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 1zjc_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYKEKLQQYA ELLVKVGMNV QPKQPVFIRS SVETLELTHL IVEEAYHCGA DATA SEQUENCE SDVRVVYSDP TLKRLKFENE SVEHFANHEI KSYDVEARMD YVKRGAANLA DATA SEQUENCE LISEDPDLMD GIDSQKLQAF QQQNARAFKG YMESVQKNQF PWVVAAFPSK DATA SEQUENCE AWAKRVYPEL SVEEAYIKFI DEVFDIVRID GNDPVENWRQ HIANLSVYAQ DATA SEQUENCE KLQQKNYHAL HYVSEGTDLT VGLAKNHIWE DATSYVNGKE QAFIANIPTE DATA SEQUENCE EVFTAPDRNR VDGYVTNKLP LSYNGTIIDQ FKLMFKDGEI IDFSAEKGEA DATA SEQUENCE VLKDLINTDE GSRRLGEVAL VPDDSPISNR NTIFYNTLFD ENAACHLAIG DATA SEQUENCE SAYAFNIQGG TEMTVEEKIA SGLNDSNVHV DFMIGSSDLT IYGIFEDGSK DATA SEQUENCE ELVFENGNWA STF 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.068 53.050 0.029 0.000 0.885 3 N CB 0.000 38.511 38.487 0.040 0.000 1.341 4 Y N 1.344 121.653 120.300 0.016 0.000 2.081 4 Y HA -0.229 4.323 4.550 0.004 0.000 0.280 4 Y C 2.518 178.442 175.900 0.039 0.000 1.163 4 Y CA 2.960 61.105 58.100 0.074 0.000 1.135 4 Y CB -0.087 38.450 38.460 0.129 0.000 0.970 4 Y HN 0.786 nan 8.280 nan 0.000 0.498 5 K N 0.487 120.886 120.400 -0.000 0.000 2.032 5 K HA -0.324 3.999 4.320 0.004 0.000 0.209 5 K C 2.175 178.681 176.600 -0.157 0.000 1.048 5 K CA 2.101 58.330 56.287 -0.097 0.000 0.927 5 K CB -0.484 32.041 32.500 0.041 0.000 0.712 5 K HN 0.602 nan 8.250 nan 0.000 0.441 6 E N 0.751 120.877 120.200 -0.123 0.000 2.058 6 E HA -0.213 4.140 4.350 0.004 0.000 0.194 6 E C 1.796 178.263 176.600 -0.223 0.000 0.997 6 E CA 1.647 57.968 56.400 -0.132 0.000 0.801 6 E CB 0.077 29.716 29.700 -0.101 0.000 0.746 6 E HN 0.324 nan 8.360 nan 0.000 0.450 7 K N -0.214 119.960 120.400 -0.376 0.000 2.155 7 K HA -0.082 4.240 4.320 0.004 0.000 0.203 7 K C 2.162 178.413 176.600 -0.582 0.000 1.052 7 K CA 0.798 56.686 56.287 -0.665 0.000 0.948 7 K CB -0.101 31.637 32.500 -1.269 0.000 0.728 7 K HN 0.128 nan 8.250 nan 0.000 0.448 8 L N 1.582 122.554 121.223 -0.418 0.000 2.017 8 L HA -0.219 4.124 4.340 0.004 0.000 0.208 8 L C 2.497 179.327 176.870 -0.066 0.000 1.073 8 L CA 1.768 56.520 54.840 -0.147 0.000 0.745 8 L CB -0.469 41.373 42.059 -0.361 0.000 0.894 8 L HN 0.111 nan 8.230 nan 0.000 0.432 9 Q N -0.587 119.147 119.800 -0.109 0.000 2.096 9 Q HA -0.253 4.089 4.340 0.004 0.000 0.204 9 Q C 2.200 178.184 176.000 -0.025 0.000 0.982 9 Q CA 1.995 57.766 55.803 -0.054 0.000 0.850 9 Q CB -0.274 28.434 28.738 -0.050 0.000 0.901 9 Q HN 0.610 nan 8.270 nan 0.000 0.422 10 Q N -1.495 118.278 119.800 -0.045 0.000 2.170 10 Q HA -0.185 4.157 4.340 0.004 0.000 0.203 10 Q C 1.707 177.767 176.000 0.099 0.000 0.976 10 Q CA 1.316 57.117 55.803 -0.003 0.000 0.858 10 Q CB -0.243 28.467 28.738 -0.048 0.000 0.907 10 Q HN 0.452 nan 8.270 nan 0.000 0.433 11 Y N 0.903 121.186 120.300 -0.029 0.000 2.200 11 Y HA -0.149 4.403 4.550 0.004 0.000 0.290 11 Y C 2.187 178.087 175.900 -0.000 0.000 1.137 11 Y CA 0.890 59.020 58.100 0.050 0.000 1.163 11 Y CB -0.658 37.912 38.460 0.184 0.000 0.988 11 Y HN 0.067 nan 8.280 nan 0.000 0.518 12 A N 0.150 122.960 122.820 -0.017 0.000 1.883 12 A HA -0.231 4.091 4.320 0.004 0.000 0.217 12 A C 2.159 179.694 177.584 -0.081 0.000 1.186 12 A CA 1.981 53.947 52.037 -0.119 0.000 0.624 12 A CB -0.773 18.186 19.000 -0.069 0.000 0.822 12 A HN 0.588 nan 8.150 nan 0.000 0.444 13 E N -0.892 119.292 120.200 -0.027 0.000 2.077 13 E HA -0.192 4.160 4.350 0.004 0.000 0.193 13 E C 1.946 178.524 176.600 -0.037 0.000 0.989 13 E CA 1.217 57.604 56.400 -0.020 0.000 0.800 13 E CB -0.246 29.452 29.700 -0.005 0.000 0.746 13 E HN 0.520 nan 8.360 nan 0.000 0.452 14 L N 0.841 122.050 121.223 -0.022 0.000 2.017 14 L HA -0.170 4.173 4.340 0.004 0.000 0.208 14 L C 2.062 178.850 176.870 -0.137 0.000 1.073 14 L CA 1.537 56.338 54.840 -0.065 0.000 0.745 14 L CB -0.259 41.816 42.059 0.028 0.000 0.894 14 L HN 0.119 nan 8.230 nan 0.000 0.432 15 L N -1.759 119.369 121.223 -0.158 0.000 2.083 15 L HA -0.202 4.140 4.340 0.004 0.000 0.209 15 L C 2.340 179.127 176.870 -0.137 0.000 1.083 15 L CA 0.976 55.700 54.840 -0.193 0.000 0.752 15 L CB -0.587 41.293 42.059 -0.299 0.000 0.899 15 L HN 0.141 nan 8.230 nan 0.000 0.433 16 V N -0.531 119.316 119.914 -0.111 0.000 2.446 16 V HA -0.160 3.962 4.120 0.004 0.000 0.244 16 V C 2.242 178.302 176.094 -0.057 0.000 1.039 16 V CA 1.520 63.774 62.300 -0.076 0.000 1.045 16 V CB -0.188 31.599 31.823 -0.060 0.000 0.681 16 V HN 0.381 nan 8.190 nan 0.000 0.459 17 K N -0.786 119.579 120.400 -0.058 0.000 2.202 17 K HA 0.095 4.417 4.320 0.004 0.000 0.201 17 K C 1.823 178.389 176.600 -0.056 0.000 1.051 17 K CA 0.688 56.950 56.287 -0.040 0.000 0.977 17 K CB 0.317 32.802 32.500 -0.026 0.000 0.792 17 K HN 0.260 nan 8.250 nan 0.000 0.469 18 V N -0.058 119.795 119.914 -0.103 0.000 2.922 18 V HA 0.046 4.168 4.120 0.004 0.000 0.242 18 V C 2.014 178.003 176.094 -0.176 0.000 1.094 18 V CA 1.507 63.719 62.300 -0.146 0.000 1.106 18 V CB 0.222 31.904 31.823 -0.235 0.000 0.799 18 V HN 0.393 nan 8.190 nan 0.000 0.474 19 G N -0.394 108.294 108.800 -0.186 0.000 2.496 19 G HA2 -0.157 3.806 3.960 0.004 0.000 0.214 19 G HA3 -0.157 3.806 3.960 0.004 0.000 0.214 19 G C 1.543 176.407 174.900 -0.060 0.000 1.234 19 G CA 0.774 45.784 45.100 -0.150 0.000 0.807 19 G HN 0.326 nan 8.290 nan 0.000 0.543 20 M N -0.386 119.180 119.600 -0.057 0.000 2.388 20 M HA 0.125 4.607 4.480 0.004 0.000 0.265 20 M C 1.013 177.298 176.300 -0.025 0.000 1.088 20 M CA 0.446 55.719 55.300 -0.046 0.000 1.134 20 M CB 0.097 32.672 32.600 -0.043 0.000 1.384 20 M HN 0.306 nan 8.290 nan 0.000 0.447 21 N N 1.258 119.945 118.700 -0.022 0.000 2.714 21 N HA -0.137 4.605 4.740 0.004 0.000 0.253 21 N C -1.130 174.382 175.510 0.004 0.000 1.024 21 N CA 0.062 53.110 53.050 -0.004 0.000 0.726 21 N CB -1.261 37.237 38.487 0.019 0.000 0.908 21 N HN 0.069 nan 8.380 nan 0.000 0.542 22 V N 1.253 121.163 119.914 -0.006 0.000 2.644 22 V HA -0.055 4.068 4.120 0.004 0.000 0.305 22 V C 0.932 177.036 176.094 0.017 0.000 1.053 22 V CA 0.516 62.816 62.300 0.001 0.000 1.186 22 V CB 0.907 32.723 31.823 -0.012 0.000 0.895 22 V HN 0.358 nan 8.190 nan 0.000 0.490 23 Q N 5.403 125.218 119.800 0.024 0.000 2.204 23 Q HA 0.446 4.789 4.340 0.004 0.000 0.254 23 Q C -2.419 173.603 176.000 0.037 0.000 0.981 23 Q CA -2.462 53.361 55.803 0.033 0.000 0.897 23 Q CB 1.159 29.920 28.738 0.037 0.000 1.273 23 Q HN 0.414 nan 8.270 nan 0.000 0.464 24 P HA 0.001 nan 4.420 nan 0.000 0.264 24 P C -0.510 176.815 177.300 0.042 0.000 1.193 24 P CA 0.515 63.641 63.100 0.044 0.000 0.763 24 P CB 0.329 32.053 31.700 0.040 0.000 0.810 25 K N -0.661 119.767 120.400 0.048 0.000 3.500 25 K HA -0.251 4.071 4.320 0.004 0.000 0.313 25 K C 0.370 176.997 176.600 0.044 0.000 1.338 25 K CA 0.707 57.022 56.287 0.047 0.000 0.963 25 K CB -1.468 31.054 32.500 0.037 0.000 1.267 25 K HN 0.572 nan 8.250 nan 0.000 0.448 26 Q N 1.658 121.484 119.800 0.043 0.000 2.304 26 Q HA 0.179 4.521 4.340 0.004 0.000 0.260 26 Q C -2.299 173.733 176.000 0.053 0.000 0.965 26 Q CA -2.033 53.796 55.803 0.043 0.000 0.898 26 Q CB 0.953 29.714 28.738 0.039 0.000 1.196 26 Q HN -0.068 nan 8.270 nan 0.000 0.402 27 P HA 0.068 nan 4.420 nan 0.000 0.274 27 P C -1.142 176.248 177.300 0.150 0.000 1.231 27 P CA -0.180 62.998 63.100 0.130 0.000 0.790 27 P CB 0.987 32.763 31.700 0.126 0.000 0.951 28 V N 2.577 122.589 119.914 0.163 0.000 2.709 28 V HA 0.451 4.573 4.120 0.004 0.000 0.308 28 V C -0.815 175.302 176.094 0.039 0.000 1.062 28 V CA -0.462 61.885 62.300 0.080 0.000 0.901 28 V CB 1.871 33.664 31.823 -0.050 0.000 1.003 28 V HN 0.470 nan 8.190 nan 0.000 0.425 29 F N 5.389 125.250 119.950 -0.147 0.000 2.499 29 F HA 0.741 5.270 4.527 0.004 0.000 0.333 29 F C -0.684 174.997 175.800 -0.198 0.000 1.138 29 F CA -0.426 57.388 58.000 -0.310 0.000 0.945 29 F CB 1.118 39.923 39.000 -0.325 0.000 1.181 29 F HN 0.340 nan 8.300 nan 0.000 0.435 30 I N 6.243 126.545 120.570 -0.446 0.000 2.433 30 I HA 0.461 4.633 4.170 0.004 0.000 0.292 30 I C -0.566 175.327 176.117 -0.374 0.000 1.001 30 I CA -0.764 60.370 61.300 -0.276 0.000 1.119 30 I CB 1.865 39.700 38.000 -0.274 0.000 1.289 30 I HN 0.479 nan 8.210 nan 0.000 0.438 31 R N 4.115 124.523 120.500 -0.154 0.000 2.265 31 R HA 0.613 4.956 4.340 0.004 0.000 0.328 31 R C -0.634 175.614 176.300 -0.087 0.000 0.969 31 R CA -0.271 55.751 56.100 -0.130 0.000 0.832 31 R CB 1.887 32.175 30.300 -0.019 0.000 1.139 31 R HN 0.625 nan 8.270 nan 0.000 0.457 32 S N 0.945 116.582 115.700 -0.104 0.000 2.806 32 S HA 0.533 5.006 4.470 0.004 0.000 0.306 32 S C -1.103 173.573 174.600 0.127 0.000 1.167 32 S CA -0.573 57.628 58.200 0.001 0.000 0.847 32 S CB 1.933 65.112 63.200 -0.036 0.000 1.216 32 S HN 0.443 nan 8.310 nan 0.000 0.532 33 S N 0.125 115.944 115.700 0.198 0.000 2.568 33 S HA 0.436 4.909 4.470 0.004 0.000 0.302 33 S C 1.067 175.788 174.600 0.202 0.000 1.082 33 S CA -0.207 58.109 58.200 0.193 0.000 1.009 33 S CB 1.180 64.459 63.200 0.131 0.000 1.069 33 S HN 1.173 nan 8.310 nan 0.000 0.500 34 V N 1.468 121.410 119.914 0.046 0.000 3.241 34 V HA 0.107 4.229 4.120 0.004 0.000 0.269 34 V C 1.244 177.292 176.094 -0.077 0.000 1.151 34 V CA 1.482 63.670 62.300 -0.187 0.000 1.158 34 V CB -1.023 30.676 31.823 -0.206 0.000 0.764 34 V HN 0.865 nan 8.190 nan 0.000 0.508 35 E N 1.529 121.742 120.200 0.022 0.000 2.479 35 E HA 0.057 4.410 4.350 0.004 0.000 0.193 35 E C 1.068 177.740 176.600 0.120 0.000 1.049 35 E CA 0.817 57.252 56.400 0.059 0.000 0.870 35 E CB 0.208 29.957 29.700 0.081 0.000 0.944 35 E HN 0.849 nan 8.360 nan 0.000 0.492 36 T N -2.136 112.482 114.554 0.107 0.000 3.483 36 T HA 0.317 4.669 4.350 0.004 0.000 0.258 36 T C 1.103 175.801 174.700 -0.004 0.000 1.013 36 T CA -0.354 61.818 62.100 0.121 0.000 1.078 36 T CB -0.371 68.600 68.868 0.171 0.000 1.111 36 T HN -0.032 nan 8.240 nan 0.000 0.538 37 L N 0.051 121.222 121.223 -0.086 0.000 2.027 37 L HA 0.030 4.372 4.340 0.004 0.000 0.206 37 L C 2.882 179.421 176.870 -0.552 0.000 1.074 37 L CA 1.607 56.245 54.840 -0.337 0.000 0.745 37 L CB -0.414 41.459 42.059 -0.310 0.000 0.898 37 L HN 0.488 nan 8.230 nan 0.000 0.433 38 E N 0.458 120.527 120.200 -0.218 0.000 2.051 38 E HA -0.269 4.084 4.350 0.004 0.000 0.192 38 E C 2.192 178.727 176.600 -0.108 0.000 0.991 38 E CA 1.249 57.588 56.400 -0.102 0.000 0.799 38 E CB 0.001 29.739 29.700 0.063 0.000 0.748 38 E HN 0.258 nan 8.360 nan 0.000 0.449 39 L N 0.698 121.827 121.223 -0.157 0.000 2.093 39 L HA -0.093 4.250 4.340 0.004 0.000 0.208 39 L C 2.202 178.988 176.870 -0.140 0.000 1.085 39 L CA 1.911 56.627 54.840 -0.208 0.000 0.755 39 L CB -0.754 41.064 42.059 -0.402 0.000 0.904 39 L HN 0.065 nan 8.230 nan 0.000 0.435 40 T N -1.179 113.301 114.554 -0.124 0.000 2.746 40 T HA -0.196 4.156 4.350 0.004 0.000 0.267 40 T C 1.644 176.366 174.700 0.037 0.000 1.039 40 T CA 1.869 63.932 62.100 -0.060 0.000 1.142 40 T CB -0.510 68.359 68.868 0.002 0.000 0.866 40 T HN 0.595 nan 8.240 nan 0.000 0.444 41 H N 0.517 119.598 119.070 0.018 0.000 2.321 41 H HA 0.046 4.605 4.556 0.004 0.000 0.300 41 H C 2.285 177.614 175.328 0.001 0.000 1.087 41 H CA 0.883 56.945 56.048 0.023 0.000 1.319 41 H CB -0.176 29.612 29.762 0.043 0.000 1.379 41 H HN 0.203 nan 8.280 nan 0.000 0.501 42 L N 0.378 121.667 121.223 0.111 0.000 2.046 42 L HA -0.180 4.162 4.340 0.004 0.000 0.208 42 L C 2.368 179.242 176.870 0.007 0.000 1.077 42 L CA 0.928 55.797 54.840 0.048 0.000 0.747 42 L CB -0.313 41.748 42.059 0.003 0.000 0.896 42 L HN 0.313 nan 8.230 nan 0.000 0.432 43 I N -0.855 119.692 120.570 -0.039 0.000 2.163 43 I HA -0.280 3.893 4.170 0.004 0.000 0.243 43 I C 2.446 178.514 176.117 -0.082 0.000 1.085 43 I CA 1.157 62.410 61.300 -0.079 0.000 1.347 43 I CB -0.274 37.653 38.000 -0.122 0.000 1.044 43 I HN 0.019 nan 8.210 nan 0.000 0.408 44 V N 0.584 120.457 119.914 -0.069 0.000 2.358 44 V HA -0.293 3.830 4.120 0.004 0.000 0.246 44 V C 2.463 178.502 176.094 -0.093 0.000 1.047 44 V CA 2.117 64.334 62.300 -0.138 0.000 1.035 44 V CB -0.624 31.154 31.823 -0.074 0.000 0.658 44 V HN 0.476 nan 8.190 nan 0.000 0.452 45 E N 0.056 120.271 120.200 0.025 0.000 2.077 45 E HA -0.293 4.059 4.350 0.004 0.000 0.193 45 E C 2.178 178.785 176.600 0.012 0.000 0.989 45 E CA 1.541 57.964 56.400 0.039 0.000 0.800 45 E CB -0.059 29.669 29.700 0.046 0.000 0.746 45 E HN 0.531 nan 8.360 nan 0.000 0.452 46 E N 0.107 120.348 120.200 0.069 0.000 2.153 46 E HA -0.110 4.242 4.350 0.004 0.000 0.194 46 E C 1.656 178.289 176.600 0.056 0.000 0.988 46 E CA 1.201 57.675 56.400 0.123 0.000 0.811 46 E CB -0.278 29.458 29.700 0.059 0.000 0.746 46 E HN 0.377 nan 8.360 nan 0.000 0.466 47 A N -0.578 122.208 122.820 -0.056 0.000 1.898 47 A HA -0.170 4.153 4.320 0.004 0.000 0.216 47 A C 1.916 179.449 177.584 -0.084 0.000 1.181 47 A CA 1.386 53.353 52.037 -0.116 0.000 0.620 47 A CB -0.831 18.024 19.000 -0.242 0.000 0.819 47 A HN 0.339 nan 8.150 nan 0.000 0.442 48 Y N -0.387 119.886 120.300 -0.045 0.000 2.242 48 Y HA -0.142 4.411 4.550 0.004 0.000 0.291 48 Y C 2.324 178.202 175.900 -0.037 0.000 1.137 48 Y CA 1.379 59.439 58.100 -0.068 0.000 1.181 48 Y CB -0.934 37.444 38.460 -0.135 0.000 0.989 48 Y HN 0.547 nan 8.280 nan 0.000 0.527 49 H N -2.754 116.405 119.070 0.148 0.000 2.456 49 H HA -0.145 4.413 4.556 0.004 0.000 0.296 49 H C 1.751 177.111 175.328 0.054 0.000 1.079 49 H CA 1.072 57.168 56.048 0.081 0.000 1.322 49 H CB -0.061 29.732 29.762 0.053 0.000 1.388 49 H HN 0.263 nan 8.280 nan 0.000 0.538 50 C N -0.033 119.362 119.300 0.158 0.000 2.576 50 C HA 0.215 4.677 4.460 0.004 0.000 0.267 50 C C 1.849 176.887 174.990 0.080 0.000 1.364 50 C CA 0.813 59.886 59.018 0.090 0.000 1.723 50 C CB -0.753 27.017 27.740 0.051 0.000 1.778 50 C HN 0.893 nan 8.230 nan 0.000 0.572 51 G N 0.324 109.186 108.800 0.102 0.000 2.141 51 G HA2 -0.041 3.921 3.960 0.004 0.000 0.231 51 G HA3 -0.041 3.921 3.960 0.004 0.000 0.231 51 G C 0.187 175.142 174.900 0.092 0.000 0.984 51 G CA 0.170 45.327 45.100 0.095 0.000 0.660 51 G HN 0.900 nan 8.290 nan 0.000 0.525 52 A N -0.310 122.555 122.820 0.076 0.000 2.520 52 A HA 0.630 4.953 4.320 0.004 0.000 0.235 52 A C 0.807 178.470 177.584 0.132 0.000 1.065 52 A CA 1.399 53.466 52.037 0.050 0.000 0.764 52 A CB 0.645 19.599 19.000 -0.077 0.000 1.002 52 A HN 1.698 nan 8.150 nan 0.000 0.502 53 S N 0.652 116.416 115.700 0.107 0.000 2.571 53 S HA 0.502 4.974 4.470 0.004 0.000 0.284 53 S C -1.164 173.511 174.600 0.125 0.000 1.128 53 S CA -0.005 58.282 58.200 0.145 0.000 0.970 53 S CB 0.777 64.036 63.200 0.098 0.000 1.039 53 S HN 1.259 nan 