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 1le9_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 0.000 177.671 177.584 0.145 0.000 1.274 19 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 19 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 20 Y N -1.386 118.897 120.300 -0.028 0.000 2.527 20 Y HA 0.066 4.616 4.550 -0.000 0.000 0.021 20 Y C -0.985 174.916 175.900 0.003 0.000 1.725 20 Y CA 0.774 58.871 58.100 -0.005 0.000 1.405 20 Y CB -0.879 37.587 38.460 0.009 0.000 2.052 20 Y HN 1.957 nan 8.280 nan 0.000 0.257 21 V N 5.432 124.978 119.914 -0.615 0.000 3.174 21 V HA 0.667 4.787 4.120 -0.000 0.000 0.280 21 V C -1.771 174.020 176.094 -0.507 0.000 1.554 21 V CA -0.028 61.946 62.300 -0.544 0.000 1.016 21 V CB 1.914 33.605 31.823 -0.219 0.000 1.197 21 V HN 1.216 nan 8.190 nan 0.000 0.453 22 E N 5.420 125.386 120.200 -0.389 0.000 2.347 22 E HA 0.392 4.742 4.350 -0.000 0.000 0.285 22 E C -1.501 175.000 176.600 -0.165 0.000 0.925 22 E CA -0.759 55.506 56.400 -0.225 0.000 0.779 22 E CB 1.977 31.560 29.700 -0.195 0.000 1.233 22 E HN 0.656 nan 8.360 nan 0.000 0.414 23 I N 4.389 124.897 120.570 -0.103 0.000 2.598 23 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 23 I C 1.631 177.725 176.117 -0.038 0.000 1.140 23 I CA 0.094 61.345 61.300 -0.081 0.000 1.420 23 I CB 0.569 38.577 38.000 0.013 0.000 1.387 23 I HN 0.673 nan 8.210 nan 0.000 0.553 24 I N 4.434 124.977 120.570 -0.045 0.000 2.400 24 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 24 I C 0.914 177.042 176.117 0.019 0.000 1.109 24 I CA 1.106 62.397 61.300 -0.016 0.000 1.425 24 I CB 0.317 38.297 38.000 -0.032 0.000 1.094 24 I HN 0.553 nan 8.210 nan 0.000 0.425 25 E N 2.691 122.908 120.200 0.029 0.000 2.173 25 E HA 0.121 4.471 4.350 -0.000 0.000 0.249 25 E C -0.863 175.796 176.600 0.098 0.000 0.923 25 E CA -0.406 56.030 56.400 0.060 0.000 0.754 25 E CB 0.948 30.680 29.700 0.053 0.000 1.177 25 E HN 0.423 nan 8.360 nan 0.000 0.430 26 Q N 2.453 122.330 119.800 0.128 0.000 2.255 26 Q HA 0.182 4.522 4.340 -0.000 0.000 0.280 26 Q C -2.230 173.867 176.000 0.160 0.000 1.068 26 Q CA -1.292 54.623 55.803 0.188 0.000 0.911 26 Q CB 0.155 29.099 28.738 0.344 0.000 1.157 26 Q HN -0.024 nan 8.270 nan 0.000 0.380 27 P HA -0.170 nan 4.420 nan 0.000 0.271 27 P C -0.603 176.760 177.300 0.106 0.000 1.228 27 P CA 0.010 63.172 63.100 0.103 0.000 0.797 27 P CB 0.471 32.218 31.700 0.079 0.000 0.914 28 K N 1.120 121.564 120.400 0.073 0.000 2.380 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.267 28 K C 0.908 177.589 176.600 0.136 0.000 0.990 28 K CA 0.196 56.533 56.287 0.083 0.000 0.946 28 K CB 0.328 32.863 32.500 0.058 0.000 0.937 28 K HN 0.305 nan 8.250 nan 0.000 0.491 29 Q N 1.983 121.869 119.800 0.142 0.000 2.986 29 Q HA 0.110 4.450 4.340 -0.000 0.000 0.310 29 Q C -0.454 175.723 176.000 0.294 0.000 1.148 29 Q CA 0.457 56.395 55.803 0.225 0.000 0.373 29 Q CB 0.120 28.924 28.738 0.111 0.000 5.539 29 Q HN 0.521 nan 8.270 nan 0.000 0.325 30 R N -0.038 120.524 120.500 0.103 0.000 2.287 30 R HA 0.437 4.777 4.340 -0.000 0.000 0.327 30 R C -0.413 175.908 176.300 0.035 0.000 1.109 30 R CA 0.770 56.874 56.100 0.006 0.000 1.013 30 R CB -0.233 29.890 30.300 -0.295 0.000 1.126 30 R HN 0.703 nan 8.270 nan 0.000 0.503 31 G N 3.521 112.380 108.800 0.099 0.000 4.178 31 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.188 