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 3gut_1_G DATA FIRST_RESID 19 DATA SEQUENCE AYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.717 177.584 0.222 0.000 1.274 19 A CA 0.000 52.153 52.037 0.193 0.000 0.836 19 A CB 0.000 19.084 19.000 0.139 0.000 0.831 20 Y N -0.059 120.258 120.300 0.028 0.000 2.790 20 Y HA 0.913 5.463 4.550 0.000 0.000 0.323 20 Y C -0.702 175.204 175.900 0.011 0.000 1.230 20 Y CA -1.964 56.144 58.100 0.014 0.000 1.121 20 Y CB 0.784 39.254 38.460 0.017 0.000 1.328 20 Y HN 0.496 nan 8.280 nan 0.000 0.514 21 V N 1.136 121.082 119.914 0.053 0.000 2.680 21 V HA 0.552 4.672 4.120 0.000 0.000 0.309 21 V C -1.059 175.058 176.094 0.039 0.000 1.052 21 V CA -0.913 61.356 62.300 -0.052 0.000 0.908 21 V CB 1.578 33.392 31.823 -0.014 0.000 1.001 21 V HN 0.886 nan 8.190 nan 0.000 0.431 22 E N 3.115 123.287 120.200 -0.047 0.000 2.308 22 E HA 0.617 4.967 4.350 0.000 0.000 0.275 22 E C -1.703 174.848 176.600 -0.082 0.000 0.890 22 E CA -1.005 55.398 56.400 0.004 0.000 0.754 22 E CB 2.144 31.888 29.700 0.073 0.000 1.207 22 E HN 0.400 nan 8.360 nan 0.000 0.426 23 I N 3.737 124.256 120.570 -0.086 0.000 2.436 23 I HA 0.059 4.229 4.170 0.000 0.000 0.289 23 I C 1.023 177.093 176.117 -0.079 0.000 1.083 23 I CA 0.163 61.377 61.300 -0.143 0.000 1.372 23 I CB 0.125 38.056 38.000 -0.116 0.000 1.408 23 I HN 0.683 nan 8.210 nan 0.000 0.516 24 I N 3.182 123.704 120.570 -0.080 0.000 2.277 24 I HA -0.037 4.133 4.170 0.000 0.000 0.243 24 I C 0.932 177.033 176.117 -0.026 0.000 1.094 24 I CA 0.927 62.202 61.300 -0.043 0.000 1.393 24 I CB 0.034 38.008 38.000 -0.044 0.000 1.078 24 I HN 0.540 nan 8.210 nan 0.000 0.417 25 E N 1.862 122.046 120.200 -0.026 0.000 2.346 25 E HA 0.155 4.505 4.350 0.000 0.000 0.239 25 E C -0.573 176.033 176.600 0.010 0.000 0.943 25 E CA -0.464 55.937 56.400 0.003 0.000 0.751 25 E CB 0.374 30.086 29.700 0.020 0.000 1.241 25 E HN 0.063 nan 8.360 nan 0.000 0.423 26 Q N 3.718 123.508 119.800 -0.017 0.000 2.540 26 Q HA 0.130 4.470 4.340 0.000 0.000 0.256 26 Q C -1.904 174.128 176.000 0.052 0.000 1.084 26 Q CA -1.033 54.725 55.803 -0.074 0.000 0.956 26 Q CB -0.025 28.530 28.738 -0.305 0.000 1.303 26 Q HN 0.478 nan 8.270 nan 0.000 0.509 27 P HA 0.138 nan 4.420 nan 0.000 0.278 27 P C -0.749 176.695 177.300 0.240 0.000 1.266 27 P CA -0.415 62.778 63.100 0.156 0.000 0.807 27 P CB 0.784 32.566 31.700 0.136 0.000 1.094 28 K N 0.791 121.285 120.400 0.156 0.000 2.298 28 K HA 0.050 4.370 4.320 0.000 0.000 0.280 28 K C 1.443 178.122 176.600 0.131 0.000 1.032 28 K CA -0.060 56.305 56.287 0.130 0.000 0.958 28 K CB 0.423 32.968 32.500 0.074 0.000 0.978 28 K HN 0.304 nan 8.250 nan 0.000 0.472 29 Q N 2.588 122.435 119.800 0.079 0.000 2.049 29 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 29 Q C 0.172 176.304 176.000 0.221 0.000 0.971 29 Q CA 1.291 57.154 55.803 0.100 0.000 0.833 29 Q CB 0.259 29.020 28.738 0.038 0.000 0.896 29 Q HN 0.480 nan 8.270 nan 0.000 0.434 30 R N -1.995 118.590 120.500 0.141 0.000 2.892 30 R HA 0.523 4.863 4.340 0.000 0.000 0.265 30 R C 0.085 176.410 176.300 0.041 0.000 1.025 30 R CA 0.096 56.255 56.100 0.099 0.000 0.982 30 R CB 1.838 32.155 30.300 0.028 0.000 1.185 30 R HN 0.255 nan 8.270 nan 0.000 0.484 31 G N 0.372 109.177 108.800 0.009 0.000 2.697 31 G HA2 -0.175 3.785 3.960 0.000 0.000 0.200 31 G HA3 -0.175 3.785 3.960 0.000 0.000 0.200 31 G C -0.135 174.767 174.900 0.004 0.000 1.106 31 G CA -0.612 44.491 45.100 0.004 0.000 0.748 31 G HN 0.315 nan 8.290 nan 0.000 0.503 32 M N 2.530 122.142 119.600 0.020 0.000 2.180 32 M HA 0.421 4.901 4.480 0.000 0.000 0.358 32 M C 0.761 177.059 176.300 -0.003 0.000 1.233 32 M CA -0.436 54.890 55.300 0.044 0.000 1.114 32 M CB 1.088 33.751 32.600 0.104 0.000 1.594 32 M HN 0.590 nan 8.290 nan 0.000 0.467 33 R N 2.193 122.705 120.500 0.020 0.000 2.407 33 R HA 0.571 4.911 4.340 0.000 0.000 0.303 33 R C -1.231 175.170 176.300 0.169 0.000 0.981 33 R CA -0.605 55.480 56.100 -0.024 0.000 0.905 33 R CB 0.756 31.058 30.300 0.004 0.000 1.099 33 R HN 0.199 nan 8.270 nan 0.000 0.459 34 F N 2.245 122.219 119.950 0.040 0.000 2.484 34 F HA 0.310 4.837 4.527 0.000 0.000 0.360 34 F C 0.842 176.667 175.800 0.041 0.000 1.101 34 F CA -0.649 57.338 58.000 -0.021 0.000 1.251 34 F CB 0.328 39.264 39.000 -0.107 0.000 1.132 34 F HN 0.346 nan 8.300 nan 0.000 0.570 35 R N 2.167 122.788 120.500 0.200 0.000 2.732 35 R HA 0.407 4.747 4.340 0.000 0.000 0.278 35 R C -0.883 175.517 176.300 0.167 0.000 0.976 35 R CA -0.966 55.275 56.100 0.234 0.000 0.963 35 R CB 0.797 31.183 30.300 0.143 0.000 1.150 35 R HN 0.408 nan 8.270 nan 0.000 0.478 36 Y N 0.826 121.125 120.300 -0.001 0.000 2.340 36 Y HA 0.183 4.733 4.550 0.000 0.000 0.327 36 Y C 1.918 177.806 175.900 -0.020 0.000 1.321 36 Y CA -0.737 57.353 58.100 -0.017 0.000 1.433 36 Y CB 0.546 39.007 38.460 0.003 0.000 1.373 36 Y HN 0.513 nan 8.280 nan 0.000 0.538 37 K N 0.211 120.685 120.400 0.123 0.000 2.097 37 K HA -0.122 4.198 4.320 0.000 0.000 0.205 37 K C 1.738 178.384 176.600 0.076 0.000 1.050 37 K CA 1.582 57.905 56.287 0.060 0.000 0.938 37 K CB -0.336 32.183 32.500 0.031 0.000 0.718 37 K HN 0.872 nan 8.250 nan 0.000 0.442 38 C N 0.588 119.952 119.300 0.107 0.000 2.491 38 C HA 0.144 4.604 4.460 0.000 0.000 0.277 38 C C 0.900 175.921 174.990 0.050 0.000 1.455 38 C CA -0.625 58.432 59.018 0.065 0.000 1.758 38 C CB -1.027 26.745 27.740 0.053 0.000 1.745 38 C HN 0.308 nan 8.230 nan 0.000 0.558 39 E N 0.776 121.020 120.200 0.073 0.000 3.466 39 E HA 0.450 4.801 4.350 0.000 0.000 0.265 39 E C 0.809 177.435 176.600 0.043 0.000 1.291 39 E CA -0.205 56.227 56.400 0.053 0.000 1.226 39 E CB 0.186 29.933 29.700 0.078 0.000 1.404 39 E HN 0.446 nan 8.360 nan 0.000 0.697 40 G N 1.022 109.845 108.800 0.038 0.000 2.093 40 G HA2 -0.234 3.726 3.960 0.000 0.000 0.250 40 G HA3 -0.234 3.726 3.960 0.000 0.000 0.250 40 G C 0.733 175.649 174.900 0.028 0.000 1.056 40 G CA 0.461 45.579 45.100 0.030 0.000 0.916 40 G HN 0.504 nan 8.290 nan 0.000 0.421 41 R N 1.477 121.989 120.500 0.020 0.000 2.204 41 R HA -0.136 4.204 4.340 0.000 0.000 0.253 41 R C 0.995 177.303 176.300 0.014 0.000 1.172 41 R CA 1.667 57.775 56.100 0.014 0.000 0.994 41 R CB -0.039 30.266 30.300 0.010 0.000 0.874 41 R HN 0.416 nan 8.270 nan 0.000 0.462 42 S N -1.886 113.825 115.700 0.019 0.000 2.500 42 S HA 0.639 5.109 4.470 0.000 0.000 0.301 42 S C -0.178 174.440 174.600 0.031 0.000 1.092 42 S CA -0.413 57.800 58.200 0.021 0.000 1.030 42 S CB 1.923 65.137 63.200 0.022 0.000 1.031 42 S HN 0.392 nan 8.310 nan 0.000 0.483 43 A N 4.386 127.225 122.820 0.032 0.000 3.909 43 A HA 0.867 5.187 4.320 0.000 0.000 0.180 43 A C 0.964 178.579 177.584 0.051 0.000 1.812 43 A CA 0.454 52.519 52.037 0.046 0.000 1.557 43 A CB -1.051 17.974 19.000 0.042 0.000 1.216 43 A HN 1.004 nan 8.150 nan 0.000 0.386 44 G N -1.804 107.031 108.800 0.059 0.000 3.212 44 G HA2 0.486 4.446 3.960 0.000 0.000 0.188 44 G HA3 0.486 4.446 3.960 0.000 0.000 0.188 44 G C -0.708 174.232 174.900 0.066 0.000 1.254 44 G CA 0.487 45.626 45.100 0.064 0.000 0.957 44 G HN 1.232 nan 8.290 nan 0.000 0.596 45 S N -0.850 114.899 115.700 0.082 0.000 2.720 45 S HA 0.446 4.916 4.470 0.000 0.000 0.278 45 S C -0.843 173.829 174.600 0.119 0.000 1.172 45 S CA -0.614 57.648 58.200 0.103 0.000 1.019 45 S CB 0.692 63.965 63.200 0.122 0.000 1.049 45 S HN 0.436 nan 8.310 nan 0.000 0.483 46 I N 6.212 126.853 120.570 0.118 0.000 2.741 46 I HA 0.192 4.362 4.170 0.000 0.000 0.288 46 I C -1.978 174.200 176.117 0.102 0.000 1.192 46 I CA -0.811 60.555 61.300 0.111 0.000 1.426 46 I CB 0.272 38.332 38.000 0.100 0.000 1.367 46 I HN 0.470 nan 8.210 nan 0.000 0.563 47 P HA 0.212 nan 4.420 nan 0.000 0.276 47 P C 0.481 177.752 177.300 -0.048 0.000 1.244 47 P CA -0.409 62.648 63.100 -0.071 0.000 0.801 47 P CB 0.756 32.438 31.700 -0.031 0.000 1.006 48 G N 0.990 109.713 108.800 -0.129 0.000 2.611 48 G HA2 -0.096 3.864 3.960 0.000 0.000 0.147 48 G HA3 -0.096 3.864 3.960 0.000 0.000 0.147 48 G C 0.468 175.383 174.900 0.025 0.000 1.798 48 G CA 0.594 45.675 45.100 -0.031 0.000 0.973 48 G HN 0.643 nan 8.290 nan 0.000 0.416 49 E N -2.197 118.021 120.200 0.030 0.000 2.671 49 E HA 0.139 4.489 4.350 0.000 0.000 0.204 49 E C 1.386 178.009 176.600 0.039 0.000 0.940 49 E CA -0.216 56.222 56.400 0.063 0.000 1.328 49 E CB 0.603 30.375 29.700 0.121 0.000 1.214 49 E HN 0.360 nan 8.360 nan 0.000 0.624 50 R N 0.792 121.301 120.500 0.015 0.000 2.549 50 R HA 0.168 4.508 4.340 0.000 0.000 0.344 50 R C 0.086 176.379 176.300 -0.011 0.000 0.979 50 R CA 0.401 56.506 56.100 0.008 0.000 1.140 50 R CB 1.397 31.704 30.300 0.011 0.000 1.377 50 R HN 0.029 nan 8.270 nan 0.000 0.541 51 S N 1.169 116.850 115.700 -0.032 0.000 2.510 51 S HA 0.175 4.645 4.470 0.000 0.000 0.279 51 S C 0.486 175.067 174.600 -0.032 0.000 1.284 51 S CA -0.383 57.783 58.200 -0.056 0.000 1.059 51 S CB 1.123 64.248 63.200 -0.125 0.000 0.901 51 S HN 0.197 nan 8.310 nan 0.000 0.491 52 T N 0.111 114.651 114.554 -0.023 0.000 2.841 52 T HA 0.445 4.795 4.350 0.000 0.000 0.276 52 T C 0.478 175.173 174.700 -0.009 0.000 1.003 52 T CA -0.823 61.270 62.100 -0.011 0.000 0.995 52 T CB 0.645 69.510 68.868 -0.005 0.000 1.260 52 T HN 0.430 nan 8.240 nan 0.000 0.581 53 D N 0.725 121.123 120.400 -0.003 0.000 2.123 53 D HA -0.153 4.487 4.640 0.000 0.000 0.196 53 D C 2.271 178.572 