8.310 nan 0.000 0.485 54 D N 2.716 123.216 120.400 0.167 0.000 3.916 54 D HA -0.141 4.501 4.640 0.004 0.000 0.250 54 D C -1.194 175.229 176.300 0.205 0.000 1.058 54 D CA 0.528 54.638 54.000 0.183 0.000 1.130 54 D CB -1.110 39.771 40.800 0.135 0.000 0.913 54 D HN 0.294 nan 8.370 nan 0.000 0.418 55 V N 4.573 124.547 119.914 0.101 0.000 2.384 55 V HA 0.545 4.667 4.120 0.004 0.000 0.287 55 V C 0.822 176.862 176.094 -0.089 0.000 1.020 55 V CA -0.567 61.694 62.300 -0.065 0.000 0.850 55 V CB 1.749 33.364 31.823 -0.346 0.000 0.987 55 V HN 0.404 nan 8.190 nan 0.000 0.436 56 R N 3.514 123.857 120.500 -0.261 0.000 2.494 56 R HA 0.769 5.111 4.340 0.004 0.000 0.305 56 R C -1.671 174.268 176.300 -0.601 0.000 0.959 56 R CA -0.439 55.404 56.100 -0.428 0.000 0.864 56 R CB 2.003 31.886 30.300 -0.695 0.000 1.159 56 R HN 0.540 nan 8.270 nan 0.000 0.446 57 V N 5.048 124.655 119.914 -0.512 0.000 2.417 57 V HA 0.358 4.480 4.120 0.004 0.000 0.291 57 V C -0.477 175.232 176.094 -0.642 0.000 1.024 57 V CA -0.775 61.148 62.300 -0.629 0.000 0.861 57 V CB 1.876 33.322 31.823 -0.629 0.000 0.985 57 V HN 0.503 nan 8.190 nan 0.000 0.436 58 V N 5.571 125.097 119.914 -0.646 0.000 2.328 58 V HA 0.392 4.514 4.120 0.004 0.000 0.278 58 V C -0.827 175.093 176.094 -0.291 0.000 1.021 58 V CA -0.720 61.342 62.300 -0.397 0.000 0.838 58 V CB 0.992 32.625 31.823 -0.318 0.000 0.999 58 V HN 0.691 nan 8.190 nan 0.000 0.447 59 Y N 3.142 123.400 120.300 -0.070 0.000 2.336 59 Y HA 0.442 4.994 4.550 0.004 0.000 0.335 59 Y C 1.064 176.958 175.900 -0.010 0.000 1.046 59 Y CA -0.354 57.725 58.100 -0.036 0.000 1.198 59 Y CB 1.511 39.960 38.460 -0.018 0.000 1.182 59 Y HN 0.732 nan 8.280 nan 0.000 0.502 60 S N 1.631 117.432 115.700 0.168 0.000 2.654 60 S HA 0.539 5.011 4.470 0.004 0.000 0.283 60 S C -0.963 173.693 174.600 0.094 0.000 1.180 60 S CA -0.792 57.471 58.200 0.104 0.000 1.021 60 S CB 1.964 65.204 63.200 0.067 0.000 1.018 60 S HN 0.621 nan 8.310 nan 0.000 0.532 61 D N 0.845 121.282 120.400 0.062 0.000 2.478 61 D HA 0.341 4.983 4.640 0.004 0.000 0.240 61 D C -2.077 174.240 176.300 0.030 0.000 1.364 61 D CA -1.938 52.085 54.000 0.039 0.000 0.987 61 D CB 2.041 42.858 40.800 0.029 0.000 1.328 61 D HN 0.272 nan 8.370 nan 0.000 0.584 62 P HA -0.073 nan 4.420 nan 0.000 0.221 62 P C 1.255 178.560 177.300 0.009 0.000 1.150 62 P CA 0.731 63.836 63.100 0.007 0.000 0.800 62 P CB 0.416 32.117 31.700 0.001 0.000 0.787 63 T N 0.899 115.459 114.554 0.010 0.000 2.708 63 T HA -0.074 4.278 4.350 0.004 0.000 0.266 63 T C 1.940 176.651 174.700 0.019 0.000 1.037 63 T CA 1.094 63.199 62.100 0.009 0.000 1.146 63 T CB -0.759 68.111 68.868 0.003 0.000 0.865 63 T HN 0.080 nan 8.240 nan 0.000 0.435 64 L N 0.645 121.882 121.223 0.023 0.000 2.083 64 L HA -0.075 4.267 4.340 0.004 0.000 0.209 64 L C 2.692 179.594 176.870 0.053 0.000 1.083 64 L CA 1.357 56.215 54.840 0.030 0.000 0.752 64 L CB -0.485 41.593 42.059 0.030 0.000 0.899 64 L HN 0.239 nan 8.230 nan 0.000 0.433 65 K N 0.464 120.902 120.400 0.064 0.000 2.057 65 K HA -0.230 4.093 4.320 0.004 0.000 0.206 65 K C 2.330 179.034 176.600 0.172 0.000 1.050 65 K CA 1.167 57.523 56.287 0.115 0.000 0.935 65 K CB 0.071 32.611 32.500 0.068 0.000 0.715 65 K HN -0.031 nan 8.250 nan 0.000 0.439 66 R N 1.059 121.609 120.500 0.083 0.000 2.073 66 R HA -0.036 4.307 4.340 0.004 0.000 0.234 66 R C 2.096 178.457 176.300 0.101 0.000 1.134 66 R CA 1.465 57.611 56.100 0.076 0.000 0.952 66 R CB -0.624 29.687 30.300 0.019 0.000 0.850 66 R HN 0.258 nan 8.270 nan 0.000 0.433 67 L N 0.471 121.732 121.223 0.064 0.000 2.079 67 L HA -0.174 4.168 4.340 0.004 0.000 0.210 67 L C 2.621 179.516 176.870 0.042 0.000 1.081 67 L CA 1.798 56.662 54.840 0.041 0.000 0.752 67 L CB -0.497 41.571 42.059 0.015 0.000 0.896 67 L HN 0.274 nan 8.230 nan 0.000 0.433 68 K N 0.009 120.443 120.400 0.057 0.000 2.026 68 K HA -0.177 4.145 4.320 0.004 0.000 0.208 68 K C 2.089 178.735 176.600 0.076 0.000 1.048 68 K CA 1.621 57.910 56.287 0.002 0.000 0.929 68 K CB -0.122 32.381 32.500 0.004 0.000 0.713 68 K HN 0.074 nan 8.250 nan 0.000 0.439 69 F N 1.431 121.469 119.950 0.146 0.000 2.259 69 F HA -0.037 4.493 4.527 0.005 0.000 0.298 69 F C 2.064 177.921 175.800 0.095 0.000 1.088 69 F CA 1.059 59.140 58.000 0.135 0.000 1.358 69 F CB 0.080 39.004 39.000 -0.127 0.000 1.040 69 F HN 0.124 nan 8.300 nan 0.000 0.505 70 E N -0.248 120.061 120.200 0.183 0.000 2.150 70 E HA -0.160 4.193 4.350 0.004 0.000 0.193 70 E C 1.509 178.147 176.600 0.064 0.000 0.985 70 E CA 0.953 57.413 56.400 0.100 0.000 0.814 70 E CB -0.093 29.643 29.700 0.060 0.000 0.752 70 E HN 0.430 nan 8.360 nan 0.000 0.466 71 N N -0.207 118.511 118.700 0.030 0.000 2.348 71 N HA 0.016 4.759 4.740 0.004 0.000 0.183 71 N C 0.063 175.527 175.510 -0.076 0.000 1.094 71 N CA 0.294 53.328 53.050 -0.027 0.000 0.885 71 N CB 0.782 39.235 38.487 -0.056 0.000 1.065 71 N HN 0.043 nan 8.380 nan 0.000 0.472 72 E N 1.270 121.406 120.200 -0.106 0.000 2.248 72 E HA 0.197 4.549 4.350 0.004 0.000 0.272 72 E C 0.117 176.702 176.600 -0.026 0.000 1.008 72 E CA -0.269 55.977 56.400 -0.257 0.000 0.856 72 E CB 1.839 31.073 29.700 -0.776 0.000 1.120 72 E HN 0.092 nan 8.360 nan 0.000 0.397 73 S N -0.161 115.524 115.700 -0.024 0.000 2.645 73 S HA 0.135 4.608 4.470 0.004 0.000 0.266 73 S C 1.378 176.116 174.600 0.229 0.000 1.258 73 S CA -0.719 57.541 58.200 0.100 0.000 0.990 73 S CB 0.834 64.072 63.200 0.063 0.000 0.967 73 S HN 0.248 nan 8.310 nan 0.000 0.556 74 V N 1.226 121.280 119.914 0.232 0.000 2.332 74 V HA -0.149 3.973 4.120 0.004 0.000 0.248 74 V C 2.916 179.141 176.094 0.217 0.000 1.055 74 V CA 2.295 64.755 62.300 0.267 0.000 1.038 74 V CB -1.094 30.831 31.823 0.170 0.000 0.651 74 V HN 0.992 nan 8.190 nan 0.000 0.450 75 E N -0.112 120.174 120.200 0.144 0.000 2.110 75 E HA -0.284 4.068 4.350 0.004 0.000 0.193 75 E C 2.142 178.815 176.600 0.121 0.000 0.988 75 E CA 1.845 58.312 56.400 0.113 0.000 0.804 75 E CB -0.190 29.571 29.700 0.101 0.000 0.745 75 E HN 0.846 nan 8.360 nan 0.000 0.458 76 H N -0.704 118.368 119.070 0.003 0.000 2.319 76 H HA -0.140 4.418 4.556 0.004 0.000 0.299 76 H C 1.773 176.994 175.328 -0.180 0.000 1.092 76 H CA 2.293 58.277 56.048 -0.106 0.000 1.302 76 H CB -0.418 29.109 29.762 -0.392 0.000 1.373 76 H HN 0.095 nan 8.280 nan 0.000 0.497 77 F N 0.227 120.190 119.950 0.021 0.000 2.234 77 F HA 0.032 4.562 4.527 0.005 0.000 0.299 77 F C 2.707 178.504 175.800 -0.004 0.000 1.087 77 F CA 0.976 58.984 58.000 0.014 0.000 1.340 77 F CB -0.706 38.370 39.000 0.125 0.000 1.031 77 F HN 0.361 nan 8.300 nan 0.000 0.500 78 A N -0.512 122.381 122.820 0.122 0.000 2.016 78 A HA -0.059 4.263 4.320 0.004 0.000 0.217 78 A C 1.828 179.360 177.584 -0.086 0.000 1.162 78 A CA 1.561 53.619 52.037 0.035 0.000 0.662 78 A CB -0.280 18.744 19.000 0.040 0.000 0.812 78 A HN 0.395 nan 8.150 nan 0.000 0.450 79 N N -2.758 115.819 118.700 -0.206 0.000 2.218 79 N HA 0.063 4.805 4.740 0.004 0.000 0.224 79 N C 0.250 175.393 175.510 -0.612 0.000 1.248 79 N CA 0.179 52.974 53.050 -0.425 0.000 0.875 79 N CB 0.455 38.584 38.487 -0.597 0.000 1.165 79 N HN 0.537 nan 8.380 nan 0.000 0.485 80 H N -0.435 118.447 119.070 -0.313 0.000 3.233 80 H HA 0.200 4.758 4.556 0.004 0.000 0.263 80 H C 1.048 176.096 175.328 -0.467 0.000 1.168 80 H CA 0.171 56.005 56.048 -0.355 0.000 1.159 80 H CB 1.798 31.377 29.762 -0.305 0.000 1.593 80 H HN 0.139 nan 8.280 nan 0.000 0.580 81 E N 1.075 121.027 120.200 -0.413 0.000 2.057 81 E HA 0.026 4.378 4.350 0.004 0.000 0.190 81 E C 0.625 177.237 176.600 0.021 0.000 0.969 81 E CA 0.410 56.689 56.400 -0.200 0.000 0.812 81 E CB 0.205 29.900 29.700 -0.008 0.000 0.777 81 E HN 0.044 nan 8.360 nan 0.000 0.455 82 I N 3.224 123.810 120.570 0.027 0.000 2.452 82 I HA 0.086 4.258 4.170 0.004 0.000 0.287 82 I C -0.024 176.016 176.117 -0.127 0.000 1.079 82 I CA -0.036 61.272 61.300 0.014 0.000 1.387 82 I CB 0.335 38.326 38.000 -0.015 0.000 1.404 82 I HN 0.032 nan 8.210 nan 0.000 0.522 83 K N 4.930 125.205 120.400 -0.209 0.000 2.183 83 K HA 0.248 4.570 4.320 0.004 0.000 0.274 83 K C 1.191 177.477 176.600 -0.523 0.000 1.009 83 K CA -0.294 55.686 56.287 -0.512 0.000 0.888 83 K CB 1.478 33.400 32.500 -0.964 0.000 1.078 83 K HN 0.632 nan 8.250 nan 0.000 0.459 84 S N 1.974 117.402 115.700 -0.453 0.000 2.383 84 S HA -0.247 4.226 4.470 0.004 0.000 0.229 84 S C 1.905 176.397 174.600 -0.181 0.000 1.030 84 S CA 1.554 59.596 58.200 -0.263 0.000 1.002 84 S CB -0.840 62.281 63.200 -0.132 0.000 0.829 84 S HN 0.674 nan 8.310 nan 0.000 0.467 85 Y N 1.600 121.900 120.300 0.000 0.000 2.352 85 Y HA 0.145 4.698 4.550 0.004 0.000 0.292 85 Y C 1.724 177.659 175.900 0.058 0.000 1.136 85 Y CA 0.615 58.731 58.100 0.026 0.000 1.227 85 Y CB -0.957 37.524 38.460 0.036 0.000 0.991 85 Y HN 0.128 nan 8.280 nan 0.000 0.545 86 D N 0.693 121.100 120.400 0.011 0.000 2.149 86 D HA -0.101 4.541 4.640 0.004 0.000 0.201 86 D C 2.327 178.717 176.300 0.151 0.000 0.972 86 D CA 1.277 55.366 54.000 0.148 0.000 0.835 86 D CB -0.179 40.713 40.800 0.154 0.000 0.966 86 D HN 0.378 nan 8.370 nan 0.000 0.476 87 V N 1.187 121.068 119.914 -0.054 0.000 2.358 87 V HA -0.211 3.911 4.120 0.004 0.000 0.246 87 V C 2.475 178.536 176.094 -0.054 0.000 1.047 87 V CA 1.624 63.787 62.300 -0.229 0.000 1.035 87 V CB -0.447 31.055 31.823 -0.535 0.000 0.658 87 V HN 0.183 nan 8.190 nan 0.000 0.452 88 E N 0.244 120.439 120.200 -0.008 0.000 2.077 88 E HA -0.235 4.117 4.350 0.004 0.000 0.193 88 E C 2.257 178.915 176.600 0.097 0.000 0.989 88 E CA 1.342 57.766 56.400 0.039 0.000 0.800 88 E CB -0.239 29.502 29.700 0.068 0.000 0.746 88 E HN 0.564 nan 8.360 nan 0.000 0.452 89 A N 1.346 124.266 122.820 0.166 0.000 1.873 89 A HA -0.276 4.047 4.320 0.004 0.000 0.218 89 A C 2.180 179.896 177.584 0.219 0.000 1.193 89 A CA 2.045 54.245 52.037 0.273 0.000 0.629 89 A CB -0.696 18.504 19.000 0.334 0.000 0.826 89 A HN 0.227 nan 8.150 nan 0.000 0.447 90 R N -1.033 119.479 120.500 0.019 0.000 2.083 90 R HA -0.113 4.230 4.340 0.004 0.000 0.237 90 R C 2.069 178.232 176.300 -0.227 0.000 1.137 90 R CA 2.180 58.021 56.100 -0.432 0.000 0.951 90 R CB -0.355 29.779 30.300 -0.276 0.000 0.851 90 R HN 0.442 nan 8.270 nan 0.000 0.434 91 M N 0.535 120.106 119.600 -0.047 0.000 2.394 91 M HA -0.071 4.411 4.480 0.004 0.000 0.264 91 M C 1.455 177.736 176.300 -0.032 0.000 1.073 91 M CA 1.250 56.536 55.300 -0.024 0.000 1.111 91 M CB -0.773 31.825 32.600 -0.003 0.000 1.401 91 M HN 0.214 nan 8.290 nan 0.000 0.448 92 D N 0.046 120.451 120.400 0.007 0.000 2.097 92 D HA -0.179 4.463 4.640 0.004 0.000 0.197 92 D C 1.765 177.997 176.300 -0.114 0.000 0.984 92 D CA 1.598 55.578 54.000 -0.033 0.000 0.826 92 D CB -0.110 40.691 40.800 0.001 0.000 0.973 92 D HN 0.302 nan 8.370 nan 0.000 0.460 93 Y N 0.016 120.259 120.300 -0.095 0.000 2.181 93 Y HA -0.113 4.439 4.550 0.004 0.000 0.288 93 Y C 2.604 178.373 175.900 -0.219 0.000 1.146 93 Y CA 0.814 58.850 58.100 -0.107 0.000 1.164 93 Y CB -0.640 37.803 38.460 -0.028 0.000 0.982 93 Y HN -0.095 nan 8.280 nan 0.000 0.515 94 V N 0.380 120.167 119.914 -0.212 0.000 2.287 94 V HA -0.352 3.770 4.120 0.004 0.000 0.248 94 V C 2.387 178.378 176.094 -0.172 0.000 1.053 94 V CA 2.273 64.336 62.300 -0.395 0.000 1.027 94 V CB -0.548 31.060 31.823 -0.359 0.000 0.646 94 V HN 0.349 nan 8.190 nan 0.000 0.447 95 K N -0.037 120.304 120.400 -0.099 0.000 2.148 95 K HA -0.122 4.200 4.320 0.004 0.000 0.204 95 K C 2.011 178.583 176.600 -0.046 0.000 1.050 95 K CA 1.237 57.494 56.287 -0.050 0.000 0.942 95 K CB -0.045 32.428 32.500 -0.045 0.000 0.724 95 K HN 0.367 nan 8.250 nan 0.000 0.446 96 R N -0.665 119.788 120.500 -0.079 0.000 2.356 96 R HA 0.080 4.423 4.340 0.004 0.000 0.234 96 R C 0.481 176.764 176.300 -0.029 0.000 0.929 96 R CA 0.500 56.559 56.100 -0.068 0.000 1.084 96 R CB 0.512 30.735 30.300 -0.129 0.000 1.105 96 R HN 0.419 nan 8.270 nan 0.000 0.515 97 G N 0.969 109.760 108.800 -0.014 0.000 2.160 97 G HA2 -0.312 3.650 3.960 0.004 0.000 0.244 97 G HA3 -0.312 3.650 3.960 0.004 0.000 0.244 97 G C 0.186 175.118 174.900 0.053 0.000 1.022 97 G CA 0.072 45.199 45.100 0.045 0.000 0.741 97 G HN 0.493 nan 8.290 nan 0.000 0.508 98 A N -0.213 122.615 122.820 0.014 0.000 2.462 98 A HA 0.781 5.104 4.320 0.004 0.000 0.243 98 A C 1.059 178.702 177.584 0.098 0.000 1.076 98 A CA 0.854 52.939 52.037 0.081 0.000 0.773 98 A CB 0.500 19.617 19.000 0.196 0.000 1.010 98 A HN 2.149 nan 8.150 nan 0.000 0.493 99 A N 2.762 125.645 122.820 0.105 0.000 2.409 99 A HA 0.443 4.766 4.320 0.004 0.000 0.262 99 A C 0.390 178.064 177.584 0.151 0.000 1.113 99 A CA -0.369 51.730 52.037 0.104 0.000 0.790 99 A CB -0.056 18.963 19.000 0.032 0.000 1.046 99 A HN 0.864 nan 8.150 nan 0.000 0.496 100 N N 1.814 120.657 118.700 0.239 0.000 2.321 100 N HA 0.550 5.292 4.740 0.004 0.000 0.299 100 N C -1.915 173.743 175.510 0.248 0.000 1.048 100 N CA -0.430 52.796 53.050 0.294 0.000 0.836 100 N CB 1.614 40.379 38.487 0.463 0.000 1.269 100 N HN 0.543 nan 8.380 nan 0.000 0.486 101 L N 2.620 123.953 121.223 0.182 0.000 2.385 101 L HA 0.730 5.073 4.340 0.004 0.000 0.273 101 L C -1.178 175.766 176.870 0.123 0.000 0.990 101 L CA -0.619 54.297 54.840 0.127 0.000 0.821 101 L CB 1.573 43.647 42.059 0.024 0.000 1.279 101 L HN 0.574 nan 8.230 nan 0.000 0.412 102 A N 5.112 128.019 122.820 0.144 0.000 2.267 102 A HA 0.655 4.978 4.320 0.004 0.000 0.315 102 A C -1.320 176.312 177.584 0.080 0.000 1.297 102 A CA -0.415 51.684 52.037 0.102 0.000 0.865 102 A CB 0.652 19.727 19.000 0.126 0.000 1.165 102 A HN 0.729 nan 8.150 nan 0.000 0.513 103 L N 5.839 127.093 121.223 0.051 0.000 2.283 103 L HA 0.554 4.896 4.340 0.004 0.000 0.281 103 L C -0.155 176.769 176.870 0.089 0.000 1.033 103 L CA -0.446 54.435 54.840 0.068 0.000 0.848 103 L CB 0.465 42.544 42.059 0.033 0.000 1.226 103 L HN 0.632 nan 8.230 nan 0.000 0.429 104 I N 1.808 122.437 120.570 0.098 0.000 2.488 104 I HA 0.676 4.849 4.170 0.004 0.000 0.299 104 I C 0.218 176.406 176.117 0.117 0.000 0.984 104 I CA 0.038 61.366 61.300 0.047 0.000 1.250 104 I CB 1.833 39.811 38.000 -0.037 0.000 1.389 104 I HN 0.734 nan 8.210 nan 0.000 0.488 105 S N 1.644 117.382 115.700 0.062 0.000 3.004 105 S HA 0.177 4.650 4.470 0.004 0.000 0.244 105 S C -0.096 174.553 174.600 0.081 0.000 0.870 105 S CA -0.618 57.710 58.200 0.213 0.000 1.267 105 S CB -0.368 63.014 63.200 0.302 0.000 1.208 105 S HN 0.850 nan 8.310 nan 0.000 0.624 106 E N 1.744 121.859 120.200 -0.142 0.000 2.373 106 E HA 0.183 4.535 4.350 0.004 0.000 0.263 