31 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.188 31 G C 0.032 174.990 174.900 0.097 0.000 0.968 31 G CA -0.444 44.700 45.100 0.073 0.000 0.965 31 G HN 0.487 nan 8.290 nan 0.000 0.396 32 M N 1.125 120.800 119.600 0.125 0.000 2.184 32 M HA 0.531 5.011 4.480 -0.000 0.000 0.296 32 M C 0.166 176.577 176.300 0.185 0.000 1.165 32 M CA 0.105 55.475 55.300 0.117 0.000 1.175 32 M CB 0.785 33.433 32.600 0.079 0.000 1.392 32 M HN 0.193 nan 8.290 nan 0.000 0.457 33 R N 1.540 122.141 120.500 0.169 0.000 2.575 33 R HA 0.374 4.714 4.340 -0.000 0.000 0.293 33 R C -1.776 174.689 176.300 0.275 0.000 0.983 33 R CA -0.680 55.563 56.100 0.238 0.000 0.887 33 R CB 1.013 31.401 30.300 0.146 0.000 1.184 33 R HN 0.501 nan 8.270 nan 0.000 0.445 34 F N 4.549 124.487 119.950 -0.020 0.000 2.533 34 F HA 0.219 4.746 4.527 -0.000 0.000 0.378 34 F C 0.817 176.582 175.800 -0.058 0.000 1.070 34 F CA -0.061 57.876 58.000 -0.106 0.000 1.172 34 F CB 0.263 39.133 39.000 -0.216 0.000 1.085 34 F HN 0.236 nan 8.300 nan 0.000 0.552 35 R N 3.054 123.581 120.500 0.045 0.000 2.553 35 R HA 0.449 4.789 4.340 -0.000 0.000 0.263 35 R C -0.733 175.639 176.300 0.119 0.000 1.066 35 R CA -0.688 55.501 56.100 0.149 0.000 1.135 35 R CB 0.527 30.867 30.300 0.067 0.000 1.148 35 R HN 0.417 nan 8.270 nan 0.000 0.558 36 Y N -0.179 120.107 120.300 -0.024 0.000 2.730 36 Y HA 0.357 4.907 4.550 0.000 0.000 0.325 36 Y C 1.711 177.597 175.900 -0.024 0.000 1.132 36 Y CA -1.051 57.033 58.100 -0.026 0.000 1.206 36 Y CB 0.537 38.991 38.460 -0.010 0.000 1.390 36 Y HN 0.343 nan 8.280 nan 0.000 0.555 37 K N 0.093 120.608 120.400 0.192 0.000 1.974 37 K HA -0.114 4.206 4.320 -0.000 0.000 0.211 37 K C 2.061 178.707 176.600 0.077 0.000 1.039 37 K CA 1.843 58.184 56.287 0.091 0.000 0.947 37 K CB -0.621 31.921 32.500 0.070 0.000 0.735 37 K HN 0.893 nan 8.250 nan 0.000 0.441 38 C N 1.734 121.077 119.300 0.071 0.000 2.392 38 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 38 C C 1.069 176.067 174.990 0.013 0.000 1.212 38 C CA 0.172 59.204 59.018 0.022 0.000 1.791 38 C CB -1.109 26.624 27.740 -0.012 0.000 2.063 38 C HN 0.324 nan 8.230 nan 0.000 0.481 39 E N 1.192 121.415 120.200 0.039 0.000 2.458 39 E HA 0.273 4.623 4.350 -0.000 0.000 0.264 39 E C 0.951 177.572 176.600 0.034 0.000 1.097 39 E CA 1.163 57.584 56.400 0.034 0.000 0.973 39 E CB 0.330 30.106 29.700 0.127 0.000 0.963 39 E HN 0.667 nan 8.360 nan 0.000 0.451 40 G N 3.074 111.888 108.800 0.023 0.000 2.101 40 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.262 40 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.262 40 G C 0.167 175.081 174.900 0.022 0.000 1.041 40 G CA 0.146 45.257 45.100 0.019 0.000 1.002 40 G HN 0.299 nan 8.290 nan 0.000 0.403 41 R N 1.991 122.502 120.500 0.018 0.000 2.543 41 R HA 0.432 4.772 4.340 -0.000 0.000 0.268 41 R C 1.348 177.656 176.300 0.013 0.000 1.067 41 R CA 0.130 56.239 56.100 0.015 0.000 1.142 41 R CB 0.688 30.996 30.300 0.013 0.000 1.110 41 R HN 0.655 nan 8.270 nan 0.000 0.549 42 S N -0.638 115.069 115.700 0.012 0.000 3.225 42 S HA -0.258 4.212 4.470 -0.000 0.000 0.308 42 S C -0.112 174.498 174.600 0.017 0.000 1.270 42 S CA 0.928 59.137 58.200 0.016 0.000 1.011 42 S CB -0.723 62.487 63.200 0.017 0.000 1.138 42 S HN 0.805 nan 8.310 nan 0.000 0.661 43 A N 0.753 123.582 122.820 0.014 0.000 