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_A 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 0.000 177.674 177.584 0.150 0.000 1.274 19 A CA 0.000 52.097 52.037 0.101 0.000 0.836 19 A CB 0.000 19.049 19.000 0.081 0.000 0.831 20 Y N -0.251 120.064 120.300 0.026 0.000 2.698 20 Y HA 0.905 5.455 4.550 -0.000 0.000 0.332 20 Y C -0.739 175.166 175.900 0.009 0.000 1.119 20 Y CA -1.778 56.329 58.100 0.012 0.000 1.109 20 Y CB 1.048 39.515 38.460 0.013 0.000 1.308 20 Y HN 0.497 nan 8.280 nan 0.000 0.499 21 V N 1.233 121.261 119.914 0.190 0.000 2.604 21 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 21 V C -1.048 175.113 176.094 0.111 0.000 1.043 21 V CA -0.847 61.489 62.300 0.060 0.000 0.888 21 V CB 1.500 33.337 31.823 0.023 0.000 0.995 21 V HN 0.879 nan 8.190 nan 0.000 0.429 22 E N 3.529 123.737 120.200 0.014 0.000 2.308 22 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 22 E C -1.695 174.848 176.600 -0.096 0.000 0.890 22 E CA -1.036 55.374 56.400 0.016 0.000 0.754 22 E CB 2.184 31.948 29.700 0.107 0.000 1.207 22 E HN 0.384 nan 8.360 nan 0.000 0.426 23 I N 3.937 124.436 120.570 -0.119 0.000 2.329 23 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 23 I C 1.163 177.227 176.117 -0.088 0.000 1.109 23 I CA 0.130 61.330 61.300 -0.167 0.000 1.297 23 I CB -0.265 37.637 38.000 -0.164 0.000 1.433 23 I HN 0.713 nan 8.210 nan 0.000 0.509 24 I N 3.139 123.658 120.570 -0.085 0.000 2.127 24 I HA -0.164 4.006 4.170 -0.000 0.000 0.241 24 I C 0.748 176.851 176.117 -0.024 0.000 1.075 24 I CA 1.331 62.602 61.300 -0.048 0.000 1.334 24 I CB -0.007 37.958 38.000 -0.059 0.000 1.040 24 I HN 0.506 nan 8.210 nan 0.000 0.405 25 E N 1.795 121.982 120.200 -0.023 0.000 2.165 25 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 25 E C -0.809 175.801 176.600 0.017 0.000 0.889 25 E CA -0.406 56.003 56.400 0.016 0.000 0.756 25 E CB 1.627 31.352 29.700 0.041 0.000 1.131 25 E HN 0.143 nan 8.360 nan 0.000 0.411 26 Q N 2.723 122.537 119.800 0.022 0.000 2.259 26 Q HA 0.358 4.698 4.340 -0.000 0.000 0.246 26 Q C -2.084 173.973 176.000 0.094 0.000 0.920 26 Q CA -1.859 53.919 55.803 -0.043 0.000 0.895 26 Q CB 1.140 29.763 28.738 -0.192 0.000 1.220 26 Q HN 0.263 nan 8.270 nan 0.000 0.439 27 P HA 0.069 nan 4.420 nan 0.000 0.275 27 P C -0.411 177.053 177.300 0.273 0.000 1.227 27 P CA -0.199 63.002 63.100 0.168 0.000 0.781 27 P CB 0.901 32.676 31.700 0.125 0.000 0.906 28 K N 2.254 122.763 120.400 0.180 0.000 2.485 28 K HA -0.070 4.250 4.320 -0.000 0.000 0.277 28 K C 1.403 178.089 176.600 0.143 0.000 0.990 28 K CA 0.372 56.748 56.287 0.150 0.000 0.994 28 K CB 0.332 32.894 32.500 0.103 0.000 0.906 28 K HN 0.399 nan 8.250 nan 0.000 0.488 29 Q N 2.399 122.247 119.800 0.080 0.000 2.204 29 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 29 Q C 0.192 176.305 176.000 0.189 0.000 0.946 29 Q CA 0.985 56.833 55.803 0.074 0.000 0.859 29 Q CB 0.439 29.181 28.738 0.007 0.000 0.946 29 Q HN 0.450 nan 8.270 nan 0.000 0.474 30 R N -1.829 118.772 120.500 0.169 0.000 2.919 30 R HA 0.537 4.876 4.340 -0.000 0.000 0.260 30 R C 0.074 176.441 176.300 0.110 0.000 1.067 30 R CA 0.096 56.297 56.100 0.168 0.000 1.003 30 R CB 1.765 32.146 30.300 0.134 0.000 1.192 30 R HN 0.218 nan 8.270 nan 0.000 0.488 31 G N 0.412 109.268 108.800 0.093 0.000 2.561 31 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 31 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 31 G C -0.089 174.861 174.900 0.083 0.000 1.101 31 G CA -0.561 44.583 45.100 0.073 0.000 0.711 31 G HN 0.338 nan 8.290 nan 0.000 0.511 32 M N 3.046 122.714 119.600 0.114 0.000 2.084 32 M HA 0.345 4.825 4.480 -0.000 0.000 0.351 32 M C 0.684 177.096 176.300 0.187 0.000 1.240 32 M CA -0.283 55.100 55.300 0.139 0.000 1.083 32 M CB 0.899 33.589 32.600 0.149 0.000 1.593 32 M HN 0.514 nan 8.290 nan 0.000 0.463 33 R N 2.605 123.199 120.500 0.155 0.000 2.265 33 R HA 0.483 4.822 4.340 -0.000 0.000 0.314 33 R C -0.871 175.620 176.300 0.318 0.000 1.053 33 R CA -0.648 55.544 56.100 0.154 0.000 0.931 33 R CB 0.313 30.665 30.300 0.088 0.000 1.024 33 R HN 0.215 nan 8.270 nan 0.000 0.457 34 F N 2.520 122.508 119.950 0.065 0.000 2.572 34 F HA 0.128 4.655 4.527 -0.000 0.000 0.370 34 F C 1.009 176.835 175.800 0.044 0.000 1.103 34 F CA -0.401 57.604 58.000 0.007 0.000 1.286 34 F CB 0.049 39.010 39.000 -0.066 0.000 1.105 34 F HN 0.353 nan 8.300 nan 0.000 0.583 35 R N 2.676 123.300 120.500 0.206 0.000 2.532 35 R HA 0.316 4.656 4.340 -0.000 0.000 0.295 35 R C -0.805 175.588 176.300 0.155 0.000 0.968 35 R CA -1.001 55.227 56.100 0.213 0.000 0.916 35 R CB 0.666 31.048 30.300 0.136 0.000 1.124 35 R HN 0.382 nan 8.270 nan 0.000 0.463 36 Y N 1.409 121.717 120.300 0.012 0.000 2.357 36 Y HA -0.007 4.543 4.550 -0.000 0.000 0.340 36 Y C 1.984 177.875 175.900 -0.015 0.000 1.260 36 Y CA -0.007 58.088 58.100 -0.009 0.000 1.425 36 Y CB 0.517 38.977 38.460 0.001 0.000 1.326 36 Y HN 0.536 nan 8.280 nan 0.000 0.580 37 K N 0.576 121.026 120.400 0.085 0.000 2.103 37 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 37 K C 1.887 178.527 176.600 0.067 0.000 1.048 37 K CA 1.844 58.155 56.287 0.041 0.000 0.930 37 K CB -0.364 32.143 32.500 0.012 0.000 0.716 37 K HN 0.927 nan 8.250 nan 0.000 0.444 38 C N 0.925 120.288 119.300 0.105 0.000 2.411 38 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 38 C C 0.684 175.710 174.990 0.060 0.000 1.288 38 C CA -0.214 58.847 59.018 0.072 0.000 1.764 38 C CB -1.148 26.633 27.740 0.069 0.000 1.974 38 C HN 0.304 nan 8.230 nan 0.000 0.498 39 E N 1.673 121.926 120.200 0.088 0.000 2.324 39 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 39 E C 1.373 178.002 176.600 0.048 0.000 1.028 39 E CA 0.559 56.998 56.400 0.065 0.000 0.890 39 E CB 0.465 30.221 29.700 0.093 0.000 1.004 39 E HN 0.683 nan 8.360 nan 0.000 0.431 40 G N 3.198 112.017 108.800 0.033 0.000 2.546 40 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.346 40 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.346 40 G C 0.611 175.524 174.900 0.022 0.000 1.334 40 G CA 0.804 45.919 45.100 0.025 0.000 0.925 40 G HN 0.704 nan 8.290 nan 0.000 0.537 41 R N -1.116 119.394 120.500 0.017 0.000 2.287 41 R HA 0.411 4.751 4.340 -0.000 0.000 0.197 41 R C 0.367 176.672 176.300 0.008 0.000 0.900 41 R CA 1.044 57.150 56.100 0.010 0.000 1.052 41 R CB 0.378 30.682 30.300 0.007 0.000 1.117 41 R HN 0.494 nan 8.270 nan 0.000 0.568 42 S N -0.249 115.459 115.700 0.014 0.000 2.546 42 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 42 S C -1.272 173.342 174.600 0.022 0.000 1.121 42 S CA -0.684 57.525 58.200 0.014 0.000 0.887 42 S CB 2.014 65.223 63.200 0.016 0.000 1.094 42 S HN 0.358 nan 8.310 nan 0.000 0.474 43 A N 1.383 124.216 122.820 0.021 0.000 2.282 43 A HA 0.849 5.169 4.320 -0.000 0.000 0.319 43 A C 0.833 178.437 177.584 0.034 0.000 1.121 43 A CA -0.210 51.846 52.037 0.032 0.000 0.836 43 A CB -0.025 18.991 19.000 0.026 0.000 1.146 43 A HN 0.963 nan 8.150 nan 0.000 0.494 44 G N 0.267 109.093 108.800 0.044 0.000 2.597 44 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 44 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 44 G C 0.332 175.258 174.900 0.043 0.000 1.319 44 G CA 0.501 45.628 45.100 0.044 0.000 1.054 44 G HN 1.629 nan 8.290 nan 0.000 0.583 45 S N -1.261 114.467 115.700 0.047 0.000 2.482 45 S HA 0.527 4.997 4.470 -0.000 0.000 0.303 45 S C 0.020 174.653 174.600 0.054 0.000 1.091 45 S CA -0.825 57.404 58.200 0.049 0.000 1.057 45 S CB 1.589 64.825 63.200 0.060 0.000 1.031 45 S HN 0.514 nan 8.310 nan 0.000 0.485 46 I N 4.603 125.203 120.570 0.049 0.000 2.919 46 I HA 0.051 4.221 4.170 -0.000 0.000 0.299 46 I C -1.463 174.697 176.117 0.071 0.000 1.221 46 I CA -0.800 60.535 61.300 0.059 0.000 1.424 46 I CB 0.148 38.175 38.000 0.046 0.000 1.358 46 I HN 0.556 nan 8.210 nan 0.000 0.551 47 P HA 0.203 nan 4.420 nan 0.000 0.276 47 P C -0.172 177.172 177.300 0.072 0.000 1.261 47 P CA -0.340 62.793 63.100 0.056 0.000 0.800 47 P CB 0.890 32.620 31.700 0.048 0.000 1.066 48 G N -0.536 108.298 108.800 0.057 0.000 2.477 48 G HA2 0.125 4.085 3.960 -0.000 0.000 0.304 48 G HA3 0.125 4.085 3.960 -0.000 0.000 0.304 48 G C 0.694 175.641 174.900 0.078 0.000 1.175 48 G CA -0.385 44.761 45.100 0.077 0.000 0.907 48 G HN 0.615 nan 8.290 nan 0.000 0.509 49 E N -0.245 120.017 120.200 0.103 0.000 2.077 49 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 49 E C 2.461 179.103 176.600 0.070 0.000 0.989 49 E CA 0.812 57.276 56.400 0.107 0.000 0.800 49 E CB 0.047 29.839 29.700 0.154 0.000 0.746 49 E HN 0.380 nan 8.360 nan 0.000 0.452 50 R N 0.783 121.317 120.500 0.057 0.000 2.083 50 R HA -0.032 4.308 4.340 -0.000 0.000 0.237 50 R C 1.578 177.891 176.300 0.022 0.000 1.137 50 R CA 0.487 56.609 56.100 0.036 0.000 0.951 50 R CB -1.263 29.054 30.300 0.028 0.000 0.851 50 R HN 0.037 nan 8.270 nan 0.000 0.434 51 S N 0.233 115.941 115.700 0.013 0.000 2.542 51 S HA -0.012 4.458 4.470 -0.000 0.000 0.287 51 S C 0.092 174.698 174.600 0.010 0.000 1.315 51 S CA 0.553 58.753 58.200 0.001 0.000 1.037 51 S CB 0.404 63.599 63.200 -0.008 0.000 0.822 51 S HN 0.396 nan 8.310 nan 0.000 0.513 52 T N 2.039 116.596 114.554 0.004 0.000 2.649 52 T HA 0.159 4.509 4.350 -0.000 0.000 0.305 52 T C 0.710 175.413 174.700 0.004 0.000 1.409 52 T CA -0.602 61.503 62.100 0.008 0.000 1.021 52 T CB 0.060 68.934 68.868 0.010 0.000 1.726 52 T HN 0.551 nan 8.240 nan 0.000 0.475 53 D N 0.819 121.223 120.400 0.006 0.000 2.126 53 D HA -0.139 4.501 4.640 -0.000 0.000 0.190 53 D C 1.683 177.983 176.300 0.001 