106 E C -0.742 175.739 176.600 -0.198 0.000 1.073 106 E CA -0.509 55.816 56.400 -0.125 0.000 0.894 106 E CB 0.557 30.166 29.700 -0.151 0.000 1.008 106 E HN 0.293 nan 8.360 nan 0.000 0.420 107 D N 3.960 124.313 120.400 -0.078 0.000 2.472 107 D HA -0.015 4.627 4.640 0.004 0.000 0.248 107 D C -1.791 174.413 176.300 -0.160 0.000 1.174 107 D CA -1.565 52.398 54.000 -0.062 0.000 0.883 107 D CB 1.126 41.912 40.800 -0.023 0.000 1.149 107 D HN 0.211 nan 8.370 nan 0.000 0.488 108 P HA -0.064 nan 4.420 nan 0.000 0.223 108 P C 0.137 177.363 177.300 -0.123 0.000 1.144 108 P CA 0.825 63.823 63.100 -0.170 0.000 0.783 108 P CB 0.360 32.007 31.700 -0.089 0.000 0.771 109 D N -2.226 118.105 120.400 -0.116 0.000 2.395 109 D HA 0.061 4.704 4.640 0.004 0.000 0.213 109 D C 1.532 177.767 176.300 -0.108 0.000 1.110 109 D CA -0.213 53.723 54.000 -0.107 0.000 0.835 109 D CB -0.363 40.377 40.800 -0.100 0.000 0.965 109 D HN -0.051 nan 8.370 nan 0.000 0.505 110 L N 0.519 121.669 121.223 -0.122 0.000 2.051 110 L HA -0.150 4.192 4.340 0.004 0.000 0.214 110 L C 1.534 178.313 176.870 -0.152 0.000 1.076 110 L CA 1.569 56.334 54.840 -0.125 0.000 0.758 110 L CB -0.235 41.737 42.059 -0.145 0.000 0.890 110 L HN 0.028 nan 8.230 nan 0.000 0.433 111 M N -0.750 118.732 119.600 -0.198 0.000 2.530 111 M HA 0.107 4.589 4.480 0.004 0.000 0.231 111 M C 0.042 176.253 176.300 -0.148 0.000 1.180 111 M CA -0.183 54.975 55.300 -0.236 0.000 0.985 111 M CB -1.309 31.081 32.600 -0.349 0.000 1.623 111 M HN 0.168 nan 8.290 nan 0.000 0.475 112 D N 0.594 120.931 120.400 -0.105 0.000 2.450 112 D HA 0.317 4.959 4.640 0.004 0.000 0.247 112 D C 1.363 177.631 176.300 -0.053 0.000 1.162 112 D CA 1.867 55.824 54.000 -0.072 0.000 0.879 112 D CB 0.559 41.322 40.800 -0.061 0.000 1.163 112 D HN 0.566 nan 8.370 nan 0.000 0.472 113 G N 3.478 112.254 108.800 -0.039 0.000 2.217 113 G HA2 -0.218 3.744 3.960 0.004 0.000 0.246 113 G HA3 -0.218 3.744 3.960 0.004 0.000 0.246 113 G C 0.346 175.237 174.900 -0.014 0.000 0.990 113 G CA 0.058 45.145 45.100 -0.022 0.000 0.627 113 G HN 0.510 nan 8.290 nan 0.000 0.522 114 I N 1.843 122.394 120.570 -0.031 0.000 2.519 114 I HA 0.291 4.463 4.170 0.004 0.000 0.287 114 I C 0.525 176.639 176.117 -0.004 0.000 1.047 114 I CA -1.229 60.064 61.300 -0.011 0.000 1.381 114 I CB 1.025 38.991 38.000 -0.055 0.000 1.417 114 I HN 0.187 nan 8.210 nan 0.000 0.540 115 D N 3.518 123.939 120.400 0.034 0.000 2.434 115 D HA -0.051 4.592 4.640 0.004 0.000 0.252 115 D C 1.294 177.611 176.300 0.029 0.000 1.185 115 D CA 0.243 54.266 54.000 0.038 0.000 0.886 115 D CB 0.971 41.810 40.800 0.066 0.000 1.148 115 D HN 0.560 nan 8.370 nan 0.000 0.483 116 S N 3.410 119.121 115.700 0.017 0.000 2.419 116 S HA -0.239 4.234 4.470 0.004 0.000 0.235 116 S C 1.513 176.134 174.600 0.035 0.000 1.019 116 S CA 0.724 58.931 58.200 0.012 0.000 0.982 116 S CB -0.202 63.006 63.200 0.013 0.000 0.789 116 S HN 0.593 nan 8.310 nan 0.000 0.490 117 Q N 1.387 121.219 119.800 0.053 0.000 2.167 117 Q HA 0.022 4.364 4.340 0.004 0.000 0.202 117 Q C 2.085 178.150 176.000 0.107 0.000 0.970 117 Q CA 1.100 56.946 55.803 0.072 0.000 0.855 117 Q CB -0.262 28.519 28.738 0.073 0.000 0.911 117 Q HN 0.708 nan 8.270 nan 0.000 0.438 118 K N 0.482 120.953 120.400 0.119 0.000 2.025 118 K HA -0.053 4.269 4.320 0.004 0.000 0.207 118 K C 2.295 178.953 176.600 0.096 0.000 1.049 118 K CA 0.823 57.196 56.287 0.144 0.000 0.933 118 K CB -0.140 32.450 32.500 0.151 0.000 0.714 118 K HN 0.126 nan 8.250 nan 0.000 0.438 119 L N 1.222 122.475 121.223 0.049 0.000 2.046 119 L HA -0.226 4.117 4.340 0.004 0.000 0.208 119 L C 2.922 179.848 176.870 0.093 0.000 1.077 119 L CA 1.346 56.192 54.840 0.010 0.000 0.747 119 L CB -0.556 41.441 42.059 -0.103 0.000 0.896 119 L HN 0.325 nan 8.230 nan 0.000 0.432 120 Q N 0.399 120.246 119.800 0.078 0.000 2.020 120 Q HA -0.251 4.092 4.340 0.004 0.000 0.202 120 Q C 2.318 178.375 176.000 0.094 0.000 0.982 120 Q CA 2.017 57.866 55.803 0.076 0.000 0.838 120 Q CB -0.114 28.659 28.738 0.058 0.000 0.899 120 Q HN 0.490 nan 8.270 nan 0.000 0.423 121 A N 0.540 123.439 122.820 0.132 0.000 1.883 121 A HA -0.216 4.106 4.320 0.004 0.000 0.217 121 A C 1.891 179.585 177.584 0.183 0.000 1.186 121 A CA 1.523 53.651 52.037 0.152 0.000 0.624 121 A CB -1.140 17.986 19.000 0.210 0.000 0.822 121 A HN 0.645 nan 8.150 nan 0.000 0.444 122 F N 0.435 120.461 119.950 0.127 0.000 2.095 122 F HA -0.211 4.318 4.527 0.004 0.000 0.298 122 F C 2.353 178.212 175.800 0.098 0.000 1.104 122 F CA 2.409 60.503 58.000 0.157 0.000 1.232 122 F CB -0.493 38.615 39.000 0.181 0.000 0.987 122 F HN 0.265 nan 8.300 nan 0.000 0.475 123 Q N 0.479 120.228 119.800 -0.086 0.000 2.167 123 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 123 Q C 2.309 178.219 176.000 -0.151 0.000 0.970 123 Q CA 1.870 57.554 55.803 -0.198 0.000 0.855 123 Q CB -0.520 28.197 28.738 -0.035 0.000 0.911 123 Q HN 0.708 nan 8.270 nan 0.000 0.438 124 Q N -0.969 118.789 119.800 -0.070 0.000 2.079 124 Q HA -0.190 4.152 4.340 0.004 0.000 0.200 124 Q C 1.775 177.724 176.000 -0.084 0.000 0.974 124 Q CA 1.329 57.101 55.803 -0.052 0.000 0.840 124 Q CB 0.083 28.811 28.738 -0.016 0.000 0.898 124 Q HN 0.284 nan 8.270 nan 0.000 0.430 125 Q N 0.212 119.946 119.800 -0.111 0.000 2.083 125 Q HA -0.115 4.227 4.340 0.004 0.000 0.198 125 Q C 1.775 177.684 176.000 -0.151 0.000 0.969 125 Q CA 1.378 57.111 55.803 -0.116 0.000 0.838 125 Q CB -0.419 28.270 28.738 -0.082 0.000 0.900 125 Q HN 0.403 nan 8.270 nan 0.000 0.436 126 N N 0.959 119.488 118.700 -0.285 0.000 2.058 126 N HA -0.138 4.605 4.740 0.004 0.000 0.191 126 N C 1.612 177.129 175.510 0.012 0.000 1.037 126 N CA 1.858 54.792 53.050 -0.193 0.000 0.848 126 N CB -0.247 37.889 38.487 -0.586 0.000 1.021 126 N HN 0.209 nan 8.380 nan 0.000 0.422 127 A N 0.451 123.236 122.820 -0.060 0.000 1.902 127 A HA -0.109 4.213 4.320 0.004 0.000 0.217 127 A C 2.288 179.882 177.584 0.017 0.000 1.181 127 A CA 1.417 53.459 52.037 0.008 0.000 0.623 127 A CB -0.523 18.471 19.000 -0.009 0.000 0.818 127 A HN 0.357 nan 8.150 nan 0.000 0.443 128 R N -0.697 119.785 120.500 -0.029 0.000 2.075 128 R HA -0.011 4.331 4.340 0.004 0.000 0.232 128 R C 2.483 178.739 176.300 -0.073 0.000 1.126 128 R CA 1.179 57.252 56.100 -0.044 0.000 0.963 128 R CB -0.429 29.835 30.300 -0.061 0.000 0.858 128 R HN 0.502 nan 8.270 nan 0.000 0.435 129 A N 0.076 122.823 122.820 -0.121 0.000 1.933 129 A HA -0.112 4.210 4.320 0.004 0.000 0.218 129 A C 1.284 178.623 177.584 -0.409 0.000 1.175 129 A CA 1.177 53.039 52.037 -0.290 0.000 0.628 129 A CB -0.245 18.515 19.000 -0.401 0.000 0.814 129 A HN 0.256 nan 8.150 nan 0.000 0.444 130 F N -1.038 118.888 119.950 -0.041 0.000 2.647 130 F HA 0.263 4.792 4.527 0.004 0.000 0.300 130 F C 1.665 177.498 175.800 0.055 0.000 1.106 130 F CA -0.033 57.971 58.000 0.007 0.000 1.313 130 F CB 0.521 39.504 39.000 -0.029 0.000 1.007 130 F HN 0.024 nan 8.300 nan 0.000 0.536 131 K N 1.081 121.544 120.400 0.104 0.000 2.097 131 K HA -0.040 4.283 4.320 0.004 0.000 0.206 131 K C 2.267 178.910 176.600 0.072 0.000 1.049 131 K CA 1.501 57.831 56.287 0.072 0.000 0.933 131 K CB -0.918 31.594 32.500 0.019 0.000 0.717 131 K HN 0.285 nan 8.250 nan 0.000 0.442 132 G N -0.460 108.377 108.800 0.062 0.000 2.446 132 G HA2 -0.315 3.647 3.960 0.004 0.000 0.217 132 G HA3 -0.315 3.647 3.960 0.004 0.000 0.217 132 G C 1.608 176.571 174.900 0.104 0.000 1.168 132 G CA 1.069 46.204 45.100 0.058 0.000 0.771 132 G HN 0.435 nan 8.290 nan 0.000 0.551 133 Y N 0.691 121.035 120.300 0.074 0.000 2.128 133 Y HA -0.139 4.413 4.550 0.004 0.000 0.284 133 Y C 2.798 178.744 175.900 0.077 0.000 1.154 133 Y CA 2.316 60.482 58.100 0.110 0.000 1.149 133 Y CB -0.220 38.354 38.460 0.189 0.000 0.976 133 Y HN 0.210 nan 8.280 nan 0.000 0.505 134 M N -0.143 119.497 119.600 0.066 0.000 2.159 134 M HA -0.225 4.257 4.480 0.004 0.000 0.263 134 M C 1.814 178.033 176.300 -0.136 0.000 1.063 134 M CA 2.056 57.309 55.300 -0.078 0.000 1.110 134 M CB -0.189 32.423 32.600 0.021 0.000 1.374 134 M HN 0.376 nan 8.290 nan 0.000 0.411 135 E N -0.401 119.764 120.200 -0.059 0.000 2.110 135 E HA -0.142 4.210 4.350 0.004 0.000 0.193 135 E C 1.933 178.506 176.600 -0.045 0.000 0.988 135 E CA 1.609 57.986 56.400 -0.039 0.000 0.804 135 E CB 0.022 29.719 29.700 -0.004 0.000 0.745 135 E HN 0.515 nan 8.360 nan 0.000 0.458 136 S N 0.301 115.967 115.700 -0.056 0.000 2.368 136 S HA -0.117 4.355 4.470 0.004 0.000 0.224 136 S C 2.206 176.699 174.600 -0.178 0.000 1.029 136 S CA 0.756 58.952 58.200 -0.008 0.000 0.988 136 S CB -0.130 63.171 63.200 0.168 0.000 0.838 136 S HN 0.056 nan 8.310 nan 0.000 0.462 137 V N 2.052 121.709 119.914 -0.429 0.000 2.287 137 V HA -0.231 3.892 4.120 0.004 0.000 0.248 137 V C 2.293 178.240 176.094 -0.245 0.000 1.053 137 V CA 1.748 63.605 62.300 -0.739 0.000 1.027 137 V CB -0.641 30.573 31.823 -1.015 0.000 0.646 137 V HN 0.525 nan 8.190 nan 0.000 0.447 138 Q N -0.818 118.931 119.800 -0.085 0.000 2.472 138 Q HA -0.044 4.298 4.340 0.004 0.000 0.208 138 Q C 1.682 177.840 176.000 0.263 0.000 0.958 138 Q CA 0.524 56.419 55.803 0.154 0.000 0.932 138 Q CB 0.038 28.783 28.738 0.012 0.000 1.007 138 Q HN 0.591 nan 8.270 nan 0.000 0.508 139 K N 0.349 120.869 120.400 0.201 0.000 2.387 139 K HA 0.070 4.393 4.320 0.004 0.000 0.198 139 K C -0.205 176.554 176.600 0.266 0.000 1.022 139 K CA -0.180 56.253 56.287 0.244 0.000 1.128 139 K CB 0.491 33.069 32.500 0.130 0.000 0.853 139 K HN 0.060 nan 8.250 nan 0.000 0.523 140 N N 2.074 120.950 118.700 0.293 0.000 2.714 140 N HA -0.243 4.500 4.740 0.004 0.000 0.252 140 N C 0.509 176.081 175.510 0.103 0.000 1.014 140 N CA 0.667 53.877 53.050 0.265 0.000 0.735 140 N CB -1.083 37.553 38.487 0.249 0.000 0.924 140 N HN 0.449 nan 8.380 nan 0.000 0.540 141 Q N -0.756 119.038 119.800 -0.011 0.000 2.436 141 Q HA -0.024 4.319 4.340 0.004 0.000 0.209 141 Q C 0.016 176.112 176.000 0.161 0.000 0.965 141 Q CA 0.822 56.680 55.803 0.091 0.000 0.910 141 Q CB 0.216 29.054 28.738 0.166 0.000 0.980 141 Q HN 0.499 nan 8.270 nan 0.000 0.491 142 F N -3.314 116.658 119.950 0.037 0.000 2.713 142 F HA 0.641 5.171 4.527 0.004 0.000 0.311 142 F C -3.043 172.575 175.800 -0.302 0.000 1.141 142 F CA -3.047 54.912 58.000 -0.068 0.000 0.939 142 F CB 0.441 39.423 39.000 -0.030 0.000 1.325 142 F HN -0.260 nan 8.300 nan 0.000 0.453 143 P HA 0.211 nan 4.420 nan 0.000 0.281 143 P C -1.326 175.677 177.300 -0.495 0.000 1.252 143 P CA 0.056 62.392 63.100 -1.273 0.000 0.778 143 P CB 0.382 31.639 31.700 -0.738 0.000 0.895 144 W N 2.329 123.215 121.300 -0.690 0.000 2.936 144 W HA 0.716 5.378 4.660 0.003 0.000 0.338 144 W C -2.157 174.402 176.519 0.066 0.000 1.121 144 W CA -1.285 56.008 57.345 -0.087 0.000 1.209 144 W CB 0.683 30.133 29.460 -0.017 0.000 1.420 144 W HN -0.019 nan 8.180 nan 0.000 0.516 145 V N 2.209 122.291 119.914 0.279 0.000 2.888 145 V HA 0.490 4.613 4.120 0.004 0.000 0.309 145 V C -0.748 175.501 176.094 0.259 0.000 1.114 145 V CA -0.925 61.455 62.300 0.133 0.000 0.940 145 V CB 1.884 33.727 31.823 0.034 0.000 1.021 145 V HN 0.429 nan 8.190 nan 0.000 0.426 146 V N 2.958 123.015 119.914 0.239 0.000 2.487 146 V HA 0.974 5.096 4.120 0.004 0.000 0.298 146 V C 0.176 176.374 176.094 0.174 0.000 1.028 146 V CA -0.051 62.385 62.300 0.228 0.000 0.860 146 V CB 1.403 33.399 31.823 0.288 0.000 0.991 146 V HN 1.175 nan 8.190 nan 0.000 0.427 147 A N 3.723 126.637 122.820 0.157 0.000 2.583 147 A HA 1.069 5.392 4.320 0.004 0.000 0.289 147 A C -0.787 176.923 177.584 0.209 0.000 1.151 147 A CA -0.166 51.995 52.037 0.208 0.000 0.695 147 A CB 1.976 21.081 19.000 0.176 0.000 1.290 147 A HN 1.586 nan 8.150 nan 0.000 0.419 148 A N -0.573 122.439 122.820 0.321 0.000 2.527 148 A HA 0.906 5.229 4.320 0.004 0.000 0.293 148 A C -1.641 176.232 177.584 0.482 0.000 1.117 148 A CA -0.415 51.807 52.037 0.307 0.000 0.723 148 A CB 1.295 20.358 19.000 0.104 0.000 1.313 148 A HN 1.862 nan 8.150 nan 0.000 0.411 149 F N 0.406 120.494 119.950 0.231 0.000 2.608 149 F HA 0.637 5.167 4.527 0.005 0.000 0.309 149 F C -2.748 173.075 175.800 0.038 0.000 1.103 149 F CA -1.974 56.081 58.000 0.092 0.000 0.954 149 F CB 2.369 41.472 39.000 0.172 0.000 1.267 149 F HN 0.323 nan 8.300 nan 0.000 0.444 150 P HA 0.163 nan 4.420 nan 0.000 0.267 150 P C -1.142 176.248 177.300 0.150 0.000 1.200 150 P CA 0.136 62.901 63.100 -0.560 0.000 0.772 150 P CB 0.711 31.871 31.700 -0.900 0.000 0.855 151 S N 1.325 117.261 115.700 0.394 0.000 2.704 151 S HA 0.410 4.882 4.470 0.004 0.000 0.305 151 S C 0.871 175.633 174.600 0.270 0.000 1.107 151 S CA -0.715 57.691 58.200 0.344 0.000 0.993 151 S CB 1.810 65.189 63.200 0.298 0.000 1.110 151 S HN 0.233 nan 8.310 nan 0.000 0.534 152 K N 0.551 120.915 120.400 -0.059 0.000 2.057 152 K HA -0.027 4.296 4.320 0.004 0.000 0.206 152 K C 2.354 179.010 176.600 0.093 0.000 1.050 152 K CA 1.311 57.535 56.287 -0.104 0.000 0.935 152 K CB -0.662 31.655 32.500 -0.305 0.000 0.715 152 K HN 0.720 nan 8.250 nan 0.000 0.439 153 A N 0.962 123.846 122.820 0.106 0.000 1.940 153 A HA -0.196 4.127 4.320 0.004 0.000 0.219 153 A C 1.868 179.599 177.584 0.245 0.000 1.176 153 A CA 1.327 53.441 52.037 0.129 0.000 0.631 153 A CB -0.719 18.335 19.000 0.089 0.000 0.814 153 A HN 0.590 nan 8.150 nan 0.000 0.446 154 W N 0.655 122.030 121.300 0.125 0.000 2.418 154 W HA 0.094 4.756 4.660 0.003 0.000 0.292 154 W C 2.309 178.956 176.519 0.214 0.000 1.213 154 W CA 1.087 58.542 57.345 0.183 0.000 1.283 154 W CB -0.646 28.979 29.460 0.275 0.000 1.119 154 W HN 0.346 nan 8.180 nan 0.000 0.542 155 A N 0.587 123.634 122.820 0.379 0.000 1.930 155 A HA -0.166 4.156 4.320 0.004 0.000 0.217 155 A C 1.944 179.611 177.584 0.139 0.000 1.175 155 A CA 2.092 54.279 52.037 0.249 0.000 0.627 155 A CB -0.717 18.557 19.000 0.457 0.000 0.815 155 A HN 0.155 nan 8.150 nan 0.000 0.443 156 K N 0.070 120.560 120.400 0.150 0.000 2.148 156 K HA -0.112 4.210 4.320 0.004 0.000 0.204 156 K C 2.010 178.632 176.600 0.036 0.000 1.050 156 K CA 1.508 57.850 56.287 0.092 0.000 0.942 156 K CB -0.272 32.270 32.500 0.070 0.000 0.724 156 K HN 0.256 nan 8.250 nan 0.000 0.446 157 R N -0.017 120.503 120.500 0.034 0.000 2.075 157 R HA 0.013 4.356 4.340 0.004 0.000 0.232 157 R C 1.905 178.156 176.300 -0.081 0.000 1.126 157 R CA 1.524 57.590 56.100 -0.056 0.000 0.963 157 R CB -0.722 29.544 30.300 -0.056 0.000 0.858 157 R HN 0.113 nan 8.270 nan 0.000 0.435 158 V N -0.651 119.173 119.914 -0.150 0.000 2.453 158 V HA -0.127 3.995 4.120 0.004 0.000 