176.300 0.003 0.000 0.992 53 D CA 2.177 56.178 54.000 0.001 0.000 0.833 53 D CB -0.469 40.333 40.800 0.003 0.000 0.954 53 D HN 0.791 nan 8.370 nan 0.000 0.455 54 T N -0.197 114.359 114.554 0.002 0.000 2.564 54 T HA -0.122 4.228 4.350 0.000 0.000 0.259 54 T C 1.157 175.860 174.700 0.005 0.000 1.087 54 T CA 1.841 63.943 62.100 0.004 0.000 1.184 54 T CB -0.458 68.412 68.868 0.004 0.000 0.864 54 T HN 0.161 nan 8.240 nan 0.000 0.403 55 T N -0.053 114.502 114.554 0.002 0.000 2.779 55 T HA 0.574 4.924 4.350 0.000 0.000 0.280 55 T C -0.795 173.898 174.700 -0.010 0.000 0.987 55 T CA -0.972 61.130 62.100 0.003 0.000 0.966 55 T CB 1.746 70.617 68.868 0.004 0.000 0.933 55 T HN 0.524 nan 8.240 nan 0.000 0.442 56 K N 2.678 123.072 120.400 -0.009 0.000 2.185 56 K HA 0.538 4.858 4.320 0.000 0.000 0.269 56 K C 0.257 176.798 176.600 -0.099 0.000 0.987 56 K CA -0.549 55.698 56.287 -0.066 0.000 0.865 56 K CB 1.128 33.601 32.500 -0.046 0.000 1.090 56 K HN 0.935 nan 8.250 nan 0.000 0.450 57 T N 0.365 114.790 114.554 -0.216 0.000 2.919 57 T HA 0.526 4.876 4.350 0.000 0.000 0.282 57 T C -0.585 173.802 174.700 -0.521 0.000 1.020 57 T CA -0.554 61.445 62.100 -0.167 0.000 0.994 57 T CB 1.174 70.005 68.868 -0.061 0.000 1.180 57 T HN 0.711 nan 8.240 nan 0.000 0.566 58 H N -1.156 117.929 119.070 0.024 0.000 2.966 58 H HA 0.521 5.077 4.556 0.000 0.000 0.330 58 H C -2.935 172.431 175.328 0.062 0.000 1.292 58 H CA -1.855 54.220 56.048 0.045 0.000 1.127 58 H CB 1.188 30.971 29.762 0.035 0.000 1.863 58 H HN 0.443 nan 8.280 nan 0.000 0.543 59 P HA 0.069 nan 4.420 nan 0.000 0.261 59 P C -0.904 176.528 177.300 0.219 0.000 1.203 59 P CA 0.386 63.624 63.100 0.231 0.000 0.767 59 P CB 0.283 32.175 31.700 0.320 0.000 0.785 60 T N 5.114 119.716 114.554 0.080 0.000 2.864 60 T HA 0.507 4.857 4.350 0.000 0.000 0.299 60 T C 0.421 175.072 174.700 -0.082 0.000 1.011 60 T CA -0.511 61.595 62.100 0.010 0.000 0.975 60 T CB 0.223 69.082 68.868 -0.015 0.000 0.962 60 T HN 0.198 nan 8.240 nan 0.000 0.448 61 I N 0.208 120.713 120.570 -0.108 0.000 2.783 61 I HA 0.727 4.897 4.170 0.000 0.000 0.312 61 I C -0.138 175.943 176.117 -0.060 0.000 0.988 61 I CA -1.035 60.149 61.300 -0.192 0.000 1.182 61 I CB 1.317 39.121 38.000 -0.327 0.000 1.368 61 I HN 0.361 nan 8.210 nan 0.000 0.511 62 K N 4.065 124.419 120.400 -0.077 0.000 2.471 62 K HA 0.563 4.883 4.320 0.000 0.000 0.252 62 K C -1.608 174.934 176.600 -0.097 0.000 0.938 62 K CA -0.620 55.632 56.287 -0.058 0.000 0.796 62 K CB 1.931 34.383 32.500 -0.081 0.000 1.161 62 K HN 0.735 nan 8.250 nan 0.000 0.425 63 I N 3.684 124.227 120.570 -0.045 0.000 2.304 63 I HA 0.171 4.341 4.170 0.000 0.000 0.291 63 I C -0.641 175.374 176.117 -0.169 0.000 1.018 63 I CA -0.905 60.336 61.300 -0.099 0.000 1.260 63 I CB 1.176 39.190 38.000 0.024 0.000 1.390 63 I HN 0.530 nan 8.210 nan 0.000 0.475 64 N N 4.997 123.444 118.700 -0.422 0.000 2.426 64 N HA 0.502 5.242 4.740 0.000 0.000 0.257 64 N C 0.509 175.925 175.510 -0.157 0.000 1.002 64 N CA -0.061 52.753 53.050 -0.392 0.000 0.942 64 N CB 1.530 39.536 38.487 -0.803 0.000 1.112 64 N HN 0.887 nan 8.380 nan 0.000 0.499 65 G N 1.351 110.144 108.800 -0.012 0.000 2.207 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 65 G C -0.980 174.013 174.900 0.155 0.000 1.053 65 G CA -0.279 44.863 45.100 0.070 0.000 0.764 65 G HN 0.676 nan 8.290 nan 0.000 0.495 66 Y N -0.752 119.535 120.300 -0.021 0.000 2.288 66 Y HA 0.451 5.001 4.550 0.000 0.000 0.319 66 Y C -1.018 174.884 175.900 0.003 0.000 1.349 66 Y CA -0.144 57.953 58.100 -0.005 0.000 1.287 66 Y CB 0.881 39.339 38.460 -0.003 0.000 1.296 66 Y HN 0.409 nan 8.280 nan 0.000 0.431 67 T N 4.673 119.095 114.554 -0.220 0.000 3.066 67 T HA 0.778 5.128 4.350 0.000 0.000 0.318 67 T C -0.276 174.269 174.700 -0.259 0.000 0.979 67 T CA -0.122 61.946 62.100 -0.053 0.000 1.025 67 T CB 1.001 69.834 68.868 -0.058 0.000 1.002 67 T HN 1.225 nan 8.240 nan 0.000 0.453 68 G N 3.868 112.684 108.800 0.027 0.000 2.323 68 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 68 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 68 G C -3.352 171.733 174.900 0.308 0.000 1.278 68 G CA -0.854 44.258 45.100 0.021 0.000 0.860 68 G HN 0.412 nan 8.290 nan 0.000 0.504 69 P HA 0.485 nan 4.420 nan 0.000 0.266 69 P C 0.506 177.913 177.300 0.177 0.000 1.195 69 P CA 1.382 64.588 63.100 0.177 0.000 0.768 69 P CB 1.212 32.983 31.700 0.117 0.000 0.838 70 G N 0.377 109.218 108.800 0.069 0.000 2.317 70 G HA2 0.529 4.489 3.960 0.000 0.000 0.293 70 G HA3 0.529 4.489 3.960 0.000 0.000 0.293 70 G C -1.470 173.413 174.900 -0.028 0.000 1.287 70 G CA -0.240 44.850 45.100 -0.016 0.000 0.850 70 G HN 0.655 nan 8.290 nan 0.000 0.515 71 T N -3.145 111.376 114.554 -0.056 0.000 2.883 71 T HA 0.785 5.135 4.350 0.000 0.000 0.301 71 T C -1.475 173.206 174.700 -0.033 0.000 1.158 71 T CA -0.533 61.547 62.100 -0.034 0.000 1.007 71 T CB 1.874 70.725 68.868 -0.030 0.000 1.186 71 T HN 1.883 nan 8.240 nan 0.000 0.499 72 V N 1.323 121.250 119.914 0.022 0.000 2.709 72 V HA 0.820 4.940 4.120 0.000 0.000 0.308 72 V C -0.902 175.244 176.094 0.086 0.000 1.062 72 V CA -0.995 61.343 62.300 0.065 0.000 0.901 72 V CB 1.874 33.798 31.823 0.169 0.000 1.003 72 V HN 1.158 nan 8.190 nan 0.000 0.425 73 R N 6.615 127.131 120.500 0.028 0.000 2.480 73 R HA 0.601 4.941 4.340 0.000 0.000 0.306 73 R C -1.666 174.615 176.300 -0.031 0.000 0.958 73 R CA -0.723 55.384 56.100 0.012 0.000 0.861 73 R CB 1.454 31.677 30.300 -0.129 0.000 1.171 73 R HN 0.624 nan 8.270 nan 0.000 0.445 74 I N 3.294 123.882 120.570 0.029 0.000 2.330 74 I HA 0.251 4.421 4.170 0.000 0.000 0.289 74 I C 0.079 176.109 176.117 -0.145 0.000 1.001 74 I CA -0.202 60.965 61.300 -0.221 0.000 1.193 74 I CB 0.961 38.708 38.000 -0.422 0.000 1.345 74 I HN 0.572 nan 8.210 nan 0.000 0.461 75 S N 6.459 122.019 115.700 -0.232 0.000 2.568 75 S HA 0.722 5.192 4.470 0.000 0.000 0.302 75 S C -0.919 173.577 174.600 -0.174 0.000 1.082 75 S CA -0.524 57.590 58.200 -0.144 0.000 1.009 75 S CB 1.557 64.674 63.200 -0.138 0.000 1.069 75 S HN 0.356 nan 8.310 nan 0.000 0.500 76 L N 4.266 125.430 121.223 -0.098 0.000 2.292 76 L HA 0.644 4.984 4.340 0.000 0.000 0.284 76 L C -0.052 176.812 176.870 -0.011 0.000 1.065 76 L CA 0.080 54.865 54.840 -0.091 0.000 0.806 76 L CB 1.208 43.228 42.059 -0.066 0.000 1.175 76 L HN 0.645 nan 8.230 nan 0.000 0.431 77 V N -0.147 119.766 119.914 -0.002 0.000 3.119 77 V HA 0.797 4.917 4.120 0.000 0.000 0.311 77 V C 0.020 176.208 176.094 0.157 0.000 1.259 77 V CA -0.575 61.790 62.300 0.108 0.000 1.067 77 V CB 1.506 33.415 31.823 0.142 0.000 1.123 77 V HN 0.757 nan 8.190 nan 0.000 0.463 78 T N -1.685 113.025 114.554 0.260 0.000 2.868 78 T HA 0.297 4.647 4.350 0.000 0.000 0.292 78 T C 0.841 175.674 174.700 0.222 0.000 1.028 78 T CA 0.370 62.656 62.100 0.310 0.000 1.059 78 T CB 1.240 70.289 68.868 0.302 0.000 0.991 78 T HN 1.064 nan 8.240 nan 0.000 0.531 79 K N 0.736 121.233 120.400 0.162 0.000 1.991 79 K HA -0.118 4.202 4.320 0.000 0.000 0.212 79 K C 0.009 176.717 176.600 0.180 0.000 1.049 79 K CA 1.325 57.676 56.287 0.107 0.000 0.932 79 K CB -0.184 32.367 32.500 0.084 0.000 0.717 79 K HN 0.687 nan 8.250 nan 0.000 0.441 80 D N 0.000 120.477 120.400 0.129 0.000 2.283 80 D HA 0.126 4.766 4.640 0.000 0.000 0.248 80 D C -1.753 174.412 176.300 -0.226 0.000 1.072 80 D CA -2.053 51.971 54.000 0.040 0.000 0.929 80 D CB 0.955 41.754 40.800 -0.001 0.000 1.182 80 D HN -0.093 nan 8.370 nan 0.000 0.433 81 P HA -0.228 nan 4.420 nan 0.000 0.227 81 P C -2.024 174.703 177.300 -0.955 0.000 0.926 81 P CA 2.129 64.808 63.100 -0.701 0.000 1.077 81 P CB -1.024 30.500 31.700 -0.295 0.000 0.699 82 P HA 0.016 nan 4.420 nan 0.000 0.263 82 P C -0.610 176.506 177.300 -0.306 0.000 1.601 82 P CA 0.448 63.343 63.100 -0.342 0.000 1.161 82 P CB -0.733 30.857 31.700 -0.184 0.000 1.730 83 H N 3.687 122.639 119.070 -0.197 0.000 3.563 83 H HA 0.105 4.661 4.556 0.000 0.000 0.219 83 H C 0.908 176.280 175.328 0.073 0.000 1.771 83 H CA 0.215 56.190 56.048 -0.122 0.000 1.458 83 H CB -0.436 29.085 29.762 -0.401 0.000 1.796 83 H HN 0.256 nan 8.280 nan 0.000 0.652 84 R N 1.987 122.592 120.500 0.175 0.000 2.774 84 R HA 0.131 4.471 4.340 0.000 0.000 0.269 84 R C -2.159 174.270 176.300 0.214 0.000 1.068 84 R CA -1.487 54.732 56.100 0.198 0.000 1.180 84 R CB -0.188 30.249 30.300 0.229 0.000 1.077 84 R HN 0.286 nan 8.270 nan 0.000 0.513 85 P HA -0.013 nan 4.420 nan 0.000 0.281 85 P C -0.946 176.347 177.300 -0.011 0.000 1.252 85 P CA 0.205 63.349 63.100 0.073 0.000 0.778 85 P CB 0.684 32.400 31.700 0.026 0.000 0.895 86 H N 5.150 124.156 119.070 -0.107 0.000 2.732 86 H HA 0.077 4.633 4.556 0.000 0.000 0.351 86 H C -1.378 173.762 175.328 -0.314 0.000 1.090 86 H CA -1.207 54.692 56.048 -0.248 0.000 1.431 86 H CB 0.909 30.566 29.762 -0.175 0.000 1.447 86 H HN 0.231 nan 8.280 nan 0.000 0.582 87 P HA -0.142 nan 4.420 nan 0.000 0.216 87 P C -0.020 177.215 177.300 -0.108 0.000 1.150 87 P CA 1.176 63.975 63.100 -0.501 0.000 0.843 87 P CB 0.080 31.383 31.700 -0.663 0.000 0.787 88 H N 0.204 119.274 119.070 -0.000 0.000 2.871 88 H HA 0.155 4.711 4.556 0.000 0.000 0.355 88 H C 0.603 175.883 175.328 -0.080 0.000 1.092 88 H CA 0.059 56.101 56.048 -0.010 0.000 1.420 88 H CB -0.141 29.615 29.762 -0.010 0.000 1.400 88 H HN 0.177 nan 8.280 nan 0.000 0.604 89 E N 1.698 121.888 120.200 -0.017 0.000 2.151 89 E HA 0.171 4.521 4.350 0.000 0.000 0.275 89 E C -0.524 176.008 176.600 -0.113 0.000 0.936 89 E CA -1.059 55.300 56.400 -0.067 0.000 0.777 89 E CB 2.026 31.680 29.700 -0.078 0.000 1.108 89 E HN 0.131 nan 8.360 nan 0.000 0.401 90 L N 4.739 125.909 121.223 -0.087 0.000 2.295 90 L HA 0.153 4.493 4.340 0.000 0.000 0.288 90 L C -0.565 176.266 176.870 -0.063 0.000 1.079 90 L CA -0.293 54.494 54.840 -0.088 0.000 0.830 90 L CB 0.733 42.756 42.059 -0.059 0.000 1.200 90 L HN 0.292 nan 8.230 nan 0.000 0.438 91 V N 2.441 122.318 119.914 -0.061 0.000 2.715 91 V HA 1.125 5.245 4.120 0.000 0.000 0.310 91 V C 0.175 176.267 176.094 -0.003 0.000 1.054 91 V CA 0.237 62.513 62.300 -0.040 0.000 0.928 91 V CB 1.085 32.879 31.823 -0.049 0.000 1.007 91 V HN 0.928 nan 8.190 nan 0.000 0.437 92 G N 2.623 111.432 108.800 0.015 0.000 2.373 92 G HA2 0.248 4.208 3.960 0.000 0.000 0.250 92 G HA3 0.248 4.208 3.960 0.000 0.000 0.250 92 G C -1.056 173.885 174.900 0.069 0.000 1.304 92 G CA -0.488 44.639 45.100 0.045 0.000 0.948 92 G HN 1.137 nan 8.290 nan 0.000 0.474 93 K N 1.512 121.977 120.400 0.108 0.000 2.416 93 K HA 0.423 4.743 4.320 0.000 0.000 0.283 93 K C 0.352 177.049 176.600 0.162 0.000 1.037 93 K CA 1.207 57.564 56.287 0.118 0.000 0.995 93 K CB -0.056 32.523 32.500 0.131 0.000 0.938 93 K HN 0.580 nan 8.250 nan 0.000 0.475 94 D N 1.733 122.145 120.400 0.019 0.000 2.981 94 D HA -0.197 4.443 4.640 0.000 0.000 0.223 94 D C -0.556 175.628 176.300 -0.194 0.000 1.151 94 D CA 0.801 54.720 54.000 -0.134 0.000 0.827 94 D CB -1.691 38.928 40.800 -0.302 0.000 1.101 94 D HN 0.473 nan 8.370 nan 0.000 0.426 95 C N 0.100 119.348 119.300 -0.086 0.000 2.423 95 C HA 0.925 5.385 4.460 0.000 0.000 0.378 95 C C 0.697 175.539 174.990 -0.248 0.000 1.244 95 C CA -0.571 58.364 59.018 -0.139 0.000 1.978 95 C CB 1.671 29.390 27.740 -0.034 0.000 2.252 95 C HN 0.501 nan 8.230 nan 0.000 0.526 96 R N -0.735 119.510 120.500 -0.424 0.000 3.112 96 R HA 0.403 4.743 4.340 0.000 0.000 0.271 96 R C -1.292 174.599 176.300 -0.681 0.000 1.008 96 R CA -0.581 55.253 56.100 -0.444 0.000 0.903 96 R CB -0.328 29.741 30.300 -0.385 0.000 1.267 96 R HN 0.577 nan 8.270 nan 0.000 0.514 97 D N 0.478 120.656 120.400 -0.370 0.000 2.955 97 D HA -0.160 4.480 4.640 0.000 0.000 0.226 97 D C 1.005 177.213 176.300 -0.154 0.000 1.178 97 D CA 2.712 56.575 54.000 -0.228 0.000 0.808 97 D CB -1.081 39.641 40.800 -0.129 0.000 1.099 97 D HN 1.329 nan 8.370 nan 0.000 0.421 98 G N -1.306 107.378 108.800 -0.192 0.000 2.136 98 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 98 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 98 G C -0.003 174.899 174.900 0.003 0.000 0.989 98 G CA 0.588 45.640 45.100 -0.079 0.000 0.682 98 G HN 0.966 nan 8.290 nan 0.000 0.522 99 Y N -2.331 117.947 120.300 -0.036 0.000 2.588 99 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 99 Y C -0.598 175.314 175.900 0.021 0.000 1.065 99 Y CA -3.299 54.782 58.100 -0.031 0.000 1.038 99 Y CB 0.826 39.253 38.460 -0.054 0.000 1.297 99 Y HN 0.500 nan 8.280 nan 0.000 0.467 100 Y N 1.364 121.741 120.300 0.129 0.000 2.420 100 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 100 Y C -0.906 175.087 175.900 0.154 0.000 1.094 100 Y CA -0.955 57.180 58.100 0.058 0.000 1.126 100 Y CB 1.798 40.243 38.460 -0.024 0.000 1.217 100 Y HN 0.918 nan 8.280 nan 0.000 0.462 101 E N 3.733 123.618 120.200 -0.525 0.000 2.388 101 E HA 0.675 5.025 4.350 0.000 0.000 0.289 101 E C -2.068 174.226 176.600 -0.510 0.000 0.944 101 E CA -0.589 55.625 56.400 -0.310 0.000 0.792 101 E CB 1.443 31.169 29.700 0.044 0.000 1.239 101 E HN 0.973 nan 8.360 nan 0.000 0.412 102 A N 3.300 125.955 122.820 -0.276 0.000 2.557 102 A HA 0.538 4.858 4.320 0.000 0.000 0.292 102 A C -1.670 175.908 177.584 -0.009 0.000 1.139 102 A CA -0.852 51.093 52.037 -0.152 0.000 0.665 102 A CB 1.275 20.190 19.000 -0.142 0.000 1.285 102 A HN 0.553 nan 8.150 nan 0.000 0.433 103 D N 0.702 121.107 120.400 0.009 0.000 2.302 103 D HA 0.474 5.114 4.640 0.000 0.000 0.248 103 D C -0.186 176.138 176.300 0.040 0.000 1.094 103 D CA 0.001 54.013 54.000 0.021 0.000 0.897 103 D CB 1.006 41.817 40.800 0.018 0.000 1.200 103 D HN 0.242 nan 8.370 nan 0.000 0.429 104 L N 1.182 122.408 121.223 0.005 0.000 2.452 104 L HA 0.053 4.393 4.340 0.000 0.000 0.267 104 L C 0.480 177.396 176.870 0.077 0.000 1.188 104 L CA -0.506 54.299 54.840 -0.058 0.000 0.821 104 L CB 0.564 42.534 42.059 -0.148 0.000 1.102 104 L HN 0.525 nan 8.230 nan 0.000 0.470 105 C N 6.525 125.961 119.300 0.226 0.000 2.619 105 C HA 0.205 4.665 4.460 0.000 0.000 0.389 105 C C -0.500 174.613 174.990 0.205 0.000 1.314 105 C CA -1.325 57.821 59.018 0.212 0.000 1.678 105 C CB -0.354 27.501 27.740 0.192 0.000 2.398 105 C HN 0.728 nan 8.230 nan 0.000 0.582 106 P HA -0.156 nan 4.420 nan 0.000 0.217 106 P C 0.432 177.781 177.300 0.083 0.000 1.148 106 P CA 1.836 65.002 63.100 0.111 0.000 0.828 106 P CB -0.008 31.734 31.700 0.070 0.000 0.783 107 D N -1.793 118.641 120.400 0.057 0.000 2.525 107 D HA 0.159 4.799 4.640 0.000 0.000 0.229 107 D C 0.496 176.794 176.300 -0.003 0.000 1.202 107 D CA -0.444 53.566 54.000 0.017 0.000 0.828 107 D CB -0.020 40.780 40.800 0.000 0.000 1.008 107 D HN 0.081 nan 8.370 nan 0.000 0.493 108 R N -0.674 119.834 120.500 0.013 0.000 2.668 108 R HA 0.367 4.707 4.340 0.000 0.000 0.272 108 R C -0.471 175.771 176.300 -0.096 0.000 1.019 108 R CA -0.419 55.626 56.100 -0.092 0.000 0.894 108 R CB 1.808 31.988 30.300 -0.200 0.000 1.228 108 R HN -0.056 nan 8.270 nan 0.000 0.460 109 S N 3.101 118.722 115.700 -0.133 0.000 2.540 109 S HA 0.355 4.825 4.470 0.000 0.000 0.218 109 S C 0.259 174.782 174.600 -0.129 0.000 0.977 109 S CA -0.197 57.984 58.200 -0.032 0.000 0.918 109 S CB 0.209 63.398 63.200 -0.019 0.000 0.806 109 S HN 0.451 nan 8.310 nan 0.000 0.496 110 I N 2.151 122.465 120.570 -0.428 0.000 2.436 110 I HA 0.411 4.581 4.170 0.000 0.000 0.289 110 I C -1.418 174.299 176.117 -0.665 0.000 1.010 110 I CA -0.868 60.224 61.300 -0.347 0.000 1.098 110 I CB 1.723 39.598 38.000 -0.209 0.000 1.266 110 I HN 0.227 nan 8.210 nan 0.000 0.434 111 H N 2.936 121.916 119.070 -0.149 0.000 2.840 111 H HA 0.403 4.959 4.556 0.000 0.000 0.340 111 H C -0.659 174.355 175.328 -0.523 0.000 1.004 111 H CA -0.949 54.913 56.048 -0.310 0.000 1.288 111 H CB 1.595 31.186 29.762 -0.285 0.000 1.607 111 H HN 0.460 nan 8.280 nan 0.000 0.522 112 S N 1.991 117.421 115.700 -0.451 0.000 2.489 112 S HA 0.573 5.043 4.470 0.000 0.000 0.291 112 S C -0.716 173.484 174.600 -0.667 0.000 1.151 112 S CA -0.908 57.067 58.200 -0.375 0.000 1.082 112 S CB 0.624 63.746 63.200 -0.129 0.000 1.019 112 S HN 0.388 nan 8.310 nan 0.000 0.492 113 F N 2.215 122.154 119.950 -0.018 0.000 2.291 113 F HA 0.329 4.856 4.527 0.000 0.000 0.368 113 F C 1.558 177.295 175.800 -0.106 0.000 1.085 113 F CA -0.792 57.143 58.000 -0.108 0.000 1.165 113 F CB 1.067 39.927 39.000 -0.233 0.000 1.429 113 F HN 0.686 nan 8.300 nan 0.000 0.503 114 Q N 0.451 120.158 119.800 -0.156 0.000 2.466 114 Q HA 0.038 4.378 4.340 0.000 0.000 0.210 114 Q C -0.202 175.745 176.000 -0.088 0.000 0.961 114 Q CA 0.598 56.183 55.803 -0.363 0.000 0.953 114 Q CB -0.183 28.129 28.738 -0.711 0.000 1.011 114 Q HN 0.667 nan 8.270 nan 0.000 0.516 115 N N 0.904 119.614 118.700 0.016 0.000 2.679 115 N HA 0.300 5.040 4.740 0.000 0.000 0.302 115 N C -1.370 174.177 175.510 0.062 0.000 1.941 115 N CA -0.111 52.972 53.050 0.055 0.000 0.875 115 N CB 0.759 39.289 38.487 0.073 0.000 1.278 115 N HN 0.073 nan 8.380 nan 0.000 0.490 116 L N 0.721 121.974 121.223 0.049 0.000 2.295 116 L HA 0.677 5.017 4.340 0.000 0.000 0.285 116 L C 0.532 177.414 176.870 0.020 0.000 1.035 116 L CA -0.681 54.165 54.840 0.010 0.000 0.806 116 L CB 1.680 43.729 42.059 -0.017 0.000 1.214 116 L HN 0.151 nan 8.230 nan 0.000 0.426 117 G N 3.294 112.089 108.800 -0.008 0.000 2.701 117 G HA2 0.647 4.607 3.960 0.000 0.000 0.300 117 G HA3 0.647 4.607 3.960 0.000 0.000 0.300 117 G C -1.469 173.379 174.900 -0.086 0.000 1.410 117 G CA -0.380 44.709 45.100 -0.019 0.000 1.014 117 G HN 0.269 nan 8.290 nan 0.000 0.509 118 I N 0.786 121.276 120.570 -0.133 0.000 2.392 118 I HA 0.418 4.588 4.170 0.000 0.000 0.295 118 I C 0.221 176.167 176.117 -0.285 0.000 0.985 118 I CA -0.391 60.720 61.300 -0.315 0.000 1.221 118 I CB 2.002 39.597 38.000 -0.674 0.000 1.366 118 I HN 0.421 nan 8.210 nan 0.000 0.467 119 Q N 5.955 125.553 119.800 -0.335 0.000 2.303 119 Q HA 0.431 4.771 4.340 0.000 0.000 0.267 119 Q C -1.065 174.611 176.000 -0.540 0.000 1.011 119 Q CA -0.723 54.898 55.803 -0.305 0.000 0.740 119 Q CB 1.656 30.290 28.738 -0.174 0.000 1.250 119 Q HN 0.917 nan 8.270 nan 0.000 0.458 120 C N 1.945 120.763 119.300 -0.804 0.000 2.459 120 C HA 0.834 5.294 4.460 0.000 0.000 0.374 120 C C 0.739 175.335 174.990 -0.656 0.000 1.241 120 C CA -0.672 57.492 59.018 -1.424 0.000 2.352 120 C CB -0.222 26.731 27.740 -1.312 0.000 2.490 120 C HN 0.608 nan 8.230 nan 0.000 0.583 121 V N 0.680 120.497 119.914 -0.162 0.000 3.109 121 V HA 0.605 4.725 4.120 0.000 0.000 0.317 121 V C -0.200 175.891 176.094 -0.004 0.000 1.074 121 V CA -0.840 61.435 62.300 -0.042 0.000 1.033 121 V CB 0.618 32.466 31.823 0.042 0.000 1.111 121 V HN 0.955 nan 8.190 nan 0.000 0.458 122 K N 0.720 121.151 120.400 0.052 0.000 2.172 122 K HA 0.338 4.658 4.320 0.000 0.000 0.276 122 K C 