0.000 1.001 53 D CA 2.275 56.278 54.000 0.005 0.000 0.841 53 D CB -0.242 40.562 40.800 0.006 0.000 0.949 53 D HN 0.522 nan 8.370 nan 0.000 0.446 54 T N -0.702 113.852 114.554 0.001 0.000 3.067 54 T HA 0.080 4.430 4.350 -0.000 0.000 0.257 54 T C 0.608 175.304 174.700 -0.006 0.000 1.105 54 T CA 0.447 62.546 62.100 -0.001 0.000 1.104 54 T CB 0.440 69.309 68.868 0.001 0.000 0.925 54 T HN 0.067 nan 8.240 nan 0.000 0.498 55 T N 1.882 116.430 114.554 -0.009 0.000 2.916 55 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 55 T C -0.752 173.926 174.700 -0.036 0.000 1.064 55 T CA -1.153 60.936 62.100 -0.018 0.000 1.011 55 T CB 2.077 70.937 68.868 -0.013 0.000 1.152 55 T HN 0.193 nan 8.240 nan 0.000 0.510 56 K N 0.120 120.487 120.400 -0.056 0.000 2.249 56 K HA 0.637 4.957 4.320 -0.000 0.000 0.280 56 K C -0.426 176.090 176.600 -0.140 0.000 1.033 56 K CA -0.360 55.859 56.287 -0.113 0.000 0.946 56 K CB 1.216 33.642 32.500 -0.124 0.000 1.005 56 K HN 0.475 nan 8.250 nan 0.000 0.469 57 T N 2.625 117.058 114.554 -0.203 0.000 2.921 57 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 57 T C -1.698 172.876 174.700 -0.210 0.000 1.013 57 T CA -0.752 61.258 62.100 -0.149 0.000 0.990 57 T CB 0.426 69.266 68.868 -0.047 0.000 1.023 57 T HN 0.641 nan 8.240 nan 0.000 0.447 58 H N 5.290 124.366 119.070 0.011 0.000 2.547 58 H HA 0.378 4.934 4.556 -0.000 0.000 0.342 58 H C -2.432 172.906 175.328 0.017 0.000 1.048 58 H CA -2.069 53.982 56.048 0.004 0.000 1.204 58 H CB 2.263 32.005 29.762 -0.032 0.000 1.493 58 H HN 0.403 nan 8.280 nan 0.000 0.511 59 P HA 0.092 nan 4.420 nan 0.000 0.247 59 P C -0.168 177.234 177.300 0.169 0.000 1.756 59 P CA -0.310 62.895 63.100 0.176 0.000 1.117 59 P CB -0.076 31.748 31.700 0.207 0.000 1.869 60 T N 3.435 118.014 114.554 0.043 0.000 2.862 60 T HA 0.623 4.973 4.350 -0.000 0.000 0.276 60 T C 0.747 175.373 174.700 -0.123 0.000 0.974 60 T CA -0.343 61.703 62.100 -0.091 0.000 0.966 60 T CB 0.652 69.443 68.868 -0.128 0.000 1.072 60 T HN 0.290 nan 8.240 nan 0.000 0.538 61 I N -1.676 118.794 120.570 -0.167 0.000 2.969 61 I HA 0.760 4.930 4.170 -0.000 0.000 0.307 61 I C -1.093 174.961 176.117 -0.105 0.000 1.149 61 I CA -1.238 59.935 61.300 -0.212 0.000 1.008 61 I CB 2.430 40.217 38.000 -0.356 0.000 1.232 61 I HN 0.376 nan 8.210 nan 0.000 0.435 62 K N 4.604 124.944 120.400 -0.101 0.000 2.426 62 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 62 K C -1.540 175.009 176.600 -0.085 0.000 0.936 62 K CA -0.657 55.576 56.287 -0.089 0.000 0.801 62 K CB 1.934 34.372 32.500 -0.104 0.000 1.139 62 K HN 0.731 nan 8.250 nan 0.000 0.424 63 I N 3.798 124.341 120.570 -0.046 0.000 2.297 63 I HA 0.168 4.337 4.170 -0.000 0.000 0.291 63 I C -0.676 175.351 176.117 -0.151 0.000 1.033 63 I CA -0.823 60.446 61.300 -0.051 0.000 1.253 63 I CB 0.971 39.034 38.000 0.104 0.000 1.396 63 I HN 0.521 nan 8.210 nan 0.000 0.476 64 N N 4.933 123.411 118.700 -0.371 0.000 2.426 64 N HA 0.507 5.247 4.740 -0.000 0.000 0.257 64 N C 0.606 175.958 175.510 -0.263 0.000 1.002 64 N CA -0.106 52.672 53.050 -0.453 0.000 0.942 64 N CB 1.550 39.444 38.487 -0.989 0.000 1.112 64 N HN 0.892 nan 8.380 nan 0.000 0.499 65 G N 1.365 110.109 108.800 -0.093 0.000 2.164 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.212 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.212 65 G C -0.913 174.064 174.900 0.127 0.000 1.031 65 G CA -0.297 44.811 45.100 0.013 0.000 0.730 65 G HN 0.666 nan 8.290 nan 0.000 0.501 66 Y N -0.788 119.479 120.300 -0.054 0.000 2.232 66 Y HA 0.430 4.980 4.550 -0.000 0.000 0.316 66 Y C -0.928 174.963 175.900 -0.015 0.000 1.345 66 Y CA -0.100 57.985 58.100 -0.025 0.000 1.315 66 Y CB 0.881 39.333 38.460 -0.013 0.000 1.295 66 Y HN 0.333 nan 8.280 nan 0.000 0.412 67 T N 4.571 118.917 114.554 -0.347 0.000 2.965 67 T HA 0.776 5.126 4.350 -0.000 0.000 0.306 67 T C -0.222 174.278 174.700 -0.332 0.000 0.991 67 T CA -0.048 61.953 62.100 -0.164 0.000 1.001 67 T CB 1.056 69.849 68.868 -0.124 0.000 0.984 67 T HN 1.204 nan 8.240 nan 0.000 0.446 68 G N 4.232 112.983 108.800 -0.083 0.000 2.344 68 G HA2 0.414 4.374 3.960 -0.000 0.000 0.282 68 G HA3 0.414 4.374 3.960 -0.000 0.000 0.282 68 G C -3.299 171.745 174.900 0.241 0.000 1.281 68 G CA -0.875 44.205 45.100 -0.033 0.000 0.877 68 G HN 0.410 nan 8.290 nan 0.000 0.494 69 P HA 0.440 nan 4.420 nan 0.000 0.262 69 P C 0.352 177.778 177.300 0.211 0.000 1.182 69 P CA 1.457 64.667 63.100 0.183 0.000 0.761 69 P CB 0.967 32.745 31.700 0.130 0.000 0.795 70 G N 1.132 109.995 108.800 0.106 0.000 2.489 70 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 70 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 70 G C -1.335 173.563 174.900 -0.004 0.000 1.487 70 G CA -0.572 44.537 45.100 0.016 0.000 0.795 70 G HN 0.512 nan 8.290 nan 0.000 0.513 71 T N -2.497 112.036 114.554 -0.035 0.000 2.924 71 T HA 0.808 5.158 4.350 -0.000 0.000 0.291 71 T C -1.111 173.571 174.700 -0.029 0.000 1.045 71 T CA -1.064 61.020 62.100 -0.026 0.000 1.015 71 T CB 2.117 70.966 68.868 -0.032 0.000 1.103 71 T HN 1.518 nan 8.240 nan 0.000 0.496 72 V N 1.220 121.138 119.914 0.007 0.000 2.686 72 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 72 V C -0.966 175.152 176.094 0.040 0.000 1.065 72 V CA -1.000 61.326 62.300 0.043 0.000 0.894 72 V CB 1.824 33.732 31.823 0.142 0.000 1.004 72 V HN 1.094 nan 8.190 nan 0.000 0.424 73 R N 7.191 127.675 120.500 -0.028 0.000 2.409 73 R HA 0.561 4.901 4.340 -0.000 0.000 0.313 73 R C -1.505 174.720 176.300 -0.125 0.000 0.953 73 R CA -0.718 55.331 56.100 -0.086 0.000 0.849 73 R CB 1.281 31.436 30.300 -0.243 0.000 1.171 73 R HN 0.620 nan 8.270 nan 0.000 0.458 74 I N 3.200 123.723 120.570 -0.079 0.000 2.315 74 I HA 0.235 4.404 4.170 -0.000 0.000 0.291 74 I C 0.388 176.383 176.117 -0.203 0.000 1.006 74 I CA -0.117 60.984 61.300 -0.332 0.000 1.265 74 I CB 0.836 38.499 38.000 -0.562 0.000 1.387 74 I HN 0.570 nan 8.210 nan 0.000 0.475 75 S N 6.175 121.723 115.700 -0.253 0.000 2.689 75 S HA 0.737 5.207 4.470 -0.000 0.000 0.306 75 S C -0.907 173.608 174.600 -0.142 0.000 1.104 75 S CA -0.550 57.566 58.200 -0.141 0.000 0.973 75 S CB 1.564 64.677 63.200 -0.145 0.000 1.121 75 S HN 0.367 nan 8.310 nan 0.000 0.523 76 L N 3.373 124.565 121.223 -0.053 0.000 2.265 76 L HA 0.576 4.915 4.340 -0.000 0.000 0.289 76 L C -0.484 176.423 176.870 0.062 0.000 1.033 76 L CA -0.262 54.560 54.840 -0.030 0.000 0.814 76 L CB 1.055 43.122 42.059 0.014 0.000 1.203 76 L HN 0.555 nan 8.230 nan 0.000 0.423 77 V N 0.528 120.467 119.914 0.042 0.000 2.864 77 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 77 V C 0.424 176.611 176.094 0.154 0.000 1.073 77 V CA -0.633 61.752 62.300 0.140 0.000 0.956 77 V CB 1.435 33.340 31.823 0.137 0.000 1.023 77 V HN 0.798 nan 8.190 nan 0.000 0.435 78 T N 0.132 114.859 114.554 0.289 0.000 2.663 78 T HA 0.119 4.469 4.350 -0.000 0.000 0.325 78 T C 0.859 175.686 174.700 0.212 0.000 1.059 78 T CA 0.803 63.078 62.100 0.292 0.000 1.039 78 T CB 0.566 69.574 68.868 0.233 0.000 0.996 78 T HN 1.034 nan 8.240 nan 0.000 0.539 79 K N 0.264 120.754 120.400 0.149 0.000 1.991 79 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 79 K C 0.137 176.836 176.600 0.165 0.000 1.038 79 K CA 0.752 57.114 56.287 0.125 0.000 0.943 79 K CB -0.271 32.294 32.500 0.108 0.000 0.736 79 K HN 0.666 nan 8.250 nan 0.000 0.440 80 D N 0.841 121.278 120.400 0.061 0.000 2.357 80 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 80 D C -1.699 174.433 176.300 -0.280 0.000 1.153 80 D CA -1.665 52.311 54.000 -0.041 0.000 0.918 80 D CB 0.461 41.236 40.800 -0.043 0.000 1.181 80 D HN -0.010 nan 8.370 nan 0.000 0.435 81 P HA -0.223 nan 4.420 nan 0.000 0.231 81 P C -1.864 174.998 177.300 -0.729 0.000 1.032 81 P CA 2.104 64.870 63.100 -0.557 0.000 1.048 81 P CB -0.977 30.567 31.700 -0.259 0.000 0.731 82 P HA 0.002 nan 4.420 nan 0.000 0.235 82 P C -0.626 176.522 177.300 -0.253 0.000 1.765 82 P CA 0.271 63.200 63.100 -0.286 0.000 1.034 82 P CB -1.086 30.509 31.700 -0.175 0.000 1.984 83 H N 2.270 121.250 119.070 -0.149 0.000 4.828 83 H HA -0.005 4.551 4.556 -0.000 0.000 0.179 83 H C 0.742 176.105 175.328 0.059 0.000 1.064 83 H CA 0.526 56.520 56.048 -0.090 0.000 1.445 83 H CB -0.671 28.920 29.762 -0.286 0.000 1.663 83 H HN 0.262 nan 8.280 nan 0.000 0.878 84 R N 2.709 123.294 120.500 0.142 0.000 2.594 84 R HA 0.135 4.475 4.340 -0.000 0.000 0.272 84 R C -2.032 174.426 176.300 0.263 0.000 1.074 84 R CA -1.608 54.599 56.100 0.179 0.000 1.105 84 R CB 0.046 30.425 30.300 0.130 0.000 1.008 84 R HN 0.302 nan 8.270 nan 0.000 0.472 85 P HA -0.134 nan 4.420 nan 0.000 0.267 85 P C -0.832 176.589 177.300 0.202 0.000 1.200 85 P CA 0.452 63.658 63.100 0.177 0.000 0.772 85 P CB 0.596 32.353 31.700 0.096 0.000 0.855 86 H N 3.463 122.571 119.070 0.064 0.000 2.610 86 H HA 0.122 4.678 4.556 -0.000 0.000 0.336 86 H C -1.463 173.792 175.328 -0.122 0.000 1.087 86 H CA -1.586 54.456 56.048 -0.009 0.000 1.405 86 H CB 1.102 30.857 29.762 -0.011 0.000 1.460 86 H HN 0.232 nan 8.280 nan 0.000 0.538 87 P HA -0.133 nan 4.420 nan 0.000 0.216 87 P C 0.012 177.261 177.300 -0.084 0.000 1.150 87 P CA 1.088 63.934 63.100 -0.424 0.000 0.837 87 P CB 0.120 31.464 31.700 -0.594 0.000 0.786 88 H N -0.057 118.959 119.070 -0.089 0.000 2.895 88 H HA 0.137 4.693 4.556 -0.000 0.000 0.371 88 H C 0.778 176.091 175.328 -0.026 0.000 1.219 88 H CA 0.181 56.245 56.048 0.027 0.000 1.431 88 H CB -0.107 29.764 29.762 0.182 0.000 1.414 88 H HN 0.169 nan 8.280 nan 0.000 0.617 89 E N 0.324 120.538 120.200 0.022 