 K HN 0.525 nan 8.250 nan 0.000 0.531 61 V N 0.679 120.681 119.914 0.146 0.000 2.908 61 V HA 0.102 4.222 4.120 -0.000 0.000 0.240 61 V C 1.589 177.776 176.094 0.155 0.000 1.117 61 V CA 0.544 62.925 62.300 0.134 0.000 1.133 61 V CB 0.063 31.956 31.823 0.117 0.000 0.857 61 V HN 0.031 nan 8.190 nan 0.000 0.478 62 L N 1.259 122.614 121.223 0.219 0.000 2.783 62 L HA 0.330 4.670 4.340 -0.000 0.000 0.236 62 L C 2.134 179.176 176.870 0.287 0.000 1.225 62 L CA 0.444 55.446 54.840 0.269 0.000 1.026 62 L CB -0.477 41.785 42.059 0.339 0.000 1.314 62 L HN 0.385 nan 8.230 nan 0.000 0.489 63 G N 0.341 109.256 108.800 0.191 0.000 2.501 63 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 63 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 63 G C 1.367 176.324 174.900 0.095 0.000 1.114 63 G CA 0.453 45.628 45.100 0.124 0.000 0.757 63 G HN 0.426 nan 8.290 nan 0.000 0.559 64 N N -0.075 118.691 118.700 0.110 0.000 2.446 64 N HA 0.050 4.790 4.740 -0.000 0.000 0.179 64 N C 0.866 176.431 175.510 0.093 0.000 1.054 64 N CA -0.119 52.981 53.050 0.083 0.000 0.905 64 N CB -0.032 38.502 38.487 0.077 0.000 0.973 64 N HN 0.224 nan 8.380 nan 0.000 0.448 65 L N 1.469 122.781 121.223 0.148 0.000 2.436 65 L HA 0.115 4.455 4.340 -0.000 0.000 0.265 65 L C 1.154 178.098 176.870 0.124 0.000 1.168 65 L CA -0.390 54.549 54.840 0.164 0.000 0.815 65 L CB 0.878 43.099 42.059 0.269 0.000 1.109 65 L HN 0.087 nan 8.230 nan 0.000 0.462 66 T N -2.658 111.956 114.554 0.100 0.000 2.788 66 T HA 0.072 4.422 4.350 -0.000 0.000 0.280 66 T C 0.894 175.647 174.700 0.088 0.000 0.984 66 T CA -0.565 61.563 62.100 0.048 0.000 0.972 66 T CB 1.288 70.176 68.868 0.033 0.000 1.039 66 T HN 0.724 nan 8.240 nan 0.000 0.530 67 E N 0.379 120.585 120.200 0.010 0.000 2.058 67 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 67 E C 2.371 179.081 176.600 0.184 0.000 0.997 67 E CA 1.288 57.720 56.400 0.053 0.000 0.801 67 E CB -0.576 29.090 29.700 -0.057 0.000 0.746 67 E HN 0.790 nan 8.360 nan 0.000 0.450 68 A N 0.947 123.835 122.820 0.113 0.000 1.902 68 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 68 A C 1.901 179.559 177.584 0.125 0.000 1.181 68 A CA 1.695 53.796 52.037 0.107 0.000 0.623 68 A CB -0.505 18.530 19.000 0.058 0.000 0.818 68 A HN 0.320 nan 8.150 nan 0.000 0.443 69 E N -1.381 118.896 120.200 0.130 0.000 2.077 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 69 E C 1.793 178.496 176.600 0.171 0.000 0.989 69 E CA 1.310 57.785 56.400 0.125 0.000 0.800 69 E CB -0.302 29.468 29.700 0.117 0.000 0.746 69 E HN 0.690 nan 8.360 nan 0.000 0.452 70 F N 1.578 121.585 119.950 0.096 0.000 2.102 70 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 70 F C 1.956 177.816 175.800 0.100 0.000 1.105 70 F CA 1.313 59.387 58.000 0.122 0.000 1.239 70 F CB -0.091 39.025 39.000 0.192 0.000 0.991 70 F HN -0.097 nan 8.300 nan 0.000 0.474 71 L N -0.001 121.422 121.223 0.333 0.000 2.191 71 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 71 L C 2.626 179.508 176.870 0.020 0.000 1.103 71 L CA 1.364 56.308 54.840 0.174 0.000 0.769 71 L CB -0.676 41.501 42.059 0.196 0.000 0.908 71 L HN 0.152 nan 8.230 nan 0.000 0.438 72 R N -0.127 120.393 120.500 0.034 0.000 2.075 72 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 72 R C 2.171 178.453 176.300 -0.029 0.000 1.126 72 R CA 1.861 57.970 56.100 0.015 0.000 0.963 72 R CB -0.207 30.123 30.300 0.050 0.000 0.858 72 R HN 0.210 nan 8.270 nan 0.000 0.435 73 T N 1.270 115.783 114.554 -0.067 0.000 2.746 73 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 73 T C 1.818 176.344 174.700 -0.289 0.000 1.039 73 T CA 1.351 63.357 62.100 -0.156 0.000 1.142 73 T CB -0.061 68.684 68.868 -0.205 0.000 0.866 73 T HN 0.161 nan 8.240 nan 0.000 0.444 74 M N 1.321 120.738 119.600 -0.305 0.000 2.159 74 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 74 M C 2.487 178.667 176.300 -0.200 0.000 1.063 74 M CA 1.440 56.594 55.300 -0.244 0.000 1.110 74 M CB -1.629 30.862 32.600 -0.181 0.000 1.374 74 M HN 0.259 nan 8.290 nan 0.000 0.411 75 T N 0.988 115.431 114.554 -0.185 0.000 2.777 75 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 75 T C 1.921 176.422 174.700 -0.332 0.000 1.040 75 T CA 1.513 63.502 62.100 -0.185 0.000 1.141 75 T CB -0.265 68.529 68.868 -0.123 0.000 0.868 75 T HN 0.478 nan 8.240 nan 0.000 0.444 76 A N 1.264 123.779 122.820 -0.507 0.000 1.877 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 76 A C 2.286 179.163 177.584 -1.179 0.000 1.186 76 A CA 1.141 52.526 52.037 -1.086 0.000 0.620 76 A CB -0.805 17.262 19.000 -1.555 0.000 0.822 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 I N -0.278 119.901 120.570 -0.651 0.000 2.208 77 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 77 I C 2.529 178.556 176.117 -0.151 0.000 1.097 77 I CA 1.811 62.976 61.300 -0.226 0.000 1.363 77 I CB -0.592 37.327 38.000 -0.135 0.000 1.051 77 I HN 0.273 nan 8.210 nan 0.000 0.413 78 T N -0.168 114.273 114.554 -0.188 0.000 2.788 78 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 78 T C 1.765 176.403 174.700 -0.103 0.000 1.044 78 T CA 1.241 63.273 62.100 -0.112 0.000 1.139 78 T CB -0.203 68.611 68.868 -0.090 0.000 0.867 78 T HN 0.393 nan 8.240 nan 0.000 0.454 79 E N -0.222 119.860 120.200 -0.196 0.000 2.051 79 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 79 E C 2.109 178.762 176.600 0.088 0.000 0.991 79 E CA 1.086 57.405 56.400 -0.134 0.000 0.799 79 E CB -0.016 29.492 29.700 -0.319 0.000 0.748 79 E HN 0.564 nan 8.360 nan 0.000 0.449 80 W N -0.256 121.071 121.300 0.045 0.000 2.418 80 W HA -0.029 4.630 4.660 -0.000 0.000 0.292 80 W C 2.018 178.580 176.519 0.070 0.000 1.213 80 W CA 0.421 57.863 57.345 0.162 0.000 1.283 80 W CB -0.797 28.735 29.460 0.120 0.000 1.119 80 W HN -0.014 nan 8.180 nan 0.000 0.542 81 V N 0.014 120.019 119.914 0.152 0.000 2.627 81 V HA -0.006 4.113 4.120 -0.000 0.000 0.239 81 V C 1.140 177.147 176.094 -0.145 0.000 1.077 81 V CA 1.633 63.878 62.300 -0.091 0.000 1.103 81 V CB -0.639 31.023 31.823 -0.269 0.000 0.802 81 V HN 0.102 nan 8.190 nan 0.000 0.482 82 S N -0.032 115.579 115.700 -0.148 0.000 2.327 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.203 82 S C -1.529 173.005 174.600 -0.110 0.000 1.326 82 S CA -0.851 57.213 58.200 -0.227 0.000 1.248 82 S CB 0.801 63.773 63.200 -0.380 0.000 1.199 82 S HN 0.366 nan 8.310 nan 0.000 0.422 83 P HA -0.148 nan 4.420 nan 0.000 0.218 83 P C 1.093 178.380 177.300 -0.022 0.000 1.149 83 P CA 1.169 64.256 63.100 -0.021 0.000 0.817 83 P CB 0.164 31.876 31.700 0.020 0.000 0.785 84 Q N -0.295 119.483 119.800 -0.036 0.000 2.212 84 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 84 Q C 1.904 177.892 176.000 -0.020 0.000 0.950 84 Q CA 1.072 56.860 55.803 -0.024 0.000 0.863 84 Q CB -0.129 28.593 28.738 -0.026 0.000 0.944 84 Q HN 0.293 nan 8.270 nan 0.000 0.465 85 E N -0.096 120.075 120.200 -0.048 0.000 2.140 85 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 85 E C 0.725 177.355 176.600 0.049 0.000 0.973 85 E CA 0.759 57.166 56.400 0.012 0.000 0.829 85 E CB 0.197 29.893 29.700 -0.006 0.000 0.781 85 E HN 0.356 nan 8.360 nan 0.000 0.466 86 G N -0.640 108.174 108.800 0.022 0.000 2.685 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.387 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.387 86 G C 0.937 175.884 174.900 0.077 0.000 1.324 86 G CA -0.586 44.537 45.100 0.038 0.000 0.878 86 G HN 0.200 nan 8.290 nan 0.000 0.527 87 C N -0.053 119.292 119.300 0.074 0.000 2.413 87 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 87 C C 3.326 178.426 174.990 0.182 0.000 1.265 87 C CA 2.618 61.712 59.018 0.127 0.000 1.752 87 C CB -1.684 26.110 27.740 0.089 0.000 1.998 87 C HN 1.336 nan 8.230 nan 0.000 0.489 88 T N -2.250 112.385 114.554 0.134 0.000 3.098 88 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 88 T C 1.410 176.160 174.700 0.083 0.000 1.145 88 T CA 0.944 63.114 62.100 0.116 0.000 1.092 88 T CB -0.666 68.246 68.868 0.073 0.000 0.908 88 T HN 0.612 nan 8.240 nan 0.000 0.526 89 Y N 1.012 121.303 120.300 -0.014 0.000 2.224 89 Y HA -0.076 4.474 4.550 -0.000 0.000 0.289 89 Y C 2.211 178.037 175.900 -0.122 0.000 1.146 89 Y CA 0.751 58.811 58.100 -0.067 0.000 1.182 89 Y CB -0.381 38.036 38.460 -0.072 0.000 0.983 89 Y HN 0.387 nan 8.280 nan 0.000 0.524 90 C N -1.114 118.137 119.300 -0.081 0.000 3.019 90 C HA 0.267 4.726 4.460 -0.000 0.000 0.295 90 C C 0.234 175.094 174.990 -0.216 0.000 1.256 90 C CA -0.416 58.466 59.018 -0.226 0.000 1.706 90 C CB -0.744 26.836 27.740 -0.267 0.000 2.153 90 C HN 0.306 nan 8.230 nan 0.000 0.618 91 H N 1.076 120.172 119.070 0.043 0.000 2.573 91 H HA 0.319 4.874 4.556 -0.000 0.000 0.351 91 H C -1.167 174.164 175.328 0.004 0.000 1.163 91 H CA -0.072 56.010 56.048 0.057 0.000 1.205 91 H CB 1.259 31.060 29.762 0.066 0.000 1.605 91 H HN 0.114 nan 8.280 nan 0.000 0.525 92 D N 1.659 122.150 120.400 0.151 0.000 2.316 92 D HA -0.019 4.620 4.640 -0.000 0.000 0.245 92 D C 1.009 177.345 176.300 0.060 0.000 1.171 92 D CA -0.249 53.787 54.000 0.059 0.000 0.856 92 D CB 0.729 41.541 40.800 0.021 0.000 1.090 92 D HN 0.705 nan 8.370 nan 0.000 0.476 93 E N 2.478 122.704 120.200 0.042 0.000 2.333 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 93 E C 0.440 177.041 176.600 0.002 0.000 1.010 93 E CA 1.150 57.562 56.400 0.021 0.000 0.841 93 E CB -0.327 29.384 29.700 0.018 0.000 0.757 93 E HN 0.516 nan 8.360 nan 0.000 0.508 94 N N -0.043 118.659 118.700 0.004 0.000 2.236 94 N HA 0.031 4.770 4.740 -0.000 0.000 0.196 94 N C -0.420 175.086 175.510 -0.007 0.000 1.114 94 N CA -0.012 53.036 53.050 -0.003 0.000 0.859 94 N CB 0.419 38.906 38.487 -0.001 