0.568 177.223 176.600 0.092 0.000 1.013 122 K CA -0.634 55.728 56.287 0.126 0.000 0.913 122 K CB 1.310 33.900 32.500 0.150 0.000 1.055 122 K HN 0.687 nan 8.250 nan 0.000 0.461 123 K N 2.701 123.166 120.400 0.107 0.000 2.242 123 K HA -0.247 4.073 4.320 0.000 0.000 0.206 123 K C 1.853 178.487 176.600 0.058 0.000 1.045 123 K CA 1.652 57.985 56.287 0.077 0.000 0.930 123 K CB -0.089 32.461 32.500 0.083 0.000 0.726 123 K HN 0.563 nan 8.250 nan 0.000 0.462 124 R N 0.215 120.752 120.500 0.062 0.000 2.062 124 R HA -0.069 4.271 4.340 0.000 0.000 0.231 124 R C 0.722 177.043 176.300 0.035 0.000 1.136 124 R CA 2.000 58.128 56.100 0.047 0.000 0.948 124 R CB -0.156 30.174 30.300 0.050 0.000 0.845 124 R HN 0.151 nan 8.270 nan 0.000 0.430 125 D N 1.574 121.995 120.400 0.034 0.000 2.325 125 D HA -0.050 4.590 4.640 0.000 0.000 0.234 125 D C 1.429 177.730 176.300 0.002 0.000 1.122 125 D CA -0.052 53.959 54.000 0.018 0.000 0.850 125 D CB 0.368 41.179 40.800 0.019 0.000 0.921 125 D HN 0.207 nan 8.370 nan 0.000 0.513 126 L N 1.551 122.775 121.223 0.003 0.000 1.951 126 L HA -0.241 4.099 4.340 0.000 0.000 0.222 126 L C 2.179 179.030 176.870 -0.031 0.000 1.078 126 L CA 1.970 56.796 54.840 -0.024 0.000 0.778 126 L CB -0.593 41.472 42.059 0.009 0.000 0.893 126 L HN 0.070 nan 8.230 nan 0.000 0.436 127 E N -0.495 119.705 120.200 0.001 0.000 2.086 127 E HA -0.336 4.014 4.350 0.000 0.000 0.200 127 E C 1.950 178.547 176.600 -0.006 0.000 1.012 127 E CA 1.711 58.116 56.400 0.008 0.000 0.812 127 E CB -0.494 29.216 29.700 0.017 0.000 0.743 127 E HN 0.627 nan 8.360 nan 0.000 0.453 128 Q N 0.353 120.150 119.800 -0.006 0.000 2.234 128 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 128 Q C 1.943 177.930 176.000 -0.020 0.000 0.980 128 Q CA 1.360 57.158 55.803 -0.008 0.000 0.869 128 Q CB -0.005 28.731 28.738 -0.004 0.000 0.912 128 Q HN 0.258 nan 8.270 nan 0.000 0.436 129 A N 0.640 123.437 122.820 -0.038 0.000 1.874 129 A HA -0.069 4.251 4.320 0.000 0.000 0.214 129 A C 1.935 179.474 177.584 -0.075 0.000 1.189 129 A CA 0.886 52.887 52.037 -0.061 0.000 0.615 129 A CB -0.464 18.483 19.000 -0.090 0.000 0.830 129 A HN 0.437 nan 8.150 nan 0.000 0.443 130 I N 1.137 121.655 120.570 -0.087 0.000 2.208 130 I HA -0.282 3.888 4.170 0.000 0.000 0.245 130 I C 2.891 178.993 176.117 -0.024 0.000 1.097 130 I CA 1.656 62.913 61.300 -0.072 0.000 1.363 130 I CB -0.529 37.459 38.000 -0.020 0.000 1.051 130 I HN 0.510 nan 8.210 nan 0.000 0.413 131 S N 0.627 116.320 115.700 -0.011 0.000 2.374 131 S HA -0.346 4.124 4.470 0.000 0.000 0.227 131 S C 2.011 176.611 174.600 -0.001 0.000 1.037 131 S CA 1.704 59.904 58.200 -0.000 0.000 1.024 131 S CB -0.726 62.475 63.200 0.001 0.000 0.861 131 S HN 0.580 nan 8.310 nan 0.000 0.456 132 Q N 0.743 120.538 119.800 -0.007 0.000 2.224 132 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 132 Q C 2.112 178.120 176.000 0.012 0.000 0.970 132 Q CA 0.798 56.602 55.803 0.001 0.000 0.865 132 Q CB -0.025 28.709 28.738 -0.006 0.000 0.922 132 Q HN 0.449 nan 8.270 nan 0.000 0.445 133 R N 0.177 120.677 120.500 0.000 0.000 2.115 133 R HA -0.080 4.260 4.340 0.000 0.000 0.230 133 R C 2.111 178.417 176.300 0.011 0.000 1.111 133 R CA 0.702 56.806 56.100 0.007 0.000 0.976 133 R CB -0.423 29.867 30.300 -0.016 0.000 0.870 133 R HN 0.337 nan 8.270 nan 0.000 0.445 134 I N 1.701 122.278 120.570 0.011 0.000 2.188 134 I HA -0.221 3.950 4.170 0.000 0.000 0.237 134 I C 2.572 178.697 176.117 0.014 0.000 1.073 134 I CA 1.335 62.644 61.300 0.014 0.000 1.359 134 I CB -1.506 36.504 38.000 0.017 0.000 1.083 134 I HN 0.138 nan 8.210 nan 0.000 0.412 135 Q N 0.049 119.858 119.800 0.014 0.000 2.197 135 Q HA -0.214 4.126 4.340 0.000 0.000 0.207 135 Q C 1.918 177.931 176.000 0.021 0.000 0.984 135 Q CA 2.565 58.377 55.803 0.015 0.000 0.869 135 Q CB -1.093 27.652 28.738 0.013 0.000 0.906 135 Q HN 0.347 nan 8.270 nan 0.000 0.426 136 T N -0.526 114.047 114.554 0.031 0.000 3.107 136 T HA 0.098 4.448 4.350 0.000 0.000 0.249 136 T C -0.542 174.170 174.700 0.020 0.000 1.096 136 T CA 0.311 62.442 62.100 0.052 0.000 1.012 136 T CB -0.721 68.215 68.868 0.113 0.000 0.977 136 T HN 0.670 nan 8.240 nan 0.000 0.527 137 N N 2.064 120.764 118.700 0.001 0.000 2.663 137 N HA -0.165 4.575 4.740 0.000 0.000 0.263 137 N C -1.188 174.275 175.510 -0.078 0.000 1.109 137 N CA 0.091 53.124 53.050 -0.027 0.000 0.701 137 N CB -0.926 37.543 38.487 -0.030 0.000 0.879 137 N HN 0.283 nan 8.380 nan 0.000 0.550 138 N N 1.656 120.319 118.700 -0.062 0.000 2.623 138 N HA 0.415 5.155 4.740 0.000 0.000 0.256 138 N C -1.635 173.831 175.510 -0.073 0.000 1.045 138 N CA -0.611 52.376 53.050 -0.106 0.000 0.863 138 N CB 0.729 39.184 38.487 -0.053 0.000 1.182 138 N HN 0.413 nan 8.380 nan 0.000 0.523 139 N N 4.182 122.814 118.700 -0.114 0.000 3.111 139 N HA 0.194 4.934 4.740 0.000 0.000 0.200 139 N C -2.270 173.090 175.510 -0.249 0.000 1.464 139 N CA -0.987 52.009 53.050 -0.091 0.000 0.758 139 N CB 1.155 39.630 38.487 -0.021 0.000 1.548 139 N HN 0.298 nan 8.380 nan 0.000 0.595 140 P HA -0.077 nan 4.420 nan 0.000 0.217 140 P C 0.460 177.301 177.300 -0.764 0.000 1.148 140 P CA 1.106 63.879 63.100 -0.545 0.000 0.828 140 P CB 0.036 31.422 31.700 -0.523 0.000 0.783 141 F N -2.050 117.742 119.950 -0.262 0.000 2.647 141 F HA 0.226 4.754 4.527 0.000 0.000 0.300 141 F C 0.666 176.422 175.800 -0.072 0.000 1.106 141 F CA -0.454 57.467 58.000 -0.132 0.000 1.313 141 F CB -1.305 37.703 39.000 0.015 0.000 1.007 141 F HN -0.040 nan 8.300 nan 0.000 0.536 142 H N -1.718 117.419 119.070 0.112 0.000 2.684 142 H HA -0.166 4.390 4.556 0.000 0.000 0.309 142 H C 0.206 175.584 175.328 0.085 0.000 1.102 142 H CA 0.044 56.134 56.048 0.070 0.000 1.147 142 H CB -1.936 27.850 29.762 0.040 0.000 1.391 142 H HN -0.027 nan 8.280 nan 0.000 0.398 143 V N 1.160 121.175 119.914 0.167 0.000 2.509 143 V HA -0.003 4.117 4.120 0.000 0.000 0.297 143 V C -1.362 174.787 176.094 0.091 0.000 1.014 143 V CA -0.821 61.550 62.300 0.118 0.000 1.127 143 V CB 0.398 32.278 31.823 0.095 0.000 0.925 143 V HN 0.164 nan 8.190 nan 0.000 0.480 144 P HA 0.017 nan 4.420 nan 0.000 0.266 144 P C 0.941 178.264 177.300 0.038 0.000 1.193 144 P CA 0.043 63.172 63.100 0.049 0.000 0.770 144 P CB 0.537 32.256 31.700 0.032 0.000 0.836 145 I N 2.138 122.727 120.570 0.033 0.000 2.335 145 I HA -0.263 3.907 4.170 0.000 0.000 0.251 145 I C 1.872 177.999 176.117 0.017 0.000 1.129 145 I CA 1.811 63.127 61.300 0.027 0.000 1.402 145 I CB -0.302 37.711 38.000 0.022 0.000 1.069 145 I HN 0.455 nan 8.210 nan 0.000 0.424 146 E N -0.248 119.958 120.200 0.011 0.000 2.028 146 E HA -0.216 4.134 4.350 0.000 0.000 0.190 146 E C 1.728 178.323 176.600 -0.008 0.000 0.984 146 E CA 1.100 57.500 56.400 0.000 0.000 0.800 146 E CB -0.187 29.513 29.700 -0.001 0.000 0.758 146 E HN 0.365 nan 8.360 nan 0.000 0.448 147 E N 0.804 121.000 120.200 -0.005 0.000 2.516 147 E HA -0.077 4.273 4.350 0.000 0.000 0.199 147 E C 1.347 177.932 176.600 -0.025 0.000 1.069 147 E CA 0.381 56.771 56.400 -0.018 0.000 0.876 147 E CB 0.047 29.740 29.700 -0.011 0.000 0.843 147 E HN 0.248 nan 8.360 nan 0.000 0.530 148 Q N -0.161 119.635 119.800 -0.008 0.000 2.424 148 Q HA 0.083 4.423 4.340 0.000 0.000 0.204 148 Q C 0.076 176.051 176.000 -0.042 0.000 0.933 148 Q CA 0.159 55.964 55.803 0.004 0.000 0.929 148 Q CB 0.346 29.112 28.738 0.047 0.000 1.037 148 Q HN 0.143 nan 8.270 nan 0.000 0.511 149 R N -0.038 120.428 120.500 -0.057 0.000 2.539 149 R HA 0.486 4.826 4.340 0.000 0.000 0.275 149 R C 0.179 176.388 176.300 -0.153 0.000 1.077 149 R CA 0.446 56.498 56.100 -0.081 0.000 1.097 149 R CB 0.874 31.144 30.300 -0.050 0.000 1.018 149 R HN 0.124 nan 8.270 nan 0.000 0.483 150 G N 1.236 109.924 108.800 -0.186 0.000 2.351 150 G HA2 -0.057 3.903 3.960 0.000 0.000 0.353 150 G HA3 -0.057 3.903 3.960 0.000 0.000 0.353 150 G C -1.738 172.977 174.900 -0.309 0.000 1.358 150 G CA -1.044 43.923 45.100 -0.222 0.000 0.995 150 G HN 0.472 nan 8.290 nan 0.000 0.611 151 D N -0.375 119.884 120.400 -0.234 0.000 2.304 151 D HA 0.562 5.202 4.640 0.000 0.000 0.247 151 D C -0.486 175.646 176.300 -0.280 0.000 1.089 151 D CA 0.594 54.485 54.000 -0.182 0.000 0.910 151 D CB 0.644 41.399 40.800 -0.074 0.000 1.199 151 D HN 0.325 nan 8.370 nan 0.000 0.426 152 Y N 0.495 120.763 120.300 -0.052 0.000 2.352 152 Y HA 0.183 4.733 4.550 0.000 0.000 0.339 152 Y C 0.260 176.144 175.900 -0.027 0.000 0.992 152 Y CA -1.007 57.046 58.100 -0.078 0.000 1.100 152 Y CB 1.448 39.787 38.460 -0.201 0.000 1.192 152 Y HN 0.184 nan 8.280 nan 0.000 0.458 153 D N 3.744 124.272 120.400 0.214 0.000 2.325 153 D HA 0.132 4.772 4.640 0.000 0.000 0.251 153 D C 0.188 176.651 176.300 0.272 0.000 1.196 153 D CA 0.231 54.351 54.000 0.200 0.000 0.866 153 D CB 0.915 41.829 40.800 0.189 0.000 1.101 153 D HN 0.607 nan 8.370 nan 0.000 0.476 154 L N 3.117 124.460 121.223 0.200 0.000 2.592 154 L HA 0.168 4.508 4.340 0.000 0.000 0.227 154 L C 0.716 177.807 176.870 0.369 0.000 1.127 154 L CA 0.180 55.142 54.840 0.202 0.000 0.884 154 L CB -0.223 41.936 42.059 0.166 0.000 1.065 154 L HN 0.356 nan 8.230 nan 0.000 0.457 155 N N 0.257 119.141 118.700 0.307 0.000 2.238 155 N HA 0.386 5.126 4.740 0.000 0.000 0.222 155 N C -0.038 175.664 175.510 0.320 0.000 1.133 155 N CA -0.125 53.101 53.050 0.292 0.000 0.854 155 N CB 0.952 39.548 38.487 0.182 0.000 1.041 155 N HN 0.185 