0.000 2.281 89 E HA 0.339 4.689 4.350 -0.000 0.000 0.262 89 E C -0.736 175.817 176.600 -0.079 0.000 0.933 89 E CA -1.111 55.268 56.400 -0.036 0.000 0.809 89 E CB 2.200 31.859 29.700 -0.068 0.000 1.242 89 E HN 0.073 nan 8.360 nan 0.000 0.418 90 L N 2.602 123.787 121.223 -0.064 0.000 2.295 90 L HA 0.271 4.611 4.340 -0.000 0.000 0.281 90 L C -0.918 175.921 176.870 -0.052 0.000 1.018 90 L CA -0.666 54.133 54.840 -0.068 0.000 0.841 90 L CB 1.096 43.131 42.059 -0.041 0.000 1.218 90 L HN 0.349 nan 8.230 nan 0.000 0.424 91 V N 2.395 122.276 119.914 -0.054 0.000 2.715 91 V HA 1.130 5.250 4.120 -0.000 0.000 0.310 91 V C 0.163 176.255 176.094 -0.003 0.000 1.054 91 V CA 0.279 62.556 62.300 -0.038 0.000 0.928 91 V CB 1.077 32.872 31.823 -0.048 0.000 1.007 91 V HN 1.012 nan 8.190 nan 0.000 0.437 92 G N 2.504 111.310 108.800 0.010 0.000 2.302 92 G HA2 0.201 4.161 3.960 -0.000 0.000 0.276 92 G HA3 0.201 4.161 3.960 -0.000 0.000 0.276 92 G C -0.901 174.033 174.900 0.057 0.000 1.316 92 G CA -0.498 44.627 45.100 0.041 0.000 0.988 92 G HN 1.244 nan 8.290 nan 0.000 0.479 93 K N 1.175 121.632 120.400 0.095 0.000 2.489 93 K HA 0.370 4.690 4.320 -0.000 0.000 0.278 93 K C 0.655 177.309 176.600 0.091 0.000 1.000 93 K CA 1.478 57.823 56.287 0.097 0.000 1.012 93 K CB -0.075 32.504 32.500 0.133 0.000 0.903 93 K HN 0.643 nan 8.250 nan 0.000 0.485 94 D N 1.205 121.582 120.400 -0.039 0.000 3.059 94 D HA -0.213 4.426 4.640 -0.000 0.000 0.220 94 D C -0.380 175.741 176.300 -0.299 0.000 1.169 94 D CA 0.952 54.822 54.000 -0.218 0.000 0.902 94 D CB -1.631 38.916 40.800 -0.421 0.000 1.116 94 D HN 0.477 nan 8.370 nan 0.000 0.417 95 C N -0.093 119.116 119.300 -0.151 0.000 2.380 95 C HA 0.930 5.390 4.460 -0.000 0.000 0.393 95 C C 0.742 175.594 174.990 -0.229 0.000 1.284 95 C CA -0.452 58.470 59.018 -0.160 0.000 2.033 95 C CB 1.484 29.189 27.740 -0.058 0.000 2.165 95 C HN 0.517 nan 8.230 nan 0.000 0.540 96 R N -0.917 119.370 120.500 -0.355 0.000 3.429 96 R HA 0.317 4.657 4.340 -0.000 0.000 0.277 96 R C -1.269 174.643 176.300 -0.646 0.000 0.978 96 R CA -0.608 55.250 56.100 -0.402 0.000 0.891 96 R CB -0.570 29.512 30.300 -0.363 0.000 1.299 96 R HN 0.567 nan 8.270 nan 0.000 0.541 97 D N 0.127 120.266 120.400 -0.434 0.000 2.931 97 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 97 D C 1.001 177.137 176.300 -0.273 0.000 1.180 97 D CA 2.809 56.592 54.000 -0.362 0.000 0.784 97 D CB -1.035 39.517 40.800 -0.415 0.000 1.093 97 D HN 1.317 nan 8.370 nan 0.000 0.421 98 G N -1.163 107.495 108.800 -0.236 0.000 2.147 98 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.244 98 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.244 98 G C -0.095 174.806 174.900 0.000 0.000 1.005 98 G CA 0.449 45.491 45.100 -0.097 0.000 0.713 98 G HN 0.977 nan 8.290 nan 0.000 0.515 99 Y N -2.529 117.733 120.300 -0.063 0.000 2.571 99 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 99 Y C -0.649 175.214 175.900 -0.060 0.000 1.076 99 Y CA -3.677 54.382 58.100 -0.068 0.000 1.029 99 Y CB 0.646 39.057 38.460 -0.081 0.000 1.308 99 Y HN 0.427 nan 8.280 nan 0.000 0.461 100 Y N 2.192 122.555 120.300 0.105 0.000 2.310 100 Y HA 0.640 5.190 4.550 -0.000 0.000 0.326 100 Y C -0.495 175.441 175.900 0.060 0.000 1.151 100 Y CA -0.357 57.748 58.100 0.008 0.000 1.195 100 Y CB 1.178 39.542 38.460 -0.159 0.000 1.210 100 Y HN 0.910 nan 8.280 nan 0.000 0.483 101 E N 4.179 124.002 120.200 -0.629 0.000 2.451 101 E HA 0.637 4.987 4.350 -0.000 0.000 0.295 101 E C -1.929 174.412 176.600 -0.432 0.000 0.966 101 E CA -0.422 55.780 56.400 -0.331 0.000 0.808 101 E CB 1.239 30.928 29.700 -0.020 0.000 1.242 101 E HN 0.922 nan 8.360 nan 0.000 0.412 102 A N 3.262 125.950 122.820 -0.221 0.000 3.251 102 A HA 0.567 4.887 4.320 -0.000 0.000 0.303 102 A C -1.773 175.806 177.584 -0.007 0.000 1.144 102 A CA -0.747 51.221 52.037 -0.114 0.000 0.606 102 A CB 1.059 20.002 19.000 -0.094 0.000 1.494 102 A HN 0.511 nan 8.150 nan 0.000 0.653 103 D N 1.115 121.531 120.400 0.026 0.000 2.344 103 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 103 D C -0.510 175.821 176.300 0.052 0.000 1.064 103 D CA -0.245 53.775 54.000 0.033 0.000 0.829 103 D CB 1.430 42.247 40.800 0.028 0.000 1.129 103 D HN 0.246 nan 8.370 nan 0.000 0.506 104 L N 1.175 122.408 121.223 0.017 0.000 2.499 104 L HA -0.034 4.306 4.340 -0.000 0.000 0.281 104 L C 0.670 177.595 176.870 0.092 0.000 1.234 104 L CA -0.269 54.550 54.840 -0.036 0.000 0.839 104 L CB 0.213 42.224 42.059 -0.080 0.000 1.104 104 L HN 0.539 nan 8.230 nan 0.000 0.500 105 C N 6.459 125.879 119.300 0.201 0.000 2.566 105 C HA 0.241 4.701 4.460 -0.000 0.000 0.393 105 C C -0.487 174.606 174.990 0.172 0.000 1.309 105 C CA -1.255 57.866 59.018 0.171 0.000 1.801 105 C CB 0.011 27.849 27.740 0.164 0.000 2.493 105 C HN 0.737 nan 8.230 nan 0.000 0.575 106 P HA -0.095 nan 4.420 nan 0.000 0.219 106 P C 0.374 177.699 177.300 0.042 0.000 1.150 106 P CA 1.568 64.722 63.100 0.089 0.000 0.814 106 P CB -0.010 31.727 31.700 0.061 0.000 0.787 107 D N -1.288 119.126 120.400 0.024 0.000 2.587 107 D HA 0.158 4.798 4.640 -0.000 0.000 0.233 107 D C 0.505 176.788 176.300 -0.029 0.000 1.213 107 D CA -0.450 53.542 54.000 -0.013 0.000 0.827 107 D CB -0.032 40.758 40.800 -0.016 0.000 1.006 107 D HN 0.062 nan 8.370 nan 0.000 0.490 108 R N -1.081 119.406 120.500 -0.022 0.000 2.739 108 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 108 R C -0.729 175.488 176.300 -0.137 0.000 1.010 108 R CA -0.536 55.505 56.100 -0.099 0.000 0.897 108 R CB 1.731 31.947 30.300 -0.139 0.000 1.236 108 R HN -0.067 nan 8.270 nan 0.000 0.466 109 S N 1.740 117.299 115.700 -0.234 0.000 2.666 109 S HA 0.422 4.892 4.470 -0.000 0.000 0.239 109 S C -0.116 174.235 174.600 -0.414 0.000 1.031 109 S CA -0.334 57.737 58.200 -0.215 0.000 1.015 109 S CB 0.393 63.527 63.200 -0.110 0.000 0.981 109 S HN 0.420 nan 8.310 nan 0.000 0.547 110 I N 2.697 122.920 120.570 -0.578 0.000 2.389 110 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 110 I C -1.320 174.379 176.117 -0.697 0.000 0.999 110 I CA -0.720 60.278 61.300 -0.504 0.000 1.129 110 I CB 1.377 39.211 38.000 -0.277 0.000 1.288 110 I HN 0.253 nan 8.210 nan 0.000 0.444 111 H N 3.222 122.145 119.070 -0.245 0.000 2.823 111 H HA 0.391 4.947 4.556 -0.000 0.000 0.332 111 H C -0.405 174.470 175.328 -0.754 0.000 0.980 111 H CA -0.774 55.022 56.048 -0.420 0.000 1.286 111 H CB 1.451 31.006 29.762 -0.346 0.000 1.541 111 H HN 0.491 nan 8.280 nan 0.000 0.521 112 S N 2.082 117.397 115.700 -0.641 0.000 2.565 112 S HA 0.626 5.096 4.470 -0.000 0.000 0.290 112 S C -0.794 173.294 174.600 -0.854 0.000 1.150 112 S CA -0.868 56.916 58.200 -0.693 0.000 1.058 112 S CB 0.777 63.619 63.200 -0.597 0.000 1.032 112 S HN 0.361 nan 8.310 nan 0.000 0.510 113 F N 1.125 121.036 119.950 -0.065 0.000 2.366 113 F HA 0.464 4.991 4.527 -0.000 0.000 0.366 113 F C 1.029 176.823 175.800 -0.010 0.000 1.096 113 F CA -0.641 57.295 58.000 -0.107 0.000 1.060 113 F CB 1.565 40.417 39.000 -0.246 0.000 1.282 113 F HN 0.756 nan 8.300 nan 0.000 0.450 114 Q N 1.969 121.856 119.800 0.146 0.000 2.204 114 Q HA 0.230 4.570 4.340 -0.000 0.000 0.209 114 Q C -0.240 175.842 176.000 0.138 0.000 0.861 114 Q CA 0.308 56.226 55.803 0.192 0.000 0.971 114 Q CB 0.039 28.942 28.738 0.275 0.000 1.095 114 Q HN 0.763 nan 8.270 nan 0.000 0.486 115 N N 0.010 118.785 118.700 0.124 0.000 2.517 115 N HA 0.244 4.984 4.740 -0.000 0.000 0.285 115 N C -1.318 174.241 175.510 0.082 0.000 1.528 115 N CA -0.099 53.014 53.050 0.105 0.000 0.892 115 N CB 0.863 39.427 38.487 0.128 0.000 1.356 115 N HN 0.087 nan 8.380 nan 0.000 0.495 116 L N 0.976 122.229 121.223 0.050 0.000 2.275 116 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 116 L C 0.687 177.554 176.870 -0.005 0.000 1.046 116 L CA -0.604 54.237 54.840 0.000 0.000 0.805 116 L CB 1.461 43.482 42.059 -0.063 0.000 1.193 116 L HN 0.048 nan 8.230 nan 0.000 0.426 117 G N 3.181 111.967 108.800 -0.023 0.000 2.569 117 G HA2 0.767 4.727 3.960 -0.000 0.000 0.300 117 G HA3 0.767 4.727 3.960 -0.000 0.000 0.300 117 G C -1.303 173.535 174.900 -0.103 0.000 1.269 117 G CA -0.516 44.562 45.100 -0.036 0.000 0.959 117 G HN 0.311 nan 8.290 nan 0.000 0.478 118 I N -0.115 120.366 120.570 -0.150 0.000 2.433 118 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 118 I C -0.029 175.942 176.117 -0.242 0.000 1.001 118 I CA -0.435 60.680 61.300 -0.310 0.000 1.119 118 I CB 2.306 39.878 38.000 -0.713 0.000 1.289 118 I HN 0.381 nan 8.210 nan 0.000 0.438 119 Q N 5.841 125.488 119.800 -0.255 0.000 2.454 119 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 119 Q C -0.767 174.984 176.000 -0.415 0.000 1.034 119 Q CA -0.680 54.984 55.803 -0.232 0.000 0.736 119 Q CB 1.316 29.969 28.738 -0.143 0.000 1.210 119 Q HN 0.961 nan 8.270 nan 0.000 0.500 120 C N 1.010 119.913 119.300 -0.662 0.000 2.705 120 C HA 0.676 5.136 4.460 -0.000 0.000 0.382 120 C C 0.932 175.487 174.990 -0.725 0.000 1.322 120 C CA -0.845 57.342 59.018 -1.385 0.000 2.290 120 C CB -0.541 26.472 27.740 -1.211 0.000 2.650 120 C HN 0.569 nan 8.230 nan 0.000 0.695 121 V N -0.882 118.822 119.914 -0.349 0.000 2.975 121 V HA 0.630 4.750 4.120 -0.000 0.000 0.318 121 V C -0.318 175.746 176.094 -0.051 0.000 1.077 121 V CA -0.976 61.259 62.300 -0.108 0.000 1.000 121 V CB 0.928 32.762 31.823 0.019 0.000 1.066 121 V HN 0.950 nan 8.190 nan 0.000 0.452 122 K N 0.779 121.177 120.400 -0.004 0.000 2.185 122 K HA 0.324 4.644 4.320 -0.000 0.000 0.271 122 K C 0.473 177.112 176.600 0.065 0.000 1.013 122 K CA -0.593 