0.000 0.982 94 N HN -0.001 nan 8.380 nan 0.000 0.493 95 N N 0.699 119.395 118.700 -0.005 0.000 2.969 95 N HA 0.117 4.857 4.740 -0.000 0.000 0.230 95 N C -0.182 175.331 175.510 0.005 0.000 1.397 95 N CA -0.177 52.868 53.050 -0.009 0.000 0.762 95 N CB 0.408 38.889 38.487 -0.010 0.000 1.495 95 N HN -0.075 nan 8.380 nan 0.000 0.583 96 L N 0.854 122.054 121.223 -0.038 0.000 2.642 96 L HA 0.064 4.404 4.340 -0.000 0.000 0.236 96 L C 1.780 178.708 176.870 0.097 0.000 1.169 96 L CA 1.163 55.958 54.840 -0.074 0.000 0.851 96 L CB -0.166 41.706 42.059 -0.311 0.000 0.968 96 L HN 0.548 nan 8.230 nan 0.000 0.453 97 A N -1.347 121.499 122.820 0.043 0.000 2.220 97 A HA 0.054 4.374 4.320 -0.000 0.000 0.211 97 A C 1.340 178.875 177.584 -0.081 0.000 1.176 97 A CA 0.035 52.098 52.037 0.043 0.000 0.834 97 A CB 0.073 19.084 19.000 0.018 0.000 0.868 97 A HN 0.251 nan 8.150 nan 0.000 0.488 98 S N 0.344 115.984 115.700 -0.100 0.000 2.572 98 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 98 S C 0.447 174.746 174.600 -0.502 0.000 1.341 98 S CA -0.095 57.983 58.200 -0.204 0.000 1.043 98 S CB 0.390 63.528 63.200 -0.104 0.000 0.887 98 S HN 0.483 nan 8.310 nan 0.000 0.516 99 E N 2.964 122.865 120.200 -0.499 0.000 2.558 99 E HA 0.232 4.582 4.350 -0.000 0.000 0.205 99 E C 1.550 178.000 176.600 -0.251 0.000 1.006 99 E CA 0.077 56.097 56.400 -0.633 0.000 0.961 99 E CB 0.162 29.580 29.700 -0.470 0.000 1.044 99 E HN 0.717 nan 8.360 nan 0.000 0.465 100 A N 1.835 124.550 122.820 -0.174 0.000 1.948 100 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 100 A C 1.166 178.718 177.584 -0.055 0.000 1.177 100 A CA 1.172 53.158 52.037 -0.084 0.000 0.636 100 A CB -0.192 18.769 19.000 -0.065 0.000 0.815 100 A HN 0.056 nan 8.150 nan 0.000 0.449 101 K N 0.003 120.352 120.400 -0.085 0.000 2.258 101 K HA 0.290 4.610 4.320 -0.000 0.000 0.284 101 K C 0.694 177.242 176.600 -0.087 0.000 1.051 101 K CA -0.027 56.192 56.287 -0.114 0.000 0.923 101 K CB 0.659 33.039 32.500 -0.201 0.000 1.046 101 K HN 0.514 nan 8.250 nan 0.000 0.474 102 Y N 2.772 123.041 120.300 -0.052 0.000 2.241 102 Y HA -0.114 4.435 4.550 -0.000 0.000 0.286 102 Y C -1.222 174.681 175.900 0.005 0.000 1.166 102 Y CA 0.725 58.817 58.100 -0.015 0.000 1.203 102 Y CB -1.565 36.885 38.460 -0.017 0.000 0.977 102 Y HN 0.517 nan 8.280 nan 0.000 0.529 103 P HA -0.186 nan 4.420 nan 0.000 0.219 103 P C 1.229 178.472 177.300 -0.095 0.000 1.146 103 P CA 1.684 64.567 63.100 -0.363 0.000 0.808 103 P CB -0.326 31.007 31.700 -0.612 0.000 0.779 104 Y N 0.419 120.592 120.300 -0.210 0.000 2.114 104 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 104 Y C 2.103 177.970 175.900 -0.055 0.000 1.143 104 Y CA 1.476 59.476 58.100 -0.166 0.000 1.135 104 Y CB -1.031 37.320 38.460 -0.182 0.000 0.980 104 Y HN -0.285 nan 8.280 nan 0.000 0.499 105 V N -0.736 119.381 119.914 0.337 0.000 2.343 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 105 V C 2.388 178.567 176.094 0.141 0.000 1.051 105 V CA 1.751 64.205 62.300 0.256 0.000 1.036 105 V CB -0.970 30.975 31.823 0.203 0.000 0.654 105 V HN 0.367 nan 8.190 nan 0.000 0.451 106 V N 0.462 120.460 119.914 0.140 0.000 2.295 106 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 106 V C 2.744 178.885 176.094 0.079 0.000 1.049 106 V CA 2.012 64.391 62.300 0.132 0.000 1.024 106 V CB -1.285 30.649 31.823 0.187 0.000 0.648 106 V HN 0.557 nan 8.190 nan 0.000 0.447 107 A N 0.261 123.088 122.820 0.012 0.000 1.908 107 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 107 A C 2.374 179.930 177.584 -0.046 0.000 1.181 107 A CA 2.320 54.328 52.037 -0.048 0.000 0.627 107 A CB -0.581 18.329 19.000 -0.151 0.000 0.818 107 A HN 0.521 nan 8.150 nan 0.000 0.445 108 R N -0.814 119.647 120.500 -0.065 0.000 2.081 108 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 108 R C 2.329 178.665 176.300 0.060 0.000 1.131 108 R CA 1.812 57.900 56.100 -0.019 0.000 0.960 108 R CB -0.247 30.061 30.300 0.012 0.000 0.856 108 R HN 0.362 nan 8.270 nan 0.000 0.436 109 R N 0.326 120.879 120.500 0.090 0.000 2.096 109 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 109 R C 1.989 178.384 176.300 0.158 0.000 1.127 109 R CA 1.821 58.003 56.100 0.137 0.000 0.968 109 R CB -0.324 30.060 30.300 0.141 0.000 0.861 109 R HN 0.294 nan 8.270 nan 0.000 0.440 110 M N -0.189 119.480 119.600 0.116 0.000 2.229 110 M HA -0.112 4.367 4.480 -0.000 0.000 0.264 110 M C 2.085 178.430 176.300 0.074 0.000 1.063 110 M CA 1.253 56.614 55.300 0.101 0.000 1.114 110 M CB -0.452 32.203 32.600 0.092 0.000 1.387 110 M HN 0.189 nan 8.290 nan 0.000 0.420 111 L N -0.155 121.107 121.223 0.065 0.000 2.093 111 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 111 L C 2.325 179.244 176.870 0.082 0.000 1.085 111 L CA 1.212 56.088 54.840 0.060 0.000 0.755 111 L CB -0.396 41.689 42.059 0.043 0.000 0.904 111 L HN 0.348 nan 8.230 nan 0.000 0.435 112 E N -0.383 119.887 120.200 0.116 0.000 2.072 112 E HA -0.265 4.084 4.350 -0.000 0.000 0.191 112 E C 2.155 178.844 176.600 0.148 0.000 0.985 112 E CA 1.229 57.724 56.400 0.158 0.000 0.801 112 E CB -0.130 29.697 29.700 0.211 0.000 0.750 112 E HN 0.440 nan 8.360 nan 0.000 0.452 113 M N 0.841 120.504 119.600 0.105 0.000 2.086 113 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 113 M C 2.080 178.286 176.300 -0.157 0.000 1.067 113 M CA 1.551 56.720 55.300 -0.219 0.000 1.116 113 M CB -0.112 32.380 32.600 -0.180 0.000 1.348 113 M HN 0.001 nan 8.290 nan 0.000 0.407 114 T N 0.699 115.229 114.554 -0.041 0.000 2.684 114 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 114 T C 1.737 176.445 174.700 0.012 0.000 1.036 114 T CA 1.638 63.727 62.100 -0.018 0.000 1.148 114 T CB -0.332 68.540 68.868 0.007 0.000 0.863 114 T HN 0.481 nan 8.240 nan 0.000 0.436 115 R N 0.869 121.393 120.500 0.039 0.000 2.096 115 R HA 0.052 4.391 4.340 -0.000 0.000 0.235 115 R C 2.787 179.123 176.300 0.060 0.000 1.127 115 R CA 1.189 57.325 56.100 0.060 0.000 0.968 115 R CB -0.410 29.936 30.300 0.077 0.000 0.861 115 R HN 0.362 nan 8.270 nan 0.000 0.440 116 A N 1.291 124.141 122.820 0.051 0.000 1.898 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 116 A C 2.135 179.797 177.584 0.130 0.000 1.181 116 A CA 1.038 53.121 52.037 0.077 0.000 0.620 116 A CB -0.402 18.637 19.000 0.066 0.000 0.819 116 A HN 0.151 nan 8.150 nan 0.000 0.442 117 I N 0.316 120.949 120.570 0.105 0.000 2.127 117 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 117 I C 1.781 178.005 176.117 0.179 0.000 1.075 117 I CA 1.400 62.817 61.300 0.195 0.000 1.334 117 I CB -0.439 37.592 38.000 0.052 0.000 1.040 117 I HN 0.321 nan 8.210 nan 0.000 0.405 118 N N -0.057 118.701 118.700 0.097 0.000 2.459 118 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 118 N C 1.581 177.125 175.510 0.057 0.000 1.046 118 N CA 1.232 54.328 53.050 0.077 0.000 0.904 118 N CB -0.093 38.430 38.487 0.060 0.000 0.964 118 N HN 0.400 nan 8.380 nan 0.000 0.444 119 T N 0.202 114.785 114.554 0.049 0.000 3.045 119 T HA 0.130 4.480 4.350 -0.000 0.000 0.239 119 T C 1.340 176.011 174.700 -0.048 0.000 1.008 119 T CA 0.254 62.360 62.100 0.010 0.000 1.143 119 T CB 0.169 69.048 68.868 0.018 0.000 0.894 119 T HN 0.158 nan 8.240 nan 0.000 0.451 120 N N -0.199 118.451 118.700 -0.084 0.000 2.325 120 N HA 0.078 4.818 4.740 -0.000 0.000 0.182 120 N C -0.097 175.077 175.510 -0.561 0.000 1.088 120 N CA 0.329 53.187 53.050 -0.319 0.000 0.879 120 N CB 0.173 38.429 38.487 -0.384 0.000 0.983 120 N HN 0.495 nan 8.380 nan 0.000 0.471 121 W N 1.129 122.435 121.300 0.010 0.000 2.145 121 W HA 0.205 4.865 4.660 -0.000 0.000 0.370 121 W C 1.191 177.706 176.519 -0.007 0.000 0.850 121 W CA -0.472 56.886 57.345 0.021 0.000 2.615 121 W CB -0.084 29.416 29.460 0.066 0.000 1.376 121 W HN -0.042 nan 8.180 nan 0.000 0.654 122 T N -3.113 111.470 114.554 0.049 0.000 2.929 122 T HA -0.244 4.106 4.350 -0.000 0.000 0.271 122 T C 1.483 176.146 174.700 -0.062 0.000 1.085 122 T CA 1.239 63.340 62.100 0.002 0.000 1.125 122 T CB 0.107 68.944 68.868 -0.051 0.000 0.874 122 T HN 0.124 nan 8.240 nan 0.000 0.494 123 Q N -0.126 119.564 119.800 -0.185 0.000 2.364 123 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 123 Q C 1.900 177.820 176.000 -0.132 0.000 0.977 123 Q CA 1.480 57.011 55.803 -0.453 0.000 0.885 123 Q CB -0.265 27.646 28.738 -1.377 0.000 0.941 123 Q HN 0.823 nan 8.270 nan 0.000 0.464 124 H N -1.473 117.632 119.070 0.059 0.000 2.367 124 H HA 0.089 4.645 4.556 -0.000 0.000 0.304 124 H C 1.478 176.877 175.328 0.118 0.000 1.023 124 H CA 0.995 57.145 56.048 0.169 0.000 1.342 124 H CB 0.332 30.241 29.762 0.245 0.000 1.486 124 H HN 0.070 nan 8.280 nan 0.000 0.596 125 V N -1.129 118.863 119.914 0.129 0.000 3.461 125 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 125 V C 1.421 177.522 176.094 0.011 0.000 1.186 125 V CA 0.591 62.921 62.300 0.051 0.000 1.154 125 V CB -1.115 30.775 31.823 0.111 0.000 0.802 125 V HN 0.711 nan 8.190 nan 0.000 0.474 126 A N 0.975 123.795 122.820 0.000 0.000 5.578 126 A HA -0.417 3.903 4.320 -0.000 0.000 0.312 126 A C 1.113 178.700 177.584 0.005 0.000 1.861 126 A CA 2.113 54.143 52.037 -0.013 0.000 0.719 126 A CB -1.804 17.183 19.000 -0.021 0.000 1.323 126 A HN 0.637 nan 8.150 nan 0.000 0.387 127 Q N -0.562 119.241 119.800 0.006 0.000 2.280 127 Q HA 0.272 4.612 4.340 -0.000 0.000 0.201 127 Q C 1.766 177.782 176.000 0.026 0.000 0.890 127 Q CA 1.210 57.022 55.803 0.015 0.000 0.947 127 Q CB 0.053 28.798 28.738 0.011 0.000 1.081 127 Q HN 0.756 nan 8.270 nan 0.000 0.502 128 T N -0.751 113.818 114.554 0.025 0.000 2.809 128 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 128 T C 0.968 175.693 174.700 0.042 