0.247 158 V C 0.283 176.002 176.094 -0.626 0.000 1.048 158 V CA 1.306 63.328 62.300 -0.463 0.000 1.049 158 V CB -0.425 30.794 31.823 -1.006 0.000 0.672 158 V HN 0.201 nan 8.190 nan 0.000 0.457 159 Y N 0.209 120.452 120.300 -0.095 0.000 2.658 159 Y HA 0.378 4.930 4.550 0.004 0.000 0.362 159 Y C -1.752 174.129 175.900 -0.032 0.000 1.017 159 Y CA -2.958 55.099 58.100 -0.071 0.000 1.134 159 Y CB 0.503 38.917 38.460 -0.076 0.000 1.144 159 Y HN 0.183 nan 8.280 nan 0.000 0.655 160 P HA -0.155 nan 4.420 nan 0.000 0.225 160 P C 1.187 178.516 177.300 0.048 0.000 1.156 160 P CA 1.233 64.358 63.100 0.042 0.000 0.787 160 P CB 0.493 32.199 31.700 0.010 0.000 0.802 161 E N 0.537 120.773 120.200 0.060 0.000 2.347 161 E HA -0.062 4.290 4.350 0.004 0.000 0.196 161 E C 0.582 177.205 176.600 0.038 0.000 1.008 161 E CA 0.411 56.837 56.400 0.043 0.000 0.852 161 E CB -0.621 29.103 29.700 0.040 0.000 0.783 161 E HN 0.289 nan 8.360 nan 0.000 0.505 162 L N 1.864 123.121 121.223 0.056 0.000 2.387 162 L HA 0.224 4.566 4.340 0.004 0.000 0.266 162 L C 0.862 177.757 176.870 0.042 0.000 1.059 162 L CA -0.773 54.089 54.840 0.036 0.000 0.801 162 L CB 1.431 43.502 42.059 0.021 0.000 1.223 162 L HN -0.002 nan 8.230 nan 0.000 0.456 163 S N -0.128 115.590 115.700 0.030 0.000 2.587 163 S HA 0.079 4.551 4.470 0.004 0.000 0.260 163 S C 1.082 175.713 174.600 0.052 0.000 1.353 163 S CA -0.788 57.431 58.200 0.033 0.000 0.995 163 S CB 1.032 64.246 63.200 0.024 0.000 0.912 163 S HN 0.340 nan 8.310 nan 0.000 0.568 164 V N 1.443 121.385 119.914 0.047 0.000 2.343 164 V HA -0.123 4.000 4.120 0.004 0.000 0.247 164 V C 2.735 178.882 176.094 0.088 0.000 1.051 164 V CA 2.059 64.395 62.300 0.059 0.000 1.036 164 V CB -0.987 30.851 31.823 0.025 0.000 0.654 164 V HN 0.833 nan 8.190 nan 0.000 0.451 165 E N -0.114 120.127 120.200 0.069 0.000 2.107 165 E HA -0.174 4.178 4.350 0.004 0.000 0.191 165 E C 2.198 178.862 176.600 0.106 0.000 0.982 165 E CA 0.904 57.363 56.400 0.098 0.000 0.809 165 E CB -0.138 29.598 29.700 0.060 0.000 0.756 165 E HN 0.698 nan 8.360 nan 0.000 0.459 166 E N 1.102 121.338 120.200 0.059 0.000 2.085 166 E HA -0.164 4.188 4.350 0.004 0.000 0.194 166 E C 2.071 178.684 176.600 0.021 0.000 0.994 166 E CA 1.135 57.548 56.400 0.022 0.000 0.801 166 E CB -0.120 29.578 29.700 -0.004 0.000 0.743 166 E HN 0.192 nan 8.360 nan 0.000 0.453 167 A N 0.789 123.657 122.820 0.080 0.000 1.883 167 A HA -0.238 4.085 4.320 0.004 0.000 0.217 167 A C 2.075 179.796 177.584 0.228 0.000 1.186 167 A CA 1.557 53.684 52.037 0.151 0.000 0.624 167 A CB -0.851 18.284 19.000 0.225 0.000 0.822 167 A HN 0.390 nan 8.150 nan 0.000 0.444 168 Y N 0.364 120.711 120.300 0.079 0.000 2.128 168 Y HA -0.217 4.335 4.550 0.004 0.000 0.284 168 Y C 1.999 177.902 175.900 0.004 0.000 1.154 168 Y CA 1.578 59.714 58.100 0.060 0.000 1.149 168 Y CB -0.398 38.078 38.460 0.027 0.000 0.976 168 Y HN 0.240 nan 8.280 nan 0.000 0.505 169 I N 0.859 121.396 120.570 -0.054 0.000 2.163 169 I HA -0.287 3.886 4.170 0.004 0.000 0.243 169 I C 2.523 178.567 176.117 -0.121 0.000 1.085 169 I CA 1.477 62.686 61.300 -0.152 0.000 1.347 169 I CB -1.269 36.692 38.000 -0.065 0.000 1.044 169 I HN 0.205 nan 8.210 nan 0.000 0.408 170 K N 0.022 120.362 120.400 -0.101 0.000 2.032 170 K HA -0.223 4.099 4.320 0.004 0.000 0.209 170 K C 2.446 179.034 176.600 -0.020 0.000 1.048 170 K CA 1.556 57.745 56.287 -0.163 0.000 0.927 170 K CB -0.362 31.868 32.500 -0.450 0.000 0.712 170 K HN 0.288 nan 8.250 nan 0.000 0.441 171 F N 0.995 120.886 119.950 -0.098 0.000 2.146 171 F HA -0.159 4.371 4.527 0.005 0.000 0.298 171 F C 1.930 177.549 175.800 -0.302 0.000 1.096 171 F CA 0.591 58.575 58.000 -0.027 0.000 1.275 171 F CB 0.087 39.071 39.000 -0.026 0.000 1.008 171 F HN 0.003 nan 8.300 nan 0.000 0.480 172 I N 0.548 120.890 120.570 -0.380 0.000 2.208 172 I HA -0.351 3.821 4.170 0.004 0.000 0.245 172 I C 1.933 177.756 176.117 -0.491 0.000 1.097 172 I CA 1.987 62.876 61.300 -0.685 0.000 1.363 172 I CB -0.526 37.102 38.000 -0.621 0.000 1.051 172 I HN 0.190 nan 8.210 nan 0.000 0.413 173 D N 0.604 120.904 120.400 -0.166 0.000 2.117 173 D HA -0.201 4.441 4.640 0.004 0.000 0.198 173 D C 2.112 178.399 176.300 -0.022 0.000 0.982 173 D CA 1.140 55.145 54.000 0.009 0.000 0.828 173 D CB 0.140 40.956 40.800 0.027 0.000 0.967 173 D HN 0.150 nan 8.370 nan 0.000 0.464 174 E N -0.031 120.152 120.200 -0.029 0.000 2.106 174 E HA -0.097 4.256 4.350 0.004 0.000 0.192 174 E C 2.408 178.905 176.600 -0.171 0.000 0.984 174 E CA 0.458 56.858 56.400 -0.000 0.000 0.806 174 E CB -0.262 29.564 29.700 0.209 0.000 0.750 174 E HN 0.275 nan 8.360 nan 0.000 0.458 175 V N 0.967 120.678 119.914 -0.339 0.000 2.358 175 V HA -0.210 3.913 4.120 0.004 0.000 0.246 175 V C 2.093 177.976 176.094 -0.352 0.000 1.047 175 V CA 1.359 63.359 62.300 -0.501 0.000 1.035 175 V CB -0.593 30.826 31.823 -0.674 0.000 0.658 175 V HN 0.076 nan 8.190 nan 0.000 0.452 176 F N 0.783 120.603 119.950 -0.217 0.000 2.095 176 F HA -0.176 4.353 4.527 0.004 0.000 0.298 176 F C 2.357 178.077 175.800 -0.134 0.000 1.104 176 F CA 1.529 59.420 58.000 -0.182 0.000 1.232 176 F CB -1.024 37.915 39.000 -0.101 0.000 0.987 176 F HN 0.217 nan 8.300 nan 0.000 0.475 177 D N 0.254 120.690 120.400 0.059 0.000 2.123 177 D HA -0.167 4.475 4.640 0.004 0.000 0.196 177 D C 2.527 178.788 176.300 -0.065 0.000 0.992 177 D CA 1.243 55.242 54.000 -0.002 0.000 0.833 177 D CB -0.521 40.270 40.800 -0.015 0.000 0.954 177 D HN 0.242 nan 8.370 nan 0.000 0.455 178 I N 0.821 121.304 120.570 -0.145 0.000 2.264 178 I HA -0.213 3.959 4.170 0.004 0.000 0.248 178 I C 2.132 178.197 176.117 -0.087 0.000 1.111 178 I CA 0.905 62.079 61.300 -0.210 0.000 1.382 178 I CB -0.042 37.668 38.000 -0.483 0.000 1.060 178 I HN -0.035 nan 8.210 nan 0.000 0.418 179 V N -1.920 117.997 119.914 0.005 0.000 3.633 179 V HA 0.228 4.350 4.120 0.004 0.000 0.283 179 V C 0.718 177.013 176.094 0.335 0.000 1.305 179 V CA -0.344 62.106 62.300 0.250 0.000 1.153 179 V CB -0.490 31.470 31.823 0.228 0.000 0.950 179 V HN 0.501 nan 8.190 nan 0.000 0.432 180 R N -0.737 119.825 120.500 0.103 0.000 3.656 180 R HA -0.135 4.207 4.340 0.004 0.000 0.297 180 R C -0.215 176.164 176.300 0.131 0.000 1.166 180 R CA 0.843 56.974 56.100 0.052 0.000 0.799 180 R CB -3.044 27.186 30.300 -0.117 0.000 1.285 180 R HN 0.660 nan 8.270 nan 0.000 0.477 181 I N 2.338 122.978 120.570 0.116 0.000 2.276 181 I HA 0.081 4.254 4.170 0.004 0.000 0.290 181 I C 0.835 176.957 176.117 0.009 0.000 1.109 181 I CA -0.050 61.283 61.300 0.054 0.000 1.229 181 I CB 0.658 38.668 38.000 0.018 0.000 1.452 181 I HN 0.041 nan 8.210 nan 0.000 0.497 182 D N 3.117 123.518 120.400 0.002 0.000 2.503 182 D HA 0.190 4.833 4.640 0.004 0.000 0.218 182 D C 1.173 177.463 176.300 -0.017 0.000 1.183 182 D CA 0.209 54.207 54.000 -0.004 0.000 0.827 182 D CB 0.939 41.736 40.800 -0.005 0.000 1.034 182 D HN 0.599 nan 8.370 nan 0.000 0.510 183 G N -0.078 108.704 108.800 -0.030 0.000 2.232 183 G HA2 -0.255 3.708 3.960 0.004 0.000 0.226 183 G HA3 -0.255 3.708 3.960 0.004 0.000 0.226 183 G C 0.181 175.072 174.900 -0.015 0.000 0.996 183 G CA -0.182 44.901 45.100 -0.028 0.000 0.626 183 G HN 0.383 nan 8.290 nan 0.000 0.509 184 N N 0.679 119.377 118.700 -0.004 0.000 2.530 184 N HA 0.490 5.232 4.740 0.004 0.000 0.283 184 N C -0.745 174.777 175.510 0.019 0.000 1.238 184 N CA -0.472 52.581 53.050 0.006 0.000 0.971 184 N CB 0.643 39.135 38.487 0.008 0.000 1.195 184 N HN 0.202 nan 8.380 nan 0.000 0.583 185 D N 0.247 120.664 120.400 0.028 0.000 2.358 185 D HA 0.157 4.800 4.640 0.004 0.000 0.258 185 D C -1.768 174.580 176.300 0.080 0.000 1.223 185 D CA -1.428 52.598 54.000 0.043 0.000 0.886 185 D CB 0.877 41.702 40.800 0.041 0.000 1.120 185 D HN 0.176 nan 8.370 nan 0.000 0.482 186 P HA -0.114 nan 4.420 nan 0.000 0.220 186 P C 1.384 178.855 177.300 0.284 0.000 1.148 186 P CA 0.337 63.561 63.100 0.206 0.000 0.803 186 P CB 0.319 32.138 31.700 0.199 0.000 0.782 187 V N 0.190 120.212 119.914 0.180 0.000 2.427 187 V HA -0.211 3.912 4.120 0.004 0.000 0.248 187 V C 2.540 178.748 176.094 0.189 0.000 1.051 187 V CA 2.047 64.453 62.300 0.176 0.000 1.048 187 V CB -1.051 30.829 31.823 0.096 0.000 0.666 187 V HN 0.145 nan 8.190 nan 0.000 0.456 188 E N 0.881 121.162 120.200 0.134 0.000 2.107 188 E HA -0.155 4.198 4.350 0.004 0.000 0.191 188 E C 1.963 178.624 176.600 0.102 0.000 0.982 188 E CA 1.257 57.718 56.400 0.101 0.000 0.809 188 E CB -0.326 29.412 29.700 0.063 0.000 0.756 188 E HN 0.546 nan 8.360 nan 0.000 0.459 189 N N 0.021 118.784 118.700 0.105 0.000 2.069 189 N HA -0.175 4.567 4.740 0.004 0.000 0.191 189 N C 1.464 176.980 175.510 0.010 0.000 1.031 189 N CA 1.467 54.537 53.050 0.033 0.000 0.852 189 N CB -0.713 37.778 38.487 0.007 0.000 1.018 189 N HN 0.313 nan 8.380 nan 0.000 0.423 190 W N 1.886 123.240 121.300 0.090 0.000 2.388 190 W HA 0.047 4.710 4.660 0.005 0.000 0.294 190 W C 2.631 179.219 176.519 0.114 0.000 1.212 190 W CA 0.761 58.186 57.345 0.133 0.000 1.271 190 W CB -0.306 29.219 29.460 0.109 0.000 1.126 190 W HN 0.089 nan 8.180 nan 0.000 0.535 191 R N 0.613 121.262 120.500 0.249 0.000 2.083 191 R HA -0.242 4.100 4.340 0.004 0.000 0.237 191 R C 1.953 178.317 176.300 0.106 0.000 1.137 191 R CA 2.153 58.347 56.100 0.156 0.000 0.951 191 R CB -0.528 29.837 30.300 0.110 0.000 0.851 191 R HN 0.267 nan 8.270 nan 0.000 0.434 192 Q N -1.314 118.536 119.800 0.084 0.000 2.119 192 Q HA -0.202 4.141 4.340 0.004 0.000 0.201 192 Q C 2.015 178.055 176.000 0.067 0.000 0.972 192 Q CA 1.598 57.434 55.803 0.055 0.000 0.847 192 Q CB -0.150 28.609 28.738 0.035 0.000 0.903 192 Q HN 0.513 nan 8.270 nan 0.000 0.433 193 H N 0.746 119.774 119.070 -0.071 0.000 2.363 193 H HA -0.024 4.535 4.556 0.004 0.000 0.301 193 H C 1.741 177.051 175.328 -0.031 0.000 1.074 193 H CA 1.445 57.418 56.048 -0.125 0.000 1.354 193 H CB -0.141 29.397 29.762 -0.374 0.000 1.397 193 H HN 0.120 nan 8.280 nan 0.000 0.516 194 I N 0.338 120.865 120.570 -0.073 0.000 2.226 194 I HA -0.270 3.903 4.170 0.004 0.000 0.245 194 I C 2.710 178.806 176.117 -0.036 0.000 1.100 194 I CA 1.165 62.431 61.300 -0.057 0.000 1.374 194 I CB -0.480 37.583 38.000 0.105 0.000 1.057 194 I HN 0.428 nan 8.210 nan 0.000 0.413 195 A N 0.868 123.687 122.820 -0.001 0.000 1.902 195 A HA -0.229 4.094 4.320 0.004 0.000 0.217 195 A C 2.077 179.645 177.584 -0.027 0.000 1.181 195 A CA 2.012 54.044 52.037 -0.008 0.000 0.623 195 A CB -0.698 18.302 19.000 -0.000 0.000 0.818 195 A HN 0.409 nan 8.150 nan 0.000 0.443 196 N N 0.318 119.010 118.700 -0.013 0.000 2.069 196 N HA -0.126 4.617 4.740 0.004 0.000 0.191 196 N C 1.652 177.206 175.510 0.074 0.000 1.031 196 N CA 1.599 54.659 53.050 0.017 0.000 0.852 196 N CB -0.591 37.952 38.487 0.093 0.000 1.018 196 N HN 0.521 nan 8.380 nan 0.000 0.423 197 L N 0.110 121.363 121.223 0.050 0.000 2.083 197 L HA -0.090 4.252 4.340 0.004 0.000 0.209 197 L C 2.469 179.404 176.870 0.109 0.000 1.083 197 L CA 0.857 55.774 54.840 0.129 0.000 0.752 197 L CB -0.505 41.561 42.059 0.013 0.000 0.899 197 L HN 0.167 nan 8.230 nan 0.000 0.433 198 S N -0.201 115.515 115.700 0.028 0.000 2.382 198 S HA -0.149 4.323 4.470 0.004 0.000 0.228 198 S C 2.009 176.588 174.600 -0.036 0.000 1.027 198 S CA 1.256 59.463 58.200 0.010 0.000 0.991 198 S CB -0.148 63.050 63.200 -0.005 0.000 0.823 198 S HN 0.185 nan 8.310 nan 0.000 0.469 199 V N 0.703 120.551 119.914 -0.110 0.000 2.287 199 V HA -0.173 3.949 4.120 0.004 0.000 0.248 199 V C 2.116 178.019 176.094 -0.319 0.000 1.053 199 V CA 2.072 64.220 62.300 -0.252 0.000 1.027 199 V CB -0.971 30.616 31.823 -0.394 0.000 0.646 199 V HN 0.580 nan 8.190 nan 0.000 0.447 200 Y N 0.386 120.576 120.300 -0.183 0.000 2.242 200 Y HA -0.051 4.502 4.550 0.005 0.000 0.291 200 Y C 2.496 178.292 175.900 -0.174 0.000 1.137 200 Y CA 1.155 59.090 58.100 -0.274 0.000 1.181 200 Y CB -0.900 37.344 38.460 -0.360 0.000 0.989 200 Y HN 0.178 nan 8.280 nan 0.000 0.527 201 A N -0.245 122.627 122.820 0.088 0.000 1.902 201 A HA -0.282 4.041 4.320 0.004 0.000 0.217 201 A C 2.127 179.735 177.584 0.039 0.000 1.181 201 A CA 2.017 54.111 52.037 0.095 0.000 0.623 201 A CB -0.697 18.396 19.000 0.155 0.000 0.818 201 A HN 0.438 nan 8.150 nan 0.000 0.443 202 Q N -0.001 119.794 119.800 -0.008 0.000 2.123 202 Q HA -0.073 4.269 4.340 0.004 0.000 0.199 202 Q C 1.882 177.832 176.000 -0.083 0.000 0.966 202 Q CA 1.936 57.721 55.803 -0.030 0.000 0.845 202 Q CB -0.263 28.445 28.738 -0.051 0.000 0.907 202 Q HN 0.650 nan 8.270 nan 0.000 0.439 203 K N -0.188 120.124 120.400 -0.147 0.000 2.044 203 K HA -0.151 4.172 4.320 0.004 0.000 0.210 203 K C 2.020 178.538 176.600 -0.137 0.000 1.049 203 K CA 1.635 57.799 56.287 -0.205 0.000 0.927 203 K CB -0.239 32.064 32.500 -0.328 0.000 0.713 203 K HN 0.249 nan 8.250 nan 0.000 0.443 204 L N 0.566 121.716 121.223 -0.122 0.000 2.093 204 L HA -0.204 4.139 4.340 0.004 0.000 0.208 204 L C 2.683 179.495 176.870 -0.097 0.000 1.085 204 L CA 0.955 55.639 54.840 -0.260 0.000 0.755 204 L CB -0.284 41.122 42.059 -1.088 0.000 0.904 204 L HN 0.179 nan 8.230 nan 0.000 0.435 205 Q N -0.203 119.620 119.800 0.039 0.000 2.096 205 Q HA -0.230 4.112 4.340 0.004 0.000 0.204 205 Q C 2.268 178.311 176.000 0.072 0.000 0.982 205 Q CA 1.636 57.561 55.803 0.205 0.000 0.850 205 Q CB -0.057 28.777 28.738 0.160 0.000 0.901 205 Q HN 0.349 nan 8.270 nan 0.000 0.422 206 Q N -0.207 119.586 119.800 -0.011 0.000 2.167 206 Q HA -0.105 4.238 4.340 0.004 0.000 0.202 206 Q C 1.794 177.767 176.000 -0.046 0.000 0.970 206 Q CA 0.993 56.772 55.803 -0.039 0.000 0.855 206 Q CB -0.032 28.660 28.738 -0.077 0.000 0.911 206 Q HN 0.317 nan 8.270 nan 0.000 0.438 207 K N 0.944 121.279 120.400 -0.109 0.000 2.097 207 K HA -0.116 4.207 4.320 0.004 0.000 0.206 207 K C 0.730 177.262 176.600 -0.113 0.000 1.049 207 K CA 0.385 56.539 56.287 -0.221 0.000 0.933 207 K CB -0.476 31.531 32.500 -0.822 0.000 0.717 207 K HN 0.193 nan 8.250 nan 0.000 0.442 208 N N 0.594 119.300 118.700 0.010 0.000 2.705 208 N HA -0.215 4.528 4.740 0.004 0.000 0.255 208 N C -1.308 174.378 175.510 0.293 0.000 1.008 208 N CA 0.347 53.500 53.050 0.172 0.000 0.742 208 N CB -1.600 36.946 38.487 0.099 0.000 0.906 208 N HN 0.081 nan 8.380 nan 0.000 0.541 209 Y N -0.085 120.445 120.300 0.384 0.000 2.597 209 Y HA 0.025 4.578 4.550 0.006 0.000 0.336 209 Y C 2.005 178.095 175.900 0.315 0.000 1.216 209 Y CA 0.323 58.557 58.100 0.223 0.000 1.463 209 Y CB 0.336 38.844 38.460 0.081 0.000 1.303 209 Y HN 0.338 nan 8.280 nan 0.000 