55.739 56.287 0.074 0.000 0.943 122 K CB 0.990 33.552 32.500 0.103 0.000 0.998 122 K HN 0.684 nan 8.250 nan 0.000 0.468 123 K N 2.276 122.728 120.400 0.086 0.000 2.360 123 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 123 K C 1.811 178.436 176.600 0.042 0.000 1.046 123 K CA 1.440 57.765 56.287 0.063 0.000 0.940 123 K CB -0.046 32.498 32.500 0.073 0.000 0.748 123 K HN 0.527 nan 8.250 nan 0.000 0.465 124 R N -0.289 120.237 120.500 0.044 0.000 2.080 124 R HA -0.002 4.338 4.340 -0.000 0.000 0.222 124 R C 0.143 176.453 176.300 0.017 0.000 1.107 124 R CA 1.330 57.449 56.100 0.031 0.000 0.980 124 R CB 0.186 30.508 30.300 0.037 0.000 0.879 124 R HN 0.057 nan 8.270 nan 0.000 0.439 125 D N 1.635 122.043 120.400 0.014 0.000 2.889 125 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 125 D C 0.909 177.194 176.300 -0.024 0.000 1.270 125 D CA -0.044 53.954 54.000 -0.003 0.000 0.838 125 D CB 0.918 41.717 40.800 -0.002 0.000 1.040 125 D HN 0.193 nan 8.370 nan 0.000 0.480 126 L N 0.782 121.988 121.223 -0.028 0.000 2.049 126 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 126 L C 1.948 178.764 176.870 -0.090 0.000 1.074 126 L CA 1.557 56.356 54.840 -0.069 0.000 0.749 126 L CB -0.206 41.824 42.059 -0.049 0.000 0.907 126 L HN 0.022 nan 8.230 nan 0.000 0.439 127 E N -0.289 119.881 120.200 -0.049 0.000 2.118 127 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 127 E C 1.912 178.486 176.600 -0.044 0.000 0.992 127 E CA 1.171 57.547 56.400 -0.039 0.000 0.804 127 E CB -0.245 29.447 29.700 -0.013 0.000 0.741 127 E HN 0.611 nan 8.360 nan 0.000 0.458 128 Q N 0.248 120.025 119.800 -0.038 0.000 2.297 128 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 128 Q C 1.871 177.842 176.000 -0.048 0.000 0.962 128 Q CA 1.006 56.788 55.803 -0.034 0.000 0.879 128 Q CB 0.081 28.805 28.738 -0.024 0.000 0.947 128 Q HN 0.205 nan 8.270 nan 0.000 0.462 129 A N 0.732 123.509 122.820 -0.071 0.000 1.935 129 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 129 A C 1.922 179.443 177.584 -0.107 0.000 1.178 129 A CA 0.553 52.538 52.037 -0.087 0.000 0.640 129 A CB -0.336 18.600 19.000 -0.107 0.000 0.825 129 A HN 0.422 nan 8.150 nan 0.000 0.447 130 I N 1.095 121.582 120.570 -0.139 0.000 2.286 130 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 130 I C 2.731 178.814 176.117 -0.056 0.000 1.115 130 I CA 1.710 62.929 61.300 -0.134 0.000 1.392 130 I CB -0.536 37.382 38.000 -0.136 0.000 1.065 130 I HN 0.506 nan 8.210 nan 0.000 0.418 131 S N 0.212 115.888 115.700 -0.041 0.000 2.447 131 S HA -0.252 4.217 4.470 -0.000 0.000 0.233 131 S C 1.914 176.505 174.600 -0.014 0.000 1.006 131 S CA 0.928 59.117 58.200 -0.018 0.000 0.957 131 S CB -0.404 62.787 63.200 -0.015 0.000 0.773 131 S HN 0.556 nan 8.310 nan 0.000 0.507 132 Q N 0.384 120.170 119.800 -0.024 0.000 2.389 132 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 132 Q C 1.846 177.848 176.000 0.004 0.000 0.944 132 Q CA 0.177 55.971 55.803 -0.015 0.000 0.908 132 Q CB 0.069 28.791 28.738 -0.027 0.000 1.002 132 Q HN 0.371 nan 8.270 nan 0.000 0.493 133 R N 0.303 120.803 120.500 -0.000 0.000 2.093 133 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 133 R C 2.107 178.424 176.300 0.029 0.000 1.101 133 R CA 0.622 56.736 56.100 0.022 0.000 0.979 133 R CB -0.435 29.869 30.300 0.008 0.000 0.877 133 R HN 0.299 nan 8.270 nan 0.000 0.441 134 I N 1.923 122.505 120.570 0.020 0.000 2.133 134 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 134 I C 2.464 178.595 176.117 0.023 0.000 1.074 134 I CA 1.517 62.831 61.300 0.024 0.000 1.342 134 I CB -1.503 36.509 38.000 0.021 0.000 1.053 134 I HN 0.166 nan 8.210 nan 0.000 0.404 135 Q N -0.054 119.757 119.800 0.018 0.000 2.291 135 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 135 Q C 1.802 177.818 176.000 0.026 0.000 0.976 135 Q CA 2.058 57.871 55.803 0.017 0.000 0.875 135 Q CB -0.842 27.901 28.738 0.008 0.000 0.927 135 Q HN 0.334 nan 8.270 nan 0.000 0.450 136 T N -0.275 114.303 114.554 0.041 0.000 3.105 136 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 136 T C -0.683 174.063 174.700 0.077 0.000 1.047 136 T CA -0.005 62.140 62.100 0.074 0.000 0.944 136 T CB -0.801 68.138 68.868 0.117 0.000 1.016 136 T HN 0.656 nan 8.240 nan 0.000 0.544 137 N N 2.411 121.135 118.700 0.041 0.000 2.573 137 N HA -0.180 4.560 4.740 -0.000 0.000 0.280 137 N C -1.085 174.414 175.510 -0.018 0.000 1.187 137 N CA 0.139 53.198 53.050 0.015 0.000 0.717 137 N CB -0.703 37.789 38.487 0.008 0.000 0.899 137 N HN 0.245 nan 8.380 nan 0.000 0.546 138 N N 1.671 120.366 118.700 -0.008 0.000 2.762 138 N HA 0.331 5.071 4.740 -0.000 0.000 0.252 138 N C -1.773 173.717 175.510 -0.033 0.000 1.269 138 N CA -0.639 52.386 53.050 -0.042 0.000 0.799 138 N CB 0.547 39.060 38.487 0.043 0.000 1.173 138 N HN 0.445 nan 8.380 nan 0.000 0.516 139 N N 2.914 121.565 118.700 -0.082 0.000 2.824 139 N HA 0.261 5.001 4.740 -0.000 0.000 0.224 139 N C -2.142 173.208 175.510 -0.267 0.000 1.418 139 N CA -1.245 51.759 53.050 -0.076 0.000 0.743 139 N CB 1.464 39.947 38.487 -0.006 0.000 1.395 139 N HN 0.217 nan 8.380 nan 0.000 0.548 140 P HA -0.071 nan 4.420 nan 0.000 0.216 140 P C 0.421 177.214 177.300 -0.845 0.000 1.150 140 P CA 1.121 63.870 63.100 -0.585 0.000 0.837 140 P CB 0.046 31.413 31.700 -0.557 0.000 0.786 141 F N -1.537 118.234 119.950 -0.297 0.000 2.668 141 F HA 0.216 4.743 4.527 -0.000 0.000 0.297 141 F C 0.607 176.361 175.800 -0.078 0.000 1.124 141 F CA -0.531 57.383 58.000 -0.143 0.000 1.353 141 F CB -1.556 37.456 39.000 0.019 0.000 0.992 141 F HN -0.029 nan 8.300 nan 0.000 0.524 142 H N -1.732 117.408 119.070 0.116 0.000 2.518 142 H HA -0.175 4.381 4.556 -0.000 0.000 0.320 142 H C 0.245 175.627 175.328 0.090 0.000 1.041 142 H CA -0.004 56.090 56.048 0.076 0.000 1.129 142 H CB -2.086 27.701 29.762 0.042 0.000 1.453 142 H HN 0.015 nan 8.280 nan 0.000 0.399 143 V N 0.885 120.898 119.914 0.165 0.000 2.584 143 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 143 V C -1.345 174.809 176.094 0.100 0.000 1.035 143 V CA -0.829 61.544 62.300 0.121 0.000 1.172 143 V CB 0.277 32.158 31.823 0.096 0.000 0.896 143 V HN 0.213 nan 8.190 nan 0.000 0.486 144 P HA 0.048 nan 4.420 nan 0.000 0.267 144 P C 0.927 178.257 177.300 0.050 0.000 1.201 144 P CA -0.082 63.053 63.100 0.059 0.000 0.775 144 P CB 0.531 32.256 31.700 0.042 0.000 0.854 145 I N 1.645 122.242 120.570 0.044 0.000 2.454 145 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 145 I C 1.784 177.920 176.117 0.032 0.000 1.156 145 I CA 1.789 63.113 61.300 0.040 0.000 1.433 145 I CB -0.308 37.712 38.000 0.032 0.000 1.082 145 I HN 0.439 nan 8.210 nan 0.000 0.432 146 E N -0.418 119.797 120.200 0.025 0.000 2.086 146 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 146 E C 1.524 178.129 176.600 0.009 0.000 0.975 146 E CA 0.762 57.171 56.400 0.015 0.000 0.813 146 E CB -0.109 29.597 29.700 0.011 0.000 0.768 146 E HN 0.331 nan 8.360 nan 0.000 0.457 147 E N 0.789 120.995 120.200 0.010 0.000 2.494 147 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 147 E C 1.245 177.839 176.600 -0.010 0.000 1.074 147 E CA 0.241 56.638 56.400 -0.005 0.000 0.867 147 E CB 0.152 29.850 29.700 -0.003 0.000 0.924 147 E HN 0.224 nan 8.360 nan 0.000 0.502 148 Q N -0.189 119.619 119.800 0.013 0.000 2.398 148 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 148 Q C 0.085 176.097 176.000 0.020 0.000 0.932 148 Q CA 0.125 55.948 55.803 0.034 0.000 0.916 148 Q CB 0.394 29.177 28.738 0.076 0.000 1.024 148 Q HN 0.126 nan 8.270 nan 0.000 0.504 149 R N 0.221 120.723 120.500 0.004 0.000 2.491 149 R HA 0.405 4.745 4.340 -0.000 0.000 0.283 149 R C 0.126 176.395 176.300 -0.052 0.000 1.072 149 R CA 0.550 56.650 56.100 0.001 0.000 1.048 149 R CB 0.738 31.041 30.300 0.003 0.000 0.983 149 R HN 0.149 nan 8.270 nan 0.000 0.450 150 G N 1.720 110.494 108.800 -0.042 0.000 2.339 150 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.381 150 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.381 150 G C -1.720 173.120 174.900 -0.099 0.000 1.400 150 G CA -1.118 43.930 45.100 -0.087 0.000 1.002 150 G HN 0.476 nan 8.290 nan 0.000 0.633 151 D N -0.105 120.250 120.400 -0.075 0.000 2.382 151 D HA 0.478 5.118 4.640 -0.000 0.000 0.245 151 D C -0.347 175.893 176.300 -0.100 0.000 1.120 151 D CA 0.763 54.755 54.000 -0.013 0.000 0.890 151 D CB 0.530 41.333 40.800 0.005 0.000 1.201 151 D HN 0.296 nan 8.370 nan 0.000 0.433 152 Y N 0.484 120.771 120.300 -0.022 0.000 2.341 152 Y HA 0.152 4.702 4.550 -0.000 0.000 0.337 152 Y C 0.476 176.387 175.900 0.019 0.000 1.014 152 Y CA -0.968 57.116 58.100 -0.027 0.000 1.111 152 Y CB 1.175 39.552 38.460 -0.138 0.000 1.194 152 Y HN 0.176 nan 8.280 nan 0.000 0.462 153 D N 3.880 124.406 120.400 0.209 0.000 2.359 153 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 153 D C 0.397 176.863 176.300 0.276 0.000 1.264 153 D CA 0.346 54.464 54.000 0.197 0.000 0.911 153 D CB 0.512 41.415 40.800 0.172 0.000 1.056 153 D HN 0.635 nan 8.370 nan 0.000 0.499 154 L N 2.955 124.295 121.223 0.195 0.000 2.610 154 L HA 0.058 4.398 4.340 -0.000 0.000 0.232 154 L C 1.080 178.117 176.870 0.278 0.000 1.149 154 L CA 0.371 55.317 54.840 0.178 0.000 0.872 154 L CB -0.288 41.858 42.059 0.145 0.000 0.992 154 L HN 0.396 nan 8.230 nan 0.000 0.447 155 N N -0.141 118.680 118.700 0.201 0.000 2.230 155 N HA 0.296 5.035 4.740 -0.000 0.000 0.202 155 N C 0.047 175.676 175.510 0.199 0.000 1.119 155 N CA -0.165 52.949 53.050 0.106 0.000 0.851 155 N CB 0.767 39.299 38.487 0.074 0.000 0.990 155 N