0.000 1.039 128 T CA 0.816 62.937 62.100 0.035 0.000 1.141 128 T CB -0.433 68.451 68.868 0.027 0.000 0.869 128 T HN 0.554 nan 8.240 nan 0.000 0.437 129 G N 1.076 109.897 108.800 0.036 0.000 2.749 129 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.242 129 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.242 129 G C -0.229 174.684 174.900 0.021 0.000 1.364 129 G CA -0.255 44.869 45.100 0.039 0.000 0.888 129 G HN 1.313 nan 8.290 nan 0.000 0.566 130 V N -3.455 116.460 119.914 0.002 0.000 3.078 130 V HA 1.024 5.144 4.120 -0.000 0.000 0.311 130 V C 0.261 176.292 176.094 -0.105 0.000 1.138 130 V CA 0.603 62.871 62.300 -0.052 0.000 1.007 130 V CB 1.720 33.502 31.823 -0.069 0.000 1.045 130 V HN 2.431 nan 8.190 nan 0.000 0.432 131 T N -1.926 112.488 114.554 -0.233 0.000 2.831 131 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 131 T C 0.960 175.402 174.700 -0.430 0.000 1.070 131 T CA 0.149 61.962 62.100 -0.477 0.000 1.010 131 T CB 1.056 69.276 68.868 -1.079 0.000 1.264 131 T HN 0.962 nan 8.240 nan 0.000 0.532 132 C N -0.395 118.653 119.300 -0.420 0.000 2.411 132 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 132 C C 2.217 177.158 174.990 -0.082 0.000 1.288 132 C CA 0.658 59.634 59.018 -0.071 0.000 1.764 132 C CB -1.954 25.884 27.740 0.162 0.000 1.974 132 C HN 0.855 nan 8.230 nan 0.000 0.498 133 Y N 2.343 122.313 120.300 -0.551 0.000 2.224 133 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 133 Y C 2.555 178.202 175.900 -0.423 0.000 1.146 133 Y CA 2.030 59.854 58.100 -0.460 0.000 1.182 133 Y CB -0.763 37.221 38.460 -0.793 0.000 0.983 133 Y HN 0.311 nan 8.280 nan 0.000 0.524 134 T N -0.760 113.556 114.554 -0.397 0.000 2.680 134 T HA -0.317 4.032 4.350 -0.000 0.000 0.268 134 T C 1.926 176.429 174.700 -0.328 0.000 1.033 134 T CA 1.787 63.677 62.100 -0.349 0.000 1.152 134 T CB -0.956 67.767 68.868 -0.242 0.000 0.859 134 T HN 0.494 nan 8.240 nan 0.000 0.452 135 C N -0.303 118.829 119.300 -0.280 0.000 2.543 135 C HA 0.151 4.610 4.460 -0.000 0.000 0.289 135 C C 2.611 177.387 174.990 -0.357 0.000 1.368 135 C CA -0.351 58.493 59.018 -0.289 0.000 1.778 135 C CB -0.946 26.617 27.740 -0.294 0.000 2.155 135 C HN 0.603 nan 8.230 nan 0.000 0.529 136 H N 1.033 119.962 119.070 -0.236 0.000 2.389 136 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 136 H C 0.685 175.826 175.328 -0.313 0.000 1.081 136 H CA 0.966 56.890 56.048 -0.206 0.000 1.345 136 H CB -0.091 29.607 29.762 -0.108 0.000 1.393 136 H HN 0.315 nan 8.280 nan 0.000 0.520 137 R N -0.665 119.512 120.500 -0.537 0.000 3.516 137 R HA -0.180 4.160 4.340 -0.000 0.000 0.271 137 R C 1.063 177.218 176.300 -0.242 0.000 1.098 137 R CA 0.835 56.401 56.100 -0.891 0.000 0.732 137 R CB -2.685 27.285 30.300 -0.551 0.000 1.152 137 R HN 0.788 nan 8.270 nan 0.000 0.455 138 G N -1.585 107.232 108.800 0.029 0.000 2.141 138 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.231 138 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.231 138 G C 0.114 175.032 174.900 0.031 0.000 0.984 138 G CA 0.705 45.886 45.100 0.134 0.000 0.660 138 G HN 0.992 nan 8.290 nan 0.000 0.525 139 T N -3.703 110.857 114.554 0.010 0.000 2.916 139 T HA 0.698 5.048 4.350 -0.000 0.000 0.305 139 T C -1.671 173.043 174.700 0.024 0.000 1.119 139 T CA -1.024 61.057 62.100 -0.031 0.000 1.008 139 T CB 3.106 71.953 68.868 -0.036 0.000 1.129 139 T HN -0.142 nan 8.240 nan 0.000 0.480 140 P HA -0.012 nan 4.420 nan 0.000 0.215 140 P C 0.406 177.840 177.300 0.223 0.000 1.157 140 P CA 0.406 63.480 63.100 -0.044 0.000 0.874 140 P CB 0.045 31.620 31.700 -0.209 0.000 0.790 141 L N 0.110 121.406 121.223 0.122 0.000 2.260 141 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 141 L C -2.562 174.295 176.870 -0.022 0.000 1.057 141 L CA -2.671 52.216 54.840 0.078 0.000 0.811 141 L CB 0.233 42.323 42.059 0.052 0.000 1.184 141 L HN -0.202 nan 8.230 nan 0.000 0.429 142 P HA 0.079 nan 4.420 nan 0.000 0.266 142 P C -2.080 175.092 177.300 -0.213 0.000 1.195 142 P CA -0.829 62.108 63.100 -0.273 0.000 0.768 142 P CB 0.152 31.605 31.700 -0.411 0.000 0.838 143 P HA -0.128 nan 4.420 nan 0.000 0.222 143 P C -0.459 176.470 177.300 -0.619 0.000 1.147 143 P CA 1.623 64.460 63.100 -0.438 0.000 0.790 143 P CB 0.125 31.510 31.700 -0.524 0.000 0.780 144 Y N 0.646 120.871 120.300 -0.125 0.000 2.526 144 Y HA 0.355 4.905 4.550 -0.000 0.000 0.328 144 Y C 0.551 176.353 175.900 -0.163 0.000 0.995 144 Y CA -1.085 56.947 58.100 -0.113 0.000 1.304 144 Y CB 1.316 39.722 38.460 -0.090 0.000 1.096 144 Y HN -0.215 nan 8.280 nan 0.000 0.499 145 V N -0.079 119.778 119.914 -0.096 0.000 3.141 145 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 145 V C -0.797 175.055 176.094 -0.403 0.000 1.157 145 V CA -1.179 60.964 62.300 -0.261 0.000 1.041 145 V CB 2.667 34.290 31.823 -0.333 0.000 1.071 145 V HN 0.394 nan 8.190 nan 0.000 0.441 146 R N 0.367 120.460 120.500 -0.678 0.000 2.744 146 R HA 0.652 4.991 4.340 -0.000 0.000 0.279 146 R C -1.573 174.171 176.300 -0.926 0.000 0.977 146 R CA -0.479 55.096 56.100 -0.877 0.000 0.906 146 R CB 1.746 31.149 30.300 -1.495 0.000 1.197 146 R HN 0.909 nan 8.270 nan 0.000 0.463 147 Y N 0.120 120.214 120.300 -0.345 0.000 2.654 147 Y HA 0.369 4.919 4.550 -0.000 0.000 0.328 147 Y C 1.795 177.691 175.900 -0.006 0.000 1.174 147 Y CA -0.821 57.200 58.100 -0.132 0.000 1.293 147 Y CB 0.842 39.244 38.460 -0.097 0.000 1.464 147 Y HN 0.300 nan 8.280 nan 0.000 0.559 148 L N 0.744 122.109 121.223 0.236 0.000 2.610 148 L HA 0.034 4.374 4.340 -0.000 0.000 0.232 148 L C -0.180 176.777 176.870 0.145 0.000 1.149 148 L CA 0.755 55.716 54.840 0.201 0.000 0.872 148 L CB -0.720 41.417 42.059 0.130 0.000 0.992 148 L HN 0.635 nan 8.230 nan 0.000 0.447 149 E N -0.489 119.785 120.200 0.124 0.000 2.331 149 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 149 E C -2.803 173.813 176.600 0.027 0.000 0.895 149 E CA -2.378 54.075 56.400 0.087 0.000 0.753 149 E CB 1.731 31.475 29.700 0.073 0.000 1.216 149 E HN -0.241 nan 8.360 nan 0.000 0.434 150 P HA -0.031 nan 4.420 nan 0.000 0.266 150 P C -0.379 176.867 177.300 -0.089 0.000 1.195 150 P CA 0.277 63.282 63.100 -0.158 0.000 0.768 150 P CB 0.669 32.247 31.700 -0.203 0.000 0.838 151 T N 0.392 114.887 114.554 -0.098 0.000 2.907 151 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 151 T C -0.819 173.856 174.700 -0.042 0.000 1.043 151 T CA -0.860 61.211 62.100 -0.048 0.000 1.003 151 T CB 1.420 70.302 68.868 0.024 0.000 1.084 151 T HN 0.168 nan 8.240 nan 0.000 0.483 152 L N 1.895 123.093 121.223 -0.042 0.000 2.422 152 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 152 L C -2.634 174.218 176.870 -0.029 0.000 0.984 152 L CA -2.216 52.605 54.840 -0.031 0.000 0.819 152 L CB 2.099 44.127 42.059 -0.051 0.000 1.330 152 L HN 0.533 nan 8.230 nan 0.000 0.410 153 P HA 0.298 nan 4.420 nan 0.000 0.274 153 P C 0.985 178.301 177.300 0.026 0.000 1.237 153 P CA -0.372 62.730 63.100 0.005 0.000 0.793 153 P CB 0.699 32.401 31.700 0.002 0.000 0.977 154 L N -0.306 120.968 121.223 0.084 0.000 2.079 154 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 154 L C 1.230 178.167 176.870 0.112 0.000 1.081 154 L CA 1.302 56.247 54.840 0.176 0.000 0.752 154 L CB -0.568 41.659 42.059 0.281 0.000 0.896 154 L HN 0.472 nan 8.230 nan 0.000 0.433 155 N N 1.240 119.926 118.700 -0.024 0.000 2.437 155 N HA -0.020 4.720 4.740 -0.000 0.000 0.243 155 N C 0.460 175.834 175.510 -0.225 0.000 1.041 155 N CA -0.168 52.630 53.050 -0.420 0.000 0.940 155 N CB 0.745 39.036 38.487 -0.326 0.000 1.133 155 N HN 0.191 nan 8.380 nan 0.000 0.506 156 N N 3.209 121.776 118.700 -0.221 0.000 2.609 156 N HA -0.101 4.638 4.740 -0.000 0.000 0.190 156 N C 0.808 176.259 175.510 -0.098 0.000 1.157 156 N CA 0.832 53.816 53.050 -0.109 0.000 0.918 156 N CB -0.026 38.425 38.487 -0.061 0.000 0.978 156 N HN 0.465 nan 8.380 nan 0.000 0.448 157 R N -0.155 120.264 120.500 -0.134 0.000 2.275 157 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 157 R C -0.225 176.040 176.300 -0.058 0.000 0.989 157 R CA 0.354 56.400 56.100 -0.091 0.000 1.016 157 R CB 0.046 30.282 30.300 -0.106 0.000 0.918 157 R HN 0.529 nan 8.270 nan 0.000 0.473 158 E N 1.314 121.479 120.200 -0.058 0.000 2.249 158 E HA 0.075 4.425 4.350 -0.000 0.000 0.280 158 E C -0.322 176.264 176.600 -0.022 0.000 1.016 158 E CA -0.413 55.969 56.400 -0.030 0.000 0.830 158 E CB 1.339 31.026 29.700 -0.020 0.000 1.081 158 E HN 0.024 nan 8.360 nan 0.000 0.395 159 T N 1.137 115.684 114.554 -0.012 0.000 2.834 159 T HA 0.192 4.542 4.350 -0.000 0.000 0.298 159 T C -1.857 172.839 174.700 -0.006 0.000 0.966 159 T CA -1.496 60.599 62.100 -0.008 0.000 1.141 159 T CB 0.349 69.216 68.868 -0.001 0.000 0.905 159 T HN 0.222 nan 8.240 nan 0.000 0.535 160 P HA 0.232 nan 4.420 nan 0.000 0.278 160 P C 0.416 177.717 177.300 0.002 0.000 1.238 160 P CA -0.449 62.644 63.100 -0.011 0.000 0.794 160 P CB 0.858 32.542 31.700 -0.027 0.000 0.955 161 T N -1.886 112.671 114.554 0.005 0.000 2.754 161 T HA 0.020 4.370 4.350 -0.000 0.000 0.286 161 T C 1.397 176.122 174.700 0.042 0.000 0.997 161 T CA -0.116 62.002 62.100 0.030 0.000 0.982 161 T CB 0.198 69.081 68.868 0.025 0.000 1.027 161 T HN 0.532 nan 8.240 nan 0.000 0.529 162 H N -0.268 118.794 119.070 -0.014 0.000 2.353 162 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 162 H C 1.819 177.138 175.328 -0.016 0.000 1.090 162 H CA 1.890 57.929 56.048 -0.016 0.000 1.327 162 H CB -0.088 29.666 29.762 -0.013 0.000 1.383 162 H HN 0.415 nan 8.280 nan 0.000 0.508 163 V N 1.356 121.204 119.914 -0.110 0.000 2.626 163 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 163 V C 2.079 178.094 176.094 -0.132 0.000 1.067 163 V CA 1.771 63.981 62.300 -0.150 0.000 1.081 163 V CB -0.382 31.419 31.823 -0.036 0.000 0.686 163 V HN 0.445 nan 8.190 nan 0.000 0.468 164 E N -0.412 119.731 120.200 -0.094 0.000 2.285 164 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 164 E C 0.753 177.295 176.600 -0.097 0.000 0.997 164 E CA -0.101 56.252 56.400 -0.079 0.000 0.845 164 E CB 0.068 29.737 29.700 -0.051 0.000 0.782 164 E HN 0.417 nan 8.360 nan 0.000 0.491 165 R N 1.355 121.778 120.500 -0.129 0.000 2.583 165 R HA -0.056 4.284 4.340 -0.000 0.000 0.274 165 R C 1.176 177.400 176.300 -0.127 0.000 0.998 165 R CA 0.102 56.123 56.100 -0.130 0.000 1.081 165 R CB 0.629 30.835 30.300 -0.156 0.000 0.940 165 R HN 0.067 nan 8.270 nan 0.000 0.413 166 V N 3.072 122.920 119.914 -0.110 0.000 2.720 166 V HA -0.225 3.894 4.120 -0.000 0.000 0.256 166 V C 1.243 177.286 176.094 -0.084 0.000 1.082 166 V CA 1.940 64.187 62.300 -0.088 0.000 1.101 166 V CB -0.090 31.664 31.823 -0.114 0.000 0.693 166 V HN 0.649 nan 8.190 nan 0.000 0.479 167 E N -0.128 120.011 120.200 -0.101 0.000 2.285 167 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 167 E C 0.989 177.530 176.600 -0.098 0.000 0.997 167 E CA 0.537 56.885 56.400 -0.087 0.000 0.845 167 E CB -0.190 29.469 29.700 -0.069 0.000 0.782 167 E HN 0.536 nan 8.360 nan 0.000 0.491 168 T N 1.596 116.058 114.554 -0.154 0.000 2.738 168 T HA 0.169 4.519 4.350 -0.000 0.000 0.294 168 T C 0.858 175.505 174.700 -0.088 0.000 0.914 168 T CA -0.246 61.749 62.100 -0.176 0.000 1.052 168 T CB 0.694 69.341 68.868 -0.368 0.000 0.897 168 T HN 0.078 nan 8.240 nan 0.000 0.522 169 R N 1.761 122.226 120.500 -0.058 0.000 2.120 169 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 169 R C 2.624 178.925 176.300 0.001 0.000 1.123 169 R CA 1.508 57.586 56.100 -0.036 0.000 0.975 169 R CB -0.340 29.928 30.300 -0.054 0.000 0.866 169 R HN 0.678 nan 8.270 nan 0.000 0.446 170 S N -0.145 115.548 115.700 -0.011 0.000 2.500 170 S HA -0.053 4.417 4.470 -0.000 0.000 0.239 170 S C 1.711 176.316 174.600 0.008 0.000 0.989 170 S CA 0.939 59.141 58.200 0.004 0.000 0.951 170 S CB 0.072 63.274 63.200 0.003 0.000 0.759 170 S HN 0.457 nan 8.310 nan 0.000 0.523 171 G N -0.736 108.063 108.800 -0.002 0.000 3.277 171 G HA2 0.166 4.126 3.960 -0.000 0.000 0.243 171 G HA3 0.166 4.126 3.960 -0.000 0.000 0.243 171 G C 0.664 175.566 174.900 0.003 0.000 1.107 171 G CA -0.156 44.935 45.100 -0.016 0.000 0.771 171 G HN 0.438 nan 8.290 nan 0.000 0.544 172 Y N 1.475 121.730 120.300 -0.076 0.000 2.114 172 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 172 Y C 2.562 178.421 175.900 -0.069 0.000 1.165 172 Y CA 1.872 59.928 58.100 -0.074 0.000 1.148 172 Y CB -0.244 38.172 38.460 -0.072 0.000 0.972 172 Y HN 0.047 nan 8.280 nan 0.000 0.504 173 V N -0.945 118.896 119.914 -0.123 0.000 2.392 173 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 173 V C 2.330 178.293 176.094 -0.218 0.000 1.059 173 V CA 1.755 63.937 62.300 -0.196 0.000 1.051 173 V CB -0.824 30.964 31.823 -0.059 0.000 0.658 173 V HN 0.366 nan 8.190 nan 0.000 0.455 174 V N -0.435 119.379 119.914 -0.167 0.000 2.453 174 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 174 V C 2.527 178.494 176.094 -0.211 0.000 1.048 174 V CA 1.644 63.841 62.300 -0.173 0.000 1.049 174 V CB -0.714 31.036 31.823 -0.120 0.000 0.672 174 V HN 0.459 nan 8.190 nan 0.000 0.457 175 R N -0.668 119.701 120.500 -0.217 0.000 2.120 175 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 175 R C 2.164 178.325 176.300 -0.230 0.000 1.123 175 R CA 1.170 57.148 56.100 -0.203 0.000 0.975 175 R CB -0.355 29.837 30.300 -0.180 0.000 0.866 175 R HN 0.321 nan 8.270 nan 0.000 0.446 176 L N 0.313 121.327 121.223 -0.349 0.000 2.068 176 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 176 L C 2.324 179.108 176.870 -0.142 0.000 1.076 176 L CA 1.685 56.357 54.840 -0.280 0.000 0.753 176 L CB -0.702 41.090 42.059 -0.446 0.000 0.910 176 L HN 0.084 nan 8.230 nan 0.000 0.439 177 A N -0.732 121.972 122.820 -0.192 0.000 1.883 177 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 177 A C 2.208 179.633 177.584 -0.263 0.000 1.186 177 A CA 1.800 53.723 52.037 -0.190 0.000 0.624 177 A CB -0.515 18.361 19.000 -0.206 0.000 0.822 177 A HN 0.428 nan 8.150 nan 0.000 0.444 178 K N -2.107 118.089 120.400 -0.339 0.000 2.515 178 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 178 K C 1.241 177.778 176.600 -0.105 0.000 1.038 178 K CA 0.895 56.948 56.287 -0.390 0.000 0.967 178 K CB -0.117 32.165 32.500 -0.364 0.000 0.780 178 K HN 0.662 nan 8.250 nan 0.000 0.483 179 Y N 1.043 121.243 120.300 -0.166 0.000 2.478 179 Y HA -0.013 4.537 4.550 -0.000 0.000 0.261 179 Y C 1.010 176.868 175.900 -0.070 0.000 1.127 179 Y CA 0.487 58.532 58.100 -0.093 0.000 1.288 179 Y CB 0.744 39.161 38.460 -0.072 0.000 1.084 179 Y HN -0.080 nan 8.280 nan 0.000 0.530 180 T N -2.309 112.182 114.554 -0.105 0.000 3.393 180 T HA 0.576 4.926 4.350 -0.000 0.000 0.255 180 T C 0.713 175.343 174.700 -0.117 0.000 1.008 180 T CA -0.153 61.858 62.100 -0.148 0.000 1.053 180 T CB -0.282 68.529 68.868 -0.095 0.000 1.120 180 T HN 0.453 nan 8.240 nan 0.000 0.538 181 A N 0.748 123.526 122.820 -0.070 0.000 2.783 181 A HA -0.238 4.082 4.320 -0.000 0.000 0.292 181 A C 0.863 178.578 177.584 0.219 0.000 1.495 181 A CA 1.116 53.189 52.037 0.060 0.000 0.787 181 A CB -2.794 16.191 19.000 -0.025 0.000 1.017 181 A HN 1.291 nan 8.150 nan 0.000 0.516 182 Y N -2.848 117.404 120.300 -0.079 0.000 4.929 182 Y HA -0.285 4.265 4.550 -0.000 0.000 0.252 182 Y C 1.231 177.093 175.900 -0.063 0.000 0.950 182 Y CA 1.805 59.867 58.100 -0.062 0.000 1.935 182 Y CB -2.393 36.035 38.460 -0.053 0.000 1.440 182 Y HN 1.665 nan 8.280 nan 0.000 0.567 183 S N 0.098 115.808 115.700 0.016 0.000 2.608 183 S HA 0.664 5.134 4.470 -0.000 0.000 0.261 183 S C 1.184 175.774 174.600 -0.018 0.000 1.314 183 S CA -0.214 57.972 58.200 -0.023 0.000 0.992 183 S CB 1.851 64.969 63.200 -0.137 0.000 0.935 183 S HN 0.732 nan 8.310 nan 0.000 0.564 184 A N 0.782 123.608 122.820 0.010 0.000 2.423 184 A HA 0.400 4.720 4.320 -0.000 0.000 0.246 184 A C 0.561 178.172 177.584 0.045 0.000 1.278 184 A CA -0.549 51.499 52.037 0.018 0.000 0.903 184 A CB -0.713 18.311 19.000 0.040 0.000 0.997 184 A HN 0.777 nan 8.150 nan 0.000 0.510 185 L N 1.306 122.567 121.223 0.063 0.000 2.584 185 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 185 L C 1.074 178.015 176.870 0.118 0.000 1.195 185 L CA -0.022 54.926 54.840 0.181 0.000 0.920 185 L CB -0.025 42.128 42.059 0.157 0.000 1.173 185 L HN 0.428 nan 8.230 nan 0.000 0.489 186 N N 3.575 122.284 118.700 0.015 0.000 2.878 186 N HA 0.064 4.804 4.740 -0.000 0.000 0.282 186 N C -1.370 173.753 175.510 -0.645 0.000 1.284 186 N CA -0.064 52.809 53.050 -0.294 0.000 1.053 186 N CB 0.038 38.292 38.487 -0.388 0.000 1.382 186 N HN 0.382 nan 8.380 nan 0.000 0.529 187 Y N -0.974 119.344 120.300 0.030 0.000 2.534 187 Y HA 0.192 4.742 4.550 -0.000 0.000 0.345 187 Y C -0.564 175.381 175.900 0.074 0.000 1.031 187 Y CA -1.403 56.729 58.100 0.053 0.000 1.022 187 Y CB 1.274 39.783 38.460 0.082 0.000 1.292 187 Y HN 0.003 nan 8.280 nan 0.000 0.459 188 D N 4.271 124.798 120.400 0.211 0.000 2.443 188 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 188 D C -1.836 174.600 176.300 0.227 0.000 1.097 188 D CA -2.646 51.469 54.000 0.190 0.000 0.865 188 D CB 1.415 42.282 40.800 0.111 0.000 1.034 188 D HN 0.170 nan 8.370 nan 0.000 0.511 189 P HA -0.135 nan 4.420 nan 0.000 0.222 189 P C 1.410 178.928 177.300 0.362 0.000 1.147 189 P CA 0.421 63.773 63.100 0.420 0.000 0.790 189 P CB 0.077 32.033 31.700 0.427 0.000 0.780 190 F N 2.603 122.709 119.950 0.260 0.000 2.060 190 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 190 F C 2.354 178.180 175.800 0.043 0.000 1.120 190 F CA 2.630 60.720 58.000 0.150 0.000 1.205 190 F CB -1.290 37.728 39.000 0.031 0.000 0.986 190 F HN -0.054 nan 8.300 nan 0.000 0.470 191 T N -1.120 113.307 114.554 -0.210 0.000 2.788 191 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 191 T C 2.013 176.523 174.700 -0.317 0.000 1.044 191 T CA 1.769 63.686 62.100 -0.305 0.000 1.139 191 T CB -0.676 68.164 68.868 -0.048 0.000 0.867 191 T HN 0.410 nan 8.240 nan 0.000 0.454 192 M N -0.310 119.107 119.600 -0.305 0.000 2.156 192 M HA 0.179 4.658 4.480 -0.000 0.000 0.264 192 M C 1.384 177.262 176.300 -0.703 0.000 1.067 192 M CA 1.637 56.599 55.300 -0.565 0.000 1.131 192 M CB -0.136 31.974 32.600 -0.817 0.000 1.368 192 M HN 0.289 nan 8.290 nan 0.000 0.416 193 F N -1.693 118.181 119.950 -0.127 0.000 2.747 193 F HA 0.226 4.753 4.527 -0.000 0.000 0.305 193 F C 1.635 177.319 175.800 -0.193 0.000 1.065 193 F CA 0.127 58.049 58.000 -0.130 0.000 1.230 193 F CB 0.042 38.998 39.000 -0.074 0.000 1.027 193 F HN -0.105 nan 8.300 nan 0.000 0.607 194 L N -0.678 120.463 121.223 -0.136 0.000 2.515 194 L HA 0.292 4.632 4.340 -0.000 0.000 0.223 194 L C 2.444 179.079 176.870 -0.392 0.000 1.079 194 L CA 0.719 55.428 54.840 -0.217 0.000 0.857 194 L CB -0.551 41.475 42.059 -0.054 0.000 1.050 194 L HN 0.085 nan 8.230 nan 0.000 0.476 195 A N 1.259 123.652 122.820 -0.712 0.000 1.933 195 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 195 A C 0.833 178.284 177.584 -0.223 0.000 1.175 195 A CA 1.923 53.643 52.037 -0.528 0.000 0.628 195 A CB -0.506 18.159 19.000 -0.559 0.000 0.814 195 A HN 0.683 nan 8.150 nan 0.000 0.444 196 N N -2.283 116.300 118.700 -0.194 0.000 3.344 196 N HA 0.324 5.063 4.740 -0.000 0.000 0.296 196 N C -1.156 174.303 175.510 -0.086 0.000 1.571 196 N CA -0.101 52.884 53.050 -0.108 0.000 0.844 196 N CB 0.219 38.653 38.487 -0.088 0.000 1.718 