nan 8.380 nan 0.000 0.510 156 A N 0.424 123.422 122.820 0.297 0.000 2.608 156 A HA 0.710 5.030 4.320 0.000 0.000 0.292 156 A C -1.023 176.482 177.584 -0.132 0.000 1.066 156 A CA -0.682 51.419 52.037 0.107 0.000 0.676 156 A CB 0.958 19.981 19.000 0.038 0.000 1.277 156 A HN 0.027 nan 8.150 nan 0.000 0.413 157 V N -1.920 117.860 119.914 -0.223 0.000 3.156 157 V HA 0.889 5.009 4.120 0.000 0.000 0.306 157 V C -0.985 174.975 176.094 -0.223 0.000 1.468 157 V CA -1.170 60.938 62.300 -0.321 0.000 1.047 157 V CB 1.612 33.142 31.823 -0.489 0.000 1.078 157 V HN 1.139 nan 8.190 nan 0.000 0.468 158 R N 0.059 120.443 120.500 -0.193 0.000 2.725 158 R HA 0.763 5.103 4.340 0.000 0.000 0.277 158 R C -1.566 174.612 176.300 -0.204 0.000 0.987 158 R CA -0.791 55.210 56.100 -0.164 0.000 0.901 158 R CB 2.359 32.569 30.300 -0.149 0.000 1.207 158 R HN 0.731 nan 8.270 nan 0.000 0.463 159 L N 1.242 122.316 121.223 -0.248 0.000 2.312 159 L HA 0.449 4.790 4.340 0.000 0.000 0.281 159 L C -0.294 176.267 176.870 -0.515 0.000 1.070 159 L CA -0.718 53.853 54.840 -0.448 0.000 0.805 159 L CB 1.572 43.283 42.059 -0.581 0.000 1.174 159 L HN 0.563 nan 8.230 nan 0.000 0.434 160 C N 4.519 123.500 119.300 -0.533 0.000 2.293 160 C HA 0.513 4.973 4.460 0.000 0.000 0.323 160 C C -0.202 174.495 174.990 -0.488 0.000 1.240 160 C CA -0.824 57.965 59.018 -0.382 0.000 1.497 160 C CB -0.785 26.833 27.740 -0.205 0.000 2.171 160 C HN 0.558 nan 8.230 nan 0.000 0.465 161 F N 4.602 124.464 119.950 -0.147 0.000 2.421 161 F HA 0.413 4.940 4.527 0.000 0.000 0.358 161 F C 0.740 176.450 175.800 -0.150 0.000 1.115 161 F CA 0.014 57.917 58.000 -0.161 0.000 1.160 161 F CB 0.763 39.682 39.000 -0.136 0.000 1.123 161 F HN 0.490 nan 8.300 nan 0.000 0.508 162 Q N 3.242 123.025 119.800 -0.028 0.000 2.413 162 Q HA 0.480 4.820 4.340 0.000 0.000 0.258 162 Q C -0.931 175.041 176.000 -0.046 0.000 1.037 162 Q CA -0.611 55.144 55.803 -0.081 0.000 0.764 162 Q CB 2.008 30.650 28.738 -0.160 0.000 1.217 162 Q HN 0.431 nan 8.270 nan 0.000 0.490 163 V N 1.781 121.674 119.914 -0.036 0.000 2.567 163 V HA 0.417 4.538 4.120 0.000 0.000 0.289 163 V C 0.246 176.281 176.094 -0.098 0.000 1.049 163 V CA -0.419 61.846 62.300 -0.058 0.000 0.969 163 V CB 1.768 33.552 31.823 -0.065 0.000 0.995 163 V HN 0.687 nan 8.190 nan 0.000 0.471 164 T N 3.833 118.314 114.554 -0.121 0.000 3.150 164 T HA 0.405 4.755 4.350 0.000 0.000 0.383 164 T C 0.053 174.629 174.700 -0.206 0.000 1.313 164 T CA -0.319 61.699 62.100 -0.136 0.000 1.235 164 T CB 0.840 69.652 68.868 -0.094 0.000 1.088 164 T HN 0.622 nan 8.240 nan 0.000 0.556 165 V N 1.561 121.269 119.914 -0.343 0.000 4.129 165 V HA 0.663 4.783 4.120 0.000 0.000 0.269 165 V C 0.080 176.000 176.094 -0.289 0.000 1.086 165 V CA -0.865 61.052 62.300 -0.638 0.000 0.790 165 V CB 0.447 31.386 31.823 -1.473 0.000 1.195 165 V HN 0.602 nan 8.190 nan 0.000 0.397 166 R N 0.644 121.061 120.500 -0.139 0.000 2.574 166 R HA 0.414 4.754 4.340 0.000 0.000 0.288 166 R C -1.349 175.074 176.300 0.204 0.000 1.004 166 R CA -0.538 55.623 56.100 0.101 0.000 0.895 166 R CB 1.596 32.001 30.300 0.175 0.000 1.191 166 R HN 1.008 nan 8.270 nan 0.000 0.444 167 D N 2.831 123.296 120.400 0.107 0.000 2.354 167 D HA 0.006 4.646 4.640 0.000 0.000 0.238 167 D C -1.192 175.175 176.300 0.113 0.000 1.250 167 D CA -0.966 53.099 54.000 0.108 0.000 0.911 167 D CB 0.437 41.273 40.800 0.060 0.000 1.163 167 D HN 0.169 nan 8.370 nan 0.000 0.456 168 P HA -0.288 nan 4.420 nan 0.000 0.216 168 P C 1.254 178.579 177.300 0.042 0.000 1.150 168 P CA 1.998 65.131 63.100 0.055 0.000 0.843 168 P CB -0.195 31.528 31.700 0.039 0.000 0.787 169 A N -0.132 122.712 122.820 0.040 0.000 1.873 169 A HA 0.008 4.328 4.320 0.000 0.000 0.218 169 A C 2.134 179.737 177.584 0.032 0.000 1.193 169 A CA 2.914 54.969 52.037 0.030 0.000 0.629 169 A CB -1.453 17.563 19.000 0.026 0.000 0.826 169 A HN 0.375 nan 8.150 nan 0.000 0.447 170 G N -3.253 105.574 108.800 0.044 0.000 2.559 170 G HA2 -0.020 3.940 3.960 0.000 0.000 0.202 170 G HA3 -0.020 3.940 3.960 0.000 0.000 0.202 170 G C 0.193 175.118 174.900 0.042 0.000 0.992 170 G CA 0.256 45.383 45.100 0.046 0.000 0.764 170 G HN 0.599 nan 8.290 nan 0.000 0.525 171 R N 1.634 122.156 120.500 0.036 0.000 2.297 171 R HA 0.629 4.969 4.340 0.000 0.000 0.308 171 R C -2.337 173.976 176.300 0.022 0.000 1.029 171 R CA -2.049 54.065 56.100 0.024 0.000 0.929 171 R CB 0.353 30.663 30.300 0.016 0.000 1.046 171 R HN 0.036 nan 8.270 nan 0.000 0.461 172 P HA -0.165 nan 4.420 nan 0.000 0.268 172 P C -1.300 175.991 177.300 -0.015 0.000 1.171 172 P CA 0.441 63.537 63.100 -0.007 0.000 0.761 172 P CB 0.351 32.042 31.700 -0.014 0.000 0.786 173 L N 4.066 125.265 121.223 -0.040 0.000 2.446 173 L HA 0.450 4.790 4.340 0.000 0.000 0.268 173 L C -1.480 175.349 176.870 -0.069 0.000 0.975 173 L CA -0.758 54.057 54.840 -0.041 0.000 0.848 173 L CB 1.504 43.545 42.059 -0.030 0.000 1.225 173 L HN 0.092 nan 8.230 nan 0.000 0.410 174 L N 5.686 126.879 121.223 -0.049 0.000 2.278 174 L HA 0.468 4.808 4.340 0.000 0.000 0.287 174 L C -0.454 176.389 176.870 -0.044 0.000 1.072 174 L CA 0.243 55.050 54.840 -0.056 0.000 0.819 174 L CB 0.410 42.442 42.059 -0.044 0.000 1.176 174 L HN 0.646 nan 8.230 nan 0.000 0.435 175 L N 2.574 123.765 121.223 -0.054 0.000 2.540 175 L HA 0.294 4.634 4.340 0.000 0.000 0.215 175 L C 0.842 177.700 176.870 -0.019 0.000 1.204 175 L CA -0.497 54.328 54.840 -0.024 0.000 0.841 175 L CB 0.179 42.225 42.059 -0.021 0.000 1.420 175 L HN 0.568 nan 8.230 nan 0.000 0.519 176 T N 1.672 116.232 114.554 0.010 0.000 2.869 176 T HA 0.275 4.625 4.350 0.000 0.000 0.295 176 T C -2.299 172.386 174.700 -0.024 0.000 0.987 176 T CA -1.508 60.593 62.100 0.002 0.000 1.109 176 T CB 0.815 69.709 68.868 0.043 0.000 0.932 176 T HN 0.323 nan 8.240 nan 0.000 0.518 177 P HA 0.214 nan 4.420 nan 0.000 0.267 177 P C -0.802 176.475 177.300 -0.039 0.000 1.205 177 P CA -0.295 62.695 63.100 -0.183 0.000 0.765 177 P CB 0.889 32.270 31.700 -0.531 0.000 0.828 178 V N 4.841 124.786 119.914 0.051 0.000 2.715 178 V HA 0.419 4.539 4.120 0.000 0.000 0.310 178 V C -0.455 175.737 176.094 0.163 0.000 1.054 178 V CA -0.893 61.490 62.300 0.137 0.000 0.928 178 V CB 1.961 33.874 31.823 0.150 0.000 1.007 178 V HN 0.314 nan 8.190 nan 0.000 0.437 179 L N 4.173 125.476 121.223 0.133 0.000 2.331 179 L HA 0.767 5.107 4.340 0.000 0.000 0.268 179 L C 0.130 177.039 176.870 0.065 0.000 1.015 179 L CA 0.259 55.132 54.840 0.055 0.000 0.807 179 L CB 2.319 44.351 42.059 -0.046 0.000 1.293 179 L HN 0.878 nan 8.230 nan 0.000 0.451 180 S N -1.304 114.399 115.700 0.005 0.000 2.536 180 S HA 0.615 5.085 4.470 0.000 0.000 0.298 180 S C -0.750 173.815 174.600 -0.058 0.000 1.083 180 S CA -0.868 57.306 58.200 -0.044 0.000 0.995 180 S CB 1.148 64.350 63.200 0.003 0.000 1.058 180 S HN 0.643 nan 8.310 nan 0.000 0.488 181 H N 0.231 119.310 119.070 0.014 0.000 2.998 181 H HA 0.308 4.864 4.556 0.000 0.000 0.353 181 H C -2.639 172.635 175.328 -0.090 0.000 1.099 181 H CA -1.436 54.604 56.048 -0.013 0.000 1.393 181 H CB -1.047 28.732 29.762 0.028 0.000 1.343 181 H HN 0.415 nan 8.280 nan 0.000 0.609 182 P HA -0.039 nan 4.420 nan 0.000 0.264 182 P C -0.244 176.725 177.300 -0.550 0.000 1.183 182 P CA 0.237 63.142 63.100 -0.326 0.000 0.763 182 P CB 0.688 32.094 31.700 -0.489 0.000 0.807 183 I N 3.507 123.817 120.570 -0.433 0.000 2.488 183 I HA 0.343 4.513 4.170 0.000 0.000 0.299 183 I C 0.451 176.330 176.117 -0.395 0.000 0.984 183 I CA -0.452 60.702 61.300 -0.244 0.000 1.250 183 I CB 0.087 38.119 38.000 0.052 0.000 1.389 183 I HN 0.234 nan 8.210 nan 0.000 0.488 184 F N 1.986 121.964 119.950 0.047 0.000 2.518 184 F HA 0.245 4.772 4.527 0.000 0.000 0.323 184 F C 0.374 175.954 175.800 -0.367 0.000 1.129 184 F CA -1.112 56.836 58.000 -0.085 0.000 0.920 184 F CB 1.102 40.058 39.000 -0.073 0.000 1.160 184 F HN 0.352 nan 8.300 nan 0.000 0.440 185 D N 1.937 122.075 120.400 -0.437 0.000 2.412 185 D HA -0.067 4.573 4.640 0.000 0.000 0.257 185 D C 0.619 176.738 176.300 -0.301 0.000 1.217 185 D CA 0.399 53.907 54.000 -0.820 0.000 0.897 185 D CB 0.398 40.793 40.800 -0.675 0.000 1.132 185 D HN 0.388 nan 8.370 nan 0.000 0.493 186 N N 3.142 121.687 118.700 -0.259 0.000 2.780 186 N HA -0.072 4.668 4.740 0.000 0.000 0.250 186 N C 0.622 176.078 175.510 -0.090 0.000 1.409 186 N CA 0.259 53.237 53.050 -0.121 0.000 0.965 186 N CB -0.256 38.182 38.487 -0.081 0.000 1.314 186 N HN 0.445 nan 8.380 nan 0.000 0.526 187 R N -1.015 119.431 120.500 -0.090 0.000 2.541 187 R HA 0.330 4.670 4.340 0.000 0.000 0.332 187 R C -0.758 175.532 176.300 -0.015 0.000 0.951 187 R CA -0.121 55.960 56.100 -0.030 0.000 1.136 187 R CB 0.497 30.807 30.300 0.017 0.000 1.449 187 R HN 0.116 nan 8.270 nan 0.000 0.531 188 A N 1.676 124.475 122.820 -0.034 0.000 2.316 188 A HA 0.457 4.777 4.320 0.000 0.000 0.324 188 A C -2.217 175.333 177.584 -0.056 0.000 1.375 188 A CA -1.617 50.406 52.037 -0.023 0.000 0.882 188 A CB 1.124 20.123 19.000 -0.001 0.000 1.152 188 A HN 0.077 nan 8.150 nan 0.000 0.512 189 P HA -0.169 nan 4.420 nan 0.000 0.226 189 P C 0.837 178.093 177.300 -0.073 0.000 1.146 189 P CA 1.407 64.473 63.100 -0.058 0.000 0.773 189 P CB -0.062 31.613 31.700 -0.041 0.000 0.772 190 N N -1.566 117.088 118.700 -0.076 0.000 2.550 190 N HA -0.076 4.664 4.740 0.000 0.000 0.186 190 N C 0.762 176.184 175.510 -0.146 0.000 1.110 190 N CA 1.387 54.383 53.050 -0.089 0.000 0.912 190 N CB -1.004 37.443 38.487 -0.066 0.000 0.968 190 N HN 0.150 nan 8.380 nan 0.000 0.448 191 T N -5.784 108.659 114.554 -0.185 0.000 3.186 191 T HA 0.549 4.899 4.350 0.000 0.000 0.292 191 T C 0.606 175.170 174.700 -0.226 0.000 0.915 191 T CA -0.195 61.736 62.100 -0.282 0.000 0.902 191 T CB -0.325 68.225 68.868 -0.530 0.000 1.192 191 T HN 0.266 nan 8.240 nan 0.000 0.563 192 A N 1.514 124.244 122.820 -0.149 0.000 2.261 192 A HA 0.557 4.877 4.320 0.000 0.000 0.275 192 A C 0.271 177.795 177.584 -0.100 0.000 1.246 192 A CA -0.444 51.526 52.037 -0.112 0.000 0.810 192 A CB 0.101 19.052 19.000 -0.081 0.000 1.168 192 A HN 0.533 nan 8.150 nan 0.000 0.506 193 E N -0.405 119.751 120.200 -0.074 0.000 2.174 193 E HA 0.416 4.766 4.350 0.000 0.000 0.282 193 E C -1.309 175.257 176.600 -0.057 0.000 0.992 193 E CA -0.663 55.699 56.400 -0.064 0.000 0.803 193 E CB 0.473 30.143 29.700 -0.049 0.000 1.090 193 E HN 0.387 nan 8.360 nan 0.000 0.396 194 L N 4.777 125.964 121.223 -0.059 0.000 2.455 194 L HA 0.210 4.550 4.340 0.000 0.000 0.272 194 L C 0.172 177.015 176.870 -0.046 0.000 1.174 194 L CA 0.979 55.786 54.840 -0.056 0.000 0.869 194 L CB 0.345 42.367 42.059 -0.062 0.000 1.130 194 L HN 0.495 nan 8.230 nan 0.000 0.474 195 K N 3.786 124.160 120.400 -0.043 0.000 2.542 195 K HA 0.558 4.878 4.320 0.000 0.000 0.259 195 K C -1.601 174.979 176.600 -0.032 0.000 0.932 195 K CA -0.594 55.673 56.287 -0.033 0.000 0.820 195 K CB 1.476 33.961 32.500 -0.026 0.000 1.345 195 K HN 0.443 nan 8.250 nan 0.000 0.432 196 I N 3.515 124.069 120.570 -0.027 0.000 2.377 196 I HA 0.252 4.422 4.170 0.000 0.000 0.293 196 I C 0.541 176.654 176.117 -0.007 0.000 0.987 196 I CA -0.810 60.478 61.300 -0.021 0.000 1.185 196 I CB 1.528 39.515 38.000 -0.023 0.000 1.341 196 I HN 0.725 nan 8.210 nan 0.000 0.455 197 C N 3.752 123.054 119.300 0.002 0.000 2.563 197 C HA 0.343 4.803 4.460 0.000 0.000 0.346 197 C C 1.169 176.170 174.990 0.019 0.000 1.334 197 C CA -0.074 58.949 59.018 0.008 0.000 1.938 197 C CB -0.307 27.438 27.740 0.008 0.000 2.445 197 C HN 0.700 nan 8.230 nan 0.000 0.541 198 R N -0.784 119.734 120.500 0.031 0.000 2.810 198 R HA 0.675 5.015 4.340 0.000 0.000 0.266 198 R C -2.002 174.336 176.300 0.063 0.000 1.061 198 R CA -0.364 55.761 56.100 0.042 0.000 0.943 198 R CB 1.963 32.290 30.300 0.046 0.000 1.237 198 R HN -0.060 nan 8.270 nan 0.000 0.459 199 V N 2.814 122.771 119.914 0.073 0.000 2.857 199 V HA -0.014 4.106 4.120 0.000 0.000 0.267 199 V C 0.331 176.472 176.094 0.078 0.000 1.193 199 V CA -0.869 61.493 62.300 0.104 0.000 0.933 199 V CB 1.469 33.360 31.823 0.113 0.000 1.073 199 V HN 0.944 nan 8.190 nan 0.000 0.479 200 N N 3.643 122.391 118.700 0.081 0.000 2.651 200 N HA -0.113 4.627 4.740 0.000 0.000 0.193 200 N C 0.415 175.925 175.510 -0.002 0.000 1.149 200 N CA 0.615 53.676 53.050 0.018 0.000 0.933 200 N CB 0.373 38.839 38.487 -0.034 0.000 0.974 200 N HN 0.779 nan 8.380 nan 0.000 0.448 201 R N -0.042 120.481 120.500 0.038 0.000 2.868 201 R HA 0.068 4.408 4.340 0.000 0.000 0.262 201 R C -1.366 174.990 176.300 0.094 0.000 1.163 201 R CA -0.380 55.737 56.100 0.029 0.000 1.105 201 R CB 0.182 30.497 30.300 0.024 0.000 1.270 201 R HN 0.352 nan 8.270 nan 0.000 0.437 202 N N 1.510 120.192 118.700 -0.030 0.000 2.338 202 N HA 0.090 4.830 4.740 0.000 0.000 0.251 202 N C -0.960 174.093 175.510 -0.762 0.000 1.199 202 N CA -0.467 52.516 53.050 -0.112 0.000 0.879 202 N CB 1.399 39.844 38.487 -0.069 0.000 1.159 202 N HN 0.248 nan 8.380 nan 0.000 0.514 203 S N -0.428 114.802 115.700 -0.784 0.000 2.616 203 S HA 0.634 5.104 4.470 0.000 0.000 0.276 203 S C -0.715 173.607 174.600 -0.464 0.000 1.159 203 S CA -0.474 57.170 58.200 -0.927 0.000 1.000 203 S CB 1.079 63.999 63.200 -0.467 0.000 1.117 203 S HN 0.377 nan 8.310 nan 0.000 0.464 204 G N 1.459 110.052 108.800 -0.344 0.000 3.086 204 G HA2 0.676 4.636 3.960 0.000 0.000 0.282 204 G HA3 0.676 4.636 3.960 0.000 0.000 0.282 204 G C -0.694 174.310 174.900 0.174 0.000 1.343 204 G CA -0.490 44.660 45.100 0.083 0.000 0.895 204 G HN 0.960 nan 8.290 nan 0.000 0.557 205 S N -1.502 114.335 115.700 0.227 0.000 2.580 205 S HA 0.171 4.641 4.470 0.000 0.000 0.274 205 S C 1.716 176.542 174.600 0.376 0.000 1.329 205 S CA -0.052 58.278 58.200 0.218 0.000 1.036 205 S CB 0.290 63.575 63.200 0.142 0.000 0.919 205 S HN 1.184 nan 8.310 nan 0.000 0.515 206 C N 4.274 123.715 119.300 0.234 0.000 2.500 206 C HA 0.282 4.742 4.460 0.000 0.000 0.273 206 C C 1.923 176.904 174.990 -0.015 0.000 1.428 206 C CA -0.269 58.782 59.018 0.054 0.000 1.766 206 C CB -1.816 25.915 27.740 -0.016 0.000 1.817 206 C HN 0.807 nan 8.230 nan 0.000 0.543 207 L N 1.649 122.912 121.223 0.068 0.000 2.599 207 L HA 0.278 4.618 4.340 0.000 0.000 0.230 207 L C 1.754 178.675 176.870 0.085 0.000 1.141 207 L CA 0.768 55.636 54.840 0.046 0.000 0.877 207 L CB -1.218 40.868 42.059 0.044 0.000 1.009 207 L HN 0.699 nan 8.230 nan 0.000 0.447 208 G N 0.171 109.077 108.800 0.176 0.000 2.806 208 G HA2 -0.072 3.888 3.960 0.000 0.000 0.236 208 G HA3 -0.072 3.888 3.960 0.000 0.000 0.236 208 G C 0.678 175.659 174.900 0.134 0.000 1.387 208 G CA -0.165 45.063 45.100 0.214 0.000 0.884 208 G HN 0.676 nan 8.290 nan 0.000 0.560 209 G N -1.533 107.329 108.800 0.104 0.000 2.134 209 G HA2 -0.104 3.856 3.960 0.000 0.000 0.209 209 G HA3 -0.104 3.856 3.960 0.000 0.000 0.209 209 G C -0.040 174.898 174.900 0.063 0.000 0.993 209 G CA 0.938 46.081 45.100 0.073 0.000 0.669 209 G HN 1.119 nan 8.290 nan 0.000 0.519 210 D N 0.615 121.059 120.400 0.073 0.000 2.256 210 D HA 0.382 5.022 4.640 0.000 0.000 0.250 210 D C 0.458 176.747 176.300 -0.018 0.000 1.093 210 D CA -0.118 53.913 54.000 0.053 0.000 0.882 210 D CB 1.475 42.341 40.800 0.110 0.000 1.185 210 D HN 0.483 nan 8.370 nan 0.000 0.437 211 E N 2.108 122.301 120.200 -0.013 0.000 2.259 211 E HA 0.205 4.555 4.350 0.000 0.000 0.281 211 E C -0.756 175.806 176.600 -0.063 0.000 1.037 211 E CA -0.431 55.955 56.400 -0.023 0.000 0.854 211 E CB 0.480 30.222 29.700 0.071 0.000 1.051 211 E HN 0.227 nan 8.360 nan 0.000 0.409 212 I N 5.205 125.631 120.570 -0.240 0.000 2.436 212 I HA 0.259 4.429 4.170 0.000 0.000 0.289 212 I C -0.833 175.335 176.117 0.084 0.000 1.010 212 I CA -0.710 60.449 61.300 -0.236 0.000 1.098 212 I CB 0.862 38.430 38.000 -0.719 0.000 1.266 212 I HN 0.534 nan 8.210 nan 0.000 0.434 213 F N 6.509 126.422 119.950 -0.062 0.000 2.391 213 F HA 0.471 4.998 4.527 0.000 0.000 0.359 213 F C 0.150 175.995 175.800 0.075 0.000 1.122 213 F CA -0.729 57.282 58.000 0.018 0.000 1.120 213 F CB 1.194 40.195 39.000 0.000 0.000 1.142 213 F HN 0.256 nan 8.300 nan 0.000 0.483 214 L N 5.830 127.188 121.223 0.225 0.000 2.349 214 L HA 0.604 4.944 4.340 0.000 0.000 0.278 214 L C -1.574 175.340 176.870 0.073 0.000 0.996 214 L CA -0.501 54.438 54.840 0.166 0.000 0.825 214 L CB 1.148 43.329 42.059 0.204 0.000 1.243 214 L HN 0.427 nan 8.230 nan 0.000 0.412 215 L N 5.059 126.323 121.223 0.067 0.000 2.343 215 L HA 0.676 5.016 4.340 0.000 0.000 0.275 215 L C -0.112 176.766 176.870 0.014 0.000 1.056 215 L CA -0.633 54.232 54.840 0.040 0.000 0.804 215 L CB 1.500 43.590 42.059 0.053 0.000 1.203 215 L HN 0.862 nan 8.230 nan 0.000 0.440 216 C N -1.071 118.227 119.300 -0.003 0.000 3.214 216 C HA 0.601 5.061 4.460 0.000 0.000 0.378 216 C C -0.826 174.151 174.990 -0.021 0.000 2.231 216 C CA -0.926 58.080 59.018 -0.020 0.000 1.192 216 C CB 1.432 29.146 27.740 -0.043 0.000 2.621 216 C HN 0.628 nan 8.230 nan 0.000 0.433 217 D N 0.383 120.765 120.400 -0.030 0.000 2.268 217 D HA 0.386 5.026 4.640 0.000 0.000 0.249 217 D C -0.640 175.638 176.300 -0.037 0.000 1.008 217 D CA -0.310 53.671 54.000 -0.030 0.000 0.939 217 D CB 0.792 41.572 40.800 -0.033 0.000 1.170 217 D HN 0.405 nan 8.370 nan 0.000 0.468 218 K N 0.511 120.890 120.400 -0.036 0.000 2.440 218 K HA 0.151 4.471 4.320 0.000 0.000 0.275 218 K C -0.076 176.498 176.600 -0.043 0.000 1.082 218 K CA 0.182 56.445 56.287 -0.039 0.000 1.135 218 K CB -0.132 32.346 32.500 -0.037 0.000 0.864 218 K HN 0.247 nan 8.250 nan 0.000 0.479 219 V N -0.283 119.606 119.914 -0.041 0.000 3.158 219 V HA 0.376 4.496 4.120 0.000 0.000 0.311 219 V C -0.919 175.158 176.094 -0.029 0.000 1.181 219 V CA -1.268 61.008 62.300 -0.039 0.000 1.054 219 V CB 2.154 33.953 31.823 -0.040 0.000 1.085 219 V HN 0.515 nan 8.190 nan 0.000 0.446 220 Q N 1.184 120.971 119.800 -0.022 0.000 2.325 220 Q HA 0.323 4.663 4.340 0.000 0.000 0.262 220 Q C 0.590 176.595 176.000 0.008 0.000 0.968 220 Q CA -0.473 55.322 55.803 -0.014 0.000 0.877 220 Q CB 2.074 30.799 28.738 -0.021 0.000 1.253 220 Q HN 0.998 nan 8.270 nan 0.000 0.448 221 K N 1.007 121.418 120.400 0.018 0.000 2.211 221 K HA -0.203 4.117 4.320 0.000 0.000 0.204 221 K C 0.340 176.964 176.600 0.041 0.000 1.047 221 K CA 1.693 58.011 56.287 0.052 0.000 0.935 221 K CB 0.241 32.770 32.500 0.049 0.000 0.728 221 K HN 0.300 nan 8.250 nan 0.000 0.452 222 E N 0.921 121.127 120.200 0.010 0.000 2.250 222 E HA -0.031 4.319 4.350 0.000 0.000 0.192 222 E C -0.060 176.530 176.600 -0.016 0.000 0.986 222 E CA 0.835 57.230 56.400 -0.010 0.000 0.849 222 E CB 0.169 29.859 29.700 -0.017 0.000 0.797 222 E HN 0.318 nan 8.360 nan 0.000 0.482 223 D N 0.122 120.517 120.400 -0.010 0.000 2.551 223 D HA 0.372 5.012 4.640 0.000 0.000 0.294 223 D C -1.379 174.916 176.300 -0.009 0.000 1.201 223 D CA -0.340 53.648 54.000 -0.020 0.000 0.941 223 D CB 0.002 40.782 40.800 -0.033 0.000 0.995 223 D HN -0.097 nan 8.370 nan 0.000 0.502 224 I N 1.308 121.892 120.570 0.023 0.000 2.746 224 I HA 0.295 4.465 4.170 0.000 0.000 0.290 224 I C -1.927 174.297 176.117 0.178 0.000 1.600 224 I CA -0.354 60.980 61.300 0.058 0.000 1.019 224 I CB 1.524 39.559 38.000 0.057 0.000 1.426 224 I HN 0.229 nan 8.210 nan 0.000 0.460 225 E N 5.617 125.901 120.200 0.140 0.000 2.407 225 E HA 0.629 4.979 4.350 0.000 0.000 0.279 225 E C -1.708 174.952 176.600 0.101 0.000 1.012 225 E CA -1.086 55.468 56.400 0.257 0.000 0.800 225 E CB 1.951 31.730 29.700 0.131 0.000 1.276 225 E HN 0.215 nan 8.360 nan 0.000 0.452 226 V N 2.070 122.038 119.914 0.090 0.000 2.389 226 V HA 0.127 4.247 4.120 0.000 0.000 0.264 226 V C -0.975 175.245 176.094 0.210 0.000 1.049 226 V CA -0.464 61.792 62.300 -0.074 0.000 0.932 226 V CB -0.382 31.158 31.823 -0.472 0.000 1.011 226 V HN 0.608 nan 8.190 nan 0.000 0.475 227 Y N 6.221 126.520 120.300 -0.002 0.000 2.504 227 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 227 Y C -0.465 175.463 175.900 0.046 0.000 0.974 227 Y CA -1.651 56.470 58.100 0.036 0.000 1.232 227 Y CB 0.603 39.047 38.460 -0.026 0.000 1.108 227 Y HN 0.543 nan 8.280 nan 0.000 0.509 228 F N 4.230 124.024 119.950 -0.259 0.000 2.404 228 F HA 0.252 4.779 4.527 0.000 0.000 0.359 228 F C 0.810 176.280 175.800 -0.550 0.000 1.134 228 F CA -0.085 57.747 58.000 -0.280 0.000 1.160 228 F CB 0.737 39.637 39.000 -0.166 0.000 1.186 228 F HN 0.324 nan 8.300 nan 0.000 0.526 229 T N 2.240 116.639 114.554 -0.257 0.000 2.895 229 T HA 0.835 5.185 4.350 0.000 0.000 0.283 229 T C 0.080 174.870 174.700 0.149 0.000 1.014 229 T CA -0.315 61.626 62.100 -0.265 0.000 1.037 229 T CB 1.110 69.797 68.868 -0.302 0.000 1.006 229 T HN 0.778 nan 8.240 nan 0.000 0.468 230 G N 2.691 111.658 108.800 0.277 0.000 2.827 230 G HA2 0.680 4.641 3.960 0.000 0.000 0.296 230 G HA3 0.680 4.641 3.960 0.000 0.000 0.296 230 G C -2.926 172.155 174.900 0.302 0.000 1.362 230 G CA -1.080 44.288 45.100 0.448 0.000 0.809 230 G HN 0.596 nan 8.290 nan 0.000 0.522 231 P HA 0.260 nan 4.420 nan 0.000 0.273 231 P C 0.752 178.166 177.300 0.189 0.000 1.428 231 P CA 1.013 64.224 63.100 0.185 0.000 0.995 231 P CB 0.461 32.250 31.700 0.148 0.000 1.286 232 G N 1.884 110.781 108.800 0.162 0.000 2.148 232 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 232 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 232 G C -0.476 174.550 174.900 0.210 0.000 0.981 232 G CA -0.069 45.115 45.100 0.141 0.000 0.670 232 G HN 0.550 nan 8.290 nan 0.000 0.528 233 W N 0.347 121.662 121.300 0.025 0.000 2.799 233 W HA 0.747 5.407 4.660 0.000 0.000 0.349 233 W C -0.538 175.983 176.519 0.003 0.000 1.100 233 W CA -0.948 56.404 57.345 0.013 0.000 1.174 233 W CB 1.486 30.984 29.460 0.062 0.000 1.427 233 W HN 0.258 nan 8.180 nan 0.000 0.547 234 E N 3.010 122.631 120.200 -0.964 0.000 2.677 234 E HA 0.513 4.863 4.350 0.000 0.000 0.330 234 E C -1.913 174.094 176.600 -0.989 0.000 0.933 234 E CA -0.357 55.493 56.400 -0.917 0.000 0.797 234 E CB 0.707 30.156 29.700 -0.417 0.000 1.326 234 E HN 0.656 nan 8.360 nan 0.000 0.404 235 A N 3.986 126.203 122.820 -1.004 0.000 2.564 235 A HA 0.909 5.229 4.320 0.000 0.000 0.288 235 A C -1.115 176.338 177.584 -0.220 0.000 1.164 235 A CA -0.784 50.918 52.037 -0.558 0.000 0.712 235 A CB 1.700 20.359 19.000 -0.568 0.000 1.303 235 A HN 0.580 nan 8.150 nan 0.000 0.418 236 R N -0.721 119.724 120.500 -0.092 0.000 2.807 236 R HA 0.583 4.923 4.340 0.000 0.000 0.276 236 R C 0.217 176.547 176.300 0.051 0.000 0.979 236 R CA -0.379 55.768 56.100 0.079 0.000 0.928 236 R CB 2.203 32.558 30.300 0.090 0.000 1.191 236 R HN 0.973 nan 8.270 nan 0.000 0.471 237 G N 0.082 109.025 108.800 0.240 0.000 2.537 237 G HA2 0.256 4.216 3.960 0.000 0.000 0.273 237 G HA3 0.256 4.216 3.960 0.000 0.000 0.273 237 G C -0.688 174.445 174.900 0.388 0.000 1.189 237 G CA -0.386 44.946 45.100 0.387 0.000 0.881 237 G HN 0.406 nan 8.290 nan 0.000 0.535 238 S N 0.291 116.223 115.700 0.387 0.000 2.420 238 S HA 0.608 5.078 4.470 0.000 0.000 0.313 238 S C -0.913 173.924 174.600 0.395 0.000 1.079 238 S CA -0.410 57.948 58.200 0.264 0.000 1.104 238 S CB 0.103 63.389 63.200 0.143 0.000 0.969 238 S HN 0.653 nan 8.310 nan 0.000 0.471 239 F N -0.509 119.514 119.950 0.123 0.000 2.650 239 F HA 0.693 5.220 4.527 0.000 0.000 0.310 239 F C -0.559 175.275 175.800 0.056 0.000 1.112 239 F CA -1.013 57.053 58.000 0.111 0.000 0.986 239 F CB 0.434 39.532 39.000 0.164 0.000 1.285 239 F HN 0.254 nan 8.300 nan 0.000 0.440 240 S N 2.368 118.092 115.700 0.041 0.000 2.617 240 S HA 0.189 4.659 4.470 0.000 0.000 0.269 240 S C 0.851 175.473 174.600 0.037 0.000 1.292 240 S CA -0.653 57.522 58.200 -0.041 0.000 1.010 240 S CB 1.524 64.736 63.200 0.021 0.000 0.944 240 S HN 0.866 nan 8.310 nan 0.000 0.536 241 Q N 0.836 120.624 119.800 -0.020 0.000 2.297 241 Q HA -0.159 4.181 4.340 0.000 0.000 0.208 241 Q C 1.828 177.884 176.000 0.093 0.000 0.981 241 Q CA 1.291 57.121 55.803 0.045 0.000 0.876 241 Q CB -0.300 28.439 28.738 0.001 0.000 0.921 241 Q HN 0.829 nan 8.270 nan 0.000 0.446 242 A N 0.448 123.315 122.820 0.078 0.000 2.238 242 A HA -0.071 4.249 4.320 0.000 0.000 0.208 242 A C 0.880 178.526 177.584 0.103 0.000 1.177 242 A CA 0.554 52.637 52.037 0.077 0.000 0.804 242 A CB 0.196 19.228 19.000 0.054 0.000 0.823 242 A HN 0.187 nan 8.150 nan 0.000 0.482 243 D N -0.373 120.121 120.400 0.157 0.000 2.339 243 D HA 0.082 4.722 4.640 0.000 0.000 0.217 243 D C -0.018 176.352 176.300 0.116 0.000 1.050 243 D CA 0.349 54.435 54.000 0.145 0.000 0.856 243 D CB 0.469 41.401 40.800 0.221 0.000 0.922 243 D HN 0.140 nan 8.370 nan 0.000 0.518 244 V N 2.423 122.423 119.914 0.142 0.000 2.276 244 V HA -0.038 4.082 4.120 0.000 0.000 0.249 244 V C 0.122 176.259 176.094 0.072 0.000 1.160 244 V CA -0.390 61.962 62.300 0.086 0.000 1.042 244 V CB -0.555 31.333 31.823 0.108 0.000 1.224 244 V HN 0.100 nan 8.190 nan 0.000 0.496 245 H N 5.613 124.658 119.070 -0.041 0.000 3.215 245 H HA 0.234 4.790 4.556 0.000 0.000 0.253 245 H C 1.031 176.342 175.328 -0.029 0.000 1.102 245 H CA -0.066 55.958 56.048 -0.041 0.000 1.482 245 H CB -0.206 29.515 29.762 -0.069 0.000 1.542 245 H HN 0.509 nan 8.280 nan 0.000 0.498 246 R N 3.149 123.412 120.500 -0.395 0.000 3.301 246 R HA -0.313 4.027 4.340 0.000 0.000 0.249 246 R C 0.071 176.274 176.300 -0.163 0.000 0.964 246 R CA 1.204 57.113 56.100 -0.319 0.000 0.653 246 R CB -1.743 28.259 30.300 -0.497 0.000 1.043 246 R HN 1.052 nan 8.270 nan 0.000 0.454 247 Q N -3.328 116.415 119.800 -0.094 0.000 2.450 247 Q HA -0.285 4.055 4.340 0.000 0.000 0.255 247 Q C 0.467 176.436 176.000 -0.051 0.000 1.003 247 Q CA 1.157 56.927 55.803 -0.057 0.000 1.097 247 Q CB -2.094 26.613 28.738 -0.051 0.000 1.544 247 Q HN 0.608 nan 8.270 nan 0.000 0.531 248 V N -5.883 114.003 119.914 -0.046 0.000 3.415 248 V HA 0.802 4.922 4.120 0.000 0.000 0.315 248 V C -0.008 176.090 176.094 0.006 0.000 1.516 248 V CA 0.109 62.395 62.300 -0.022 0.000 1.122 248 V CB 1.046 32.858 31.823 -0.018 0.000 0.988 248 V HN 0.595 nan 8.190 nan 0.000 0.474 249 A N 1.294 124.120 122.820 0.011 0.000 2.491 249 A HA 0.819 5.139 4.320 0.000 0.000 0.293 249 A C -1.306 176.251 177.584 -0.044 0.000 1.047 249 A CA -0.326 51.715 52.037 0.007 0.000 0.735 249 A CB 1.503 20.535 19.000 0.053 0.000 1.281 249 A HN 0.241 nan 8.150 nan 0.000 0.398 250 I N 2.635 123.148 120.570 -0.095 0.000 2.433 250 I HA 0.485 4.655 4.170 0.000 0.000 0.292 250 I C -0.534 175.542 176.117 -0.068 0.000 1.001 250 I CA -0.783 60.406 61.300 -0.185 0.000 1.119 250 I CB 1.535 39.266 38.000 -0.448 0.000 1.289 250 I HN 0.318 nan 8.210 nan 0.000 0.438 251 V N 7.605 127.474 119.914 -0.075 0.000 2.417 251 V HA 0.561 4.681 4.120 0.000 0.000 0.291 251 V C -0.452 175.765 176.094 0.205 0.000 1.024 251 V CA -0.381 61.894 62.300 -0.042 0.000 0.861 251 V CB 1.497 33.132 31.823 -0.313 0.000 0.985 251 V HN 0.645 nan 8.190 nan 0.000 0.436 252 F N 3.465 123.415 119.950 0.001 0.000 2.745 252 F HA 0.787 5.314 4.527 0.000 0.000 0.316 252 F C -0.836 175.051 175.800 0.145 0.000 1.155 252 F CA -1.668 56.401 58.000 0.117 0.000 0.937 252 F CB 1.532 40.583 39.000 0.084 0.000 1.361 252 F HN 0.243 nan 8.300 nan 0.000 0.472 253 R N 0.937 121.530 120.500 0.155 0.000 2.514 253 R HA 0.503 4.844 4.340 0.000 0.000 0.301 253 R C -0.781 175.571 176.300 0.087 0.000 0.962 253 R CA -0.676 55.435 56.100 0.018 0.000 0.882 253 R CB 1.873 32.222 30.300 0.082 0.000 1.143 253 R HN 0.906 nan 8.270 nan 0.000 0.452 254 T N 0.929 115.471 114.554 -0.020 0.000 2.930 254 T HA 0.179 4.529 4.350 0.000 0.000 0.306 254 T C -1.887 172.768 174.700 -0.076 0.000 1.045 254 T CA -1.228 60.828 62.100 -0.074 0.000 1.134 254 T CB 0.645 69.506 68.868 -0.013 0.000 0.961 254 T HN 0.350 nan 8.240 nan 0.000 0.545 255 P HA 0.377 nan 4.420 nan 0.000 0.281 255 P C -2.883 174.482 177.300 0.107 0.000 1.249 255 P CA -2.217 60.829 63.100 -0.090 0.000 0.810 255 P CB -0.015 31.548 31.700 -0.228 0.000 1.008 256 P HA 0.125 nan 4.420 nan 0.000 0.276 256 P C -0.286 177.048 177.300 0.057 0.000 1.230 256 P CA 0.115 63.254 63.100 0.065 0.000 0.776 256 P CB 0.033 31.754 31.700 0.034 0.000 0.888 257 Y N 3.504 123.479 120.300 -0.542 0.000 2.296 257 Y HA 0.244 