HN 0.173 nan 8.380 nan 0.000 0.497 156 A N 0.722 123.691 122.820 0.247 0.000 2.517 156 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 156 A C -0.654 176.879 177.584 -0.084 0.000 1.050 156 A CA -0.625 51.494 52.037 0.137 0.000 0.694 156 A CB 1.011 20.146 19.000 0.226 0.000 1.277 156 A HN -0.044 nan 8.150 nan 0.000 0.400 157 V N -0.940 118.854 119.914 -0.199 0.000 3.103 157 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 157 V C -0.694 175.267 176.094 -0.221 0.000 1.322 157 V CA -1.266 60.810 62.300 -0.372 0.000 1.063 157 V CB 1.900 33.394 31.823 -0.548 0.000 1.090 157 V HN 0.942 nan 8.190 nan 0.000 0.462 158 R N 0.633 121.023 120.500 -0.184 0.000 2.515 158 R HA 0.620 4.960 4.340 -0.000 0.000 0.291 158 R C -1.304 174.903 176.300 -0.154 0.000 1.046 158 R CA -0.672 55.345 56.100 -0.138 0.000 0.914 158 R CB 1.945 32.172 30.300 -0.123 0.000 1.191 158 R HN 0.727 nan 8.270 nan 0.000 0.435 159 L N 1.967 123.080 121.223 -0.184 0.000 2.453 159 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 159 L C 0.279 176.973 176.870 -0.295 0.000 1.182 159 L CA -0.141 54.501 54.840 -0.329 0.000 0.858 159 L CB 0.806 42.585 42.059 -0.466 0.000 1.120 159 L HN 0.657 nan 8.230 nan 0.000 0.474 160 C N 5.193 124.283 119.300 -0.350 0.000 2.647 160 C HA 0.425 4.885 4.460 -0.000 0.000 0.273 160 C C 0.076 174.918 174.990 -0.247 0.000 1.088 160 C CA -0.998 57.913 59.018 -0.179 0.000 1.529 160 C CB -1.341 26.355 27.740 -0.073 0.000 1.810 160 C HN 0.525 nan 8.230 nan 0.000 0.422 161 F N 3.410 123.290 119.950 -0.116 0.000 2.578 161 F HA 0.309 4.836 4.527 -0.000 0.000 0.376 161 F C 0.992 176.713 175.800 -0.131 0.000 1.085 161 F CA 0.623 58.547 58.000 -0.128 0.000 1.260 161 F CB 0.527 39.483 39.000 -0.073 0.000 1.095 161 F HN 0.459 nan 8.300 nan 0.000 0.573 162 Q N 2.804 122.602 119.800 -0.004 0.000 2.558 162 Q HA 0.427 4.767 4.340 -0.000 0.000 0.252 162 Q C -1.080 174.894 176.000 -0.044 0.000 1.015 162 Q CA -0.538 55.221 55.803 -0.074 0.000 0.720 162 Q CB 1.961 30.598 28.738 -0.169 0.000 1.215 162 Q HN 0.433 nan 8.270 nan 0.000 0.500 163 V N 1.469 121.373 119.914 -0.015 0.000 2.686 163 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 163 V C 0.279 176.327 176.094 -0.076 0.000 1.057 163 V CA -0.163 62.118 62.300 -0.031 0.000 1.012 163 V CB 1.745 33.558 31.823 -0.017 0.000 1.006 163 V HN 0.639 nan 8.190 nan 0.000 0.477 164 T N 3.657 118.153 114.554 -0.096 0.000 2.963 164 T HA 0.471 4.821 4.350 -0.000 0.000 0.328 164 T C -0.164 174.428 174.700 -0.180 0.000 1.048 164 T CA -0.331 61.696 62.100 -0.121 0.000 1.033 164 T CB 1.067 69.880 68.868 -0.091 0.000 1.010 164 T HN 0.659 nan 8.240 nan 0.000 0.469 165 V N 1.749 121.478 119.914 -0.309 0.000 3.602 165 V HA 0.739 4.859 4.120 -0.000 0.000 0.285 165 V C -0.230 175.616 176.094 -0.413 0.000 1.187 165 V CA -1.191 60.740 62.300 -0.615 0.000 0.940 165 V CB 0.958 31.969 31.823 -1.354 0.000 1.250 165 V HN 0.643 nan 8.190 nan 0.000 0.455 166 R N 0.548 120.781 120.500 -0.444 0.000 2.686 166 R HA 0.466 4.806 4.340 -0.000 0.000 0.286 166 R C -1.391 174.939 176.300 0.050 0.000 0.969 166 R CA -0.638 55.425 56.100 -0.061 0.000 0.898 166 R CB 1.564 31.922 30.300 0.097 0.000 1.183 166 R HN 0.974 nan 8.270 nan 0.000 0.456 167 D N 2.747 123.170 120.400 0.038 0.000 2.362 167 D HA -0.010 4.630 4.640 -0.000 0.000 0.238 167 D C -1.281 175.088 176.300 0.115 0.000 1.212 167 D CA -1.171 52.871 54.000 0.070 0.000 0.902 167 D CB 0.249 41.071 40.800 0.037 0.000 1.180 167 D HN 0.207 nan 8.370 nan 0.000 0.445 168 P HA -0.290 nan 4.420 nan 0.000 0.218 168 P C 1.067 178.403 177.300 0.061 0.000 1.146 168 P CA 1.835 64.984 63.100 0.081 0.000 0.820 168 P CB -0.027 31.707 31.700 0.056 0.000 0.778 169 A N -0.074 122.777 122.820 0.053 0.000 1.851 169 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 169 A C 2.229 179.836 177.584 0.039 0.000 1.195 169 A CA 2.893 54.953 52.037 0.038 0.000 0.622 169 A CB -1.383 17.635 19.000 0.030 0.000 0.831 169 A HN 0.363 nan 8.150 nan 0.000 0.444 170 G N -2.760 106.069 108.800 0.049 0.000 3.211 170 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.202 170 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.202 170 G C 0.361 175.284 174.900 0.038 0.000 1.035 170 G CA 0.258 45.386 45.100 0.048 0.000 0.846 170 G HN 0.604 nan 8.290 nan 0.000 0.464 171 R N 2.368 122.883 120.500 0.025 0.000 2.389 171 R HA 0.566 4.906 4.340 -0.000 0.000 0.295 171 R C -2.349 173.952 176.300 0.001 0.000 1.075 171 R CA -1.804 54.303 56.100 0.011 0.000 1.005 171 R CB 0.157 30.461 30.300 0.006 0.000 0.987 171 R HN 0.109 nan 8.270 nan 0.000 0.452 172 P HA -0.150 nan 4.420 nan 0.000 0.263 172 P C -1.269 176.004 177.300 -0.044 0.000 1.162 172 P CA 0.391 63.472 63.100 -0.032 0.000 0.758 172 P CB 0.353 32.035 31.700 -0.031 0.000 0.773 173 L N 5.062 126.238 121.223 -0.078 0.000 2.372 173 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 173 L C -1.257 175.556 176.870 -0.096 0.000 0.989 173 L CA -0.878 53.915 54.840 -0.077 0.000 0.841 173 L CB 1.323 43.334 42.059 -0.081 0.000 1.225 173 L HN 0.108 nan 8.230 nan 0.000 0.414 174 L N 5.766 126.949 121.223 -0.067 0.000 2.313 174 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 174 L C -0.550 176.288 176.870 -0.054 0.000 1.092 174 L CA 0.293 55.092 54.840 -0.067 0.000 0.831 174 L CB 0.412 42.439 42.059 -0.053 0.000 1.159 174 L HN 0.635 nan 8.230 nan 0.000 0.442 175 L N 2.884 124.072 121.223 -0.059 0.000 2.490 175 L HA 0.321 4.661 4.340 -0.000 0.000 0.245 175 L C 0.848 177.705 176.870 -0.021 0.000 1.185 175 L CA -0.597 54.227 54.840 -0.027 0.000 0.813 175 L CB 0.454 42.501 42.059 -0.019 0.000 1.233 175 L HN 0.582 nan 8.230 nan 0.000 0.489 176 T N 1.703 116.262 114.554 0.009 0.000 2.884 176 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 176 T C -2.276 172.413 174.700 -0.019 0.000 0.998 176 T CA -1.295 60.807 62.100 0.004 0.000 1.124 176 T CB 0.684 69.581 68.868 0.049 0.000 0.931 176 T HN 0.343 nan 8.240 nan 0.000 0.531 177 P HA 0.196 nan 4.420 nan 0.000 0.271 177 P C -0.852 176.484 177.300 0.061 0.000 1.233 177 P CA -0.285 62.707 63.100 -0.180 0.000 0.764 177 P CB 0.766 32.031 31.700 -0.726 0.000 0.825 178 V N 5.859 125.848 119.914 0.125 0.000 2.417 178 V HA 0.258 4.377 4.120 -0.000 0.000 0.291 178 V C -0.211 176.021 176.094 0.229 0.000 1.024 178 V CA -0.825 61.579 62.300 0.173 0.000 0.861 178 V CB 1.318 33.206 31.823 0.109 0.000 0.985 178 V HN 0.313 nan 8.190 nan 0.000 0.436 179 L N 5.641 126.961 121.223 0.163 0.000 2.399 179 L HA 0.652 4.991 4.340 -0.000 0.000 0.265 179 L C 0.528 177.441 176.870 0.072 0.000 1.089 179 L CA 0.641 55.534 54.840 0.089 0.000 0.802 179 L CB 1.998 44.013 42.059 -0.074 0.000 1.180 179 L HN 0.868 nan 8.230 nan 0.000 0.454 180 S N -0.822 114.903 115.700 0.042 0.000 2.621 180 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 180 S C -0.517 174.038 174.600 -0.075 0.000 1.093 180 S CA -0.805 57.360 58.200 -0.058 0.000 1.017 180 S CB 1.098 64.286 63.200 -0.020 0.000 1.077 180 S HN 0.640 nan 8.310 nan 0.000 0.517 181 H N -0.248 118.837 119.070 0.026 0.000 2.913 181 H HA 0.421 4.977 4.556 -0.000 0.000 0.365 181 H C -2.590 172.694 175.328 -0.074 0.000 1.155 181 H CA -1.490 54.557 56.048 -0.001 0.000 1.417 181 H CB -1.060 28.719 29.762 0.029 0.000 1.386 181 H HN 0.443 nan 8.280 nan 0.000 0.614 182 P HA 0.053 nan 4.420 nan 0.000 0.272 182 P C -0.407 176.616 177.300 -0.462 0.000 1.230 182 P CA -0.095 62.855 63.100 -0.250 0.000 0.788 182 P CB 0.953 32.432 31.700 -0.367 0.000 0.949 183 I N 1.737 122.029 120.570 -0.462 0.000 2.493 183 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 183 I C 0.200 176.050 176.117 -0.446 0.000 0.998 183 I CA -0.756 60.361 61.300 -0.306 0.000 1.137 183 I CB 0.410 38.393 38.000 -0.028 0.000 1.310 183 I HN 0.210 nan 8.210 nan 0.000 0.445 184 F N 2.173 122.216 119.950 0.156 0.000 2.508 184 F HA 0.311 4.838 4.527 -0.000 0.000 0.325 184 F C 0.496 176.237 175.800 -0.099 0.000 1.090 184 F CA -1.082 56.947 58.000 0.049 0.000 0.945 184 F CB 1.027 40.027 39.000 0.001 0.000 1.156 184 F HN 0.349 nan 8.300 nan 0.000 0.463 185 D N 1.519 121.783 120.400 -0.226 0.000 2.371 185 D HA -0.024 4.616 4.640 -0.000 0.000 0.256 185 D C 0.501 176.703 176.300 -0.163 0.000 1.193 185 D CA 0.240 53.889 54.000 -0.586 0.000 0.881 185 D CB 0.446 40.713 40.800 -0.887 0.000 1.143 185 D HN 0.400 nan 8.370 nan 0.000 0.473 186 N N 3.063 121.713 118.700 -0.083 0.000 2.581 186 N HA -0.029 4.711 4.740 -0.000 0.000 0.230 186 N C 0.980 176.470 175.510 -0.034 0.000 1.310 186 N CA 0.188 53.229 53.050 -0.016 0.000 0.886 186 N CB -0.144 38.356 38.487 0.022 0.000 1.205 186 N HN 0.433 nan 8.380 nan 0.000 0.488 187 R N -0.377 120.083 120.500 -0.065 0.000 2.064 187 R HA 0.355 4.695 4.340 -0.000 0.000 0.210 187 R C 0.177 176.461 176.300 -0.027 0.000 1.221 187 R CA 0.277 56.355 56.100 -0.037 0.000 1.055 187 R CB -0.067 30.214 30.300 -0.033 0.000 0.946 187 R HN 0.128 nan 8.270 nan 0.000 0.459 188 A N 2.156 124.956 122.820 -0.032 0.000 2.410 188 A HA 0.266 4.586 4.320 -0.000 0.000 0.292 188 A C -2.018 175.541 177.584 -0.042 0.000 1.232 188 A CA -1.310 50.711 52.037 -0.028 0.000 0.893 188 A CB 0.374 19.361 19.000 -0.022 0.000 1.131 188 A HN 0.286 nan 8.150 nan 0.000 0.530 189 P HA -0.216 nan 4.420 nan 0.000 0.223 189 P C 0.696 177.965 177.300 -0.051 0.000 1.140 189 P CA 1.643 64.720 63.100 -0.039 0.000 0.783 189 P CB -0.113 31.569 31.700 -0.029 0.000 0.759 190 N N -1.938 116.726 118.700 -0.060 0.000 2.571 190 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 