196 N HN -0.032 nan 8.380 nan 0.000 0.589 197 D N -1.360 119.008 120.400 -0.054 0.000 2.491 197 D HA 0.170 4.809 4.640 -0.000 0.000 0.228 197 D C 0.095 176.382 176.300 -0.022 0.000 1.183 197 D CA -0.168 53.810 54.000 -0.036 0.000 0.827 197 D CB 0.052 40.836 40.800 -0.025 0.000 0.989 197 D HN 0.559 nan 8.370 nan 0.000 0.494 198 K N -0.002 120.376 120.400 -0.036 0.000 2.228 198 K HA 0.071 4.390 4.320 -0.000 0.000 0.202 198 K C 0.827 177.419 176.600 -0.014 0.000 1.051 198 K CA 0.522 56.790 56.287 -0.031 0.000 0.960 198 K CB 0.425 32.893 32.500 -0.054 0.000 0.743 198 K HN 0.091 nan 8.250 nan 0.000 0.458 199 R N 0.673 121.175 120.500 0.002 0.000 2.787 199 R HA 0.208 4.548 4.340 -0.000 0.000 0.271 199 R C -0.584 175.817 176.300 0.168 0.000 0.993 199 R CA -0.836 55.303 56.100 0.065 0.000 0.993 199 R CB 1.332 31.619 30.300 -0.021 0.000 1.155 199 R HN -0.148 nan 8.270 nan 0.000 0.486 200 Q N 0.968 120.876 119.800 0.180 0.000 2.271 200 Q HA 0.184 4.524 4.340 -0.000 0.000 0.258 200 Q C 0.027 176.132 176.000 0.174 0.000 0.936 200 Q CA -0.164 55.727 55.803 0.147 0.000 0.909 200 Q CB 1.899 30.698 28.738 0.102 0.000 1.253 200 Q HN 0.512 nan 8.270 nan 0.000 0.440 201 V N 3.549 123.482 119.914 0.031 0.000 2.379 201 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 201 V C 0.681 176.731 176.094 -0.074 0.000 1.044 201 V CA 1.172 63.356 62.300 -0.194 0.000 1.036 201 V CB -0.451 31.208 31.823 -0.272 0.000 0.664 201 V HN 0.700 nan 8.190 nan 0.000 0.453 202 R N 0.581 121.096 120.500 0.025 0.000 2.522 202 R HA 0.171 4.511 4.340 -0.000 0.000 0.284 202 R C 0.569 176.893 176.300 0.040 0.000 1.032 202 R CA 0.594 56.724 56.100 0.050 0.000 1.049 202 R CB 0.643 31.008 30.300 0.108 0.000 0.956 202 R HN 0.389 nan 8.270 nan 0.000 0.422 203 V N -0.692 119.233 119.914 0.019 0.000 3.382 203 V HA 0.173 4.292 4.120 -0.000 0.000 0.296 203 V C 0.145 176.245 176.094 0.011 0.000 1.529 203 V CA -0.410 61.900 62.300 0.017 0.000 1.048 203 V CB 0.805 32.628 31.823 0.001 0.000 0.878 203 V HN 0.282 nan 8.190 nan 0.000 0.442 204 V N 2.872 122.795 119.914 0.015 0.000 2.465 204 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 204 V C -1.952 174.158 176.094 0.027 0.000 1.045 204 V CA -1.399 60.910 62.300 0.014 0.000 0.938 204 V CB 0.819 32.652 31.823 0.017 0.000 0.986 204 V HN 0.347 nan 8.190 nan 0.000 0.467 205 P HA 0.142 nan 4.420 nan 0.000 0.269 205 P C 0.116 177.431 177.300 0.026 0.000 1.209 205 P CA -0.175 62.938 63.100 0.022 0.000 0.776 205 P CB 0.423 32.131 31.700 0.014 0.000 0.876 206 Q N 0.187 120.005 119.800 0.030 0.000 2.220 206 Q HA 0.116 4.456 4.340 -0.000 0.000 0.205 206 Q C 0.257 176.269 176.000 0.021 0.000 0.865 206 Q CA 0.394 56.216 55.803 0.032 0.000 0.960 206 Q CB 0.123 28.886 28.738 0.042 0.000 1.097 206 Q HN 0.623 nan 8.270 nan 0.000 0.493 207 T N -5.095 109.468 114.554 0.015 0.000 2.906 207 T HA 0.686 5.035 4.350 -0.000 0.000 0.295 207 T C 0.902 175.605 174.700 0.005 0.000 1.061 207 T CA -0.224 61.882 62.100 0.010 0.000 1.000 207 T CB 1.903 70.777 68.868 0.009 0.000 1.103 207 T HN -0.080 nan 8.240 nan 0.000 0.486 208 A N 1.866 124.688 122.820 0.002 0.000 1.877 208 A HA 0.279 4.599 4.320 -0.000 0.000 0.216 208 A C 1.027 178.610 177.584 -0.001 0.000 1.186 208 A CA 0.756 52.792 52.037 -0.002 0.000 0.620 208 A CB -0.793 18.205 19.000 -0.004 0.000 0.822 208 A HN 0.788 nan 8.150 nan 0.000 0.443 209 L N -0.528 120.696 121.223 0.001 0.000 2.375 209 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 209 L C -2.527 174.346 176.870 0.004 0.000 1.058 209 L CA -2.272 52.569 54.840 0.002 0.000 0.803 209 L CB 0.655 42.715 42.059 0.002 0.000 1.212 209 L HN -0.006 nan 8.230 nan 0.000 0.451 210 P HA 0.127 nan 4.420 nan 0.000 0.276 210 P C -0.651 176.653 177.300 0.008 0.000 1.253 210 P CA -0.458 62.646 63.100 0.007 0.000 0.766 210 P CB 0.626 32.330 31.700 0.007 0.000 0.845 211 L N 5.872 127.101 121.223 0.009 0.000 2.410 211 L HA 0.082 4.422 4.340 -0.000 0.000 0.273 211 L C -0.331 176.544 176.870 0.009 0.000 1.144 211 L CA -0.009 54.837 54.840 0.009 0.000 0.863 211 L CB 0.298 42.364 42.059 0.011 0.000 1.140 211 L HN 0.094 nan 8.230 nan 0.000 0.463 212 V N 6.823 126.742 119.914 0.008 0.000 2.485 212 V HA 0.426 4.545 4.120 -0.000 0.000 0.287 212 V C 1.240 177.339 176.094 0.009 0.000 1.022 212 V CA 1.130 63.434 62.300 0.008 0.000 1.067 212 V CB 0.064 31.891 31.823 0.007 0.000 0.967 212 V HN 1.105 nan 8.190 nan 0.000 0.479 213 G N 3.776 112.582 108.800 0.010 0.000 2.336 213 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.194 213 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.194 213 G C 0.369 175.276 174.900 0.012 0.000 0.999 213 G CA 0.447 45.553 45.100 0.010 0.000 0.669 213 G HN 1.607 nan 8.290 nan 0.000 0.482 214 V N -2.638 117.284 119.914 0.013 0.000 3.440 214 V HA 0.608 4.727 4.120 -0.000 0.000 0.301 214 V C 0.934 177.038 176.094 0.016 0.000 1.555 214 V CA 1.159 63.468 62.300 0.015 0.000 1.095 214 V CB 0.515 32.348 31.823 0.017 0.000 0.936 214 V HN 0.393 nan 8.190 nan 0.000 0.452 215 S N 1.197 116.906 115.700 0.014 0.000 2.650 215 S HA 0.506 4.976 4.470 -0.000 0.000 0.240 215 S C 0.223 174.832 174.600 0.014 0.000 1.007 215 S CA -0.458 57.751 58.200 0.014 0.000 0.984 215 S CB 0.203 63.410 63.200 0.012 0.000 0.910 215 S HN 0.499 nan 8.310 nan 0.000 0.509 216 R N 0.904 121.413 120.500 0.014 0.000 2.621 216 R HA 0.583 4.922 4.340 -0.000 0.000 0.284 216 R C 0.779 177.088 176.300 0.015 0.000 0.998 216 R CA 0.103 56.212 56.100 0.014 0.000 0.895 216 R CB 1.129 31.436 30.300 0.012 0.000 1.195 216 R HN 0.300 nan 8.270 nan 0.000 0.450 217 G N 2.898 111.708 108.800 0.016 0.000 2.611 217 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.301 217 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.301 217 G C 0.608 175.518 174.900 0.017 0.000 1.233 217 G CA 0.630 45.740 45.100 0.016 0.000 0.993 217 G HN 0.617 nan 8.290 nan 0.000 0.553 218 K N 1.369 121.778 120.400 0.015 0.000 2.515 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 218 K C 2.271 178.880 176.600 0.016 0.000 1.038 218 K CA 1.383 57.680 56.287 0.016 0.000 0.967 218 K CB -0.092 32.416 32.500 0.013 0.000 0.780 218 K HN 0.674 nan 8.250 nan 0.000 0.483 219 E N 0.768 120.978 120.200 0.016 0.000 2.208 219 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 219 E C 0.208 176.820 176.600 0.020 0.000 0.988 219 E CA 0.533 56.943 56.400 0.016 0.000 0.828 219 E CB 0.088 29.797 29.700 0.015 0.000 0.763 219 E HN 0.241 nan 8.360 nan 0.000 0.478 220 R N 1.417 121.930 120.500 0.021 0.000 2.490 220 R HA 0.313 4.653 4.340 -0.000 0.000 0.278 220 R C -0.004 176.314 176.300 0.029 0.000 1.069 220 R CA -0.398 55.717 56.100 0.025 0.000 1.080 220 R CB 0.802 31.117 30.300 0.026 0.000 1.030 220 R HN -0.054 nan 8.270 nan 0.000 0.491 221 R N 2.665 123.184 120.500 0.033 0.000 2.490 221 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 221 R C -1.837 174.490 176.300 0.045 0.000 1.077 221 R CA -1.414 54.709 56.100 0.038 0.000 1.065 221 R CB 0.137 30.462 30.300 0.042 0.000 1.003 221 R HN 0.468 nan 8.270 nan 0.000 0.470 222 P HA -0.053 nan 4.420 nan 0.000 0.272 222 P C 0.327 177.678 177.300 0.085 0.000 1.230 222 P CA -0.288 62.849 63.100 0.063 0.000 0.788 222 P CB 0.701 32.437 31.700 0.061 0.000 0.949 223 L N 2.630 123.923 121.223 0.117 0.000 2.353 223 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 223 L C 2.371 179.410 176.870 0.282 0.000 1.133 223 L CA 2.105 57.049 54.840 0.173 0.000 0.798 223 L CB -1.293 40.897 42.059 0.219 0.000 0.922 223 L HN 0.470 nan 8.230 nan 0.000 0.445 224 S N -1.836 113.982 115.700 0.197 0.000 2.400 224 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 224 S C 1.684 176.244 174.600 -0.068 0.000 1.025 224 S CA 1.242 59.493 58.200 0.085 0.000 0.993 224 S CB -0.701 62.567 63.200 0.114 0.000 0.808 224 S HN 0.477 nan 8.310 nan 0.000 0.478 225 D N 2.463 122.877 120.400 0.023 0.000 2.149 225 D HA 0.044 4.684 4.640 -0.000 0.000 0.198 225 D C 2.206 178.529 176.300 0.038 0.000 0.990 225 D CA 1.456 55.474 54.000 0.031 0.000 0.839 225 D CB -0.615 40.224 40.800 0.065 0.000 0.948 225 D HN 0.566 nan 8.370 nan 0.000 0.460 226 A N -0.444 122.404 122.820 0.047 0.000 1.930 226 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 226 A C 1.914 179.504 177.584 0.010 0.000 1.175 226 A CA 0.941 52.973 52.037 -0.009 0.000 0.627 226 A CB -0.893 18.067 19.000 -0.066 0.000 0.815 226 A HN 0.240 nan 8.150 nan 0.000 0.443 227 Y N 0.052 120.287 120.300 -0.109 0.000 2.145 227 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 227 Y C 2.950 178.751 175.900 -0.165 0.000 1.145 227 Y CA 1.038 59.094 58.100 -0.073 0.000 1.148 227 Y CB -0.666 37.716 38.460 -0.131 0.000 0.981 227 Y HN 0.316 nan 8.280 nan 0.000 0.507 228 A N -0.532 122.127 122.820 -0.268 0.000 1.883 228 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 228 A C 2.300 180.017 177.584 0.220 0.000 1.186 228 A CA 2.414 54.406 52.037 -0.075 0.000 0.624 228 A CB -1.309 17.647 19.000 -0.073 0.000 0.822 228 A HN 0.422 nan 8.150 nan 0.000 0.444 229 T N -0.822 113.792 114.554 0.100 0.000 2.788 229 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 229 T C 1.586 176.266 174.700 -0.033 0.000 1.044 229 T CA 1.415 63.435 62.100 -0.133 0.000 1.139 229 T CB -0.346 68.426 68.868 -0.161 0.000 0.867 229 T HN 0.455 nan 8.240 nan 0.000 0.454 230 F N 2.410 122.272 119.950 -0.146 0.000 2.186 230 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 230 F C 2.366 178.121 175.800 -0.075 0.000 1.090 230 F CA 0.448 58.353 58.000 -0.157 0.000 1.307 230 F CB -1.050 37.863 39.000 -0.145 0.000 1.019 230 F HN 0.150 nan 8.300 nan 0.000 0.489 231 A N 0.417 123.230 122.820 -0.012 0.000 1.902 231 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 231 A C 2.161 179.727 177.584 -0.031 0.000 1.181 231 A CA 1.620 53.620 52.037 -0.062 0.000 0.623 231 A CB -1.286 17.792 19.000 0.130 0.000 0.818 231 A HN 0.453 nan 8.150 nan 0.000 0.443 232 L N -0.886 120.354 121.223 0.028 0.000 2.083 232 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 232 L C 2.255 179.074 176.870 -0.084 0.000 1.083 232 L CA 1.939 56.771 54.840 -0.013 0.000 0.752 232 L CB -0.431 41.525 42.059 -0.172 0.000 0.899 232 L HN 0.307 nan 8.230 nan 0.000 0.433 233 M N -1.569 117.982 119.600 -0.081 0.000 2.254 233 M HA -0.113 4.366 4.480 -0.000 0.000 0.265 233 M C 2.150 178.411 176.300 -0.065 0.000 1.066 233 M CA 1.239 56.508 55.300 -0.052 0.000 1.123 233 M CB -0.800 31.787 32.600 -0.022 0.000 1.388 233 M HN 0.322 nan 8.290 nan 0.000 0.425 234 M N -0.543 118.978 119.600 -0.132 0.000 2.099 234 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 234 M C 2.457 178.653 176.300 -0.173 0.000 1.067 234 M CA 1.486 56.680 55.300 -0.176 0.000 1.124 234 M CB -1.438 30.971 32.600 -0.318 0.000 1.353 234 M HN 0.303 nan 8.290 nan 0.000 0.410 235 S N 0.609 116.181 115.700 -0.213 0.000 2.368 235 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 235 S C 1.951 176.399 174.600 -0.252 0.000 1.030 235 S CA 1.016 59.021 58.200 -0.324 0.000 0.999 235 S CB -0.190 62.749 63.200 -0.435 0.000 0.844 235 S HN 0.402 nan 8.310 nan 0.000 0.459 236 I N 1.023 121.494 120.570 -0.166 0.000 2.226 236 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 236 I C 2.623 178.658 176.117 -0.136 0.000 1.100 236 I CA 1.198 62.418 61.300 -0.134 0.000 1.374 236 I CB -0.470 37.481 38.000 -0.082 0.000 1.057 236 I HN 0.307 nan 8.210 nan 0.000 0.413 237 S N 0.274 115.912 115.700 -0.103 0.000 2.359 237 S HA -0.258 4.211 4.470 -0.000 0.000 0.224 237 S C 1.692 176.215 174.600 -0.128 0.000 1.035 237 S CA 1.885 60.031 58.200 -0.090 0.000 1.018 237 S CB -0.365 62.810 63.200 -0.041 0.000 0.876 237 S HN 0.470 nan 8.310 nan 0.000 0.448 238 D N 0.925 121.244 120.400 -0.135 0.000 2.144 238 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 238 D C 1.943 178.141 176.300 -0.169 0.000 0.978 238 D CA 1.012 54.931 54.000 -0.135 0.000 0.833 238 D CB -0.209 40.514 40.800 -0.129 0.000 0.961 238 D HN 0.225 nan 8.370 nan 0.000 0.470 239 S N -0.694 114.887 115.700 -0.199 0.000 2.419 239 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 239 S C 1.378 175.858 174.600 -0.199 0.000 1.016 239 S CA 0.526 58.600 58.200 -0.209 0.000 0.974 239 S CB 0.042 63.123 63.200 -0.197 0.000 0.786 239 S HN 0.227 nan 8.310 nan 0.000 0.492 240 L N 0.284 121.373 121.223 -0.223 0.000 2.640 240 L HA 0.366 4.705 4.340 -0.000 0.000 0.230 240 L C 1.278 177.996 176.870 -0.253 0.000 1.123 240 L CA 0.282 54.967 54.840 -0.259 0.000 0.900 240 L CB -0.559 41.293 42.059 -0.346 0.000 1.146 240 L HN 0.321 nan 8.230 nan 0.000 0.484 241 G N 0.213 108.892 108.800 -0.202 0.000 2.350 241 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.298 241 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.298 241 G C 0.326 175.103 174.900 -0.206 0.000 1.037 241 G CA 0.780 45.778 45.100 -0.170 0.000 1.074 241 G HN 0.372 nan 8.290 nan 0.000 0.511 242 T N -1.122 113.306 114.554 -0.210 0.000 2.671 242 T HA 0.667 5.017 4.350 -0.000 0.000 0.300 242 T C -0.104 174.542 174.700 -0.089 0.000 1.238 242 T CA 0.261 62.228 62.100 -0.222 0.000 1.020 242 T CB 1.126 69.684 68.868 -0.516 0.000 1.503 242 T HN 1.046 nan 8.240 nan 0.000 0.497 243 N N -1.076 117.619 118.700 -0.008 0.000 2.545 243 N HA 0.372 5.112 4.740 -0.000 0.000 0.289 243 N C 1.234 176.835 175.510 0.151 0.000 1.279 243 N CA -0.446 52.643 53.050 0.065 0.000 0.824 243 N CB 0.173 38.703 38.487 0.072 0.000 1.395 243 N HN 0.562 nan 8.380 nan 0.000 0.526 244 C N -1.026 118.380 119.300 0.178 0.000 2.403 244 C HA -0.171 4.288 4.460 -0.000 0.000 0.277 244 C C 2.478 177.650 174.990 0.303 0.000 1.248 244 C CA 1.581 60.765 59.018 0.275 0.000 1.762 244 C CB -1.868 26.059 27.740 0.311 0.000 2.014 244 C HN 0.942 nan 8.230 nan 0.000 0.486 245 T N -1.717 112.970 114.554 0.222 0.000 3.155 245 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 245 T C 1.288 176.093 174.700 0.175 0.000 1.160 245 T CA 0.699 62.901 62.100 0.170 0.000 1.075 245 T CB -0.660 68.277 68.868 0.114 0.000 0.921 245 T HN 0.475 nan 8.240 nan 0.000 0.533 246 F N 0.666 120.647 119.950 0.050 0.000 2.407 246 F HA 0.156 4.683 4.527 -0.000 0.000 0.299 246 F C 1.811 177.609 175.800 -0.003 0.000 1.097 246 F CA -0.214 57.799 58.000 0.021 0.000 1.422 246 F CB -0.080 38.927 39.000 0.012 0.000 1.067 246 F HN 0.327 nan 8.300 nan 0.000 0.539 247 C N -1.879 117.431 119.300 0.016 0.000 3.480 247 C HA 0.282 4.742 4.460 -0.000 0.000 0.480 247 C C 0.263 175.092 174.990 -0.268 0.000 1.410 247 C CA -0.386 58.514 59.018 -0.197 0.000 2.172 247 C CB -0.508 27.091 27.740 -0.234 0.000 3.162 247 C HN 0.148 nan 8.230 nan 0.000 0.635 248 H N 1.252 120.321 119.070 -0.002 0.000 2.621 248 H HA 0.326 4.882 4.556 -0.000 0.000 0.360 248 H C -0.962 174.313 175.328 -0.088 0.000 1.163 248 H CA -0.136 55.888 56.048 -0.040 0.000 1.194 248 H CB 1.185 31.034 29.762 0.144 0.000 1.649 248 H HN 0.100 nan 8.280 nan 0.000 0.532 249 N N 0.992 119.675 118.700 -0.028 0.000 2.485 249 N HA 0.131 4.871 4.740 -0.000 0.000 0.243 249 N C 0.617 175.928 175.510 -0.332 0.000 0.987 249 N CA -0.238 52.740 53.050 -0.119 0.000 0.940 249 N CB 1.176 39.601 38.487 -0.104 0.000 1.122 249 N HN 0.703 nan 8.380 nan 0.000 0.509 250 A N 3.486 126.029 122.820 -0.462 0.000 2.194 250 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 250 A C 1.873 179.001 177.584 -0.760 0.000 1.162 250 A CA 1.469 52.897 52.037 -1.015 0.000 0.674 250 A CB -0.566 18.069 19.000 -0.608 0.000 0.789 250 A HN 0.880 nan 8.150 nan 0.000 0.470 251 Q N -0.778 118.777 119.800 -0.407 0.000 2.152 251 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 251 Q C 0.328 176.155 176.000 -0.288 0.000 0.985 251 Q CA 1.729 57.369 55.803 -0.271 0.000 0.863 251 Q CB -0.057 28.580 28.738 -0.168 0.000 0.904 251 Q HN 0.477 nan 8.270 nan 0.000 0.422 252 T N -0.852 113.498 114.554 -0.340 0.000 3.422 252 T HA 0.266 4.616 4.350 -0.000 0.000 0.327 252 T C -0.320 174.240 174.700 -0.235 0.000 0.840 252 T CA -0.591 61.364 62.100 -0.242 0.000 1.126 252 T CB -0.271 68.520 68.868 -0.129 0.000 1.008 252 T HN 0.178 nan 8.240 nan 0.000 0.485 253 F N 2.231 122.073 119.950 -0.180 0.000 2.202 253 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 253 F C 2.556 178.254 175.800 -0.170 0.000 1.082 253 F CA 1.370 59.202 58.000 -0.281 0.000 1.313 253 F CB 0.153 38.882 39.000 -0.451 0.000 1.024 253 F HN 0.658 nan 8.300 nan 0.000 0.495 254 E N -0.172 120.055 120.200 0.046 0.000 2.435 254 E HA -0.004 4.345 4.350 -0.000 0.000 0.195 254 E C 0.315 176.896 176.600 -0.031 0.000 1.029 254 E CA 0.358 56.773 56.400 0.024 0.000 0.865 254 E CB -0.428 29.303 29.700 0.051 0.000 0.833 254 E HN 0.207 nan 8.360 nan 0.000 0.510 255 S N 0.655 116.301 115.700 -0.091 0.000 2.585 255 S HA 0.408 4.878 4.470 -0.000 0.000 0.277 255 S C -0.598 173.856 174.600 -0.244 0.000 1.241 255 S CA -0.854 57.305 58.200 -0.069 0.000 1.041 255 S CB 0.642 63.821 63.200 -0.034 0.000 0.987 255 S HN 0.253 nan 8.310 nan 0.000 0.512 256 W N 0.749 122.046 121.300 -0.005 0.000 2.312 256 W HA 0.633 5.293 4.660 -0.000 0.000 0.618 256 W C 1.369 177.869 176.519 -0.031 0.000 1.381 256 W CA 0.621 57.951 57.345 -0.025 0.000 1.158 256 W CB -0.873 28.553 29.460 -0.056 0.000 3.296 256 W HN 0.987 nan 8.180 nan 0.000 0.749 257 G N 0.713 109.667 108.800 0.256 0.000 2.591 257 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.298 257 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.298 257 G C 0.838 175.775 174.900 0.062 0.000 1.195 257 G CA 0.873 46.041 45.100 0.113 0.000 0.989 257 G HN 0.444 nan 8.290 nan 0.000 0.551 258 K N 0.785 121.197 120.400 0.020 0.000 2.486 258 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 258 K C 1.818 178.404 176.600 -0.024 0.000 1.033 258 K CA 0.925 57.208 56.287 -0.007 0.000 1.004 258 K CB -0.015 32.467 32.500 -0.031 0.000 0.798 258 K HN 0.210 nan 8.250 nan 0.000 0.495 259 K N 0.323 120.703 120.400 -0.033 0.000 2.444 259 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 259 K C 0.159 176.694 176.600 -0.108 0.000 1.024 259 K CA 0.248 56.492 56.287 -0.072 0.000 1.077 259 K CB 0.812 33.261 32.500 -0.086 0.000 0.833 259 K HN -0.120 nan 8.250 nan 0.000 0.517 260 S N 0.261 115.900 115.700 -0.102 0.000 2.569 260 S HA 0.336 4.806 4.470 -0.000 0.000 0.280 260 S C -0.293 174.257 174.600 -0.084 0.000 1.111 260 S CA -0.854 57.242 58.200 -0.173 0.000 0.887 260 S CB 2.254 65.238 63.200 -0.360 0.000 1.095 260 S HN 0.306 nan 8.310 nan 0.000 0.476 261 T N -0.551 113.929 114.554 -0.123 0.000 2.902 261 T HA 0.461 4.811 4.350 -0.000 0.000 0.280 261 T C -2.259 172.412 174.700 -0.047 0.000 0.992 261 T CA -1.879 60.160 62.100 -0.102 0.000 1.015 261 T CB 0.656 69.402 68.868 -0.204 0.000 1.044 261 T HN 0.173 nan 8.240 nan 0.000 0.520 262 P HA -0.076 nan 4.420 nan 0.000 0.218 262 P C 1.464 178.784 177.300 0.033 0.000 1.148 262 P CA 0.892 64.008 63.100 0.027 0.000 0.822 262 P CB 0.013 31.715 31.700 0.004 0.000 0.784 263 Q N -1.043 118.703 119.800 -0.089 0.000 2.170 263 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 263 Q C 2.231 178.255 176.000 0.040 0.000 0.976 263 Q CA 1.263 57.013 55.803 -0.089 0.000 0.858 263 Q CB -0.696 27.776 28.738 -0.444 0.000 0.907 263 Q HN 0.212 nan 8.270 nan 0.000 0.433 264 R N -0.276 120.230 120.500 0.009 0.000 2.092 264 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 