0.576 210 H N 1.218 120.477 119.070 0.315 0.000 2.403 210 H HA 0.336 4.894 4.556 0.004 0.000 0.298 210 H C -0.053 175.348 175.328 0.123 0.000 1.059 210 H CA 0.926 57.097 56.048 0.206 0.000 1.363 210 H CB 0.327 30.186 29.762 0.161 0.000 1.410 210 H HN 0.658 nan 8.280 nan 0.000 0.528 211 A N -0.479 122.394 122.820 0.089 0.000 2.610 211 A HA 0.531 4.854 4.320 0.004 0.000 0.291 211 A C -1.659 175.862 177.584 -0.105 0.000 1.086 211 A CA -0.811 51.194 52.037 -0.052 0.000 0.677 211 A CB 0.881 19.837 19.000 -0.073 0.000 1.278 211 A HN 0.161 nan 8.150 nan 0.000 0.414 212 L N 1.276 122.419 121.223 -0.135 0.000 2.334 212 L HA 0.538 4.880 4.340 0.004 0.000 0.276 212 L C -0.164 176.614 176.870 -0.154 0.000 1.014 212 L CA -0.502 54.178 54.840 -0.267 0.000 0.815 212 L CB 1.889 43.724 42.059 -0.373 0.000 1.268 212 L HN 0.906 nan 8.230 nan 0.000 0.428 213 H N 2.375 121.266 119.070 -0.299 0.000 2.727 213 H HA 0.366 4.926 4.556 0.006 0.000 0.330 213 H C -1.610 173.622 175.328 -0.161 0.000 0.986 213 H CA -0.642 55.335 56.048 -0.118 0.000 1.251 213 H CB 1.169 30.924 29.762 -0.013 0.000 1.493 213 H HN 0.456 nan 8.280 nan 0.000 0.515 214 Y N 3.933 124.176 120.300 -0.095 0.000 2.320 214 Y HA 0.371 4.922 4.550 0.002 0.000 0.334 214 Y C -0.275 175.465 175.900 -0.267 0.000 1.055 214 Y CA -0.656 57.320 58.100 -0.206 0.000 1.143 214 Y CB 1.738 40.094 38.460 -0.172 0.000 1.193 214 Y HN 0.292 nan 8.280 nan 0.000 0.477 215 V N 3.370 123.207 119.914 -0.129 0.000 2.524 215 V HA 0.671 4.793 4.120 0.004 0.000 0.297 215 V C -0.653 175.404 176.094 -0.061 0.000 1.035 215 V CA -0.607 61.618 62.300 -0.125 0.000 0.867 215 V CB 1.330 33.063 31.823 -0.150 0.000 1.004 215 V HN 0.877 nan 8.190 nan 0.000 0.426 216 S N 2.115 117.797 115.700 -0.031 0.000 2.724 216 S HA 0.514 4.986 4.470 0.004 0.000 0.278 216 S C -0.774 173.838 174.600 0.020 0.000 1.190 216 S CA -0.860 57.334 58.200 -0.009 0.000 0.860 216 S CB 1.658 64.851 63.200 -0.011 0.000 1.206 216 S HN 0.753 nan 8.310 nan 0.000 0.507 217 E N 0.162 120.376 120.200 0.024 0.000 2.415 217 E HA 0.386 4.739 4.350 0.004 0.000 0.260 217 E C 1.159 177.801 176.600 0.070 0.000 1.016 217 E CA 0.972 57.400 56.400 0.046 0.000 0.924 217 E CB -0.381 29.335 29.700 0.027 0.000 0.961 217 E HN 1.550 nan 8.360 nan 0.000 0.459 218 G N 3.661 112.543 108.800 0.137 0.000 2.159 218 G HA2 -0.230 3.732 3.960 0.004 0.000 0.256 218 G HA3 -0.230 3.732 3.960 0.004 0.000 0.256 218 G C 0.085 175.160 174.900 0.291 0.000 0.977 218 G CA 0.380 45.604 45.100 0.207 0.000 0.652 218 G HN 0.597 nan 8.290 nan 0.000 0.531 219 T N 0.383 115.025 114.554 0.147 0.000 2.928 219 T HA 0.559 4.911 4.350 0.004 0.000 0.296 219 T C -1.700 172.824 174.700 -0.292 0.000 1.000 219 T CA -0.231 61.826 62.100 -0.072 0.000 0.989 219 T CB 2.223 71.071 68.868 -0.035 0.000 1.005 219 T HN 0.224 nan 8.240 nan 0.000 0.442 220 D N 3.124 123.111 120.400 -0.689 0.000 2.319 220 D HA 0.400 5.042 4.640 0.004 0.000 0.237 220 D C -1.696 174.432 176.300 -0.286 0.000 1.353 220 D CA -0.370 53.379 54.000 -0.418 0.000 0.992 220 D CB 1.051 41.619 40.800 -0.386 0.000 1.368 220 D HN 0.353 nan 8.370 nan 0.000 0.564 221 L N 2.382 123.612 121.223 0.011 0.000 2.464 221 L HA 0.587 4.930 4.340 0.004 0.000 0.266 221 L C -1.119 175.869 176.870 0.197 0.000 0.965 221 L CA -0.068 54.795 54.840 0.039 0.000 0.833 221 L CB 2.381 44.414 42.059 -0.044 0.000 1.296 221 L HN 0.183 nan 8.230 nan 0.000 0.405 222 T N 4.014 118.605 114.554 0.062 0.000 2.770 222 T HA 0.657 5.010 4.350 0.004 0.000 0.283 222 T C -0.940 173.744 174.700 -0.026 0.000 0.988 222 T CA -0.363 61.746 62.100 0.017 0.000 0.957 222 T CB 1.352 70.137 68.868 -0.138 0.000 0.930 222 T HN 0.303 nan 8.240 nan 0.000 0.443 223 V N 3.133 123.046 119.914 -0.003 0.000 2.407 223 V HA 0.624 4.746 4.120 0.004 0.000 0.291 223 V C 0.824 176.865 176.094 -0.088 0.000 1.018 223 V CA -0.937 61.329 62.300 -0.058 0.000 0.842 223 V CB 1.615 33.435 31.823 -0.006 0.000 0.996 223 V HN 1.011 nan 8.190 nan 0.000 0.426 224 G N 4.609 113.331 108.800 -0.130 0.000 2.467 224 G HA2 0.544 4.507 3.960 0.004 0.000 0.257 224 G HA3 0.544 4.507 3.960 0.004 0.000 0.257 224 G C -0.493 174.303 174.900 -0.174 0.000 1.227 224 G CA -0.498 44.487 45.100 -0.192 0.000 0.835 224 G HN 0.610 nan 8.290 nan 0.000 0.556 225 L N 1.471 122.584 121.223 -0.183 0.000 2.307 225 L HA 0.485 4.827 4.340 0.004 0.000 0.282 225 L C 1.071 177.899 176.870 -0.071 0.000 1.051 225 L CA -0.913 53.805 54.840 -0.204 0.000 0.804 225 L CB 1.470 43.304 42.059 -0.375 0.000 1.197 225 L HN 0.630 nan 8.230 nan 0.000 0.431 226 A N 2.876 125.670 122.820 -0.043 0.000 2.531 226 A HA 0.052 4.375 4.320 0.004 0.000 0.236 226 A C 0.164 177.856 177.584 0.180 0.000 1.062 226 A CA -0.085 51.981 52.037 0.049 0.000 0.760 226 A CB 0.039 19.055 19.000 0.027 0.000 0.995 226 A HN 0.677 nan 8.150 nan 0.000 0.501 227 K N 2.325 122.799 120.400 0.124 0.000 2.451 227 K HA 0.031 4.354 4.320 0.004 0.000 0.280 227 K C 0.413 177.056 176.600 0.072 0.000 1.020 227 K CA 0.943 57.307 56.287 0.127 0.000 1.008 227 K CB -0.135 32.425 32.500 0.100 0.000 0.917 227 K HN 0.711 nan 8.250 nan 0.000 0.478 228 N N 2.272 120.973 118.700 0.002 0.000 2.782 228 N HA -0.236 4.506 4.740 0.004 0.000 0.251 228 N C -0.488 174.974 175.510 -0.079 0.000 1.101 228 N CA 1.193 54.203 53.050 -0.067 0.000 0.764 228 N CB -1.963 36.518 38.487 -0.010 0.000 1.122 228 N HN 0.946 nan 8.380 nan 0.000 0.561 229 H N -0.085 118.987 119.070 0.003 0.000 2.983 229 H HA 0.253 4.812 4.556 0.005 0.000 0.361 229 H C 0.367 175.676 175.328 -0.033 0.000 1.145 229 H CA 0.289 56.302 56.048 -0.058 0.000 1.404 229 H CB 0.778 30.449 29.762 -0.153 0.000 1.356 229 H HN 0.227 nan 8.280 nan 0.000 0.612 230 I N 2.133 122.738 120.570 0.058 0.000 2.439 230 I HA 0.045 4.218 4.170 0.004 0.000 0.285 230 I C -0.746 175.388 176.117 0.029 0.000 1.021 230 I CA -0.634 60.709 61.300 0.072 0.000 1.091 230 I CB 1.085 39.129 38.000 0.074 0.000 1.242 230 I HN 0.511 nan 8.210 nan 0.000 0.439 231 W N 6.006 127.371 121.300 0.109 0.000 2.368 231 W HA 0.199 4.861 4.660 0.003 0.000 0.316 231 W C 0.670 177.119 176.519 -0.116 0.000 1.375 231 W CA 0.051 57.404 57.345 0.013 0.000 1.261 231 W CB 0.438 29.954 29.460 0.094 0.000 1.298 231 W HN 0.336 nan 8.180 nan 0.000 0.539 232 E N 2.492 122.583 120.200 -0.181 0.000 2.227 232 E HA 0.200 4.553 4.350 0.004 0.000 0.268 232 E C -0.140 176.323 176.600 -0.228 0.000 0.990 232 E CA -0.271 55.919 56.400 -0.351 0.000 0.856 232 E CB 1.638 30.927 29.700 -0.685 0.000 1.159 232 E HN 0.457 nan 8.360 nan 0.000 0.401 233 D N -0.505 119.868 120.400 -0.044 0.000 2.855 233 D HA 0.372 5.015 4.640 0.004 0.000 0.231 233 D C 0.623 177.001 176.300 0.131 0.000 1.225 233 D CA -0.392 53.667 54.000 0.098 0.000 1.074 233 D CB -0.435 40.407 40.800 0.071 0.000 1.235 233 D HN 0.263 nan 8.370 nan 0.000 0.635 234 A N -0.974 121.895 122.820 0.081 0.000 2.067 234 A HA 0.210 4.533 4.320 0.004 0.000 0.217 234 A C 1.094 178.634 177.584 -0.073 0.000 1.156 234 A CA 1.417 53.500 52.037 0.077 0.000 0.683 234 A CB -1.062 18.009 19.000 0.119 0.000 0.808 234 A HN 0.636 nan 8.150 nan 0.000 0.455 235 T N -2.627 111.835 114.554 -0.154 0.000 2.929 235 T HA 0.685 5.037 4.350 0.004 0.000 0.284 235 T C -0.229 174.088 174.700 -0.640 0.000 1.014 235 T CA -0.400 61.470 62.100 -0.384 0.000 1.051 235 T CB 1.720 70.422 68.868 -0.276 0.000 1.028 235 T HN 0.056 nan 8.240 nan 0.000 0.485 236 S N 0.223 115.230 115.700 -1.155 0.000 2.618 236 S HA 0.694 5.167 4.470 0.004 0.000 0.277 236 S C -1.841 171.770 174.600 -1.647 0.000 1.138 236 S CA -0.837 56.531 58.200 -1.385 0.000 0.844 236 S CB 1.056 63.162 63.200 -1.823 0.000 1.127 236 S HN 0.746 nan 8.310 nan 0.000 0.474 237 Y N -0.053 119.993 120.300 -0.423 0.000 2.421 237 Y HA 0.431 4.983 4.550 0.004 0.000 0.339 237 Y C -0.243 175.720 175.900 0.104 0.000 0.996 237 Y CA -1.084 56.968 58.100 -0.081 0.000 1.046 237 Y CB 0.997 39.415 38.460 -0.070 0.000 1.226 237 Y HN 0.357 nan 8.280 nan 0.000 0.445 238 V N 4.326 124.449 119.914 0.349 0.000 2.540 238 V HA -0.054 4.069 4.120 0.004 0.000 0.297 238 V C 0.213 176.421 176.094 0.191 0.000 1.024 238 V CA 0.171 62.632 62.300 0.268 0.000 1.105 238 V CB -0.088 31.845 31.823 0.183 0.000 0.938 238 V HN 0.974 nan 8.190 nan 0.000 0.482 239 N N 4.124 122.921 118.700 0.162 0.000 2.735 239 N HA -0.234 4.508 4.740 0.004 0.000 0.248 239 N C 1.193 176.774 175.510 0.117 0.000 1.083 239 N CA 1.599 54.726 53.050 0.128 0.000 0.703 239 N CB -1.316 37.235 38.487 0.107 0.000 1.005 239 N HN 1.381 nan 8.380 nan 0.000 0.550 240 G N -0.070 108.810 108.800 0.133 0.000 2.377 240 G HA2 -0.407 3.556 3.960 0.004 0.000 0.250 240 G HA3 -0.407 3.556 3.960 0.004 0.000 0.250 240 G C 0.524 175.473 174.900 0.082 0.000 1.039 240 G CA 1.377 46.542 45.100 0.108 0.000 0.625 240 G HN 0.791 nan 8.290 nan 0.000 0.526 241 K N -0.395 120.055 120.400 0.085 0.000 2.603 241 K HA 0.478 4.800 4.320 0.004 0.000 0.195 241 K C 0.467 177.103 176.600 0.059 0.000 1.213 241 K CA 0.293 56.586 56.287 0.010 0.000 1.084 241 K CB 0.517 33.004 32.500 -0.022 0.000 0.981 241 K HN 0.420 nan 8.250 nan 0.000 0.577 242 E N 1.432 121.717 120.200 0.142 0.000 3.834 242 E HA 0.102 4.454 4.350 0.004 0.000 0.318 242 E C -0.682 176.040 176.600 0.203 0.000 0.680 242 E CA -0.879 55.604 56.400 0.138 0.000 1.860 242 E CB 0.212 29.981 29.700 0.116 0.000 2.061 242 E HN 0.158 nan 8.360 nan 0.000 0.447 243 Q N 0.917 120.824 119.800 0.179 0.000 2.286 243 Q HA 0.177 4.520 4.340 0.004 0.000 0.290 243 Q C -1.101 175.041 176.000 0.237 0.000 1.049 243 Q CA -0.399 55.509 55.803 0.175 0.000 0.923 243 Q CB 0.624 29.436 28.738 0.123 0.000 1.183 243 Q HN 0.411 nan 8.270 nan 0.000 0.383 244 A N 4.359 127.289 122.820 0.183 0.000 2.316 244 A HA 0.661 4.984 4.320 0.004 0.000 0.284 244 A C -0.755 176.860 177.584 0.052 0.000 1.115 244 A CA -0.403 51.639 52.037 0.008 0.000 0.812 244 A CB 0.174 19.211 19.000 0.062 0.000 1.064 244 A HN 0.743 nan 8.150 nan 0.000 0.489 245 F N -1.036 118.691 119.950 -0.372 0.000 2.741 245 F HA 0.758 5.288 4.527 0.004 0.000 0.313 245 F C -1.441 174.131 175.800 -0.380 0.000 1.153 245 F CA -1.278 56.528 58.000 -0.323 0.000 0.931 245 F CB 1.280 40.101 39.000 -0.299 0.000 1.335 245 F HN 0.337 nan 8.300 nan 0.000 0.460 246 I N 2.099 122.553 120.570 -0.192 0.000 2.439 246 I HA 0.437 4.610 4.170 0.004 0.000 0.283 246 I C 0.488 176.461 176.117 -0.240 0.000 1.023 246 I CA -0.876 60.246 61.300 -0.297 0.000 1.100 246 I CB 1.994 39.856 38.000 -0.230 0.000 1.238 246 I HN 0.986 nan 8.210 nan 0.000 0.445 247 A N 4.990 127.559 122.820 -0.418 0.000 2.016 247 A HA 0.094 4.417 4.320 0.004 0.000 0.217 247 A C 0.639 178.065 177.584 -0.264 0.000 1.162 247 A CA 1.149 52.839 52.037 -0.579 0.000 0.662 247 A CB -0.183 18.036 19.000 -1.302 0.000 0.812 247 A HN 0.674 nan 8.150 nan 0.000 0.450 248 N N -0.841 117.808 118.700 -0.085 0.000 2.399 248 N HA 0.599 5.341 4.740 0.004 0.000 0.284 248 N C -1.579 174.035 175.510 0.175 0.000 1.025 248 N CA -0.117 52.990 53.050 0.095 0.000 0.885 248 N CB 1.557 40.134 38.487 0.150 0.000 1.339 248 N HN 0.141 nan 8.380 nan 0.000 0.487 249 I N 3.516 124.210 120.570 0.207 0.000 2.439 249 I HA 0.361 4.533 4.170 0.004 0.000 0.283 249 I C -2.128 174.244 176.117 0.426 0.000 1.023 249 I CA -1.812 59.676 61.300 0.313 0.000 1.100 249 I CB 2.518 40.581 38.000 0.105 0.000 1.238 249 I HN 0.250 nan 8.210 nan 0.000 0.445 250 P HA 0.226 nan 4.420 nan 0.000 0.274 250 P C -0.506 177.082 177.300 0.480 0.000 1.256 250 P CA -0.228 63.180 63.100 0.514 0.000 0.795 250 P CB 1.554 33.431 31.700 0.295 0.000 1.038 251 T N -0.356 114.498 114.554 0.500 0.000 2.932 251 T HA 0.314 4.666 4.350 0.004 0.000 0.318 251 T C -0.496 174.438 174.700 0.390 0.000 1.265 251 T CA -0.418 61.921 62.100 0.398 0.000 1.036 251 T CB 0.928 70.019 68.868 0.372 0.000 1.209 251 T HN 0.324 nan 8.240 nan 0.000 0.484 252 E N 1.864 122.256 120.200 0.319 0.000 2.789 252 E HA 0.138 4.491 4.350 0.004 0.000 0.217 252 E C -0.148 176.619 176.600 0.279 0.000 0.970 252 E CA -0.078 56.500 56.400 0.296 0.000 1.201 252 E CB 1.017 30.854 29.700 0.229 0.000 1.069 252 E HN 0.862 nan 8.360 nan 0.000 0.499 253 E N 0.468 120.858 120.200 0.316 0.000 2.221 253 E HA 0.526 4.878 4.350 0.004 0.000 0.268 253 E C 0.067 176.926 176.600 0.433 0.000 0.933 253 E CA -1.070 55.546 56.400 0.360 0.000 0.809 253 E CB 2.334 32.273 29.700 0.399 0.000 1.190 253 E HN -0.105 nan 8.360 nan 0.000 0.406 254 V N 0.012 120.199 119.914 0.455 0.000 2.581 254 V HA 0.849 4.972 4.120 0.004 0.000 0.303 254 V C -0.712 175.794 176.094 0.687 0.000 1.041 254 V CA -0.782 61.825 62.300 0.512 0.000 0.907 254 V CB 0.375 32.448 31.823 0.417 0.000 0.994 254 V HN 0.783 nan 8.190 nan 0.000 0.442 255 F N 0.592 120.847 119.950 0.508 0.000 2.654 255 F HA 0.932 5.462 4.527 0.003 0.000 0.308 255 F C -0.567 175.207 175.800 -0.043 0.000 1.108 255 F CA -0.322 57.834 58.000 0.260 0.000 0.957 255 F CB 1.550 40.660 39.000 0.183 0.000 1.309 255 F HN 0.819 nan 8.300 nan 0.000 0.446 256 T N 0.245 114.573 114.554 -0.377 0.000 2.671 256 T HA 0.792 5.145 4.350 0.004 0.000 0.300 256 T C -1.621 172.929 174.700 -0.249 0.000 1.238 256 T CA -0.209 61.574 62.100 -0.529 0.000 1.020 256 T CB 1.362 69.451 68.868 -1.298 0.000 1.503 256 T HN 1.295 nan 8.240 nan 0.000 0.497 257 A N 2.802 125.493 122.820 -0.215 0.000 2.301 257 A HA 0.784 5.107 4.320 0.004 0.000 0.312 257 A C -2.564 174.913 177.584 -0.179 0.000 1.182 257 A CA -1.487 50.480 52.037 -0.117 0.000 0.826 257 A CB 0.267 19.232 19.000 -0.059 0.000 1.134 257 A HN 0.588 nan 8.150 nan 0.000 0.501 258 P HA 0.159 nan 4.420 nan 0.000 0.276 258 P C -0.898 176.345 177.300 -0.095 0.000 1.261 258 P CA -0.427 62.590 63.100 -0.139 0.000 0.800 258 P CB 0.624 32.247 31.700 -0.128 0.000 1.066 259 D N 0.808 121.153 120.400 -0.091 0.000 2.325 259 D HA 0.018 4.660 4.640 0.004 0.000 0.251 259 D C 1.492 177.762 176.300 -0.049 0.000 1.196 259 D CA -0.215 53.749 54.000 -0.059 0.000 0.866 259 D CB 0.648 41.409 40.800 -0.065 0.000 1.101 259 D HN 0.316 nan 8.370 nan 0.000 0.476 260 R N 3.303 123.785 120.500 -0.030 0.000 2.211 260 R HA -0.133 4.209 4.340 0.004 0.000 0.240 260 R C 0.394 176.697 176.300 0.004 0.000 1.144 260 R CA 0.956 57.048 56.100 -0.014 0.000 0.992 260 R CB -0.117 30.179 30.300 -0.007 0.000 0.869 260 R HN 0.227 nan 8.270 nan 0.000 0.462 261 N N 0.441 119.141 118.700 -0.001 0.000 2.280 261 N HA 0.064 4.807 4.740 0.004 0.000 0.192 261 N C -0.300 175.214 175.510 0.006 0.000 1.109 261 N CA 0.229 53.286 53.050 0.012 0.000 