2.391 43 A HA 0.660 4.980 4.320 -0.000 0.000 0.316 43 A C 1.500 179.091 177.584 0.012 0.000 1.381 43 A CA 0.704 52.750 52.037 0.015 0.000 0.998 43 A CB -0.468 18.542 19.000 0.017 0.000 1.147 43 A HN 2.137 nan 8.150 nan 0.000 0.545 44 G N 0.918 109.727 108.800 0.016 0.000 2.578 44 G HA2 0.246 4.206 3.960 -0.000 0.000 0.232 44 G HA3 0.246 4.206 3.960 -0.000 0.000 0.232 44 G C 0.327 175.234 174.900 0.012 0.000 1.176 44 G CA 0.248 45.355 45.100 0.011 0.000 0.968 44 G HN 2.477 nan 8.290 nan 0.000 0.583 45 S N -2.895 112.790 115.700 -0.027 0.000 2.858 45 S HA 0.409 4.879 4.470 -0.000 0.000 0.287 45 S C -2.047 172.461 174.600 -0.153 0.000 1.218 45 S CA 0.333 58.499 58.200 -0.057 0.000 1.370 45 S CB -0.165 63.044 63.200 0.015 0.000 1.272 45 S HN 1.615 nan 8.310 nan 0.000 0.403 46 I N 3.417 123.811 120.570 -0.292 0.000 2.411 46 I HA 0.455 4.625 4.170 -0.000 0.000 0.284 46 I C -2.401 173.448 176.117 -0.447 0.000 1.012 46 I CA -2.134 58.987 61.300 -0.297 0.000 1.119 46 I CB 0.999 38.866 38.000 -0.223 0.000 1.261 46 I HN 0.408 nan 8.210 nan 0.000 0.448 47 P HA 0.244 nan 4.420 nan 0.000 0.278 47 P C 0.134 177.395 177.300 -0.066 0.000 1.238 47 P CA 0.028 63.038 63.100 -0.150 0.000 0.794 47 P CB 1.689 33.355 31.700 -0.058 0.000 0.955 48 G N 1.188 109.986 108.800 -0.003 0.000 2.557 48 G HA2 0.096 4.056 3.960 -0.000 0.000 0.292 48 G HA3 0.096 4.056 3.960 -0.000 0.000 0.292 48 G C 0.753 175.683 174.900 0.051 0.000 1.237 48 G CA -0.381 44.746 45.100 0.045 0.000 0.978 48 G HN 0.592 nan 8.290 nan 0.000 0.498 49 E N -0.256 119.984 120.200 0.065 0.000 2.012 49 E HA -0.202 4.148 4.350 -0.000 0.000 0.211 49 E C 1.985 178.613 176.600 0.047 0.000 1.029 49 E CA 1.321 57.759 56.400 0.063 0.000 0.867 49 E CB -0.081 29.663 29.700 0.073 0.000 0.790 49 E HN 0.443 nan 8.360 nan 0.000 0.482 50 R N 0.967 121.493 120.500 0.044 0.000 2.340 50 R HA 0.113 4.453 4.340 -0.000 0.000 0.215 50 R C 0.772 177.093 176.300 0.035 0.000 1.017 50 R CA -0.156 55.966 56.100 0.035 0.000 1.111 50 R CB -0.119 30.200 30.300 0.032 0.000 1.049 50 R HN 0.057 nan 8.270 nan 0.000 0.490 51 S N 0.424 116.148 115.700 0.040 0.000 2.540 51 S HA -0.037 4.433 4.470 -0.000 0.000 0.272 51 S C 0.210 174.830 174.600 0.034 0.000 1.357 51 S CA 0.304 58.529 58.200 0.041 0.000 1.011 51 S CB 0.533 63.756 63.200 0.039 0.000 0.852 51 S HN 0.272 nan 8.310 nan 0.000 0.535 52 T N 1.161 115.735 114.554 0.034 0.000 2.769 52 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 52 T C -0.198 174.519 174.700 0.028 0.000 1.400 52 T CA -0.477 61.640 62.100 0.028 0.000 1.007 52 T CB 1.281 70.163 68.868 0.025 0.000 1.392 52 T HN 0.725 nan 8.240 nan 0.000 0.500 53 D N 0.150 120.565 120.400 0.024 0.000 2.378 53 D HA -0.040 4.600 4.640 -0.000 0.000 0.227 53 D C 1.173 177.486 176.300 0.021 0.000 1.012 53 D CA 0.826 54.839 54.000 0.023 0.000 0.905 53 D CB -0.048 40.764 40.800 0.020 0.000 0.895 53 D HN 0.672 nan 8.370 nan 0.000 0.532 54 T N -3.933 110.634 114.554 0.021 0.000 3.046 54 T HA 0.127 4.477 4.350 -0.000 0.000 0.270 54 T C 0.489 175.201 174.700 0.020 0.000 0.920 54 T CA -0.150 61.961 62.100 0.019 0.000 0.874 54 T CB 0.951 69.829 68.868 0.015 0.000 1.214 54 T HN -0.070 nan 8.240 nan 0.000 0.536 55 T N 2.904 117.473 114.554 0.024 0.000 3.109 55 T HA 0.399 4.749 4.350 -0.000 0.000 0.311 55 T C 0.295 175.018 174.700 0.039 0.000 1.011 55 