264 R C 1.933 178.460 176.300 0.380 0.000 1.119 264 R CA 1.171 57.307 56.100 0.061 0.000 0.970 264 R CB -0.185 29.980 30.300 -0.225 0.000 0.864 264 R HN 0.295 nan 8.270 nan 0.000 0.440 265 A N 1.075 124.170 122.820 0.458 0.000 1.902 265 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 265 A C 2.111 180.035 177.584 0.568 0.000 1.181 265 A CA 1.239 53.557 52.037 0.469 0.000 0.623 265 A CB -0.445 18.739 19.000 0.307 0.000 0.818 265 A HN 0.331 nan 8.150 nan 0.000 0.443 266 I N -0.209 120.634 120.570 0.455 0.000 2.286 266 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 266 I C 2.913 179.388 176.117 0.597 0.000 1.115 266 I CA 0.991 62.585 61.300 0.491 0.000 1.392 266 I CB -0.311 37.821 38.000 0.219 0.000 1.065 266 I HN 0.360 nan 8.210 nan 0.000 0.418 267 A N 0.057 123.140 122.820 0.438 0.000 1.933 267 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 267 A C 2.094 179.872 177.584 0.324 0.000 1.175 267 A CA 1.293 53.542 52.037 0.354 0.000 0.628 267 A CB -1.095 18.037 19.000 0.219 0.000 0.814 267 A HN 0.657 nan 8.150 nan 0.000 0.444 268 W N -0.581 120.839 121.300 0.200 0.000 2.335 268 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 268 W C 1.878 178.402 176.519 0.009 0.000 1.213 268 W CA 1.938 59.322 57.345 0.065 0.000 1.274 268 W CB -0.456 28.997 29.460 -0.013 0.000 1.148 268 W HN 0.443 nan 8.180 nan 0.000 0.498 269 W N 0.192 121.791 121.300 0.497 0.000 2.374 269 W HA -0.032 4.628 4.660 -0.000 0.000 0.288 269 W C 2.590 179.089 176.519 -0.033 0.000 1.218 269 W CA 1.498 59.056 57.345 0.354 0.000 1.245 269 W CB -0.965 28.820 29.460 0.541 0.000 1.126 269 W HN 0.018 nan 8.180 nan 0.000 0.545 270 G N 0.308 109.153 108.800 0.076 0.000 2.408 270 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 270 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 270 G C 1.387 176.035 174.900 -0.420 0.000 1.150 270 G CA 1.004 45.729 45.100 -0.625 0.000 0.776 270 G HN 0.223 nan 8.290 nan 0.000 0.542 271 I N -0.034 120.357 120.570 -0.299 0.000 2.226 271 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 271 I C 2.998 178.883 176.117 -0.387 0.000 1.100 271 I CA 0.827 61.939 61.300 -0.313 0.000 1.374 271 I CB -0.096 37.707 38.000 -0.327 0.000 1.057 271 I HN 0.007 nan 8.210 nan 0.000 0.413 272 R N 0.270 120.484 120.500 -0.477 0.000 2.075 272 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 272 R C 2.243 178.135 176.300 -0.680 0.000 1.126 272 R CA 1.392 57.239 56.100 -0.421 0.000 0.963 272 R CB -0.603 29.558 30.300 -0.232 0.000 0.858 272 R HN 0.342 nan 8.270 nan 0.000 0.435 273 M N -0.137 118.807 119.600 -1.094 0.000 2.086 273 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 273 M C 1.659 177.481 176.300 -0.797 0.000 1.067 273 M CA 1.709 56.036 55.300 -1.621 0.000 1.116 273 M CB -0.022 31.804 32.600 -1.291 0.000 1.348 273 M HN 0.020 nan 8.290 nan 0.000 0.407 274 V N 0.831 120.442 119.914 -0.505 0.000 2.332 274 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 274 V C 2.348 178.333 176.094 -0.182 0.000 1.055 274 V CA 2.128 64.265 62.300 -0.271 0.000 1.038 274 V CB -0.843 30.876 31.823 -0.174 0.000 0.651 274 V HN 0.518 nan 8.190 nan 0.000 0.450 275 R N -0.168 120.213 120.500 -0.198 0.000 2.096 275 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 275 R C 2.151 178.424 176.300 -0.046 0.000 1.127 275 R CA 1.843 57.874 56.100 -0.115 0.000 0.968 275 R CB -0.475 29.753 30.300 -0.119 0.000 0.861 275 R HN 0.565 nan 8.270 nan 0.000 0.440 276 D N 0.666 121.030 120.400 -0.060 0.000 2.097 276 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 276 D C 1.857 178.275 176.300 0.197 0.000 0.989 276 D CA 1.144 55.217 54.000 0.122 0.000 0.827 276 D CB -0.016 40.939 40.800 0.257 0.000 0.966 276 D HN 0.089 nan 8.370 nan 0.000 0.456 277 L N 0.156 121.405 121.223 0.044 0.000 2.012 277 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 277 L C 2.289 179.258 176.870 0.166 0.000 1.073 277 L CA 1.148 56.041 54.840 0.090 0.000 0.748 277 L CB -0.647 41.357 42.059 -0.092 0.000 0.891 277 L HN 0.120 nan 8.230 nan 0.000 0.431 278 N N -0.104 118.645 118.700 0.082 0.000 2.106 278 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 278 N C 1.916 177.475 175.510 0.082 0.000 1.029 278 N CA 1.448 54.550 53.050 0.087 0.000 0.848 278 N CB -0.211 38.317 38.487 0.069 0.000 1.007 278 N HN 0.331 nan 8.380 nan 0.000 0.423 279 M N 0.418 120.056 119.600 0.063 0.000 2.156 279 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 279 M C 0.800 177.121 176.300 0.035 0.000 1.067 279 M CA 1.108 56.432 55.300 0.041 0.000 1.131 279 M CB -0.065 32.551 32.600 0.027 0.000 1.368 279 M HN 0.081 nan 8.290 nan 0.000 0.416 280 N N -1.434 117.305 118.700 0.065 0.000 2.282 280 N HA 0.061 4.801 4.740 -0.000 0.000 0.185 280 N C 0.588 175.904 175.510 -0.323 0.000 1.099 280 N CA 0.801 53.787 53.050 -0.106 0.000 0.878 280 N CB 0.556 38.966 38.487 -0.130 0.000 0.993 280 N HN 0.392 nan 8.380 nan 0.000 0.481 281 Y N -0.191 120.139 120.300 0.048 0.000 2.784 281 Y HA 0.319 4.869 4.550 -0.000 0.000 0.267 281 Y C 2.025 177.951 175.900 0.043 0.000 1.117 281 Y CA -0.165 57.965 58.100 0.051 0.000 1.231 281 Y CB 0.155 38.649 38.460 0.057 0.000 1.441 281 Y HN -0.192 nan 8.280 nan 0.000 0.469 282 L N -0.539 120.805 121.223 0.201 0.000 2.084 282 L HA 0.047 4.386 4.340 -0.000 0.000 0.202 282 L C 2.607 179.523 176.870 0.078 0.000 1.074 282 L CA 1.074 55.984 54.840 0.117 0.000 0.757 282 L CB -0.775 41.334 42.059 0.084 0.000 0.918 282 L HN 0.193 nan 8.230 nan 0.000 0.444 283 A N 0.872 123.734 122.820 0.070 0.000 1.892 283 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 283 A C -0.117 177.490 177.584 0.037 0.000 1.188 283 A CA 1.844 53.911 52.037 0.050 0.000 0.631 283 A CB -1.913 17.113 19.000 0.043 0.000 0.822 283 A HN 0.278 nan 8.150 nan 0.000 0.447 284 P HA -0.078 nan 4.420 nan 0.000 0.228 284 P C 1.020 178.337 177.300 0.029 0.000 1.151 284 P CA 0.635 63.745 63.100 0.018 0.000 0.770 284 P CB -0.126 31.573 31.700 -0.002 0.000 0.786 285 L N -0.211 121.039 121.223 0.045 0.000 2.465 285 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 285 L C 1.976 178.866 176.870 0.033 0.000 1.145 285 L CA 0.712 55.583 54.840 0.052 0.000 0.834 285 L CB -0.919 41.185 42.059 0.075 0.000 0.944 285 L HN 0.164 nan 8.230 nan 0.000 0.451 286 N N 1.213 119.927 118.700 0.024 0.000 2.443 286 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 286 N C 1.473 176.981 175.510 -0.004 0.000 1.037 286 N CA 1.371 54.427 53.050 0.011 0.000 0.896 286 N CB -0.144 38.354 38.487 0.018 0.000 0.959 286 N HN 0.252 nan 8.380 nan 0.000 0.442 287 A N -0.500 122.322 122.820 0.004 0.000 2.178 287 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 287 A C 1.716 179.299 177.584 -0.001 0.000 1.157 287 A CA 0.400 52.437 52.037 0.000 0.000 0.780 287 A CB -0.007 18.997 19.000 0.007 0.000 0.828 287 A HN 0.331 nan 8.150 nan 0.000 0.476 288 S N -0.795 114.909 115.700 0.006 0.000 2.559 288 S HA 0.401 4.871 4.470 -0.000 0.000 0.226 288 S C 0.229 174.805 174.600 -0.040 0.000 1.000 288 S CA -0.307 57.905 58.200 0.021 0.000 0.948 288 S CB 0.049 63.293 63.200 0.074 0.000 0.870 288 S HN 0.387 nan 8.310 nan 0.000 0.497 289 L N 2.986 124.143 121.223 -0.110 0.000 2.334 289 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 289 L C -2.280 174.391 176.870 -0.331 0.000 1.020 289 L CA -2.433 52.230 54.840 -0.294 0.000 0.812 289 L CB 0.877 42.846 42.059 -0.149 0.000 1.264 289 L HN -0.046 nan 8.230 nan 0.000 0.439 290 P HA 0.088 nan 4.420 nan 0.000 0.274 290 P C 0.109 177.312 177.300 -0.162 0.000 1.231 290 P CA -0.361 62.555 63.100 -0.307 0.000 0.790 290 P CB 1.284 32.776 31.700 -0.346 0.000 0.951 291 A N 2.793 125.554 122.820 -0.098 0.000 1.997 291 A HA -0.220 4.099 4.320 -0.000 0.000 0.221 291 A C 2.166 179.721 177.584 -0.047 0.000 1.172 291 A CA 2.427 54.428 52.037 -0.059 0.000 0.645 291 A CB -1.690 17.284 19.000 -0.044 0.000 0.813 291 A HN 0.694 nan 8.150 nan 0.000 0.454 292 S N -1.383 114.288 115.700 -0.048 0.000 2.507 292 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 292 S C 1.735 176.330 174.600 -0.008 0.000 0.988 292 S CA 0.842 59.027 58.200 -0.026 0.000 0.944 292 S CB -0.192 63.003 63.200 -0.009 0.000 0.762 292 S HN 0.509 nan 8.310 nan 0.000 0.526 293 R N 0.475 120.967 120.500 -0.015 0.000 2.265 293 R HA 0.426 4.765 4.340 -0.000 0.000 0.194 293 R C 0.541 176.896 176.300 0.092 0.000 0.931 293 R CA 0.033 56.156 56.100 0.038 0.000 1.032 293 R CB -0.473 29.829 30.300 0.003 0.000 0.980 293 R HN 0.455 nan 8.270 nan 0.000 0.497 294 L N -0.125 121.126 121.223 0.047 0.000 2.439 294 L HA 0.338 4.677 4.340 -0.000 0.000 0.261 294 L C 1.256 178.163 176.870 0.061 0.000 1.153 294 L CA -0.512 54.377 54.840 0.081 0.000 0.808 294 L CB 0.587 42.663 42.059 0.028 0.000 1.126 294 L HN 0.023 nan 8.230 nan 0.000 0.460 295 G N 0.219 109.096 108.800 0.129 0.000 2.621 295 G HA2 0.193 4.153 3.960 -0.000 0.000 0.271 295 G HA3 0.193 4.153 3.960 -0.000 0.000 0.271 295 G C 0.662 175.539 174.900 -0.039 0.000 1.236 295 G CA -0.560 44.535 45.100 -0.007 0.000 0.958 295 G HN 0.706 nan 8.290 nan 0.000 0.512 296 R N -0.852 119.600 120.500 -0.079 0.000 2.293 296 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 296 R C 1.726 178.010 176.300 -0.026 0.000 1.091 296 R CA 0.991 57.056 56.100 -0.059 0.000 1.004 296 R CB 0.057 30.314 30.300 -0.071 0.000 0.865 296 R HN 0.533 nan 8.270 nan 0.000 0.469 297 Q N -0.762 119.038 119.800 -0.000 0.000 2.188 297 Q HA 0.144 4.484 4.340 -0.000 0.000 0.212 297 Q C 0.450 176.460 176.000 0.016 0.000 0.846 297 Q CA 0.209 56.017 55.803 0.008 0.000 0.989 297 Q CB 1.423 30.172 28.738 0.019 0.000 1.114 297 Q HN 0.471 nan 8.270 nan 