190 N C 0.904 176.348 175.510 -0.110 0.000 1.154 190 N CA 1.509 54.515 53.050 -0.074 0.000 0.907 190 N CB -1.142 37.303 38.487 -0.070 0.000 0.977 190 N HN 0.220 nan 8.380 nan 0.000 0.449 191 T N -5.501 108.981 114.554 -0.120 0.000 3.029 191 T HA 0.485 4.835 4.350 -0.000 0.000 0.256 191 T C 0.879 175.511 174.700 -0.113 0.000 0.914 191 T CA 0.013 62.011 62.100 -0.170 0.000 0.880 191 T CB -0.505 68.195 68.868 -0.280 0.000 1.246 191 T HN 0.251 nan 8.240 nan 0.000 0.523 192 A N 1.733 124.511 122.820 -0.071 0.000 2.630 192 A HA 0.214 4.534 4.320 -0.000 0.000 0.248 192 A C 0.353 177.917 177.584 -0.033 0.000 1.149 192 A CA 0.124 52.138 52.037 -0.039 0.000 0.859 192 A CB -0.265 18.718 19.000 -0.028 0.000 1.073 192 A HN 0.656 nan 8.150 nan 0.000 0.525 193 E N -0.831 119.360 120.200 -0.014 0.000 2.283 193 E HA 0.415 4.765 4.350 -0.000 0.000 0.278 193 E C -1.258 175.334 176.600 -0.013 0.000 1.027 193 E CA -0.660 55.734 56.400 -0.010 0.000 0.843 193 E CB 0.442 30.145 29.700 0.005 0.000 1.062 193 E HN 0.406 nan 8.360 nan 0.000 0.401 194 L N 4.900 126.113 121.223 -0.016 0.000 2.313 194 L HA 0.290 4.630 4.340 -0.000 0.000 0.282 194 L C -0.020 176.844 176.870 -0.011 0.000 1.092 194 L CA 0.637 55.467 54.840 -0.017 0.000 0.831 194 L CB 0.622 42.666 42.059 -0.025 0.000 1.159 194 L HN 0.431 nan 8.230 nan 0.000 0.442 195 K N 4.489 124.883 120.400 -0.009 0.000 2.482 195 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 195 K C -1.301 175.297 176.600 -0.003 0.000 0.936 195 K CA -0.565 55.719 56.287 -0.004 0.000 0.791 195 K CB 1.510 34.011 32.500 0.002 0.000 1.213 195 K HN 0.450 nan 8.250 nan 0.000 0.428 196 I N 4.542 125.111 120.570 -0.002 0.000 2.331 196 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 196 I C 0.753 176.879 176.117 0.014 0.000 0.998 196 I CA -0.695 60.608 61.300 0.004 0.000 1.267 196 I CB 1.235 39.235 38.000 0.000 0.000 1.386 196 I HN 0.799 nan 8.210 nan 0.000 0.476 197 C N 4.953 124.267 119.300 0.023 0.000 2.587 197 C HA 0.257 4.717 4.460 -0.000 0.000 0.287 197 C C 1.193 176.201 174.990 0.032 0.000 1.374 197 C CA -0.024 59.009 59.018 0.025 0.000 1.770 197 C CB -0.197 27.559 27.740 0.026 0.000 2.137 197 C HN 0.637 nan 8.230 nan 0.000 0.550 198 R N -0.234 120.293 120.500 0.044 0.000 2.837 198 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 198 R C -1.874 174.468 176.300 0.071 0.000 0.993 198 R CA -0.275 55.855 56.100 0.049 0.000 0.931 198 R CB 2.129 32.457 30.300 0.046 0.000 1.206 198 R HN 0.054 nan 8.270 nan 0.000 0.474 199 V N 2.999 122.953 119.914 0.067 0.000 2.610 199 V HA 0.069 4.189 4.120 -0.000 0.000 0.298 199 V C 0.212 176.341 176.094 0.059 0.000 1.067 199 V CA -0.904 61.450 62.300 0.090 0.000 0.894 199 V CB 1.803 33.689 31.823 0.106 0.000 1.015 199 V HN 0.848 nan 8.190 nan 0.000 0.432 200 N N 4.932 123.665 118.700 0.054 0.000 2.523 200 N HA 0.033 4.773 4.740 -0.000 0.000 0.208 200 N C 0.152 175.655 175.510 -0.012 0.000 1.313 200 N CA 0.072 53.117 53.050 -0.009 0.000 0.853 200 N CB 0.134 38.572 38.487 -0.082 0.000 1.090 200 N HN 0.760 nan 8.380 nan 0.000 0.463 201 R N -0.139 120.376 120.500 0.024 0.000 4.498 201 R HA -0.017 4.322 4.340 -0.000 0.000 0.244 201 R C -1.673 174.671 176.300 0.072 0.000 0.975 201 R CA -0.326 55.784 56.100 0.017 0.000 1.233 201 R CB -0.248 30.065 30.300 0.022 0.000 1.221 201 R HN 0.432 nan 8.270 nan 0.000 0.619 202 N N 1.290 119.954 118.700 -0.061 0.000 2.377 202 N HA 0.141 4.881 4.740 -0.000 0.000 0.259 202 N C -1.152 173.877 175.510 -0.801 0.000 1.332 202 N CA -0.536 52.422 53.050 -0.152 0.000 0.877 202 N CB 1.611 40.054 38.487 -0.073 0.000 1.299 202 N HN 0.256 nan 8.380 nan 0.000 0.501 203 S N -0.435 114.807 115.700 -0.764 0.000 2.543 203 S HA 0.807 5.277 4.470 -0.000 0.000 0.271 203 S C -0.813 173.516 174.600 -0.451 0.000 1.148 203 S CA -0.247 57.469 58.200 -0.807 0.000 0.914 203 S CB 1.652 64.615 63.200 -0.395 0.000 1.096 203 S HN 0.462 nan 8.310 nan 0.000 0.471 204 G N 1.228 109.821 108.800 -0.344 0.000 2.506 204 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 204 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 204 G C -0.766 174.201 174.900 0.111 0.000 1.425 204 G CA -0.168 44.937 45.100 0.008 0.000 0.788 204 G HN 1.048 nan 8.290 nan 0.000 0.490 205 S N -1.426 114.373 115.700 0.165 0.000 2.566 205 S HA 0.116 4.586 4.470 -0.000 0.000 0.280 205 S C 1.983 176.827 174.600 0.406 0.000 1.343 205 S CA 0.234 58.559 58.200 0.208 0.000 1.036 205 S CB -0.099 63.188 63.200 0.146 0.000 0.866 205 S HN 1.422 nan 8.310 nan 0.000 0.526 206 C N 4.189 123.679 119.300 0.316 0.000 2.450 206 C HA 0.115 4.575 4.460 -0.000 0.000 0.279 206 C C 2.305 177.377 174.990 0.136 0.000 1.335 206 C CA 0.004 59.165 59.018 0.238 0.000 1.749 206 C CB -1.858 25.942 27.740 0.100 0.000 1.963 206 C HN 0.839 nan 8.230 nan 0.000 0.501 207 L N 1.769 123.075 121.223 0.138 0.000 2.549 207 L HA 0.206 4.546 4.340 -0.000 0.000 0.229 207 L C 1.842 178.794 176.870 0.138 0.000 1.158 207 L CA 0.861 55.760 54.840 0.099 0.000 0.842 207 L CB -1.459 40.646 42.059 0.076 0.000 0.952 207 L HN 0.757 nan 8.230 nan 0.000 0.452 208 G N -0.107 108.837 108.800 0.239 0.000 2.601 208 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.252 208 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.252 208 G C 0.688 175.682 174.900 0.157 0.000 1.294 208 G CA -0.248 45.002 45.100 0.250 0.000 0.912 208 G HN 0.744 nan 8.290 nan 0.000 0.574 209 G N -1.439 107.434 108.800 0.120 0.000 2.143 209 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 209 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 209 G C 0.067 175.013 174.900 0.077 0.000 0.991 209 G CA 1.170 46.324 45.100 0.088 0.000 0.689 209 G HN 1.159 nan 8.290 nan 0.000 0.522 210 D N 0.372 120.823 120.400 0.085 0.000 2.255 210 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 210 D C 0.493 176.787 176.300 -0.009 0.000 1.078 210 D CA -0.174 53.863 54.000 0.061 0.000 0.896 210 D CB 1.380 42.248 40.800 0.113 0.000 1.194 210 D HN 0.491 nan 8.370 nan 0.000 0.429 211 E N 1.981 122.176 120.200 -0.008 0.000 2.259 211 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 211 E C -0.873 175.686 176.600 -0.069 0.000 1.037 211 E CA -0.410 55.970 56.400 -0.033 0.000 0.854 211 E CB 0.447 30.186 29.700 0.065 0.000 1.051 211 E HN 0.205 nan 8.360 nan 0.000 0.409 212 I N 4.933 125.350 120.570 -0.254 0.000 2.533 212 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 212 I C -0.882 175.205 176.117 -0.050 0.000 1.056 212 I CA -0.743 60.408 61.300 -0.248 0.000 1.057 212 I CB 0.921 38.514 38.000 -0.679 0.000 1.240 212 I HN 0.503 nan 8.210 nan 0.000 0.423 213 F N 5.891 125.749 119.950 -0.152 0.000 2.422 213 F HA 0.661 5.188 4.527 -0.000 0.000 0.333 213 F C 0.120 175.925 175.800 0.010 0.000 1.095 213 F CA -1.038 56.930 58.000 -0.053 0.000 1.038 213 F CB 1.601 40.582 39.000 -0.032 0.000 1.156 213 F HN 0.270 nan 8.300 nan 0.000 0.483 214 L N 5.243 126.582 121.223 0.193 0.000 2.541 214 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 214 L C -1.920 175.013 176.870 0.106 0.000 0.966 214 L CA -0.485 54.453 54.840 0.163 0.000 0.871 214 L CB 1.139 43.332 42.059 0.222 0.000 1.232 214 L HN 0.462 nan 8.230 nan 0.000 0.408 215 L N 5.117 126.398 121.223 0.097 0.000 2.292 215 L HA 0.669 5.009 4.340 -0.000 0.000 0.284 215 L C 0.063 176.961 176.870 0.046 0.000 1.065 215 L CA -0.582 54.302 54.840 0.074 0.000 0.806 215 L CB 1.135 43.242 42.059 0.079 0.000 1.175 215 L HN 0.807 nan 8.230 nan 0.000 0.431 216 C N -0.741 118.577 119.300 0.030 0.000 3.336 216 C HA 0.612 5.072 4.460 -0.000 0.000 0.352 216 C C -0.516 174.479 174.990 0.007 0.000 1.567 216 C CA -1.041 57.985 59.018 0.014 0.000 1.328 216 C CB 1.522 29.262 27.740 0.001 0.000 1.922 216 C HN 0.669 nan 8.230 nan 0.000 0.439 217 D N 0.812 121.212 120.400 0.001 0.000 2.313 217 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 217 D C -0.287 176.008 176.300 -0.009 0.000 1.094 217 D CA 0.021 54.019 54.000 -0.003 0.000 0.925 217 D CB 0.618 41.416 40.800 -0.003 0.000 1.188 217 D HN 0.446 nan 8.370 nan 0.000 0.430 218 K N 0.484 120.876 120.400 -0.012 0.000 2.476 218 K HA 0.084 4.404 4.320 -0.000 0.000 0.273 218 K C -0.124 176.466 176.600 -0.017 0.000 1.056 218 K CA 0.247 56.523 56.287 -0.017 0.000 1.150 218 K CB -0.248 32.240 32.500 -0.020 0.000 0.838 218 K HN 0.252 nan 8.250 nan 0.000 0.486 219 V N -0.358 119.547 119.914 -0.014 0.000 3.141 219 V HA 0.369 4.489 4.120 -0.000 0.000 0.312 219 V C -0.753 175.338 176.094 -0.006 0.000 1.157 219 V CA -1.316 60.977 62.300 -0.010 0.000 1.041 219 V CB 2.139 33.962 31.823 -0.001 0.000 1.071 219 V HN 0.516 nan 8.190 nan 0.000 0.441 220 Q N 1.312 121.109 119.800 -0.005 0.000 2.256 220 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 220 Q C 0.603 176.612 176.000 0.015 0.000 0.936 220 Q CA -0.555 55.246 55.803 -0.004 0.000 0.903 220 Q CB 2.220 30.948 28.738 -0.017 0.000 1.263 220 Q HN 0.973 nan 8.270 nan 0.000 0.440 221 K N 0.529 120.942 120.400 0.022 0.000 2.211 221 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 221 K C 0.349 176.959 176.600 0.017 0.000 1.050 221 K CA 1.329 57.643 56.287 0.046 0.000 0.945 221 K CB 0.214 32.742 32.500 0.047 0.000 0.732 221 K HN 0.322 nan 8.250 nan 0.000 0.451 222 E N 1.141 121.336 120.200 -0.007 0.000 2.478 222 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 222 E C -0.292 176.288 176.600 -0.033 0.000 1.045 222 E CA 0.616 56.998 56.400 -0.029 0.000 0.868 222 E CB 0.225 29.908 29.700 -0.029 0.000 0.885 222 E HN 0.313 nan 8.360 nan 0.000 0.505 223 D N 0.081 120.469 