0.855 261 N CB 0.602 39.097 38.487 0.014 0.000 0.974 261 N HN 0.233 nan 8.380 nan 0.000 0.482 262 R N 0.761 121.249 120.500 -0.021 0.000 2.494 262 R HA 0.401 4.744 4.340 0.004 0.000 0.284 262 R C -1.270 174.994 176.300 -0.061 0.000 1.525 262 R CA -0.189 55.889 56.100 -0.037 0.000 1.460 262 R CB 1.313 31.570 30.300 -0.072 0.000 1.134 262 R HN -0.220 nan 8.270 nan 0.000 0.592 263 V N 1.828 121.722 119.914 -0.034 0.000 2.569 263 V HA 0.391 4.514 4.120 0.004 0.000 0.301 263 V C -0.698 175.409 176.094 0.021 0.000 1.044 263 V CA -0.868 61.374 62.300 -0.096 0.000 0.874 263 V CB 2.450 34.098 31.823 -0.292 0.000 1.002 263 V HN 0.476 nan 8.190 nan 0.000 0.424 264 D N 2.767 123.173 120.400 0.010 0.000 2.879 264 D HA 0.733 5.376 4.640 0.004 0.000 0.236 264 D C 0.326 176.679 176.300 0.090 0.000 1.171 264 D CA 0.669 54.721 54.000 0.086 0.000 0.868 264 D CB 2.668 43.494 40.800 0.043 0.000 1.598 264 D HN 0.941 nan 8.370 nan 0.000 0.497 265 G N 1.078 109.986 108.800 0.180 0.000 2.301 265 G HA2 0.010 3.973 3.960 0.004 0.000 0.194 265 G HA3 0.010 3.973 3.960 0.004 0.000 0.194 265 G C -1.725 173.365 174.900 0.317 0.000 1.266 265 G CA -0.290 44.917 45.100 0.179 0.000 1.210 265 G HN 0.589 nan 8.290 nan 0.000 0.524 266 Y N -2.280 118.133 120.300 0.188 0.000 2.571 266 Y HA 0.847 5.396 4.550 -0.001 0.000 0.341 266 Y C -0.790 175.213 175.900 0.171 0.000 1.076 266 Y CA -1.131 57.087 58.100 0.197 0.000 1.029 266 Y CB 1.777 40.312 38.460 0.125 0.000 1.308 266 Y HN 1.378 nan 8.280 nan 0.000 0.461 267 V N 1.754 121.860 119.914 0.322 0.000 2.851 267 V HA 0.686 4.808 4.120 0.004 0.000 0.307 267 V C -1.272 174.939 176.094 0.195 0.000 1.129 267 V CA -0.217 62.200 62.300 0.195 0.000 0.932 267 V CB 2.398 34.312 31.823 0.152 0.000 1.024 267 V HN 1.055 nan 8.190 nan 0.000 0.426 268 T N 6.227 120.841 114.554 0.101 0.000 2.855 268 T HA 0.422 4.774 4.350 0.004 0.000 0.281 268 T C -0.190 174.433 174.700 -0.128 0.000 1.007 268 T CA -0.465 61.630 62.100 -0.009 0.000 1.009 268 T CB 0.980 69.858 68.868 0.017 0.000 0.983 268 T HN 0.956 nan 8.240 nan 0.000 0.455 269 N N 2.334 120.795 118.700 -0.399 0.000 2.482 269 N HA 0.128 4.871 4.740 0.004 0.000 0.260 269 N C 0.157 175.526 175.510 -0.236 0.000 1.236 269 N CA -0.391 52.380 53.050 -0.465 0.000 0.938 269 N CB 0.981 38.735 38.487 -1.221 0.000 1.128 269 N HN 0.377 nan 8.380 nan 0.000 0.448 270 K N 0.665 120.983 120.400 -0.137 0.000 2.450 270 K HA 0.366 4.688 4.320 0.004 0.000 0.206 270 K C -0.066 176.499 176.600 -0.059 0.000 1.148 270 K CA 0.086 56.325 56.287 -0.080 0.000 1.014 270 K CB 0.642 33.111 32.500 -0.053 0.000 0.966 270 K HN 0.538 nan 8.250 nan 0.000 0.566 271 L N 1.409 122.605 121.223 -0.045 0.000 2.350 271 L HA 0.441 4.784 4.340 0.004 0.000 0.260 271 L C -2.603 174.281 176.870 0.024 0.000 1.015 271 L CA -2.352 52.470 54.840 -0.030 0.000 0.821 271 L CB 2.140 44.190 42.059 -0.015 0.000 1.370 271 L HN -0.243 nan 8.230 nan 0.000 0.416 272 P HA 0.079 nan 4.420 nan 0.000 0.270 272 P C -1.080 176.352 177.300 0.221 0.000 1.223 272 P CA -0.322 62.870 63.100 0.153 0.000 0.785 272 P CB 0.522 32.301 31.700 0.132 0.000 0.923 273 L N 1.756 123.166 121.223 0.311 0.000 2.265 273 L HA 0.368 4.710 4.340 0.004 0.000 0.289 273 L C -0.583 176.400 176.870 0.189 0.000 1.033 273 L CA 0.115 55.104 54.840 0.249 0.000 0.814 273 L CB 0.382 42.568 42.059 0.213 0.000 1.203 273 L HN 0.153 nan 8.230 nan 0.000 0.423 274 S N 5.926 121.731 115.700 0.174 0.000 2.415 274 S HA 0.456 4.928 4.470 0.004 0.000 0.313 274 S C -1.047 173.638 174.600 0.141 0.000 1.067 274 S CA -0.225 58.058 58.200 0.138 0.000 1.099 274 S CB 0.024 63.293 63.200 0.116 0.000 0.991 274 S HN 0.571 nan 8.310 nan 0.000 0.491 275 Y N 2.808 123.088 120.300 -0.034 0.000 2.492 275 Y HA 0.404 4.956 4.550 0.004 0.000 0.346 275 Y C 0.138 175.991 175.900 -0.079 0.000 0.997 275 Y CA -0.916 57.150 58.100 -0.056 0.000 1.025 275 Y CB 1.056 39.476 38.460 -0.067 0.000 1.263 275 Y HN 0.577 nan 8.280 nan 0.000 0.454 276 N N 3.549 121.691 118.700 -0.929 0.000 2.714 276 N HA -0.179 4.563 4.740 0.004 0.000 0.252 276 N C 0.742 176.027 175.510 -0.375 0.000 1.014 276 N CA 1.497 54.146 53.050 -0.669 0.000 0.735 276 N CB -1.048 37.079 38.487 -0.600 0.000 0.924 276 N HN 1.397 nan 8.380 nan 0.000 0.540 277 G N -0.650 107.968 108.800 -0.303 0.000 2.439 277 G HA2 -0.327 3.635 3.960 0.004 0.000 0.305 277 G HA3 -0.327 3.635 3.960 0.004 0.000 0.305 277 G C 0.072 174.871 174.900 -0.168 0.000 0.966 277 G CA 1.304 46.266 45.100 -0.231 0.000 0.890 277 G HN 0.591 nan 8.290 nan 0.000 0.513 278 T N -0.187 114.299 114.554 -0.114 0.000 2.861 278 T HA 0.574 4.927 4.350 0.004 0.000 0.287 278 T C 0.286 174.995 174.700 0.015 0.000 1.003 278 T CA -0.585 61.483 62.100 -0.053 0.000 0.977 278 T CB 1.899 70.746 68.868 -0.035 0.000 0.996 278 T HN 0.237 nan 8.240 nan 0.000 0.448 279 I N 3.325 123.912 120.570 0.028 0.000 2.352 279 I HA 0.379 4.551 4.170 0.004 0.000 0.290 279 I C -0.263 175.908 176.117 0.090 0.000 1.036 279 I CA -0.441 60.915 61.300 0.094 0.000 1.336 279 I CB 0.635 38.704 38.000 0.114 0.000 1.407 279 I HN 0.437 nan 8.210 nan 0.000 0.497 280 I N 6.038 126.672 120.570 0.108 0.000 2.441 280 I HA 0.448 4.620 4.170 0.004 0.000 0.295 280 I C -0.523 175.737 176.117 0.239 0.000 0.994 280 I CA -0.204 61.142 61.300 0.076 0.000 1.144 280 I CB 1.625 39.557 38.000 -0.113 0.000 1.314 280 I HN 0.521 nan 8.210 nan 0.000 0.445 281 D N 3.115 123.691 120.400 0.294 0.000 2.639 281 D HA 0.262 4.905 4.640 0.004 0.000 0.271 281 D C -1.223 175.262 176.300 0.309 0.000 1.254 281 D CA -0.295 53.909 54.000 0.340 0.000 0.810 281 D CB 1.439 42.359 40.800 0.200 0.000 1.351 281 D HN 0.363 nan 8.370 nan 0.000 0.427 282 Q N -0.280 119.624 119.800 0.173 0.000 2.452 282 Q HA -0.162 4.181 4.340 0.004 0.000 0.318 282 Q C -0.982 175.122 176.000 0.174 0.000 1.386 282 Q CA 0.896 56.755 55.803 0.094 0.000 0.872 282 Q CB -1.892 26.894 28.738 0.080 0.000 1.151 282 Q HN 0.353 nan 8.270 nan 0.000 0.417 283 F N -1.660 118.311 119.950 0.036 0.000 2.522 283 F HA 0.833 5.365 4.527 0.008 0.000 0.324 283 F C -0.100 175.725 175.800 0.043 0.000 1.077 283 F CA -1.275 56.744 58.000 0.032 0.000 0.944 283 F CB 1.772 40.777 39.000 0.008 0.000 1.175 283 F HN -0.085 nan 8.300 nan 0.000 0.468 284 K N 4.173 124.730 120.400 0.263 0.000 2.427 284 K HA 0.685 5.008 4.320 0.004 0.000 0.252 284 K C -2.173 174.560 176.600 0.223 0.000 0.931 284 K CA -0.723 55.673 56.287 0.182 0.000 0.793 284 K CB 2.011 34.581 32.500 0.117 0.000 1.211 284 K HN 0.963 nan 8.250 nan 0.000 0.426 285 L N 3.881 125.233 121.223 0.216 0.000 2.365 285 L HA 0.516 4.859 4.340 0.004 0.000 0.273 285 L C -0.936 176.027 176.870 0.156 0.000 1.000 285 L CA -1.240 53.676 54.840 0.126 0.000 0.819 285 L CB 1.813 43.913 42.059 0.069 0.000 1.284 285 L HN 0.566 nan 8.230 nan 0.000 0.418 286 M N 3.086 122.694 119.600 0.014 0.000 2.268 286 M HA 0.529 5.011 4.480 0.004 0.000 0.344 286 M C -0.891 175.328 176.300 -0.135 0.000 1.106 286 M CA -0.414 54.934 55.300 0.080 0.000 1.010 286 M CB 1.168 33.804 32.600 0.060 0.000 1.649 286 M HN 0.161 nan 8.290 nan 0.000 0.443 287 F N 1.671 121.682 119.950 0.100 0.000 2.532 287 F HA 0.680 5.209 4.527 0.003 0.000 0.321 287 F C 0.013 175.847 175.800 0.057 0.000 1.089 287 F CA -0.718 57.322 58.000 0.066 0.000 0.926 287 F CB 1.842 40.876 39.000 0.057 0.000 1.168 287 F HN 0.379 nan 8.300 nan 0.000 0.459 288 K N 2.248 122.770 120.400 0.203 0.000 2.535 288 K HA 0.269 4.592 4.320 0.004 0.000 0.250 288 K C -1.189 175.484 176.600 0.121 0.000 0.948 288 K CA -0.492 55.878 56.287 0.139 0.000 0.796 288 K CB 1.197 33.747 32.500 0.084 0.000 1.216 288 K HN 0.664 nan 8.250 nan 0.000 0.432 289 D N 3.193 123.652 120.400 0.099 0.000 2.772 289 D HA -0.198 4.445 4.640 0.004 0.000 0.233 289 D C 0.648 176.999 176.300 0.086 0.000 1.143 289 D CA 1.999 56.042 54.000 0.072 0.000 0.700 289 D CB -1.079 39.752 40.800 0.053 0.000 1.076 289 D HN 1.096 nan 8.370 nan 0.000 0.430 290 G N -0.613 108.266 108.800 0.132 0.000 2.213 290 G HA2 -0.308 3.654 3.960 0.004 0.000 0.236 290 G HA3 -0.308 3.654 3.960 0.004 0.000 0.236 290 G C 0.088 175.167 174.900 0.298 0.000 0.991 290 G CA 0.341 45.534 45.100 0.156 0.000 0.629 290 G HN 0.460 nan 8.290 nan 0.000 0.517 291 E N -0.019 120.326 120.200 0.242 0.000 2.183 291 E HA 0.550 4.902 4.350 0.004 0.000 0.271 291 E C 0.161 176.719 176.600 -0.069 0.000 0.919 291 E CA -0.945 55.521 56.400 0.111 0.000 0.781 291 E CB 1.453 31.174 29.700 0.035 0.000 1.140 291 E HN 0.304 nan 8.360 nan 0.000 0.402 292 I N 4.868 125.232 120.570 -0.344 0.000 2.581 292 I HA -0.062 4.110 4.170 0.004 0.000 0.285 292 I C 1.310 177.282 176.117 -0.242 0.000 1.129 292 I CA 0.645 61.582 61.300 -0.605 0.000 1.397 292 I CB 0.207 37.860 38.000 -0.578 0.000 1.399 292 I HN 0.571 nan 8.210 nan 0.000 0.537 293 I N 1.189 121.657 120.570 -0.170 0.000 4.057 293 I HA 0.458 4.630 4.170 0.004 0.000 0.334 293 I C 0.027 176.134 176.117 -0.017 0.000 1.308 293 I CA 0.186 61.451 61.300 -0.058 0.000 1.125 293 I CB 0.393 38.377 38.000 -0.026 0.000 1.034 293 I HN 0.427 nan 8.210 nan 0.000 0.401 294 D N 0.644 121.041 120.400 -0.005 0.000 2.683 294 D HA 0.506 5.149 4.640 0.004 0.000 0.246 294 D C -1.453 174.929 176.300 0.137 0.000 1.238 294 D CA -0.397 53.623 54.000 0.033 0.000 0.759 294 D CB 2.164 42.942 40.800 -0.037 0.000 1.349 294 D HN 0.124 nan 8.370 nan 0.000 0.426 295 F N -0.662 119.228 119.950 -0.101 0.000 2.719 295 F HA 0.748 5.277 4.527 0.003 0.000 0.309 295 F C -1.343 174.425 175.800 -0.053 0.000 1.138 295 F CA -0.819 57.130 58.000 -0.085 0.000 0.943 295 F CB 1.216 40.137 39.000 -0.133 0.000 1.304 295 F HN 0.272 nan 8.300 nan 0.000 0.445 296 S N 1.201 116.906 115.700 0.009 0.000 2.588 296 S HA 0.991 5.463 4.470 0.004 0.000 0.275 296 S C -1.268 173.420 174.600 0.147 0.000 1.130 296 S CA -0.412 57.758 58.200 -0.049 0.000 0.855 296 S CB 1.679 64.846 63.200 -0.056 0.000 1.116 296 S HN 2.016 nan 8.310 nan 0.000 0.472 297 A N 0.639 123.522 122.820 0.105 0.000 2.513 297 A HA 0.674 4.996 4.320 0.004 0.000 0.296 297 A C 0.105 177.744 177.584 0.091 0.000 1.052 297 A CA -0.275 51.856 52.037 0.156 0.000 0.714 297 A CB 1.362 20.446 19.000 0.141 0.000 1.279 297 A HN 1.075 nan 8.150 nan 0.000 0.397 298 E N 1.898 122.157 120.200 0.098 0.000 2.358 298 E HA 0.049 4.402 4.350 0.004 0.000 0.195 298 E C 0.507 177.142 176.600 0.059 0.000 1.010 298 E CA 1.173 57.610 56.400 0.061 0.000 0.856 298 E CB 0.136 29.869 29.700 0.055 0.000 0.795 298 E HN 0.458 nan 8.360 nan 0.000 0.504 299 K N -0.976 119.473 120.400 0.081 0.000 2.535 299 K HA 0.373 4.696 4.320 0.004 0.000 0.250 299 K C -0.556 176.079 176.600 0.058 0.000 0.948 299 K CA 0.033 56.361 56.287 0.068 0.000 0.796 299 K CB 1.405 33.953 32.500 0.081 0.000 1.216 299 K HN 0.174 nan 8.250 nan 0.000 0.432 300 G N 3.090 111.909 108.800 0.033 0.000 2.160 300 G HA2 -0.274 3.688 3.960 0.004 0.000 0.244 300 G HA3 -0.274 3.688 3.960 0.004 0.000 0.244 300 G C 0.521 175.421 174.900 0.000 0.000 1.022 300 G CA 0.669 45.777 45.100 0.013 0.000 0.741 300 G HN 0.828 nan 8.290 nan 0.000 0.508 301 E N -0.083 120.132 120.200 0.025 0.000 2.058 301 E HA -0.007 4.346 4.350 0.004 0.000 0.194 301 E C 2.820 179.460 176.600 0.067 0.000 0.997 301 E CA 1.797 58.231 56.400 0.057 0.000 0.801 301 E CB -0.315 29.420 29.700 0.058 0.000 0.746 301 E HN 0.930 nan 8.360 nan 0.000 0.450 302 A N 0.347 123.191 122.820 0.040 0.000 1.933 302 A HA -0.148 4.175 4.320 0.004 0.000 0.218 302 A C 2.389 179.983 177.584 0.017 0.000 1.175 302 A CA 1.506 53.564 52.037 0.036 0.000 0.628 302 A CB -0.597 18.417 19.000 0.023 0.000 0.814 302 A HN 0.242 nan 8.150 nan 0.000 0.444 303 V N -0.434 119.482 119.914 0.005 0.000 2.427 303 V HA -0.192 3.931 4.120 0.004 0.000 0.248 303 V C 2.455 178.514 176.094 -0.059 0.000 1.051 303 V CA 1.767 64.073 62.300 0.009 0.000 1.048 303 V CB -0.679 31.169 31.823 0.041 0.000 0.666 303 V HN 0.585 nan 8.190 nan 0.000 0.456 304 L N 0.628 121.771 121.223 -0.134 0.000 2.046 304 L HA -0.189 4.154 4.340 0.004 0.000 0.208 304 L C 2.422 179.066 176.870 -0.376 0.000 1.077 304 L CA 2.296 56.945 54.840 -0.319 0.000 0.747 304 L CB -0.767 41.076 42.059 -0.360 0.000 0.896 304 L HN 0.293 nan 8.230 nan 0.000 0.432 305 K N -0.804 119.479 120.400 -0.196 0.000 2.026 305 K HA -0.206 4.117 4.320 0.004 0.000 0.208 305 K C 1.777 178.280 176.600 -0.162 0.000 1.048 305 K CA 1.861 58.044 56.287 -0.172 0.000 0.929 305 K CB -0.187 32.412 32.500 0.165 0.000 0.713 305 K HN 0.343 nan 8.250 nan 0.000 0.439 306 D N 0.767 121.115 120.400 -0.087 0.000 2.144 306 D HA -0.170 4.472 4.640 0.004 0.000 0.199 306 D C 1.844 178.087 176.300 -0.096 0.000 0.984 306 D CA 0.843 54.809 54.000 -0.057 0.000 0.834 306 D CB -0.219 40.580 40.800 -0.002 0.000 0.955 306 D HN 0.178 nan 8.370 nan 0.000 0.465 307 L N 0.790 121.917 121.223 -0.159 0.000 2.017 307 L HA -0.105 4.237 4.340 0.004 0.000 0.208 307 L C 2.089 178.800 176.870 -0.266 0.000 1.073 307 L CA 1.463 56.163 54.840 -0.233 0.000 0.745 307 L CB -0.669 41.098 42.059 -0.486 0.000 0.894 307 L HN -0.019 nan 8.230 nan 0.000 0.432 308 I N 0.145 120.499 120.570 -0.360 0.000 2.361 308 I HA -0.251 3.921 4.170 0.004 0.000 0.251 308 I C 1.373 177.351 176.117 -0.232 0.000 1.133 308 I CA 0.992 62.074 61.300 -0.363 0.000 1.413 308 I CB -0.423 37.229 38.000 -0.581 0.000 1.073 308 I HN 0.372 nan 8.210 nan 0.000 0.424 309 N N 0.074 118.665 118.700 -0.183 0.000 2.383 309 N HA -0.015 4.727 4.740 0.004 0.000 0.192 309 N C 1.509 176.974 175.510 -0.075 0.000 1.141 309 N CA 0.445 53.432 53.050 -0.105 0.000 0.851 309 N CB -0.094 38.352 38.487 -0.068 0.000 0.976 309 N HN 0.293 nan 8.380 nan 0.000 0.465 310 T N 0.754 115.259 114.554 -0.082 0.000 2.635 310 T HA -0.154 4.199 4.350 0.004 0.000 0.267 310 T C 0.566 175.239 174.700 -0.044 0.000 1.040 310 T CA 1.757 63.825 62.100 -0.052 0.000 1.156 310 T CB -0.089 68.750 68.868 -0.049 0.000 0.863 310 T HN 0.574 nan 8.240 nan 0.000 0.430 311 D N -1.538 118.832 120.400 -0.051 0.000 2.768 311 D HA 0.234 4.876 4.640 0.004 0.000 0.327 311 D C 0.591 176.866 176.300 -0.042 0.000 1.302 311 D CA -0.735 53.241 54.000 -0.039 0.000 0.897 311 D CB 0.212 40.994 40.800 -0.031 0.000 1.420 311 D HN -0.212 nan 8.370 nan 0.000 0.494 312 E N 0.023 120.205 120.200 -0.031 0.000 2.118 312 E HA -0.111 4.241 4.350 0.004 0.000 0.195 312 E C 1.891 178.474 176.600 -0.029 0.000 0.992 312 E CA 1.774 58.158 56.400 -0.027 0.000 0.804 312 E CB -0.671 29.018 29.700 -0.018 0.000 0.741 312 E HN 0.647 nan 8.360 nan 0.000 0.458 313 G N 0.295 