T CA -0.995 61.120 62.100 0.026 0.000 1.026 55 T CB 2.744 71.624 68.868 0.019 0.000 1.047 55 T HN 0.161 nan 8.240 nan 0.000 0.448 56 K N 1.681 122.114 120.400 0.054 0.000 2.049 56 K HA 0.184 4.504 4.320 -0.000 0.000 0.214 56 K C -0.205 176.461 176.600 0.110 0.000 1.026 56 K CA 0.653 56.997 56.287 0.094 0.000 0.954 56 K CB -0.982 31.609 32.500 0.151 0.000 0.838 56 K HN 0.642 nan 8.250 nan 0.000 0.450 57 T N 2.405 117.042 114.554 0.139 0.000 2.150 57 T HA -0.082 4.268 4.350 -0.000 0.000 0.570 57 T C -0.537 174.291 174.700 0.214 0.000 0.880 57 T CA 0.259 62.429 62.100 0.117 0.000 3.027 57 T CB -1.813 67.093 68.868 0.063 0.000 1.841 57 T HN 0.519 nan 8.240 nan 0.000 0.500 58 H N 2.513 121.580 119.070 -0.006 0.000 2.509 58 H HA 0.303 4.859 4.556 -0.000 0.000 0.360 58 H C -2.119 173.227 175.328 0.030 0.000 1.398 58 H CA -2.194 53.864 56.048 0.016 0.000 1.429 58 H CB 0.476 30.247 29.762 0.014 0.000 1.611 58 H HN 0.234 nan 8.280 nan 0.000 0.606 59 P HA -0.013 nan 4.420 nan 0.000 0.267 59 P C -0.783 176.626 177.300 0.181 0.000 1.205 59 P CA 0.402 63.636 63.100 0.224 0.000 0.765 59 P CB 0.533 32.425 31.700 0.320 0.000 0.828 60 T N 1.234 115.808 114.554 0.033 0.000 2.971 60 T HA 0.682 5.032 4.350 -0.000 0.000 0.304 60 T C -0.361 174.251 174.700 -0.147 0.000 1.038 60 T CA -0.911 61.102 62.100 -0.144 0.000 1.007 60 T CB 0.449 69.211 68.868 -0.177 0.000 1.055 60 T HN 0.277 nan 8.240 nan 0.000 0.451 61 I N 0.452 120.895 120.570 -0.212 0.000 2.354 61 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 61 I C -0.211 175.807 176.117 -0.164 0.000 0.989 61 I CA -1.000 60.139 61.300 -0.267 0.000 1.188 61 I CB 1.600 39.295 38.000 -0.508 0.000 1.342 61 I HN 0.593 nan 8.210 nan 0.000 0.457 62 K N 7.533 127.844 120.400 -0.148 0.000 2.234 62 K HA 0.478 4.798 4.320 -0.000 0.000 0.277 62 K C -0.691 175.836 176.600 -0.123 0.000 1.038 62 K CA -0.640 55.585 56.287 -0.102 0.000 0.888 62 K CB 1.214 33.668 32.500 -0.077 0.000 1.091 62 K HN 0.794 nan 8.250 nan 0.000 0.467 63 I N 4.638 125.176 120.570 -0.054 0.000 2.224 63 I HA 0.024 4.194 4.170 -0.000 0.000 0.293 63 I C 0.605 176.755 176.117 0.056 0.000 1.155 63 I CA -0.359 60.930 61.300 -0.018 0.000 1.297 63 I CB -0.263 37.787 38.000 0.083 0.000 1.487 63 I HN 0.613 nan 8.210 nan 0.000 0.564 64 N N 4.230 122.955 118.700 0.043 0.000 2.292 64 N HA 0.044 4.784 4.740 -0.000 0.000 0.258 64 N C 1.180 176.816 175.510 0.210 0.000 1.261 64 N CA 1.223 54.366 53.050 0.155 0.000 0.845 64 N CB 0.518 39.175 38.487 0.283 0.000 1.064 64 N HN 0.823 nan 8.380 nan 0.000 0.471 65 G N 2.804 111.685 108.800 0.135 0.000 3.127 65 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.280 65 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.280 65 G C -0.147 174.818 174.900 0.108 0.000 1.491 65 G CA 0.288 45.459 45.100 0.118 0.000 1.029 65 G HN 0.795 nan 8.290 nan 0.000 0.582 66 Y N 3.377 123.709 120.300 0.052 0.000 2.903 66 Y HA 0.367 4.917 4.550 -0.000 0.000 0.338 66 Y C 0.262 176.174 175.900 0.020 0.000 1.265 66 Y CA 1.631 59.751 58.100 0.033 0.000 1.532 66 Y CB 0.545 39.029 38.460 0.039 0.000 1.293 66 Y HN 0.651 nan 8.280 nan 0.000 0.609 67 T N 4.773 118.907 114.554 -0.700 0.000 3.548 67 T HA 0.606 4.956 4.350 -0.000 0.000 0.329 67 T C -0.287 174.107 174.700 -0.509 0.000 0.960 67 T CA -0.230 61.651 62.100 -0.366 0.000 1.041 67 T CB 0.872 69.632 68.868 -0.181 0.000 1.065 67 T HN 1.133 nan 8.240 nan 0.000 0.459 68 G N 3.428 112.083 108.800 -0.240 0.000 2.364 68 G HA2 0.643 4.603 3.960 -0.000 0.000 0.286 68 G HA3 0.643 4.603 3.960 -0.000 0.000 0.286 68 G C -3.210 171.728 174.900 0.064 0.000 1.241 68 G CA -0.771 44.257 45.100 -0.121 0.000 0.887 68 G HN 0.540 nan 8.290 nan 0.000 0.484 69 P HA 0.480 nan 4.420 nan 0.000 0.269 69 P C 0.084 177.460 177.300 0.126 0.000 1.215 69 P CA 0.723 63.868 63.100 0.075 0.000 0.780 69 P CB 1.455 33.190 31.700 0.058 0.000 0.898 70 G N 0.224 109.070 108.800 0.076 0.000 2.556 70 G HA2 0.437 4.397 3.960 -0.000 0.000 0.294 70 G HA3 0.437 4.397 3.960 -0.000 0.000 0.294 70 G C -1.370 173.573 174.900 0.072 0.000 1.516 70 G CA -0.419 44.726 45.100 0.076 0.000 0.824 70 G HN 0.442 nan 8.290 nan 0.000 0.535 71 T N -0.478 114.117 114.554 0.069 0.000 2.944 71 T HA 0.762 5.112 4.350 -0.000 0.000 0.284 71 T C -0.736 174.044 174.700 0.132 0.000 1.010 71 T CA -0.600 61.549 62.100 0.082 0.000 1.025 71 T CB 1.880 70.772 68.868 0.041 0.000 1.079 71 T HN 1.304 nan 8.240 nan 0.000 0.516 72 V N 1.891 121.908 119.914 0.173 0.000 2.777 72 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 72 V C -1.380 174.845 176.094 0.219 0.000 1.112 72 V CA -0.944 61.517 62.300 0.269 0.000 0.917 72 V CB 1.855 33.983 31.823 0.508 0.000 1.018 72 V HN 0.853 nan 8.190 nan 0.000 0.426 73 R N 6.958 127.580 120.500 0.203 0.000 2.407 73 R HA 0.601 4.941 4.340 -0.000 0.000 0.298 73 R C -1.415 175.022 176.300 0.229 0.000 1.166 73 R CA -0.558 55.645 56.100 0.172 0.000 1.006 73 R CB 0.997 31.293 30.300 -0.007 0.000 1.145 73 R HN 0.773 nan 8.270 nan 0.000 0.538 74 I N 3.124 123.947 120.570 0.422 0.000 2.440 74 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 74 I C -0.056 176.077 176.117 0.027 0.000 0.995 74 I CA -0.326 60.976 61.300 0.003 0.000 1.306 74 I CB 1.850 39.620 38.000 -0.382 0.000 1.407 74 I HN 0.669 nan 8.210 nan 0.000 0.501 75 S N 5.571 121.201 115.700 -0.115 0.000 2.579 75 S HA 0.647 5.117 4.470 -0.000 0.000 0.272 75 S C -1.109 173.436 174.600 -0.092 0.000 1.141 75 S CA -0.867 57.317 58.200 -0.027 0.000 0.843 75 S CB 1.987 65.217 63.200 0.051 0.000 1.122 75 S HN 0.328 nan 8.310 nan 0.000 0.468 76 L N 2.421 123.628 121.223 -0.027 0.000 2.295 76 L HA 0.781 5.121 4.340 -0.000 0.000 0.285 76 L C -0.573 176.337 176.870 0.068 0.000 1.035 76 L CA -0.393 54.432 54.840 -0.025 0.000 0.806 76 L CB 1.316 43.357 42.059 -0.030 0.000 1.214 76 L HN 0.809 nan 8.230 nan 0.000 0.426 77 V N 0.536 120.490 119.914 0.066 0.000 3.040 77 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 77 V C 0.246 176.427 176.094 0.145 0.000 1.115 77 V CA -0.513 61.866 62.300 0.132 0.000 0.998 77 V CB 1.319 33.208 31.823 0.110 0.000 1.042 77 V HN 0.869 nan 8.190 nan 0.000 0.433 78 T N -0.603 114.050 114.554 0.165 0.000 2.788 78 T HA 0.063 4.413 4.350 -0.000 0.000 0.333 78 T C 0.895 175.568 174.700 -0.045 0.000 1.090 78 T CA 0.973 63.140 62.100 0.113 0.000 1.094 78 T CB 0.471 69.317 68.868 -0.036 0.000 0.999 78 T HN 1.083 nan 8.240 nan 0.000 0.549 79 K N 0.402 120.743 120.400 -0.098 0.000 2.007 79 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 79 K C 0.194 176.621 176.600 -0.288 0.000 1.047 79 K CA 0.913 57.129 56.287 -0.119 0.000 0.937 79 K CB -0.048 32.393 32.500 -0.099 0.000 0.718 79 K HN 0.686 nan 8.250 nan 0.000 0.438 