120.400 -0.020 0.000 2.656 223 D HA 0.350 4.989 4.640 -0.000 0.000 0.303 223 D C -1.369 174.925 176.300 -0.010 0.000 1.199 223 D CA -0.398 53.586 54.000 -0.027 0.000 0.797 223 D CB 0.016 40.794 40.800 -0.037 0.000 1.170 223 D HN -0.038 nan 8.370 nan 0.000 0.509 224 I N 0.882 121.463 120.570 0.018 0.000 2.947 224 I HA 0.485 4.655 4.170 -0.000 0.000 0.301 224 I C -2.011 174.194 176.117 0.147 0.000 1.453 224 I CA -0.370 60.967 61.300 0.063 0.000 0.984 224 I CB 1.766 39.819 38.000 0.088 0.000 1.333 224 I HN 0.229 nan 8.210 nan 0.000 0.475 225 E N 4.466 124.764 120.200 0.163 0.000 2.419 225 E HA 0.436 4.785 4.350 -0.000 0.000 0.285 225 E C -1.858 174.811 176.600 0.115 0.000 1.079 225 E CA -1.003 55.558 56.400 0.268 0.000 0.864 225 E CB 1.276 31.052 29.700 0.126 0.000 1.216 225 E HN 0.242 nan 8.360 nan 0.000 0.428 226 V N 2.625 122.579 119.914 0.066 0.000 2.387 226 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 226 V C -0.796 175.389 176.094 0.151 0.000 1.054 226 V CA -0.255 61.967 62.300 -0.130 0.000 0.967 226 V CB -0.513 30.920 31.823 -0.651 0.000 1.036 226 V HN 0.603 nan 8.190 nan 0.000 0.481 227 Y N 6.455 126.725 120.300 -0.049 0.000 2.595 227 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 227 Y C -0.224 175.673 175.900 -0.005 0.000 1.025 227 Y CA -1.625 56.479 58.100 0.007 0.000 1.295 227 Y CB 0.298 38.735 38.460 -0.039 0.000 1.147 227 Y HN 0.545 nan 8.280 nan 0.000 0.515 228 F N 3.968 123.728 119.950 -0.316 0.000 2.423 228 F HA 0.190 4.717 4.527 -0.000 0.000 0.356 228 F C 0.900 176.393 175.800 -0.513 0.000 1.170 228 F CA -0.178 57.654 58.000 -0.281 0.000 1.163 228 F CB 0.355 39.292 39.000 -0.104 0.000 1.318 228 F HN 0.273 nan 8.300 nan 0.000 0.569 229 T N 2.007 116.374 114.554 -0.312 0.000 2.907 229 T HA 0.790 5.140 4.350 -0.000 0.000 0.284 229 T C 0.230 175.020 174.700 0.151 0.000 1.004 229 T CA -0.241 61.694 62.100 -0.274 0.000 1.063 229 T CB 0.897 69.584 68.868 -0.300 0.000 0.992 229 T HN 0.756 nan 8.240 nan 0.000 0.483 230 G N 3.052 112.024 108.800 0.287 0.000 2.921 230 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 230 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 230 G C -2.894 172.194 174.900 0.314 0.000 1.370 230 G CA -1.081 44.296 45.100 0.462 0.000 0.847 230 G HN 0.610 nan 8.290 nan 0.000 0.532 231 P HA 0.245 nan 4.420 nan 0.000 0.277 231 P C 0.779 178.199 177.300 0.201 0.000 1.354 231 P CA 1.021 64.238 63.100 0.195 0.000 0.891 231 P CB 0.480 32.273 31.700 0.154 0.000 1.058 232 G N 2.074 110.973 108.800 0.165 0.000 2.168 232 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 232 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 232 G C -0.389 174.629 174.900 0.196 0.000 0.997 232 G CA 0.138 45.322 45.100 0.140 0.000 0.708 232 G HN 0.573 nan 8.290 nan 0.000 0.520 233 W N 0.089 121.404 121.300 0.026 0.000 2.820 233 W HA 0.758 5.418 4.660 -0.000 0.000 0.350 233 W C -0.430 176.094 176.519 0.009 0.000 1.116 233 W CA -0.900 56.451 57.345 0.010 0.000 1.146 233 W CB 1.450 30.932 29.460 0.037 0.000 1.433 233 W HN 0.250 nan 8.180 nan 0.000 0.561 234 E N 2.534 122.106 120.200 -1.047 0.000 2.748 234 E HA 0.487 4.837 4.350 -0.000 0.000 0.320 234 E C -1.826 174.174 176.600 -0.999 0.000 0.996 234 E CA -0.313 55.532 56.400 -0.925 0.000 0.835 234 E CB 0.753 30.227 29.700 -0.378 0.000 1.265 234 E HN 0.708 nan 8.360 nan 0.000 0.420 235 A N 3.818 126.076 122.820 -0.937 0.000 2.525 235 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 235 A C -1.188 176.273 177.584 -0.204 0.000 1.268 235 A CA -0.751 50.979 52.037 -0.512 0.000 0.712 235 A CB 1.663 20.365 19.000 -0.497 0.000 1.320 235 A HN 0.548 nan 8.150 nan 0.000 0.456 236 R N -1.190 119.243 120.500 -0.112 0.000 2.774 236 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 236 R C -0.117 176.161 176.300 -0.036 0.000 1.000 236 R CA -0.460 55.659 56.100 0.032 0.000 0.906 236 R CB 2.222 32.566 30.300 0.074 0.000 1.227 236 R HN 1.013 nan 8.270 nan 0.000 0.468 237 G N 0.320 109.168 108.800 0.080 0.000 2.444 237 G HA2 0.290 4.250 3.960 -0.000 0.000 0.268 237 G HA3 0.290 4.250 3.960 -0.000 0.000 0.268 237 G C -0.582 174.520 174.900 0.336 0.000 1.203 237 G CA -0.340 44.856 45.100 0.159 0.000 0.835 237 G HN 0.381 nan 8.290 nan 0.000 0.543 238 S N 0.468 116.381 115.700 0.355 0.000 2.452 238 S HA 0.679 5.149 4.470 -0.000 0.000 0.284 238 S C -0.736 174.149 174.600 0.476 0.000 1.171 238 S CA -0.301 58.077 58.200 0.297 0.000 1.064 238 S CB 0.230 63.530 63.200 0.165 0.000 0.967 238 S HN 0.764 nan 8.310 nan 0.000 0.484 239 F N -0.897 119.109 119.950 0.093 0.000 2.725 239 F HA 0.588 5.115 4.527 -0.000 0.000 0.311 239 F C -0.793 175.034 175.800 0.045 0.000 1.121 239 F CA -1.057 56.997 58.000 0.090 0.000 0.978 239 F CB 0.287 39.380 39.000 0.155 0.000 1.274 239 F HN 0.284 nan 8.300 nan 0.000 0.440 240 S N 1.883 117.614 115.700 0.052 0.000 2.601 240 S HA 0.187 4.657 4.470 -0.000 0.000 0.271 240 S C 0.839 175.431 174.600 -0.012 0.000 1.305 240 S CA -0.516 57.658 58.200 -0.043 0.000 1.022 240 S CB 1.524 64.736 63.200 0.020 0.000 0.940 240 S HN 0.854 nan 8.310 nan 0.000 0.525 241 Q N 0.985 120.745 119.800 -0.068 0.000 2.297 241 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 241 Q C 1.944 177.979 176.000 0.059 0.000 0.981 241 Q CA 1.245 57.040 55.803 -0.013 0.000 0.876 241 Q CB -0.227 28.490 28.738 -0.034 0.000 0.921 241 Q HN 0.833 nan 8.270 nan 0.000 0.446 242 A N 0.391 123.243 122.820 0.054 0.000 2.123 242 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 242 A C 1.133 178.772 177.584 0.092 0.000 1.152 242 A CA 0.816 52.891 52.037 0.064 0.000 0.728 242 A CB 0.163 19.188 19.000 0.042 0.000 0.814 242 A HN 0.220 nan 8.150 nan 0.000 0.464 243 D N -0.211 120.273 120.400 0.139 0.000 2.349 243 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 243 D C -0.076 176.303 176.300 0.132 0.000 1.029 243 D CA 0.360 54.435 54.000 0.125 0.000 0.879 243 D CB 0.299 41.206 40.800 0.179 0.000 0.906 243 D HN 0.135 nan 8.370 nan 0.000 0.528 244 V N 2.083 122.101 119.914 0.173 0.000 2.356 244 V HA -0.002 4.118 4.120 -0.000 0.000 0.258 244 V C -0.015 176.154 176.094 0.126 0.000 1.065 244 V CA -0.440 61.947 62.300 0.145 0.000 0.935 244 V CB 0.271 32.191 31.823 0.161 0.000 1.061 244 V HN 0.104 nan 8.190 nan 0.000 0.484 245 H N 5.444 124.514 119.070 -0.000 0.000 2.620 245 H HA 0.389 4.945 4.556 -0.000 0.000 0.313 245 H C 0.955 176.285 175.328 0.004 0.000 1.075 245 H CA -0.598 55.447 56.048 -0.005 0.000 1.397 245 H CB 0.362 30.110 29.762 -0.024 0.000 1.446 245 H HN 0.496 nan 8.280 nan 0.000 0.493 246 R N 3.020 123.249 120.500 -0.452 0.000 3.490 246 R HA -0.330 4.010 4.340 -0.000 0.000 0.243 246 R C 0.142 176.341 176.300 -0.168 0.000 1.017 246 R CA 1.467 57.356 56.100 -0.351 0.000 0.680 246 R CB -1.544 28.441 30.300 -0.525 0.000 1.056 246 R HN 1.028 nan 8.270 nan 0.000 0.484 247 Q N -4.024 115.724 119.800 -0.086 0.000 2.362 247 Q HA -0.281 4.059 4.340 -0.000 0.000 0.220 247 Q C 0.701 176.681 176.000 -0.033 0.000 0.713 247 Q CA 1.266 57.045 55.803 -0.040 0.000 1.345 247 Q CB -2.097 26.617 28.738 -0.040 0.000 1.570 247 Q HN 0.506 nan 8.270 nan 0.000 0.701 248 V N -5.567 114.323 119.914 -0.040 0.000 3.562 248 V HA 0.732 4.852 4.120 -0.000 0.000 0.270 248 V C 0.488 176.598 176.094 0.026 0.000 1.418 248 V CA 0.473 62.768 62.300 -0.009 0.000 1.033 248 V CB 1.208 33.022 31.823 -0.016 0.000 0.820 248 V HN 0.385 nan 8.190 nan 0.000 0.441 249 A N 0.815 123.664 122.820 0.048 0.000 2.435 249 A HA 0.876 5.196 4.320 -0.000 0.000 0.304 249 A C -1.228 176.374 177.584 0.029 0.000 1.064 249 A CA -0.522 51.555 52.037 0.067 0.000 0.727 249 A CB 1.952 21.030 19.000 0.130 0.000 1.284 249 A HN 0.131 nan 8.150 nan 0.000 0.415 250 I N 1.774 122.333 120.570 -0.018 0.000 2.509 250 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 250 I C -0.732 175.325 176.117 -0.099 0.000 1.020 250 I CA -0.776 60.473 61.300 -0.085 0.000 1.088 250 I CB 1.644 39.525 38.000 -0.198 0.000 1.267 250 I HN 0.295 nan 8.210 nan 0.000 0.430 251 V N 7.565 127.381 119.914 -0.164 0.000 2.349 251 V HA 0.485 4.605 4.120 -0.000 0.000 0.284 251 V C -0.466 175.584 176.094 -0.073 0.000 1.014 251 V CA -0.474 61.629 62.300 -0.329 0.000 0.826 251 V CB 1.150 32.592 31.823 -0.636 0.000 1.009 251 V HN 0.612 nan 8.190 nan 0.000 0.431 252 F N 3.529 123.398 119.950 -0.135 0.000 2.675 252 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 252 F C -0.504 175.331 175.800 0.058 0.000 1.106 252 F CA -1.578 56.407 58.000 -0.024 0.000 0.970 252 F CB 1.558 40.456 39.000 -0.169 0.000 1.385 252 F HN 0.200 nan 8.300 nan 0.000 0.489 253 R N 0.248 120.859 120.500 0.186 0.000 2.664 253 R HA 0.496 4.836 4.340 -0.000 0.000 0.286 253 R C -0.930 175.515 176.300 0.240 0.000 0.967 253 R CA -0.773 55.377 56.100 0.083 0.000 0.933 253 R CB 1.816 32.177 30.300 0.102 0.000 1.146 253 R HN 0.845 nan 8.270 nan 0.000 0.468 254 T N 0.667 115.273 114.554 0.087 0.000 2.738 254 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 254 T C -1.825 172.852 174.700 -0.038 0.000 0.913 254 T CA -1.663 60.420 62.100 -0.029 0.000 1.103 254 T CB 0.471 69.345 68.868 0.010 0.000 0.880 254 T HN 0.317 nan 8.240 nan 0.000 0.526 255 P HA 0.139 nan 4.420 nan 0.000 0.270 255 P C -2.728 174.671 177.300 0.164 0.000 1.216 255 P CA -1.141 61.944 63.100 -0.025 0.000 0.788 255 P CB -0.598 31.028 31.700 -0.124 0.000 0.883 256 P HA 0.199 nan 4.420 nan 0.000 0.284 256 P C -0.453 176.897 177.300 0.082 0.000 1.253 256 P CA -0.169 63.008 63.100 0.128 0.000 0.800 256 P CB 0.174 31.918 31.700 0.074 