109.078 108.800 -0.029 0.000 2.484 313 G HA2 -0.193 3.769 3.960 0.004 0.000 0.218 313 G HA3 -0.193 3.769 3.960 0.004 0.000 0.218 313 G C 1.594 176.469 174.900 -0.041 0.000 1.130 313 G CA 0.962 46.044 45.100 -0.029 0.000 0.784 313 G HN 0.376 nan 8.290 nan 0.000 0.543 314 S N -0.221 115.442 115.700 -0.062 0.000 2.607 314 S HA 0.125 4.597 4.470 0.004 0.000 0.224 314 S C 1.741 176.271 174.600 -0.117 0.000 0.969 314 S CA -0.002 58.141 58.200 -0.096 0.000 0.927 314 S CB 0.053 63.182 63.200 -0.119 0.000 0.772 314 S HN 0.390 nan 8.310 nan 0.000 0.533 315 R N 0.418 120.867 120.500 -0.085 0.000 2.393 315 R HA 0.358 4.701 4.340 0.004 0.000 0.244 315 R C 0.366 176.678 176.300 0.021 0.000 0.920 315 R CA -0.046 56.000 56.100 -0.090 0.000 1.076 315 R CB 0.365 30.605 30.300 -0.098 0.000 1.119 315 R HN 0.318 nan 8.270 nan 0.000 0.524 316 R N -0.153 120.383 120.500 0.060 0.000 2.930 316 R HA 0.480 4.822 4.340 0.004 0.000 0.257 316 R C -0.838 175.529 176.300 0.111 0.000 1.107 316 R CA -0.939 55.241 56.100 0.135 0.000 0.999 316 R CB 1.520 31.857 30.300 0.062 0.000 1.209 316 R HN -0.079 nan 8.270 nan 0.000 0.486 317 L N 0.072 121.342 121.223 0.078 0.000 2.307 317 L HA 0.415 4.758 4.340 0.004 0.000 0.282 317 L C 1.022 177.862 176.870 -0.050 0.000 1.051 317 L CA -0.126 54.715 54.840 0.001 0.000 0.804 317 L CB 1.718 43.731 42.059 -0.076 0.000 1.197 317 L HN 0.948 nan 8.230 nan 0.000 0.431 318 G N 1.630 110.378 108.800 -0.086 0.000 3.228 318 G HA2 0.136 4.098 3.960 0.004 0.000 0.245 318 G HA3 0.136 4.098 3.960 0.004 0.000 0.245 318 G C 0.043 174.903 174.900 -0.067 0.000 1.051 318 G CA 0.083 45.127 45.100 -0.093 0.000 0.809 318 G HN 0.594 nan 8.290 nan 0.000 0.531 319 E N 0.207 120.368 120.200 -0.064 0.000 2.363 319 E HA 0.418 4.771 4.350 0.004 0.000 0.281 319 E C -1.490 175.076 176.600 -0.058 0.000 0.953 319 E CA -0.724 55.690 56.400 0.024 0.000 0.778 319 E CB 2.744 32.550 29.700 0.176 0.000 1.220 319 E HN 0.100 nan 8.360 nan 0.000 0.431 320 V N 0.128 120.008 119.914 -0.057 0.000 2.555 320 V HA 1.014 5.137 4.120 0.004 0.000 0.302 320 V C -0.690 175.401 176.094 -0.005 0.000 1.038 320 V CA -0.413 61.841 62.300 -0.076 0.000 0.887 320 V CB 1.218 33.021 31.823 -0.033 0.000 0.991 320 V HN 0.735 nan 8.190 nan 0.000 0.434 321 A N 5.438 128.183 122.820 -0.125 0.000 2.398 321 A HA 0.850 5.172 4.320 0.004 0.000 0.301 321 A C -1.017 176.496 177.584 -0.120 0.000 1.041 321 A CA -0.669 51.290 52.037 -0.129 0.000 0.711 321 A CB 1.463 19.980 19.000 -0.806 0.000 1.240 321 A HN 1.000 nan 8.150 nan 0.000 0.420 322 L N 2.499 123.761 121.223 0.066 0.000 2.296 322 L HA 0.704 5.047 4.340 0.004 0.000 0.286 322 L C -0.895 175.997 176.870 0.036 0.000 1.023 322 L CA -0.918 53.857 54.840 -0.109 0.000 0.812 322 L CB 1.717 43.620 42.059 -0.260 0.000 1.223 322 L HN 0.426 nan 8.230 nan 0.000 0.421 323 V N 3.981 123.915 119.914 0.033 0.000 2.569 323 V HA 0.378 4.501 4.120 0.004 0.000 0.301 323 V C -2.240 173.897 176.094 0.073 0.000 1.044 323 V CA -1.553 60.808 62.300 0.102 0.000 0.874 323 V CB 2.224 34.134 31.823 0.145 0.000 1.002 323 V HN 0.582 nan 8.190 nan 0.000 0.424 324 P HA 0.172 nan 4.420 nan 0.000 0.271 324 P C 0.253 177.452 177.300 -0.169 0.000 1.216 324 P CA 0.045 62.913 63.100 -0.385 0.000 0.776 324 P CB 1.265 32.661 31.700 -0.507 0.000 0.881 325 D N 0.896 121.183 120.400 -0.188 0.000 2.178 325 D HA -0.176 4.466 4.640 0.004 0.000 0.201 325 D C 0.285 176.541 176.300 -0.073 0.000 0.980 325 D CA 1.084 55.031 54.000 -0.088 0.000 0.842 325 D CB -0.212 40.535 40.800 -0.088 0.000 0.948 325 D HN 0.271 nan 8.370 nan 0.000 0.472 326 D N -0.027 120.311 120.400 -0.104 0.000 2.483 326 D HA 0.191 4.834 4.640 0.004 0.000 0.220 326 D C -1.147 175.136 176.300 -0.027 0.000 1.173 326 D CA -0.150 53.816 54.000 -0.057 0.000 0.964 326 D CB -0.266 40.498 40.800 -0.060 0.000 1.046 326 D HN 0.124 nan 8.370 nan 0.000 0.517 327 S N 1.931 117.628 115.700 -0.006 0.000 2.588 327 S HA 0.496 4.968 4.470 0.004 0.000 0.269 327 S C -2.440 172.169 174.600 0.016 0.000 1.157 327 S CA -1.107 57.103 58.200 0.018 0.000 0.824 327 S CB 1.819 65.043 63.200 0.041 0.000 1.126 327 S HN -0.029 nan 8.310 nan 0.000 0.464 328 P HA 0.099 nan 4.420 nan 0.000 0.218 328 P C 1.185 178.488 177.300 0.005 0.000 1.149 328 P CA 0.823 63.914 63.100 -0.016 0.000 0.817 328 P CB -0.083 31.577 31.700 -0.068 0.000 0.785 329 I N -1.327 119.258 120.570 0.026 0.000 2.339 329 I HA -0.138 4.034 4.170 0.004 0.000 0.245 329 I C 2.500 178.693 176.117 0.128 0.000 1.096 329 I CA 1.192 62.537 61.300 0.075 0.000 1.408 329 I CB -0.955 37.085 38.000 0.068 0.000 1.092 329 I HN -0.031 nan 8.210 nan 0.000 0.423 330 S N 1.553 117.308 115.700 0.093 0.000 2.374 330 S HA -0.224 4.249 4.470 0.004 0.000 0.227 330 S C 1.798 176.419 174.600 0.036 0.000 1.037 330 S CA 1.957 60.196 58.200 0.064 0.000 1.024 330 S CB -0.410 62.814 63.200 0.040 0.000 0.861 330 S HN 0.401 nan 8.310 nan 0.000 0.456 331 N N 1.041 119.758 118.700 0.028 0.000 2.519 331 N HA 0.014 4.757 4.740 0.004 0.000 0.186 331 N C 1.505 177.027 175.510 0.020 0.000 1.062 331 N CA 0.530 53.589 53.050 0.014 0.000 0.910 331 N CB -0.340 38.151 38.487 0.007 0.000 0.958 331 N HN 0.535 nan 8.380 nan 0.000 0.445 332 R N 0.432 120.958 120.500 0.044 0.000 2.236 332 R HA 0.095 4.437 4.340 0.004 0.000 0.208 332 R C -0.120 176.178 176.300 -0.003 0.000 1.036 332 R CA 0.126 56.254 56.100 0.046 0.000 1.001 332 R CB -0.252 30.120 30.300 0.119 0.000 0.896 332 R HN 0.268 nan 8.270 nan 0.000 0.464 333 N N 0.270 118.956 118.700 -0.024 0.000 2.725 333 N HA -0.152 4.590 4.740 0.004 0.000 0.251 333 N C -1.338 174.094 175.510 -0.131 0.000 1.031 333 N CA 0.889 53.901 53.050 -0.062 0.000 0.720 333 N CB -0.660 37.803 38.487 -0.041 0.000 0.930 333 N HN 0.090 nan 8.380 nan 0.000 0.543 334 T N 0.733 115.141 114.554 -0.243 0.000 2.881 334 T HA 0.461 4.814 4.350 0.004 0.000 0.291 334 T C 0.221 174.472 174.700 -0.749 0.000 0.990 334 T CA -0.567 61.233 62.100 -0.500 0.000 0.976 334 T CB 1.256 69.744 68.868 -0.634 0.000 0.970 334 T HN 0.106 nan 8.240 nan 0.000 0.438 335 I N 3.296 123.503 120.570 -0.606 0.000 2.471 335 I HA 0.191 4.364 4.170 0.004 0.000 0.286 335 I C 0.365 176.054 176.117 -0.713 0.000 1.079 335 I CA -0.058 60.874 61.300 -0.612 0.000 1.398 335 I CB 0.527 38.132 38.000 -0.658 0.000 1.403 335 I HN 0.673 nan 8.210 nan 0.000 0.530 336 F N 4.327 124.219 119.950 -0.096 0.000 2.721 336 F HA 0.145 4.675 4.527 0.005 0.000 0.301 336 F C 0.421 176.500 175.800 0.465 0.000 1.096 336 F CA -0.462 57.659 58.000 0.200 0.000 1.308 336 F CB -0.300 39.000 39.000 0.500 0.000 1.086 336 F HN 0.356 nan 8.300 nan 0.000 0.587 337 Y N 0.359 120.857 120.300 0.330 0.000 3.491 337 Y HA -0.327 4.225 4.550 0.005 0.000 0.215 337 Y C 0.454 176.451 175.900 0.162 0.000 1.219 337 Y CA 0.600 58.827 58.100 0.212 0.000 1.485 337 Y CB -1.888 36.663 38.460 0.153 0.000 1.450 337 Y HN 0.319 nan 8.280 nan 0.000 0.603 338 N N -1.175 117.711 118.700 0.311 0.000 2.369 338 N HA 0.204 4.946 4.740 0.004 0.000 0.287 338 N C 0.534 176.121 175.510 0.128 0.000 1.067 338 N CA 0.257 53.372 53.050 0.108 0.000 0.888 338 N CB 1.786 40.342 38.487 0.115 0.000 1.616 338 N HN 0.006 nan 8.380 nan 0.000 0.482 339 T N 2.391 116.978 114.554 0.054 0.000 2.746 339 T HA -0.129 4.224 4.350 0.004 0.000 0.267 339 T C 1.831 176.582 174.700 0.086 0.000 1.039 339 T CA 1.096 63.238 62.100 0.071 0.000 1.142 339 T CB -0.131 68.772 68.868 0.058 0.000 0.866 339 T HN 0.477 nan 8.240 nan 0.000 0.444 340 L N 0.492 121.748 121.223 0.056 0.000 2.042 340 L HA -0.056 4.286 4.340 0.004 0.000 0.210 340 L C 1.855 178.915 176.870 0.316 0.000 1.076 340 L CA 1.858 56.770 54.840 0.120 0.000 0.749 340 L CB -0.782 41.295 42.059 0.029 0.000 0.893 340 L HN 0.136 nan 8.230 nan 0.000 0.432 341 F N -0.294 119.768 119.950 0.187 0.000 2.179 341 F HA -0.038 4.492 4.527 0.004 0.000 0.292 341 F C 2.443 178.365 175.800 0.203 0.000 1.089 341 F CA 0.805 58.892 58.000 0.146 0.000 1.295 341 F CB -1.279 37.752 39.000 0.052 0.000 1.041 341 F HN 0.147 nan 8.300 nan 0.000 0.487 342 D N 0.412 121.071 120.400 0.432 0.000 2.117 342 D HA -0.170 4.472 4.640 0.004 0.000 0.198 342 D C 2.134 178.535 176.300 0.168 0.000 0.982 342 D CA 1.323 55.494 54.000 0.284 0.000 0.828 342 D CB -0.483 40.440 40.800 0.204 0.000 0.967 342 D HN 0.513 nan 8.370 nan 0.000 0.464 343 E N 0.558 120.807 120.200 0.080 0.000 2.267 343 E HA -0.165 4.188 4.350 0.004 0.000 0.197 343 E C 0.930 177.612 176.600 0.136 0.000 0.998 343 E CA 0.851 57.191 56.400 -0.101 0.000 0.830 343 E CB -0.146 29.258 29.700 -0.494 0.000 0.751 343 E HN 0.093 nan 8.360 nan 0.000 0.491 344 N N 0.078 118.901 118.700 0.205 0.000 2.276 344 N HA 0.153 4.895 4.740 0.004 0.000 0.212 344 N C 0.297 175.927 175.510 0.200 0.000 1.127 344 N CA 0.656 53.848 53.050 0.238 0.000 0.834 344 N CB 1.316 39.954 38.487 0.252 0.000 1.014 344 N HN 0.311 nan 8.380 nan 0.000 0.491 345 A N -0.537 122.398 122.820 0.192 0.000 2.419 345 A HA 0.676 4.998 4.320 0.004 0.000 0.233 345 A C 0.551 178.207 177.584 0.120 0.000 1.217 345 A CA 0.123 52.252 52.037 0.155 0.000 0.944 345 A CB 0.614 19.721 19.000 0.179 0.000 1.025 345 A HN 0.153 nan 8.150 nan 0.000 0.524 346 A N -1.564 121.343 122.820 0.145 0.000 2.605 346 A HA 0.508 4.830 4.320 0.004 0.000 0.294 346 A C -0.463 177.211 177.584 0.150 0.000 1.062 346 A CA -0.494 51.610 52.037 0.112 0.000 0.682 346 A CB -0.116 18.928 19.000 0.074 0.000 1.278 346 A HN 0.384 nan 8.150 nan 0.000 0.410 347 C N 3.405 122.743 119.300 0.062 0.000 2.597 347 C HA 0.485 4.948 4.460 0.004 0.000 0.412 347 C C 0.515 175.493 174.990 -0.020 0.000 1.348 347 C CA 0.614 59.612 59.018 -0.034 0.000 1.769 347 C CB -1.484 26.184 27.740 -0.120 0.000 2.641 347 C HN 0.914 nan 8.230 nan 0.000 0.612 348 H N 1.203 120.191 119.070 -0.136 0.000 2.985 348 H HA 0.798 5.356 4.556 0.003 0.000 0.360 348 H C -1.508 173.609 175.328 -0.352 0.000 1.221 348 H CA -1.138 54.756 56.048 -0.256 0.000 1.121 348 H CB 0.772 30.450 29.762 -0.140 0.000 1.854 348 H HN 0.522 nan 8.280 nan 0.000 0.551 349 L N 0.520 121.442 121.223 -0.502 0.000 2.309 349 L HA 0.785 5.127 4.340 0.004 0.000 0.261 349 L C -0.346 176.273 176.870 -0.418 0.000 1.021 349 L CA -1.267 53.243 54.840 -0.549 0.000 0.823 349 L CB 2.139 43.711 42.059 -0.811 0.000 1.366 349 L HN 0.848 nan 8.230 nan 0.000 0.423 350 A N 1.471 124.166 122.820 -0.208 0.000 2.356 350 A HA 0.675 4.997 4.320 0.004 0.000 0.310 350 A C -0.678 176.862 177.584 -0.074 0.000 1.075 350 A CA -0.538 51.385 52.037 -0.191 0.000 0.746 350 A CB 1.053 19.690 19.000 -0.605 0.000 1.221 350 A HN 0.448 nan 8.150 nan 0.000 0.443 351 I N 2.183 122.786 120.570 0.055 0.000 2.588 351 I HA 0.415 4.587 4.170 0.004 0.000 0.283 351 I C 1.281 177.308 176.117 -0.150 0.000 1.119 351 I CA 2.041 63.332 61.300 -0.014 0.000 1.419 351 I CB -0.058 37.906 38.000 -0.060 0.000 1.394 351 I HN 1.235 nan 8.210 nan 0.000 0.562 352 G N 5.249 113.990 108.800 -0.099 0.000 2.475 352 G HA2 -0.203 3.760 3.960 0.004 0.000 0.223 352 G HA3 -0.203 3.760 3.960 0.004 0.000 0.223 352 G C -0.140 174.711 174.900 -0.082 0.000 1.201 352 G CA -0.089 44.957 45.100 -0.089 0.000 0.962 352 G HN 0.695 nan 8.290 nan 0.000 0.586 353 S N 0.825 116.501 115.700 -0.039 0.000 2.516 353 S HA 0.561 5.034 4.470 0.004 0.000 0.282 353 S C 0.924 175.479 174.600 -0.076 0.000 1.286 353 S CA 0.850 59.024 58.200 -0.043 0.000 1.066 353 S CB -0.092 63.080 63.200 -0.046 0.000 0.884 353 S HN 1.986 nan 8.310 nan 0.000 0.491 354 A N 4.872 127.621 122.820 -0.117 0.000 2.386 354 A HA 0.456 4.779 4.320 0.004 0.000 0.248 354 A C -0.798 176.629 177.584 -0.262 0.000 1.082 354 A CA -0.231 51.704 52.037 -0.169 0.000 0.789 354 A CB 0.007 18.955 19.000 -0.087 0.000 1.025 354 A HN 0.843 nan 8.150 nan 0.000 0.490 355 Y N 0.987 121.178 120.300 -0.182 0.000 2.359 355 Y HA 0.350 4.903 4.550 0.004 0.000 0.334 355 Y C 1.481 177.114 175.900 -0.444 0.000 1.058 355 Y CA 0.337 58.155 58.100 -0.470 0.000 1.244 355 Y CB 0.779 38.665 38.460 -0.957 0.000 1.187 355 Y HN 0.751 nan 8.280 nan 0.000 0.510 356 A N 3.889 126.614 122.820 -0.158 0.000 2.024 356 A HA -0.221 4.101 4.320 0.004 0.000 0.220 356 A C 1.587 179.175 177.584 0.006 0.000 1.164 356 A CA 1.513 53.525 52.037 -0.043 0.000 0.643 356 A CB -1.119 17.904 19.000 0.038 0.000 0.806 356 A HN 0.858 nan 8.150 nan 0.000 0.451 357 F N -1.154 118.899 119.950 0.172 0.000 2.802 357 F HA 0.212 4.741 4.527 0.004 0.000 0.300 357 F C 0.995 176.850 175.800 0.091 0.000 1.168 357 F CA 0.296 58.368 58.000 0.121 0.000 1.433 357 F CB -1.251 37.819 39.000 0.117 0.000 1.115 357 F HN 0.149 nan 8.300 nan 0.000 0.582 358 N N 0.587 119.298 118.700 0.019 0.000 2.314 358 N HA 0.271 5.013 4.740 0.004 0.000 0.200 358 N C -0.347 175.184 175.510 0.035 0.000 1.135 358 N CA -0.075 52.997 53.050 0.037 0.000 0.835 358 N CB 0.534 39.022 38.487 0.002 0.000 0.989 358 N HN 0.344 nan 8.380 nan 0.000 0.478 359 I N 0.039 120.641 120.570 0.054 0.000 2.802 359 I HA 0.113 4.285 4.170 0.004 0.000 0.298 359 I C -0.876 175.275 176.117 0.057 0.000 1.176 359 I CA -0.834 60.495 61.300 0.049 0.000 1.025 359 I CB 2.169 40.191 38.000 0.036 0.000 1.243 359 I HN -0.084 nan 8.210 nan 0.000 0.424 360 Q N 4.480 124.303 119.800 0.039 0.000 2.263 360 Q HA 0.204 4.547 4.340 0.004 0.000 0.289 360 Q C 0.913 176.938 176.000 0.041 0.000 1.061 360 Q CA 1.508 57.333 55.803 0.037 0.000 0.927 360 Q CB 0.494 29.242 28.738 0.018 0.000 1.154 360 Q HN 1.023 nan 8.270 nan 0.000 0.378 361 G N 2.707 111.537 108.800 0.049 0.000 2.184 361 G HA2 -0.323 3.639 3.960 0.004 0.000 0.264 361 G HA3 -0.323 3.639 3.960 0.004 0.000 0.264 361 G C 0.640 175.573 174.900 0.056 0.000 0.975 361 G CA 0.376 45.505 45.100 0.048 0.000 0.642 361 G HN 0.892 nan 8.290 nan 0.000 0.536 362 G N 0.316 109.156 108.800 0.067 0.000 2.408 362 G HA2 0.051 4.013 3.960 0.004 0.000 0.217 362 G HA3 0.051 4.013 3.960 0.004 0.000 0.217 362 G C 1.881 176.826 174.900 0.075 0.000 1.150 362 G CA 2.264 47.402 45.100 0.063 0.000 0.776 362 G HN 1.433 nan 8.290 nan 0.000 0.542 363 T N -0.728 113.889 114.554 0.106 0.000 2.962 363 T HA -0.003 4.349 4.350 0.004 0.000 0.270 363 T C 1.671 176.421 174.700 0.083 0.000 1.088 363 T CA 1.381 63.551 62.100 0.117 0.000 1.127 363 T CB 0.003 68.965 68.868 0.156 0.000 0.883 363 T HN 0.248 nan 8.240 nan 0.000 0.493 364 E N 0.476 120.716 120.200 0.067 0.000 2.479 364 E HA 0.313 4.666 4.350 0.004 0.000 0.193 364 E C 0.444 177.069 176.600 0.042 0.000 1.049 364 E CA -0.011 56.420 56.400 0.052 0.000 0.870 364 E CB -0.091 29.637 29.700 