80 D N 0.365 120.537 120.400 -0.380 0.000 2.313 80 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 80 D C -1.758 174.142 176.300 -0.667 0.000 1.094 80 D CA -1.924 51.830 54.000 -0.410 0.000 0.925 80 D CB 0.907 41.582 40.800 -0.209 0.000 1.188 80 D HN -0.107 nan 8.370 nan 0.000 0.430 81 P HA -0.216 nan 4.420 nan 0.000 0.228 81 P C -2.073 175.136 177.300 -0.151 0.000 0.798 81 P CA 2.253 65.280 63.100 -0.122 0.000 1.070 81 P CB -1.069 30.587 31.700 -0.073 0.000 0.714 82 P HA 0.053 nan 4.420 nan 0.000 0.260 82 P C -0.947 176.208 177.300 -0.241 0.000 1.651 82 P CA 0.271 63.285 63.100 -0.143 0.000 1.139 82 P CB -0.772 30.864 31.700 -0.107 0.000 1.756 83 H N 2.656 121.542 119.070 -0.308 0.000 3.513 83 H HA 0.098 4.654 4.556 -0.000 0.000 0.253 83 H C 1.096 176.290 175.328 -0.223 0.000 1.514 83 H CA 0.387 56.227 56.048 -0.347 0.000 1.565 83 H CB -0.390 28.985 29.762 -0.645 0.000 1.776 83 H HN 0.217 nan 8.280 nan 0.000 0.562 84 R N 3.512 123.975 120.500 -0.062 0.000 2.637 84 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 84 R C -2.271 174.087 176.300 0.096 0.000 1.089 84 R CA -1.867 54.252 56.100 0.031 0.000 1.177 84 R CB -0.081 30.229 30.300 0.017 0.000 1.091 84 R HN 0.355 nan 8.270 nan 0.000 0.540 85 P HA -0.032 nan 4.420 nan 0.000 0.276 85 P C -0.867 176.490 177.300 0.095 0.000 1.235 85 P CA 0.248 63.412 63.100 0.107 0.000 0.772 85 P CB 0.641 32.386 31.700 0.075 0.000 0.871 86 H N 5.150 124.236 119.070 0.026 0.000 2.732 86 H HA 0.090 4.646 4.556 -0.000 0.000 0.351 86 H C -1.474 173.772 175.328 -0.137 0.000 1.090 86 H CA -1.226 54.797 56.048 -0.041 0.000 1.431 86 H CB 0.767 30.494 29.762 -0.059 0.000 1.447 86 H HN 0.243 nan 8.280 nan 0.000 0.582 87 P HA -0.122 nan 4.420 nan 0.000 0.213 87 P C -0.229 177.093 177.300 0.036 0.000 1.170 87 P CA 1.152 64.088 63.100 -0.274 0.000 0.898 87 P CB -0.054 31.371 31.700 -0.458 0.000 0.787 88 H N -0.256 118.926 119.070 0.186 0.000 3.177 88 H HA -0.055 4.501 4.556 -0.000 0.000 0.313 88 H C 0.938 176.275 175.328 0.014 0.000 0.983 88 H CA -0.469 55.632 56.048 0.088 0.000 1.358 88 H CB 0.239 30.061 29.762 0.100 0.000 1.294 88 H HN 0.149 nan 8.280 nan 0.000 0.587 89 E N 0.992 121.248 120.200 0.094 0.000 4.068 89 E HA 0.164 4.514 4.350 -0.000 0.000 0.355 89 E C -0.080 176.510 176.600 -0.016 0.000 1.511 89 E CA -0.288 56.122 56.400 0.016 0.000 1.957 89 E CB 0.353 30.040 29.700 -0.021 0.000 1.345 89 E HN 0.368 nan 8.360 nan 0.000 0.796 90 L N -0.092 121.103 121.223 -0.047 0.000 3.188 90 L HA 0.197 4.537 4.340 -0.000 0.000 0.353 90 L C -1.110 175.731 176.870 -0.048 0.000 1.308 90 L CA -0.105 54.697 54.840 -0.062 0.000 0.822 90 L CB -0.156 41.872 42.059 -0.051 0.000 1.228 90 L HN 0.323 nan 8.230 nan 0.000 0.583 91 V N -0.528 119.355 119.914 -0.052 0.000 3.083 91 V HA 0.667 4.787 4.120 -0.000 0.000 0.303 91 V C 0.953 177.039 176.094 -0.012 0.000 1.151 91 V CA 0.795 63.072 62.300 -0.039 0.000 1.275 91 V CB -0.020 31.781 31.823 -0.036 0.000 0.950 91 V HN 0.948 nan 8.190 nan 0.000 0.506 92 G N 2.360 111.164 108.800 0.007 0.000 2.350 92 G HA2 0.330 4.290 3.960 -0.000 0.000 0.276 92 G HA3 0.330 4.290 3.960 -0.000 0.000 0.276 92 G C -0.803 174.133 174.900 0.060 0.000 1.313 92 G CA -0.510 44.613 45.100 0.038 0.000 0.903 92 G HN 1.276 nan 8.290 nan 0.000 0.490 93 K N 0.975 121.432 120.400 0.095 0.000 2.472 93 