4.794 4.550 0.000 0.000 0.343 257 Y C 1.706 177.246 175.900 -0.600 0.000 1.292 257 Y CA -0.093 57.428 58.100 -0.965 0.000 1.490 257 Y CB 0.208 37.741 38.460 -1.544 0.000 1.359 257 Y HN 0.546 nan 8.280 nan 0.000 0.599 258 A N 1.683 123.329 122.820 -1.957 0.000 1.849 258 A HA -0.197 4.123 4.320 0.000 0.000 0.217 258 A C 0.725 177.832 177.584 -0.796 0.000 1.202 258 A CA 1.941 53.205 52.037 -1.289 0.000 0.629 258 A CB -0.924 17.102 19.000 -1.622 0.000 0.834 258 A HN 0.730 nan 8.150 nan 0.000 0.447 259 D N -0.307 119.558 120.400 -0.892 0.000 2.393 259 D HA 0.253 4.893 4.640 0.000 0.000 0.232 259 D C -1.805 174.403 176.300 -0.154 0.000 1.192 259 D CA -2.229 51.574 54.000 -0.328 0.000 0.882 259 D CB 1.057 41.758 40.800 -0.165 0.000 1.038 259 D HN 0.155 nan 8.370 nan 0.000 0.499 260 P HA 0.034 nan 4.420 nan 0.000 0.245 260 P C 0.243 177.521 177.300 -0.037 0.000 1.212 260 P CA 0.132 63.187 63.100 -0.074 0.000 0.774 260 P CB 0.526 32.185 31.700 -0.068 0.000 0.999 261 S N -0.639 115.041 115.700 -0.034 0.000 2.650 261 S HA 0.155 4.625 4.470 0.000 0.000 0.240 261 S C 0.530 175.126 174.600 -0.007 0.000 1.007 261 S CA -0.451 57.739 58.200 -0.018 0.000 0.984 261 S CB -0.407 62.780 63.200 -0.022 0.000 0.910 261 S HN 0.016 nan 8.310 nan 0.000 0.509 262 L N 2.160 123.386 121.223 0.004 0.000 2.685 262 L HA -0.131 4.209 4.340 0.000 0.000 0.305 262 L C 1.274 178.149 176.870 0.009 0.000 1.258 262 L CA 1.146 55.997 54.840 0.019 0.000 0.876 262 L CB 0.538 42.618 42.059 0.035 0.000 1.124 262 L HN 0.154 nan 8.230 nan 0.000 0.507 263 Q N 2.595 122.400 119.800 0.007 0.000 2.511 263 Q HA 0.455 4.795 4.340 0.000 0.000 0.236 263 Q C -0.306 175.694 176.000 0.000 0.000 0.893 263 Q CA 0.930 56.734 55.803 0.002 0.000 0.947 263 Q CB 0.599 29.337 28.738 0.000 0.000 1.110 263 Q HN 0.772 nan 8.270 nan 0.000 0.591 264 A N 0.906 123.727 122.820 0.001 0.000 2.337 264 A HA 0.718 5.038 4.320 0.000 0.000 0.329 264 A C -2.543 175.035 177.584 -0.010 0.000 1.146 264 A CA -1.677 50.358 52.037 -0.005 0.000 0.800 264 A CB 0.565 19.563 19.000 -0.003 0.000 1.220 264 A HN 0.040 nan 8.150 nan 0.000 0.472 265 P HA 0.220 nan 4.420 nan 0.000 0.267 265 P C -0.776 176.499 177.300 -0.041 0.000 1.200 265 P CA 0.134 63.214 63.100 -0.034 0.000 0.772 265 P CB 0.764 32.438 31.700 -0.045 0.000 0.855 266 V N 4.338 124.213 119.914 -0.066 0.000 2.525 266 V HA 0.373 4.493 4.120 0.000 0.000 0.299 266 V C -0.516 175.535 176.094 -0.070 0.000 1.034 266 V CA -0.935 61.316 62.300 -0.082 0.000 0.863 266 V CB 1.405 33.127 31.823 -0.167 0.000 0.999 266 V HN 0.357 nan 8.190 nan 0.000 0.423 267 R N 4.447 124.930 120.500 -0.028 0.000 2.491 267 R HA 0.559 4.899 4.340 0.000 0.000 0.283 267 R C -0.657 175.680 176.300 0.062 0.000 1.072 267 R CA -0.043 56.059 56.100 0.003 0.000 1.048 267 R CB 1.270 31.575 30.300 0.009 0.000 0.983 267 R HN 0.554 nan 8.270 nan 0.000 0.450 268 V N 0.529 120.520 119.914 0.129 0.000 3.078 268 V HA 0.263 4.383 4.120 0.000 0.000 0.311 268 V C -0.095 176.108 176.094 0.181 0.000 1.138 268 V CA -0.829 61.611 62.300 0.233 0.000 1.007 268 V CB 2.453 34.533 31.823 0.429 0.000 1.045 268 V HN 0.779 nan 8.190 nan 0.000 0.432 269 S N 3.592 119.390 115.700 0.163 0.000 2.452 269 S HA 0.632 5.102 4.470 0.000 0.000 0.284 269 S C -0.549 174.018 174.600 -0.054 0.000 1.171 269 S CA -0.442 57.792 58.200 0.057 0.000 1.064 269 S CB 0.060 63.296 63.200 0.060 0.000 0.967 269 S HN 0.682 nan 8.310 nan 0.000 0.484 270 M N 5.874 125.376 119.600 -0.162 0.000 2.311 270 M HA 0.537 5.017 4.480 0.000 0.000 0.325 270 M C -1.331 174.842 176.300 -0.212 0.000 1.061 270 M CA -0.258 54.797 55.300 -0.409 0.000 0.957 270 M CB 1.219 33.445 32.600 -0.623 0.000 1.646 270 M HN 0.824 nan 8.290 nan 0.000 0.434 271 Q N 2.965 122.668 119.800 -0.162 0.000 2.578 271 Q HA 0.461 4.801 4.340 0.000 0.000 0.284 271 Q C -1.919 174.059 176.000 -0.037 0.000 0.960 271 Q CA -1.243 54.525 55.803 -0.060 0.000 0.809 271 Q CB 1.249 29.999 28.738 0.019 0.000 1.462 271 Q HN 0.551 nan 8.270 nan 0.000 0.392 272 L N 1.650 122.835 121.223 -0.062 0.000 2.367 272 L HA 0.459 4.799 4.340 0.000 0.000 0.275 272 L C -0.100 176.729 176.870 -0.068 0.000 1.129 272 L CA 0.654 55.447 54.840 -0.079 0.000 0.839 272 L CB 0.612 42.617 42.059 -0.090 0.000 1.133 272 L HN 0.680 nan 8.230 nan 0.000 0.453 273 R N 3.120 123.573 120.500 -0.078 0.000 2.502 273 R HA 0.418 4.758 4.340 0.000 0.000 0.300 273 R C -0.595 175.638 176.300 -0.110 0.000 0.984 273 R CA -0.751 55.265 56.100 -0.139 0.000 0.882 273 R CB 1.016 31.151 30.300 -0.275 0.000 1.180 273 R HN 0.622 nan 8.270 nan 0.000 0.444 274 R N 6.573 127.004 120.500 -0.114 0.000 2.280 274 R HA 0.272 4.612 4.340 0.000 0.000 0.326 274 R C -2.004 174.235 176.300 -0.102 0.000 1.080 274 R CA -1.814 54.231 56.100 -0.090 0.000 1.002 274 R CB 0.905 31.155 30.300 -0.084 0.000 1.136 274 R HN 0.430 nan 8.270 nan 0.000 0.509 275 P HA -0.339 nan 4.420 nan 0.000 0.216 275 P C 1.191 178.443 177.300 -0.079 0.000 1.167 275 P CA 2.414 65.460 63.100 -0.091 0.000 0.933 275 P CB 0.095 31.753 31.700 -0.070 0.000 0.793 276 S N -0.857 114.803 115.700 -0.066 0.000 2.428 276 S HA -0.236 4.234 4.470 0.000 0.000 0.240 276 S C 1.265 175.828 174.600 -0.061 0.000 1.036 276 S CA 2.000 60.165 58.200 -0.058 0.000 1.009 276 S CB -1.197 61.970 63.200 -0.054 0.000 0.803 276 S HN 0.361 nan 8.310 nan 0.000 0.486 277 D N -0.820 119.535 120.400 -0.074 0.000 2.562 277 D HA 0.167 4.807 4.640 0.000 0.000 0.246 277 D C 0.535 176.787 176.300 -0.081 0.000 1.347 277 D CA -0.323 53.634 54.000 -0.072 0.000 0.800 277 D CB -0.613 40.140 40.800 -0.078 0.000 1.111 277 D HN 0.393 nan 8.370 nan 0.000 0.508 278 R N -0.430 120.009 120.500 -0.102 0.000 4.016 278 R HA -0.234 4.106 4.340 0.000 0.000 0.385 278 R C -0.146 176.076 176.300 -0.129 0.000 1.158 278 R CA 1.277 57.300 56.100 -0.128 0.000 1.117 278 R CB -2.003 28.239 30.300 -0.097 0.000 1.635 278 R HN 0.352 nan 8.270 nan 0.000 0.560 279 E N 1.754 121.887 120.200 -0.111 0.000 2.384 279 E HA 0.242 4.592 4.350 0.000 0.000 0.266 279 E C -0.615 175.921 176.600 -0.108 0.000 1.012 279 E CA 0.309 56.651 56.400 -0.097 0.000 0.901 279 E CB 0.536 30.180 29.700 -0.092 0.000 0.967 279 E HN 0.287 nan 8.360 nan 0.000 0.435 280 L N 3.834 125.008 121.223 -0.082 0.000 2.362 280 L HA 0.395 4.735 4.340 0.000 0.000 0.275 280 L C 0.134 176.980 176.870 -0.040 0.000 0.998 280 L CA -1.120 53.680 54.840 -0.066 0.000 0.820 280 L CB 1.947 43.983 42.059 -0.039 0.000 1.270 280 L HN 0.723 nan 8.230 nan 0.000 0.415 281 S N 1.073 116.749 115.700 -0.039 0.000 2.608 281 S HA 0.191 4.661 4.470 0.000 0.000 0.261 281 S C -0.011 174.579 174.600 -0.017 0.000 1.314 281 S CA -0.647 57.533 58.200 -0.034 0.000 0.992 281 S CB 1.249 64.424 63.200 -0.043 0.000 0.935 281 S HN 0.677 nan 8.310 nan 0.000 0.564 282 E N 1.862 122.053 120.200 -0.015 0.000 2.415 282 E HA 0.129 4.479 4.350 0.000 0.000 0.262 282 E C -2.013 174.584 176.600 -0.006 0.000 1.038 282 E CA -1.529 54.867 56.400 -0.006 0.000 0.921 282 E CB 0.332 30.028 29.700 -0.006 0.000 0.950 282 E HN 0.505 nan 8.360 nan 0.000 0.438 283 P HA 0.077 nan 4.420 nan 0.000 0.274 283 P C -0.766 176.530 177.300 -0.007 0.000 1.231 283 P CA 0.080 63.179 63.100 -0.001 0.000 0.790 283 P CB 0.773 32.482 31.700 0.015 0.000 0.951 284 M N 1.819 121.408 119.600 -0.019 0.000 2.142 284 M HA 0.199 4.679 4.480 0.000 0.000 0.299 284 M C -0.389 175.918 176.300 0.012 0.000 0.960 284 M CA -0.721 54.576 55.300 -0.005 0.000 0.920 284 M CB 1.797 34.392 32.600 -0.009 0.000 1.541 284 M HN 0.304 nan 8.290 nan 0.000 0.429 285 E N 2.479 122.692 120.200 0.023 0.000 2.558 285 E HA 0.068 4.418 4.350 0.000 0.000 0.255 285 E C -1.331 175.310 176.600 0.069 0.000 0.968 285 E CA 0.887 57.309 56.400 0.036 0.000 0.939 285 E CB 0.181 29.885 29.700 0.007 0.000 0.921 285 E HN 0.322 nan 8.360 nan 0.000 0.477 286 F N 2.172 122.067 119.950 -0.092 0.000 2.556 286 F HA 0.271 4.798 4.527 0.000 0.000 0.314 286 F C -0.787 174.932 175.800 -0.134 0.000 1.106 286 F CA -0.734 57.190 58.000 -0.127 0.000 0.911 286 F CB 1.657 40.546 39.000 -0.185 0.000 1.190 286 F HN 0.268 nan 8.300 nan 0.000 0.448 287 Q N 5.241 124.622 119.800 -0.699 0.000 2.357 287 Q HA 0.304 4.644 4.340 0.000 0.000 0.266 287 Q C -1.705 174.013 176.000 -0.470 0.000 1.021 287 Q CA -0.734 54.814 55.803 -0.425 0.000 0.784 287 Q CB 0.917 29.469 28.738 -0.311 0.000 1.243 287 Q HN 0.708 nan 8.270 nan 0.000 0.465 288 Y N 2.815 123.036 120.300 -0.133 0.000 2.336 288 Y HA 0.311 4.861 4.550 0.000 0.000 0.331 288 Y C -0.073 175.757 175.900 -0.116 0.000 1.211 288 Y CA 0.223 58.288 58.100 -0.058 0.000 1.346 288 Y CB 0.681 39.033 38.460 -0.179 0.000 1.271 288 Y HN 0.508 nan 8.280 nan 0.000 0.538 289 L N 5.078 126.388 121.223 0.145 0.000 2.371 289 L HA 0.536 4.876 4.340 0.000 0.000 0.262 289 L C -2.458 174.447 176.870 0.057 0.000 1.006 289 L CA -2.489 52.380 54.840 0.049 0.000 0.818 289 L CB 2.293 44.353 42.059 0.003 0.000 1.354 289 L HN 0.398 nan 8.230 nan 0.000 0.415 290 P HA 0.047 nan 4.420 nan 0.000 0.269 290 P C -0.776 176.539 177.300 0.026 0.000 1.209 290 P CA -0.205 62.909 63.100 0.023 0.000 0.776 290 P CB 0.700 32.406 31.700 0.009 0.000 0.876 291 D N 0.000 120.416 120.400 0.027 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.016 54.000 0.027 0.000 0.868 291 D CB 0.000 40.812 40.800 0.020 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683