0.045 0.000 0.944 364 E HN 0.619 nan 8.360 nan 0.000 0.492 365 M N 1.367 120.992 119.600 0.041 0.000 2.235 365 M HA 0.097 4.579 4.480 0.004 0.000 0.351 365 M C 0.721 177.037 176.300 0.026 0.000 1.178 365 M CA -0.218 55.101 55.300 0.031 0.000 1.143 365 M CB 1.026 33.643 32.600 0.028 0.000 1.530 365 M HN -0.120 nan 8.290 nan 0.000 0.461 366 T N -0.907 113.660 114.554 0.021 0.000 2.748 366 T HA 0.078 4.430 4.350 0.004 0.000 0.304 366 T C 1.051 175.758 174.700 0.012 0.000 1.041 366 T CA -0.834 61.275 62.100 0.016 0.000 1.033 366 T CB 0.834 69.710 68.868 0.013 0.000 0.995 366 T HN 0.563 nan 8.240 nan 0.000 0.536 367 V N 1.219 121.138 119.914 0.008 0.000 2.392 367 V HA -0.184 3.939 4.120 0.004 0.000 0.249 367 V C 2.323 178.419 176.094 0.003 0.000 1.059 367 V CA 2.425 64.727 62.300 0.003 0.000 1.051 367 V CB -1.015 30.808 31.823 -0.000 0.000 0.658 367 V HN 0.948 nan 8.190 nan 0.000 0.455 368 E N 0.031 120.234 120.200 0.005 0.000 2.112 368 E HA -0.143 4.210 4.350 0.004 0.000 0.190 368 E C 2.108 178.713 176.600 0.007 0.000 0.979 368 E CA 1.421 57.824 56.400 0.005 0.000 0.814 368 E CB -0.246 29.457 29.700 0.005 0.000 0.762 368 E HN 0.732 nan 8.360 nan 0.000 0.460 369 E N 0.965 121.171 120.200 0.010 0.000 2.152 369 E HA -0.111 4.242 4.350 0.004 0.000 0.192 369 E C 1.797 178.405 176.600 0.012 0.000 0.983 369 E CA 0.686 57.094 56.400 0.013 0.000 0.818 369 E CB -0.007 29.703 29.700 0.016 0.000 0.758 369 E HN 0.138 nan 8.360 nan 0.000 0.467 370 K N 0.793 121.199 120.400 0.010 0.000 1.991 370 K HA -0.157 4.165 4.320 0.004 0.000 0.212 370 K C 2.162 178.763 176.600 0.003 0.000 1.049 370 K CA 1.327 57.618 56.287 0.007 0.000 0.932 370 K CB -0.194 32.308 32.500 0.002 0.000 0.717 370 K HN 0.089 nan 8.250 nan 0.000 0.441 371 I N 0.759 121.330 120.570 0.001 0.000 2.208 371 I HA -0.300 3.873 4.170 0.004 0.000 0.245 371 I C 2.391 178.511 176.117 0.005 0.000 1.097 371 I CA 1.289 62.589 61.300 0.000 0.000 1.363 371 I CB -0.320 37.680 38.000 -0.000 0.000 1.051 371 I HN 0.213 nan 8.210 nan 0.000 0.413 372 A N 0.324 123.149 122.820 0.008 0.000 2.014 372 A HA -0.155 4.168 4.320 0.004 0.000 0.218 372 A C 2.380 179.973 177.584 0.015 0.000 1.163 372 A CA 1.590 53.634 52.037 0.012 0.000 0.652 372 A CB -0.617 18.391 19.000 0.013 0.000 0.808 372 A HN 0.526 nan 8.150 nan 0.000 0.449 373 S N -1.911 113.798 115.700 0.015 0.000 2.515 373 S HA 0.325 4.798 4.470 0.004 0.000 0.231 373 S C 1.407 176.018 174.600 0.018 0.000 0.987 373 S CA 1.242 59.453 58.200 0.019 0.000 0.936 373 S CB -0.212 63.000 63.200 0.020 0.000 0.766 373 S HN 1.816 nan 8.310 nan 0.000 0.528 374 G N 0.216 109.022 108.800 0.010 0.000 2.192 374 G HA2 -0.150 3.812 3.960 0.004 0.000 0.193 374 G HA3 -0.150 3.812 3.960 0.004 0.000 0.193 374 G C -0.157 174.737 174.900 -0.009 0.000 0.999 374 G CA -0.156 44.946 45.100 0.002 0.000 0.659 374 G HN 0.477 nan 8.290 nan 0.000 0.503 375 L N 1.550 122.768 121.223 -0.009 0.000 2.281 375 L HA 0.367 4.709 4.340 0.004 0.000 0.285 375 L C 0.666 177.522 176.870 -0.023 0.000 1.074 375 L CA -0.861 53.966 54.840 -0.021 0.000 0.817 375 L CB 0.934 42.981 42.059 -0.020 0.000 1.168 375 L HN 0.191 nan 8.230 nan 0.000 0.434 376 N N 2.230 120.911 118.700 -0.032 0.000 2.492 376 N HA 0.028 4.770 4.740 0.004 0.000 0.260 376 N C -0.898 174.591 175.510 -0.035 0.000 1.215 376 N CA 0.179 53.212 53.050 -0.029 0.000 0.923 376 N CB 0.725 39.193 38.487 -0.031 0.000 1.092 376 N HN 0.486 nan 8.380 nan 0.000 0.448 377 D N 0.242 120.626 120.400 -0.027 0.000 2.481 377 D HA 0.651 5.293 4.640 0.004 0.000 0.244 377 D C -1.396 174.888 176.300 -0.027 0.000 1.057 377 D CA -0.284 53.699 54.000 -0.029 0.000 0.848 377 D CB 1.140 41.927 40.800 -0.021 0.000 1.388 377 D HN 0.342 nan 8.370 nan 0.000 0.475 378 S N 1.772 117.456 115.700 -0.027 0.000 2.567 378 S HA 0.257 4.730 4.470 0.004 0.000 0.270 378 S C -0.265 174.326 174.600 -0.015 0.000 1.152 378 S CA -0.698 57.487 58.200 -0.024 0.000 0.835 378 S CB 0.978 64.158 63.200 -0.033 0.000 1.115 378 S HN 0.410 nan 8.310 nan 0.000 0.459 379 N N 0.605 119.299 118.700 -0.011 0.000 2.515 379 N HA 0.058 4.801 4.740 0.004 0.000 0.185 379 N C 0.537 176.057 175.510 0.017 0.000 1.109 379 N CA 1.138 54.190 53.050 0.002 0.000 0.903 379 N CB -0.048 38.438 38.487 -0.003 0.000 0.969 379 N HN 0.601 nan 8.380 nan 0.000 0.450 380 V N -1.956 117.965 119.914 0.012 0.000 2.919 380 V HA 0.595 4.717 4.120 0.004 0.000 0.316 380 V C -0.844 175.280 176.094 0.051 0.000 1.077 380 V CA -0.975 61.346 62.300 0.035 0.000 0.977 380 V CB 2.356 34.189 31.823 0.015 0.000 1.039 380 V HN 0.176 nan 8.190 nan 0.000 0.441 381 H N 1.227 120.276 119.070 -0.035 0.000 3.240 381 H HA 0.740 5.298 4.556 0.004 0.000 0.326 381 H C -1.937 173.386 175.328 -0.008 0.000 1.015 381 H CA -0.376 55.633 56.048 -0.065 0.000 1.504 381 H CB 1.752 31.434 29.762 -0.134 0.000 1.754 381 H HN 0.723 nan 8.280 nan 0.000 0.505 382 V N 5.363 125.169 119.914 -0.179 0.000 2.380 382 V HA 0.173 4.296 4.120 0.004 0.000 0.286 382 V C -0.400 175.680 176.094 -0.023 0.000 1.015 382 V CA -0.972 61.300 62.300 -0.047 0.000 0.834 382 V CB 1.214 32.961 31.823 -0.127 0.000 1.009 382 V HN 0.828 nan 8.190 nan 0.000 0.428 383 D N 5.384 125.807 120.400 0.038 0.000 2.458 383 D HA 0.279 4.921 4.640 0.004 0.000 0.243 383 D C -0.306 176.104 176.300 0.183 0.000 1.146 383 D CA 0.613 54.647 54.000 0.056 0.000 0.877 383 D CB 1.048 41.827 40.800 -0.035 0.000 1.176 383 D HN 0.499 nan 8.370 nan 0.000 0.461 384 F N -0.493 119.496 119.950 0.065 0.000 2.565 384 F HA 0.614 5.142 4.527 0.002 0.000 0.313 384 F C -0.941 174.926 175.800 0.112 0.000 1.091 384 F CA -1.459 56.622 58.000 0.135 0.000 0.915 384 F CB 1.065 40.226 39.000 0.268 0.000 1.208 384 F HN -0.084 nan 8.300 nan 0.000 0.453 385 M N 4.581 124.271 119.600 0.149 0.000 2.238 385 M HA 0.439 4.921 4.480 0.004 0.000 0.350 385 M C 0.394 176.680 176.300 -0.023 0.000 1.138 385 M CA -0.550 54.768 55.300 0.029 0.000 1.040 385 M CB 1.538 34.175 32.600 0.061 0.000 1.639 385 M HN 0.821 nan 8.290 nan 0.000 0.451 386 I N -1.115 119.401 120.570 -0.090 0.000 4.439 386 I HA 0.535 4.707 4.170 0.004 0.000 0.331 386 I C 0.723 176.792 176.117 -0.081 0.000 1.345 386 I CA -0.403 60.829 61.300 -0.113 0.000 1.193 386 I CB 0.290 38.156 38.000 -0.222 0.000 1.221 386 I HN 0.595 nan 8.210 nan 0.000 0.429 387 G N 1.502 110.275 108.800 -0.045 0.000 2.507 387 G HA2 0.607 4.569 3.960 0.004 0.000 0.271 387 G HA3 0.607 4.569 3.960 0.004 0.000 0.271 387 G C -0.412 174.487 174.900 -0.002 0.000 1.189 387 G CA 0.456 45.550 45.100 -0.009 0.000 0.859 387 G HN 0.554 nan 8.290 nan 0.000 0.542 388 S N -1.971 113.732 115.700 0.005 0.000 2.655 388 S HA 0.409 4.882 4.470 0.004 0.000 0.266 388 S C 0.966 175.557 174.600 -0.016 0.000 1.149 388 S CA 0.362 58.556 58.200 -0.009 0.000 0.818 388 S CB 0.844 64.034 63.200 -0.016 0.000 1.130 388 S HN 1.373 nan 8.310 nan 0.000 0.476 389 S N 0.006 115.690 115.700 -0.027 0.000 2.522 389 S HA -0.018 4.454 4.470 0.004 0.000 0.227 389 S C 0.868 175.443 174.600 -0.041 0.000 0.986 389 S CA 1.122 59.297 58.200 -0.041 0.000 0.929 389 S CB -0.757 62.420 63.200 -0.038 0.000 0.769 389 S HN 0.847 nan 8.310 nan 0.000 0.529 390 D N 0.433 120.815 120.400 -0.029 0.000 2.363 390 D HA 0.138 4.781 4.640 0.004 0.000 0.214 390 D C 0.340 176.621 176.300 -0.031 0.000 1.093 390 D CA -0.534 53.448 54.000 -0.029 0.000 0.837 390 D CB -0.336 40.452 40.800 -0.020 0.000 0.948 390 D HN 0.380 nan 8.370 nan 0.000 0.507 391 L N 1.892 123.104 121.223 -0.019 0.000 2.410 391 L HA 0.243 4.586 4.340 0.004 0.000 0.273 391 L C -0.421 176.423 176.870 -0.043 0.000 1.144 391 L CA 0.517 55.350 54.840 -0.013 0.000 0.863 391 L CB 0.963 43.042 42.059 0.034 0.000 1.140 391 L HN -0.171 nan 8.230 nan 0.000 0.463 392 T N 6.790 121.274 114.554 -0.117 0.000 2.795 392 T HA 0.617 4.970 4.350 0.004 0.000 0.282 392 T C -0.150 174.335 174.700 -0.359 0.000 0.980 392 T CA -0.150 61.801 62.100 -0.249 0.000 1.012 392 T CB 0.715 69.396 68.868 -0.313 0.000 0.936 392 T HN 0.428 nan 8.240 nan 0.000 0.457 393 I N 2.992 123.285 120.570 -0.462 0.000 2.436 393 I HA 0.391 4.563 4.170 0.004 0.000 0.289 393 I C -1.004 174.731 176.117 -0.637 0.000 1.010 393 I CA -1.053 59.884 61.300 -0.604 0.000 1.098 393 I CB 1.469 38.996 38.000 -0.789 0.000 1.266 393 I HN 0.589 nan 8.210 nan 0.000 0.434 394 Y N 3.323 123.411 120.300 -0.354 0.000 2.334 394 Y HA 0.601 5.152 4.550 0.001 0.000 0.328 394 Y C 0.954 176.580 175.900 -0.456 0.000 1.130 394 Y CA -0.673 57.255 58.100 -0.288 0.000 1.163 394 Y CB 1.568 39.948 38.460 -0.133 0.000 1.207 394 Y HN 0.561 nan 8.280 nan 0.000 0.471 395 G N 3.170 111.680 108.800 -0.484 0.000 2.322 395 G HA2 0.600 4.562 3.960 0.004 0.000 0.309 395 G HA3 0.600 4.562 3.960 0.004 0.000 0.309 395 G C -1.004 173.501 174.900 -0.659 0.000 1.121 395 G CA -0.589 43.825 45.100 -1.142 0.000 0.886 395 G HN 0.606 nan 8.290 nan 0.000 0.447 396 I N 2.259 122.588 120.570 -0.401 0.000 2.355 396 I HA 0.297 4.470 4.170 0.004 0.000 0.288 396 I C -0.392 175.763 176.117 0.062 0.000 0.999 396 I CA -0.581 60.665 61.300 -0.090 0.000 1.163 396 I CB 1.268 39.274 38.000 0.010 0.000 1.316 396 I HN 0.281 nan 8.210 nan 0.000 0.454 397 F N 4.010 124.138 119.950 0.296 0.000 2.440 397 F HA 0.134 4.664 4.527 0.005 0.000 0.323 397 F C 1.823 177.719 175.800 0.159 0.000 1.192 397 F CA -0.094 58.068 58.000 0.270 0.000 1.252 397 F CB 0.350 39.468 39.000 0.198 0.000 1.214 397 F HN 0.510 nan 8.300 nan 0.000 0.578 398 E N 0.339 120.724 120.200 0.308 0.000 2.160 398 E HA -0.235 4.118 4.350 0.004 0.000 0.195 398 E C 1.332 177.935 176.600 0.005 0.000 0.991 398 E CA 1.540 57.948 56.400 0.014 0.000 0.810 398 E CB -0.248 29.448 29.700 -0.006 0.000 0.742 398 E HN 0.653 nan 8.360 nan 0.000 0.466 399 D N -0.978 119.480 120.400 0.096 0.000 2.363 399 D HA -0.017 4.626 4.640 0.004 0.000 0.226 399 D C 1.278 177.624 176.300 0.076 0.000 1.020 399 D CA 0.893 54.927 54.000 0.056 0.000 0.892 399 D CB 0.225 41.044 40.800 0.033 0.000 0.900 399 D HN 0.239 nan 8.370 nan 0.000 0.531 400 G N -0.063 108.809 108.800 0.120 0.000 2.234 400 G HA2 -0.294 3.669 3.960 0.004 0.000 0.235 400 G HA3 -0.294 3.669 3.960 0.004 0.000 0.235 400 G C 0.484 175.469 174.900 0.143 0.000 0.997 400 G CA 0.317 45.480 45.100 0.105 0.000 0.623 400 G HN 0.879 nan 8.290 nan 0.000 0.514 401 S N 0.435 116.260 115.700 0.209 0.000 2.579 401 S HA 0.550 5.022 4.470 0.004 0.000 0.275 401 S C -0.027 174.777 174.600 0.339 0.000 1.345 401 S CA 0.849 59.198 58.200 0.249 0.000 1.031 401 S CB 1.505 64.853 63.200 0.247 0.000 0.892 401 S HN 1.395 nan 8.310 nan 0.000 0.529 402 K N 0.591 121.144 120.400 0.255 0.000 2.523 402 K HA 0.551 4.873 4.320 0.004 0.000 0.257 402 K C -1.270 175.478 176.600 0.246 0.000 0.932 402 K CA -0.778 55.622 56.287 0.189 0.000 0.812 402 K CB 1.804 34.338 32.500 0.058 0.000 1.326 402 K HN 0.885 nan 8.250 nan 0.000 0.433 403 E N 3.321 123.666 120.200 0.240 0.000 2.416 403 E HA 0.379 4.732 4.350 0.004 0.000 0.273 403 E C -1.101 175.613 176.600 0.191 0.000 0.935 403 E CA -1.171 55.396 56.400 0.278 0.000 0.784 403 E CB 1.585 31.503 29.700 0.363 0.000 1.301 403 E HN 0.489 nan 8.360 nan 0.000 0.454 404 L N 2.173 123.475 121.223 0.132 0.000 2.367 404 L HA 0.133 4.476 4.340 0.004 0.000 0.275 404 L C 0.624 177.501 176.870 0.013 0.000 1.129 404 L CA -0.302 54.502 54.840 -0.060 0.000 0.839 404 L CB 1.021 43.040 42.059 -0.067 0.000 1.133 404 L HN 0.559 nan 8.230 nan 0.000 0.453 405 V N 2.630 122.448 119.914 -0.159 0.000 2.627 405 V HA 0.154 4.277 4.120 0.004 0.000 0.239 405 V C 0.081 176.153 176.094 -0.036 0.000 1.077 405 V CA 0.686 62.848 62.300 -0.231 0.000 1.103 405 V CB 0.126 31.686 31.823 -0.437 0.000 0.802 405 V HN 0.370 nan 8.190 nan 0.000 0.482 406 F N 0.438 120.140 119.950 -0.414 0.000 2.508 406 F HA 0.693 5.221 4.527 0.001 0.000 0.325 406 F C -0.074 175.534 175.800 -0.320 0.000 1.090 406 F CA -1.826 55.947 58.000 -0.378 0.000 0.945 406 F CB 1.625 40.353 39.000 -0.455 0.000 1.156 406 F HN 0.024 nan 8.300 nan 0.000 0.463 407 E N 2.280 122.410 120.200 -0.116 0.000 2.292 407 E HA 0.304 4.656 4.350 0.004 0.000 0.272 407 E C -0.688 175.833 176.600 -0.133 0.000 0.881 407 E CA -0.543 55.781 56.400 -0.126 0.000 0.754 407 E CB 0.951 30.596 29.700 -0.091 0.000 1.201 407 E HN 0.619 nan 8.360 nan 0.000 0.425 408 N N 2.792 121.430 118.700 -0.103 0.000 2.716 408 N HA -0.254 4.488 4.740 0.004 0.000 0.250 408 N C 0.607 176.038 175.510 -0.131 0.000 1.033 408 N CA 1.467 54.460 53.050 -0.095 0.000 0.727 408 N CB -1.404 37.036 38.487 -0.078 0.000 0.950 408 N HN 0.976 nan 8.380 nan 0.000 0.541 409 G N -1.587 107.137 108.800 -0.126 0.000 2.184 409 G HA2 -0.339 3.624 3.960 0.004 0.000 0.264 409 G HA3 -0.339 3.624 3.960 0.004 0.000 0.264 409 G C 0.045 174.646 174.900 -0.497 0.000 0.975 409 G CA 0.647 45.663 45.100 -0.139 0.000 0.642 409 G HN 0.582 nan 8.290 nan 0.000 0.536 410 N N -1.107 117.160 118.700 -0.722 0.000 2.405 410 N HA 0.458 5.200 4.740 0.004 0.000 0.285 410 N C -0.418 174.420 175.510 -1.119 0.000 1.262 410 N CA -0.766 51.681 53.050 -1.004 0.000 0.773 410 N CB 0.758 38.986 38.487 -0.431 0.000 1.490 410 N HN 0.199 nan 8.380 nan 0.000 0.486 411 W N 1.310 122.107 121.300 -0.838 0.000 2.295 411 W HA 0.262 4.927 4.660 0.007 0.000 0.335 411 W C 1.038 177.455 176.519 -0.170 0.000 1.351 411 W CA -0.373 56.723 57.345 -0.416 0.000 1.273 411 W CB 0.100 29.501 29.460 -0.098 0.000 1.214 411 W HN 0.371 nan 8.180 nan 0.000 0.563 412 A N 2.680 125.607 122.820 0.179 0.000 2.462 412 A HA 0.167 4.489 4.320 0.004 0.000 0.243 412 A C 1.582 179.288 177.584 0.204 0.000 1.076 412 A CA 0.247 52.367 52.037 0.140 0.000 0.773 412 A CB 0.377 19.458 19.000 0.135 0.000 1.010 412 A HN 0.855 nan 8.150 nan 0.000 0.493 413 S N 1.414 117.187 115.700 0.122 0.000 2.387 413 S HA -0.221 4.252 4.470 0.004 0.000 0.230 413 S C 1.477 176.147 174.600 0.118 0.000 1.035 413 S CA 2.103 60.367 58.200 0.106 0.000 1.014 413 S CB -1.119 62.118 63.200 0.063 0.000 0.836 413 S HN 1.292 nan 8.310 nan 0.000 0.466 414 T N -1.885 112.751 114.554 0.136 0.000 3.148 414 T HA 0.259 4.612 4.350 0.004 0.000 0.253 414 T C 0.421 175.228 174.700 0.179 0.000 1.134 414 T CA -0.401 61.778 62.100 0.131 0.000 1.051 414 T CB -0.657 68.287 68.868 0.127 0.000 0.959 414 T HN 0.365 nan 8.240 nan 0.000 0.525 415 F N 0.000 120.015 119.950 0.108 0.000 2.286 415 F HA 0.000 4.530 4.527 0.005 0.000 0.279 415 F CA 0.000 58.082 58.000 0.136 0.000 1.383 415 F CB 0.000 39.137 39.000 0.228 0.000 1.145 415 F HN 0.000 nan 8.300 nan 0.000 0.574