0.000 0.961 257 Y N 2.932 122.933 120.300 -0.498 0.000 2.330 257 Y HA 0.247 4.797 4.550 -0.000 0.000 0.341 257 Y C 1.707 177.259 175.900 -0.580 0.000 1.278 257 Y CA -0.158 57.346 58.100 -0.994 0.000 1.453 257 Y CB 0.327 37.811 38.460 -1.627 0.000 1.342 257 Y HN 0.549 nan 8.280 nan 0.000 0.590 258 A N 2.034 123.780 122.820 -1.789 0.000 1.917 258 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 258 A C 0.713 177.852 177.584 -0.742 0.000 1.182 258 A CA 1.920 53.326 52.037 -1.052 0.000 0.633 258 A CB -0.703 17.594 19.000 -1.172 0.000 0.819 258 A HN 0.706 nan 8.150 nan 0.000 0.448 259 D N -0.780 119.064 120.400 -0.926 0.000 2.428 259 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 259 D C -2.056 174.143 176.300 -0.168 0.000 1.123 259 D CA -2.351 51.431 54.000 -0.364 0.000 0.869 259 D CB 1.177 41.854 40.800 -0.204 0.000 1.032 259 D HN 0.122 nan 8.370 nan 0.000 0.506 260 P HA 0.076 nan 4.420 nan 0.000 0.249 260 P C 0.103 177.390 177.300 -0.022 0.000 1.241 260 P CA 0.083 63.150 63.100 -0.055 0.000 0.781 260 P CB 0.478 32.148 31.700 -0.049 0.000 1.088 261 S N -0.752 114.934 115.700 -0.024 0.000 2.749 261 S HA 0.151 4.621 4.470 -0.000 0.000 0.246 261 S C 0.419 175.021 174.600 0.003 0.000 1.023 261 S CA -0.415 57.780 58.200 -0.009 0.000 1.012 261 S CB -0.238 62.952 63.200 -0.016 0.000 0.942 261 S HN 0.010 nan 8.310 nan 0.000 0.531 262 L N 2.388 123.621 121.223 0.017 0.000 2.742 262 L HA -0.091 4.249 4.340 -0.000 0.000 0.297 262 L C 1.343 178.225 176.870 0.020 0.000 1.238 262 L CA 1.064 55.923 54.840 0.033 0.000 0.895 262 L CB 0.503 42.597 42.059 0.059 0.000 1.166 262 L HN 0.160 nan 8.230 nan 0.000 0.494 263 Q N 2.857 122.665 119.800 0.015 0.000 2.390 263 Q HA 0.433 4.773 4.340 -0.000 0.000 0.216 263 Q C -0.211 175.793 176.000 0.006 0.000 0.916 263 Q CA 1.026 56.834 55.803 0.008 0.000 0.911 263 Q CB 0.549 29.290 28.738 0.005 0.000 1.035 263 Q HN 0.767 nan 8.270 nan 0.000 0.541 264 A N 0.554 123.378 122.820 0.006 0.000 2.380 264 A HA 0.725 5.045 4.320 -0.000 0.000 0.315 264 A C -2.544 175.036 177.584 -0.006 0.000 1.101 264 A CA -1.707 50.330 52.037 -0.001 0.000 0.771 264 A CB 0.565 19.564 19.000 -0.002 0.000 1.287 264 A HN 0.035 nan 8.150 nan 0.000 0.436 265 P HA 0.214 nan 4.420 nan 0.000 0.265 265 P C -0.795 176.479 177.300 -0.043 0.000 1.187 265 P CA 0.209 63.290 63.100 -0.032 0.000 0.766 265 P CB 0.664 32.338 31.700 -0.042 0.000 0.820 266 V N 4.418 124.289 119.914 -0.072 0.000 2.577 266 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 266 V C -0.556 175.488 176.094 -0.083 0.000 1.042 266 V CA -0.933 61.310 62.300 -0.095 0.000 0.872 266 V CB 1.526 33.236 31.823 -0.188 0.000 0.998 266 V HN 0.353 nan 8.190 nan 0.000 0.423 267 R N 4.329 124.807 120.500 -0.036 0.000 2.490 267 R HA 0.656 4.996 4.340 -0.000 0.000 0.280 267 R C -0.772 175.564 176.300 0.060 0.000 1.077 267 R CA -0.155 55.946 56.100 0.002 0.000 1.065 267 R CB 1.361 31.666 30.300 0.009 0.000 1.003 267 R HN 0.560 nan 8.270 nan 0.000 0.470 268 V N 0.308 120.306 119.914 0.140 0.000 3.087 268 V HA 0.223 4.343 4.120 -0.000 0.000 0.306 268 V C -0.171 176.050 176.094 0.211 0.000 1.187 268 V CA -0.845 61.601 62.300 0.244 0.000 0.999 268 V CB 2.499 34.587 31.823 0.441 0.000 1.049 268 V HN 0.807 nan 8.190 nan 0.000 0.431 269 S N 3.921 119.725 115.700 0.173 0.000 2.513 269 S HA 0.706 5.176 4.470 -0.000 0.000 0.276 269 S C -0.517 174.048 174.600 -0.058 0.000 1.254 269 S CA -0.406 57.830 58.200 0.061 0.000 1.053 269 S CB 0.264 63.492 63.200 0.046 0.000 0.958 269 S HN 0.728 nan 8.310 nan 0.000 0.491 270 M N 5.578 125.073 119.600 -0.175 0.000 2.326 270 M HA 0.526 5.006 4.480 -0.000 0.000 0.306 270 M C -1.556 174.587 176.300 -0.261 0.000 1.054 270 M CA -0.322 54.694 55.300 -0.474 0.000 0.922 270 M CB 1.450 33.613 32.600 -0.728 0.000 1.632 270 M HN 0.838 nan 8.290 nan 0.000 0.436 271 Q N 2.788 122.458 119.800 -0.216 0.000 2.575 271 Q HA 0.515 4.855 4.340 -0.000 0.000 0.290 271 Q C -1.894 174.073 176.000 -0.055 0.000 0.963 271 Q CA -1.235 54.517 55.803 -0.086 0.000 0.783 271 Q CB 1.629 30.369 28.738 0.003 0.000 1.467 271 Q HN 0.602 nan 8.270 nan 0.000 0.402 272 L N 1.587 122.779 121.223 -0.051 0.000 2.380 272 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 272 L C -0.202 176.649 176.870 -0.031 0.000 1.138 272 L CA 0.640 55.450 54.840 -0.050 0.000 0.832 272 L CB 0.721 42.749 42.059 -0.051 0.000 1.124 272 L HN 0.678 nan 8.230 nan 0.000 0.454 273 R N 3.194 123.671 120.500 -0.038 0.000 2.483 273 R HA 0.422 4.762 4.340 -0.000 0.000 0.303 273 R C -0.702 175.548 176.300 -0.083 0.000 0.987 273 R CA -0.755 55.289 56.100 -0.093 0.000 0.881 273 R CB 0.852 31.033 30.300 -0.198 0.000 1.177 273 R HN 0.594 nan 8.270 nan 0.000 0.451 274 R N 6.183 126.630 120.500 -0.088 0.000 2.205 274 R HA 0.264 4.604 4.340 -0.000 0.000 0.342 274 R C -1.983 174.260 176.300 -0.095 0.000 1.058 274 R CA -1.845 54.210 56.100 -0.075 0.000 0.904 274 R CB 0.981 31.239 30.300 -0.069 0.000 1.089 274 R HN 0.437 nan 8.270 nan 0.000 0.471 275 P HA -0.230 nan 4.420 nan 0.000 0.215 275 P C 0.974 178.225 177.300 -0.083 0.000 1.157 275 P CA 1.663 64.707 63.100 -0.094 0.000 0.874 275 P CB 0.181 31.835 31.700 -0.077 0.000 0.790 276 S N -1.044 114.613 115.700 -0.072 0.000 2.528 276 S HA -0.156 4.313 4.470 -0.000 0.000 0.244 276 S C 0.930 175.487 174.600 -0.071 0.000 0.982 276 S CA 1.592 59.752 58.200 -0.067 0.000 0.953 276 S CB -1.067 62.095 63.200 -0.065 0.000 0.754 276 S HN 0.280 nan 8.310 nan 0.000 0.529 277 D N -1.175 119.177 120.400 -0.079 0.000 2.557 277 D HA 0.130 4.770 4.640 -0.000 0.000 0.317 277 D C 0.589 176.840 176.300 -0.081 0.000 1.403 277 D CA -0.302 53.653 54.000 -0.076 0.000 0.886 277 D CB -0.688 40.063 40.800 -0.081 0.000 1.363 277 D HN 0.310 nan 8.370 nan 0.000 0.458 278 R N -0.651 119.788 120.500 -0.101 0.000 3.884 278 R HA -0.239 4.101 4.340 -0.000 0.000 0.464 278 R C 0.071 176.294 176.300 -0.128 0.000 0.963 278 R CA 1.454 57.475 56.100 -0.130 0.000 1.408 278 R CB -1.961 28.274 30.300 -0.109 0.000 2.054 278 R HN 0.328 nan 8.270 nan 0.000 0.522 279 E N 1.879 122.022 120.200 -0.096 0.000 2.604 279 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 279 E C -0.690 175.860 176.600 -0.082 0.000 0.970 279 E CA 1.035 57.389 56.400 -0.076 0.000 0.956 279 E CB 0.373 30.033 29.700 -0.068 0.000 0.939 279 E HN 0.304 nan 8.360 nan 0.000 0.465 280 L N 3.404 124.596 121.223 -0.053 0.000 2.431 280 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 280 L C 0.154 177.017 176.870 -0.012 0.000 0.978 280 L CA -0.978 53.842 54.840 -0.033 0.000 0.822 280 L CB 2.053 44.108 42.059 -0.006 0.000 1.310 280 L HN 0.731 nan 8.230 nan 0.000 0.409 281 S N 0.519 116.214 115.700 -0.010 0.000 2.641 281 S HA 0.211 4.681 4.470 -0.000 0.000 0.261 281 S C -0.034 174.568 174.600 0.003 0.000 1.257 281 S CA -0.607 57.589 58.200 -0.007 0.000 0.983 281 S CB 1.054 64.245 63.200 -0.015 0.000 0.990 281 S HN 0.687 nan 8.310 nan 0.000 0.572 282 E N 2.209 122.411 120.200 0.003 0.000 2.324 282 E HA 0.189 4.539 4.350 -0.000 0.000 0.271 282 E C -2.004 174.598 176.600 0.003 0.000 1.028 282 E CA -2.044 54.360 56.400 0.008 0.000 0.890 282 E CB 0.377 30.082 29.700 0.008 0.000 1.004 282 E HN 0.469 nan 8.360 nan 0.000 0.431 283 P HA -0.057 nan 4.420 nan 0.000 0.266 283 P C -0.603 176.696 177.300 -0.002 0.000 1.193 283 P CA 0.470 63.570 63.100 -0.001 0.000 0.770 283 P CB 0.626 32.334 31.700 0.014 0.000 0.836 284 M N 1.598 121.190 119.600 -0.013 0.000 2.259 284 M HA 0.192 4.672 4.480 -0.000 0.000 0.304 284 M C -0.312 176.003 176.300 0.025 0.000 1.019 284 M CA -0.818 54.484 55.300 0.005 0.000 0.922 284 M CB 2.028 34.631 32.600 0.006 0.000 1.600 284 M HN 0.256 nan 8.290 nan 0.000 0.433 285 E N 2.398 122.617 120.200 0.031 0.000 2.417 285 E HA 0.166 4.516 4.350 -0.000 0.000 0.261 285 E C -1.371 175.273 176.600 0.072 0.000 1.000 285 E CA 0.634 57.060 56.400 0.042 0.000 0.919 285 E CB 0.251 29.956 29.700 0.009 0.000 0.955 285 E HN 0.324 nan 8.360 nan 0.000 0.455 286 F N 2.042 121.956 119.950 -0.059 0.000 2.540 286 F HA 0.259 4.786 4.527 -0.000 0.000 0.317 286 F C -0.586 175.156 175.800 -0.098 0.000 1.104 286 F CA -0.687 57.263 58.000 -0.084 0.000 0.913 286 F CB 1.601 40.544 39.000 -0.095 0.000 1.170 286 F HN 0.270 nan 8.300 nan 0.000 0.450 287 Q N 5.775 125.191 119.800 -0.639 0.000 2.456 287 Q HA 0.262 4.602 4.340 -0.000 0.000 0.252 287 Q C -1.419 174.335 176.000 -0.410 0.000 1.042 287 Q CA -0.702 54.876 55.803 -0.376 0.000 0.766 287 Q CB 0.642 29.216 28.738 -0.274 0.000 1.196 287 Q HN 0.722 nan 8.270 nan 0.000 0.504 288 Y N 2.258 122.479 120.300 -0.131 0.000 2.607 288 Y HA 0.123 4.673 4.550 -0.000 0.000 0.348 288 Y C 0.235 176.064 175.900 -0.119 0.000 1.261 288 Y CA 0.809 58.867 58.100 -0.069 0.000 1.480 288 Y CB 0.501 38.828 38.460 -0.223 0.000 1.358 288 Y HN 0.507 nan 8.280 nan 0.000 0.630 289 L N 2.815 124.123 121.223 0.141 0.000 2.491 289 L HA 0.509 4.849 4.340 -0.000 0.000 0.254 289 L C -2.749 174.170 176.870 0.080 0.000 1.048 289 L CA -2.312 52.560 54.840 0.054 0.000 0.855 289 L CB 2.691 44.749 42.059 -0.002 0.000 1.466 289 L HN 0.349 nan 8.230 nan 0.000 0.409 290 P HA 0.254 nan 4.420 nan 0.000 0.292 290 P C -1.329 175.993 177.300 0.037 0.000 1.283 290 P CA -0.434 62.691 63.100 0.043 0.000 0.835 290 P CB 1.425 33.140 31.700 0.026 0.000 1.017 291 D N 0.000 120.424 120.400 0.040 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.020 54.000 0.033 0.000 0.868 291 D CB 0.000 40.820 40.800 0.034 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683