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 93 K C 0.903 177.577 176.600 0.123 0.000 1.028 93 K CA 1.645 57.995 56.287 0.105 0.000 1.045 93 K CB -0.017 32.560 32.500 0.128 0.000 0.902 93 K HN 0.622 nan 8.250 nan 0.000 0.478 94 D N 1.503 121.933 120.400 0.050 0.000 2.531 94 D HA -0.236 4.404 4.640 -0.000 0.000 0.176 94 D C -0.505 175.743 176.300 -0.087 0.000 1.217 94 D CA 1.537 55.527 54.000 -0.017 0.000 1.125 94 D CB -1.321 39.460 40.800 -0.031 0.000 1.148 94 D HN 0.710 nan 8.370 nan 0.000 0.430 95 C N 2.658 121.944 119.300 -0.024 0.000 2.523 95 C HA 0.140 4.600 4.460 -0.000 0.000 0.406 95 C C 1.017 175.865 174.990 -0.237 0.000 1.449 95 C CA -0.134 58.827 59.018 -0.094 0.000 1.588 95 C CB -0.358 27.383 27.740 0.001 0.000 2.514 95 C HN 0.084 nan 8.230 nan 0.000 0.606 96 R N 1.557 121.747 120.500 -0.517 0.000 2.803 96 R HA 0.293 4.633 4.340 -0.000 0.000 0.276 96 R C 0.439 176.284 176.300 -0.758 0.000 0.978 96 R CA -0.760 55.001 56.100 -0.566 0.000 0.939 96 R CB 0.590 30.608 30.300 -0.469 0.000 1.179 96 R HN 0.783 nan 8.270 nan 0.000 0.472 97 D N 0.214 120.397 120.400 -0.362 0.000 2.985 97 D HA -0.296 4.344 4.640 -0.000 0.000 0.202 97 D C 0.964 177.170 176.300 -0.157 0.000 1.163 97 D CA 2.506 56.393 54.000 -0.189 0.000 0.922 97 D CB -0.184 40.593 40.800 -0.038 0.000 1.019 97 D HN 0.941 nan 8.370 nan 0.000 0.366 98 G N -1.909 106.729 108.800 -0.269 0.000 3.876 98 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.203 98 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.203 98 G C 0.167 174.999 174.900 -0.114 0.000 1.162 98 G CA -0.153 44.875 45.100 -0.120 0.000 0.903 98 G HN 0.456 nan 8.290 nan 0.000 0.390 99 Y N 0.781 121.082 120.300 0.002 0.000 2.260 99 Y HA 0.766 5.316 4.550 -0.000 0.000 0.339 99 Y C 0.286 176.212 175.900 0.045 0.000 1.317 99 Y CA -1.748 56.359 58.100 0.013 0.000 1.514 99 Y CB 0.189 38.647 38.460 -0.004 0.000 1.382 99 Y HN 0.433 nan 8.280 nan 0.000 0.581 100 Y N 0.298 120.682 120.300 0.140 0.000 2.457 100 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 100 Y C -0.962 175.097 175.900 0.266 0.000 1.119 100 Y CA -1.245 56.890 58.100 0.059 0.000 1.143 100 Y CB 1.669 40.106 38.460 -0.040 0.000 1.230 100 Y HN 0.883 nan 8.280 nan 0.000 0.469 101 E N 3.253 122.939 120.200 -0.857 0.000 2.481 101 E HA 0.644 4.994 4.350 -0.000 0.000 0.301 101 E C -2.137 174.123 176.600 -0.566 0.000 0.948 101 E CA -0.493 55.586 56.400 -0.535 0.000 0.804 101 E CB 1.278 31.018 29.700 0.067 0.000 1.265 101 E HN 1.016 nan 8.360 nan 0.000 0.406 102 A N 3.642 126.249 122.820 -0.356 0.000 2.581 102 A HA 0.360 4.680 4.320 -0.000 0.000 0.294 102 A C -1.514 176.124 177.584 0.091 0.000 1.035 102 A CA -0.921 51.063 52.037 -0.088 0.000 0.684 102 A CB 1.050 20.032 19.000 -0.030 0.000 1.282 102 A HN 0.552 nan 8.150 nan 0.000 0.417 103 D N 0.722 121.179 120.400 0.094 0.000 2.382 103 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 103 D C -0.027 176.354 176.300 0.136 0.000 1.146 103 D CA 0.462 54.520 54.000 0.096 0.000 0.897 103 D CB 0.803 41.633 40.800 0.049 0.000 1.197 103 D HN 0.636 nan 8.370 nan 0.000 0.432 104 L N -1.141 120.103 121.223 0.035 0.000 2.307 104 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 104 L C -0.194 176.427 176.870 -0.415 0.000 1.023 104 L CA -0.992 53.683 54.840 -0.274 0.000 0.810 104 L CB 1.032 43.055 42.059 -0.059 0.000 1.231 104 