0.000 0.488 298 G N 2.102 110.912 108.800 0.016 0.000 2.153 298 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 298 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 298 G C -0.020 174.902 174.900 0.037 0.000 0.994 298 G CA 0.546 45.656 45.100 0.017 0.000 0.698 298 G HN 0.435 nan 8.290 nan 0.000 0.521 299 E N 0.468 120.709 120.200 0.069 0.000 2.313 299 E HA 0.696 5.046 4.350 -0.000 0.000 0.272 299 E C 0.327 176.988 176.600 0.103 0.000 1.038 299 E CA -0.105 56.345 56.400 0.084 0.000 0.863 299 E CB 1.560 31.324 29.700 0.106 0.000 1.060 299 E HN 0.949 nan 8.360 nan 0.000 0.402 300 A N 3.497 126.354 122.820 0.062 0.000 2.322 300 A HA 0.483 4.803 4.320 -0.000 0.000 0.269 300 A C -2.255 175.306 177.584 -0.039 0.000 1.094 300 A CA -1.545 50.516 52.037 0.040 0.000 0.807 300 A CB -0.133 18.885 19.000 0.030 0.000 1.047 300 A HN 0.513 nan 8.150 nan 0.000 0.487 301 P HA 0.178 nan 4.420 nan 0.000 0.266 301 P C -0.480 176.662 177.300 -0.264 0.000 1.195 301 P CA 0.363 63.195 63.100 -0.447 0.000 0.768 301 P CB 0.479 31.943 31.700 -0.394 0.000 0.838 302 Q N 0.786 120.395 119.800 -0.319 0.000 2.495 302 Q HA 0.771 5.111 4.340 -0.000 0.000 0.283 302 Q C -0.796 175.093 176.000 -0.183 0.000 1.097 302 Q CA -1.198 54.530 55.803 -0.124 0.000 0.836 302 Q CB 2.032 30.851 28.738 0.135 0.000 1.426 302 Q HN 0.421 nan 8.270 nan 0.000 0.459 303 A N 0.902 123.706 122.820 -0.028 0.000 2.306 303 A HA 0.618 4.937 4.320 -0.000 0.000 0.330 303 A C -1.057 176.587 177.584 0.100 0.000 1.146 303 A CA -0.342 51.677 52.037 -0.030 0.000 0.827 303 A CB 0.612 19.588 19.000 -0.039 0.000 1.178 303 A HN 0.750 nan 8.150 nan 0.000 0.490 304 D N -0.748 119.684 120.400 0.053 0.000 2.801 304 D HA 0.296 4.936 4.640 -0.000 0.000 0.277 304 D C 0.813 177.146 176.300 0.056 0.000 1.125 304 D CA -0.025 54.061 54.000 0.143 0.000 1.102 304 D CB 0.126 41.058 40.800 0.219 0.000 1.400 304 D HN 0.252 nan 8.370 nan 0.000 0.601 305 C N -0.791 118.534 119.300 0.043 0.000 2.440 305 C HA 0.053 4.513 4.460 -0.000 0.000 0.278 305 C C 2.523 177.542 174.990 0.047 0.000 1.295 305 C CA 0.833 59.868 59.018 0.029 0.000 1.738 305 C CB -1.138 26.565 27.740 -0.063 0.000 1.987 305 C HN 0.621 nan 8.230 nan 0.000 0.492 306 R N 1.039 121.518 120.500 -0.036 0.000 2.120 306 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 306 R C 1.986 178.221 176.300 -0.109 0.000 1.123 306 R CA 1.765 57.788 56.100 -0.128 0.000 0.975 306 R CB -0.478 29.685 30.300 -0.228 0.000 0.866 306 R HN 0.511 nan 8.270 nan 0.000 0.446 307 T N -0.355 114.182 114.554 -0.029 0.000 2.714 307 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 307 T C 1.772 176.433 174.700 -0.066 0.000 1.036 307 T CA 1.645 63.733 62.100 -0.020 0.000 1.148 307 T CB -0.242 68.593 68.868 -0.055 0.000 0.856 307 T HN 0.433 nan 8.240 nan 0.000 0.462 308 C N -0.613 118.642 119.300 -0.075 0.000 2.469 308 C HA 0.174 4.634 4.460 -0.000 0.000 0.309 308 C C 2.574 177.438 174.990 -0.210 0.000 1.385 308 C CA -0.436 58.488 59.018 -0.157 0.000 1.890 308 C CB -0.819 26.812 27.740 -0.181 0.000 2.245 308 C HN 0.605 nan 8.230 nan 0.000 0.530 309 H N 0.940 119.937 119.070 -0.122 0.000 2.353 309 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 309 H C 0.654 175.858 175.328 -0.207 0.000 1.090 309 H CA 1.148 57.105 56.048 -0.151 0.000 1.327 309 H CB -0.384 29.296 29.762 -0.136 0.000 1.383 309 H HN 0.587 nan 8.280 nan 0.000 0.508 310 Q N -0.750 118.954 119.800 -0.160 0.000 2.439 310 Q HA -0.228 4.112 4.340 -0.000 0.000 0.325 310 Q C 0.779 176.638 176.000 -0.234 0.000 1.372 310 Q CA 0.298 55.908 55.803 -0.321 0.000 0.909 310 Q CB -1.759 26.860 28.738 -0.198 0.000 1.167 310 Q HN 0.848 nan 8.270 nan 0.000 0.418 311 G N -2.237 106.438 108.800 -0.208 0.000 2.143 311 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 311 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 311 G C 0.033 174.825 174.900 -0.181 0.000 0.981 311 G CA 0.001 44.999 45.100 -0.171 0.000 0.665 311 G HN 0.475 nan 8.290 nan 0.000 0.528 312 V N 0.418 120.210 119.914 -0.203 0.000 2.709 312 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 312 V C 1.633 177.622 176.094 -0.175 0.000 1.062 312 V CA 0.136 62.233 62.300 -0.339 0.000 0.901 312 V CB 1.540 32.974 31.823 -0.649 0.000 1.003 312 V HN 0.634 nan 8.190 nan 0.000 0.425 313 T N 0.293 114.694 114.554 -0.255 0.000 2.849 313 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 313 T C 0.568 175.346 174.700 0.130 0.000 1.066 313 T CA 1.106 63.108 62.100 -0.164 0.000 1.130 313 T CB -0.084 68.562 68.868 -0.370 0.000 0.864 313 T HN 0.545 nan 8.240 nan 0.000 0.481 314 K N 1.892 122.296 120.400 0.007 0.000 2.426 314 K HA 0.436 4.756 4.320 -0.000 0.000 0.254 314 K C -3.139 173.357 176.600 -0.174 0.000 0.936 314 K CA -2.657 53.627 56.287 -0.005 0.000 0.801 314 K CB 2.292 34.795 32.500 0.004 0.000 1.139 314 K HN -0.019 nan 8.250 nan 0.000 0.424 315 P HA -0.040 nan 4.420 nan 0.000 0.262 315 P C -0.338 176.889 177.300 -0.121 0.000 1.182 315 P CA 0.213 63.129 63.100 -0.307 0.000 0.761 315 P CB 0.302 31.774 31.700 -0.380 0.000 0.795 316 L N 2.634 123.822 121.223 -0.058 0.000 3.737 316 L HA -0.254 4.086 4.340 -0.000 0.000 0.418 316 L C 0.049 177.105 176.870 0.309 0.000 1.216 316 L CA 0.156 55.095 54.840 0.165 0.000 0.915 316 L CB -2.445 39.719 42.059 0.176 0.000 1.834 316 L HN 0.454 nan 8.230 nan 0.000 0.943 317 F N -1.079 118.896 119.950 0.040 0.000 3.100 317 F HA -0.207 4.320 4.527 -0.000 0.000 0.283 317 F C 1.671 177.504 175.800 0.054 0.000 0.900 317 F CA 1.828 59.857 58.000 0.048 0.000 1.010 317 F CB -1.868 37.161 39.000 0.049 0.000 1.029 317 F HN 0.510 nan 8.300 nan 0.000 0.637 318 G N -1.583 107.300 108.800 0.138 0.000 2.175 318 G HA2 0.057 4.017 3.960 -0.000 0.000 0.244 318 G HA3 0.057 4.017 3.960 -0.000 0.000 0.244 318 G C 0.424 175.400 174.900 0.126 0.000 0.982 318 G CA -0.048 45.120 45.100 0.112 0.000 0.641 318 G HN 1.588 nan 8.290 nan 0.000 0.527 319 A N -0.249 122.678 122.820 0.178 0.000 2.520 319 A HA 0.678 4.998 4.320 -0.000 0.000 0.235 319 A C 0.752 178.439 177.584 0.172 0.000 1.065 319 A CA 1.469 53.615 52.037 0.181 0.000 0.764 319 A CB 0.688 19.863 19.000 0.292 0.000 1.002 319 A HN 1.759 nan 8.150 nan 0.000 0.502 320 S N 0.297 116.052 115.700 0.091 0.000 2.595 320 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 320 S C -0.029 174.585 174.600 0.023 0.000 1.117 320 S CA -0.811 57.437 58.200 0.080 0.000 0.873 320 S CB 1.017 64.253 63.200 0.060 0.000 1.108 320 S HN 0.639 nan 8.310 nan 0.000 0.477 321 R N 2.087 122.635 120.500 0.080 0.000 2.544 321 R HA 0.192 4.532 4.340 -0.000 0.000 0.426 321 R C 1.019 177.439 176.300 0.200 0.000 0.943 321 R CA -0.203 55.984 56.100 0.146 0.000 1.162 321 R CB -0.710 29.752 30.300 0.271 0.000 1.588 321 R HN 0.602 nan 8.270 nan 0.000 0.563 322 L N 1.778 123.074 121.223 0.122 0.000 1.990 322 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 322 L C 1.851 178.776 176.870 0.092 0.000 1.072 322 L CA 2.076 56.982 54.840 0.110 0.000 0.755 322 L CB -0.051 42.050 42.059 0.069 0.000 0.889 322 L HN 0.016 nan 8.230 nan 0.000 0.432 323 K N -0.842 119.587 120.400 0.048 0.000 2.288 323 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 323 K C 1.552 178.131 176.600 -0.035 0.000 1.048 323 K CA 1.090 57.384 56.287 0.011 0.000 0.956 323 K CB -0.168 32.330 32.500 -0.003 0.000 0.746 323 K HN 0.440 nan 8.250 nan 0.000 0.461 324 D N -0.230 120.135 120.400 -0.058 0.000 2.234 324 D HA -0.087 4.552 4.640 -0.000 0.000 0.205 324 D C -0.011 175.969 176.300 -0.533 0.000 0.962 324 D CA 1.172 54.999 54.000 -0.290 0.000 0.855 324 D CB 0.257 40.878 40.800 -0.298 0.000 0.951 324 D HN 0.212 nan 8.370 nan 0.000 0.500 325 Y N 0.023 120.382 120.300 0.098 0.000 2.584 325 Y HA 0.217 4.767 4.550 -0.000 0.000 0.358 325 Y C -1.745 174.212 175.900 0.095 0.000 1.028 325 Y CA -1.776 56.396 58.100 0.120 0.000 1.148 325 Y CB 1.445 40.044 38.460 0.232 0.000 1.126 325 Y HN -0.112 nan 8.280 nan 0.000 0.658 326 P HA -0.210 nan 4.420 nan 0.000 0.223 326 P C 0.943 178.317 177.300 0.123 0.000 1.144 326 P CA 1.412 64.578 63.100 0.109 0.000 0.783 326 P CB 0.441 32.179 31.700 0.062 0.000 0.771 327 E N 0.508 120.800 120.200 0.153 0.000 2.472 327 E HA -0.093 4.257 4.350 -0.000 0.000 0.200 327 E C 1.577 178.258 176.600 0.136 0.000 1.046 327 E CA 0.590 57.074 56.400 0.139 0.000 0.871 327 E CB -0.854 28.934 29.700 0.146 0.000 0.806 327 E HN 0.363 nan 8.360 nan 0.000 0.533 328 L N 0.400 121.717 121.223 0.157 0.000 2.607 328 L HA 0.311 4.650 4.340 -0.000 0.000 0.228 328 L C 0.829 177.757 176.870 0.097 0.000 1.123 328 L CA 0.227 55.144 54.840 0.128 0.000 0.890 328 L CB 0.090 42.236 42.059 0.145 0.000 1.103 328 L HN 0.258 nan 8.230 nan 0.000 0.468 329 G N 0.876 109.732 108.800 0.094 0.000 2.570 329 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 329 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 329 G C -3.072 171.868 174.900 0.066 0.000 1.257 329 G CA -1.125 44.019 45.100 0.072 0.000 0.846 329 G HN -0.117 nan 8.290 nan 0.000 0.627 330 P HA 0.386 nan 4.420 nan 0.000 0.276 330 P C -0.025 177.298 177.300 0.040 0.000 1.235 330 P CA -0.253 62.870 63.100 0.038 0.000 0.772 330 P CB 0.858 32.571 31.700 0.022 0.000 0.871 331 I N 3.426 124.020 120.570 0.041 0.000 2.322 331 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 331 I C 1.232 177.368 176.117 0.031 0.000 1.060 331 I CA -0.435 60.890 61.300 0.043 0.000 1.309 331 I CB -0.017 38.014 38.000 0.052 0.000 1.415 331 I HN 0.451 nan 8.210 nan 0.000 0.492 332 K N 0.000 120.417 120.400 0.028 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.299 56.287 0.020 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