L HN 0.263 nan 8.230 nan 0.000 0.423 105 C N 4.897 123.739 119.300 -0.763 0.000 1.798 105 C HA -0.002 4.458 4.460 -0.000 0.000 0.435 105 C C -0.947 173.929 174.990 -0.190 0.000 1.503 105 C CA -0.092 58.723 59.018 -0.338 0.000 1.518 105 C CB -0.980 26.600 27.740 -0.267 0.000 2.822 105 C HN 0.699 nan 8.230 nan 0.000 0.608 106 P HA 0.081 nan 4.420 nan 0.000 0.249 106 P C 0.213 177.478 177.300 -0.058 0.000 1.593 106 P CA 0.899 63.964 63.100 -0.058 0.000 0.896 106 P CB 0.315 31.997 31.700 -0.030 0.000 1.581 107 D N -0.887 119.471 120.400 -0.069 0.000 2.348 107 D HA 0.075 4.715 4.640 -0.000 0.000 0.283 107 D C 0.668 176.932 176.300 -0.060 0.000 1.096 107 D CA 0.210 54.175 54.000 -0.058 0.000 0.863 107 D CB 0.862 41.636 40.800 -0.044 0.000 1.465 107 D HN 0.030 nan 8.370 nan 0.000 0.515 108 R N -0.284 120.178 120.500 -0.063 0.000 2.923 108 R HA 0.532 4.872 4.340 -0.000 0.000 0.252 108 R C 0.926 177.199 176.300 -0.046 0.000 1.130 108 R CA 0.041 56.112 56.100 -0.048 0.000 1.043 108 R CB 1.460 31.741 30.300 -0.031 0.000 1.205 108 R HN -0.026 nan 8.270 nan 0.000 0.495 109 S N 2.110 117.794 115.700 -0.027 0.000 2.500 109 S HA 0.085 4.555 4.470 -0.000 0.000 0.174 109 S C 1.107 175.711 174.600 0.007 0.000 0.857 109 S CA -0.256 57.941 58.200 -0.005 0.000 0.905 109 S CB -0.593 62.605 63.200 -0.003 0.000 0.819 109 S HN 0.643 nan 8.310 nan 0.000 0.557 110 I N 3.528 124.091 120.570 -0.011 0.000 2.948 110 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 110 I C -0.449 175.652 176.117 -0.027 0.000 1.181 110 I CA 0.362 61.640 61.300 -0.036 0.000 1.372 110 I CB -0.239 37.727 38.000 -0.056 0.000 1.443 110 I HN 0.498 nan 8.210 nan 0.000 0.554 111 H N 6.199 125.154 119.070 -0.191 0.000 2.488 111 H HA 0.463 5.019 4.556 -0.000 0.000 0.322 111 H C -0.285 174.616 175.328 -0.711 0.000 1.078 111 H CA -0.502 55.365 56.048 -0.302 0.000 1.260 111 H CB 1.067 30.736 29.762 -0.156 0.000 1.425 111 H HN 0.634 nan 8.280 nan 0.000 0.471 112 S N 3.469 118.613 115.700 -0.927 0.000 2.686 112 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 112 S C -0.941 172.702 174.600 -1.594 0.000 1.194 112 S CA -0.535 57.015 58.200 -1.082 0.000 0.990 112 S CB 0.577 63.486 63.200 -0.483 0.000 1.029 112 S HN 0.500 nan 8.310 nan 0.000 0.560 113 F N 0.448 120.295 119.950 -0.171 0.000 3.090 113 F HA 0.364 4.891 4.527 -0.000 0.000 0.381 113 F C -0.407 175.422 175.800 0.049 0.000 1.231 113 F CA -0.677 57.240 58.000 -0.138 0.000 1.177 113 F CB 0.743 39.614 39.000 -0.214 0.000 1.598 113 F HN 0.271 nan 8.300 nan 0.000 0.589 114 Q N 2.642 122.483 119.800 0.069 0.000 2.636 114 Q HA 0.417 4.757 4.340 -0.000 0.000 0.233 114 Q C -0.227 175.855 176.000 0.136 0.000 1.143 114 Q CA -0.261 55.560 55.803 0.030 0.000 0.969 114 Q CB 0.273 28.753 28.738 -0.430 0.000 1.185 114 Q HN 0.693 nan 8.270 nan 0.000 0.546 115 N N -0.191 118.642 118.700 0.221 0.000 3.045 115 N HA 0.016 4.756 4.740 -0.000 0.000 0.174 115 N C -1.245 174.331 175.510 0.109 0.000 1.214 115 N CA -0.167 52.971 53.050 0.146 0.000 2.333 115 N CB -0.441 38.129 38.487 0.138 0.000 1.173 115 N HN 0.233 nan 8.380 nan 0.000 0.737 116 L N 0.944 122.216 121.223 0.082 0.000 2.282 116 L HA 0.853 5.193 4.340 -0.000 0.000 0.288 116 L C 0.370 177.213 176.870 -0.046 0.000 1.033 116 L CA -0.851 53.989 54.840 0.001 0.000 0.807 116 L CB 1.640 43.667 42.059 -0.053 0.000 1.209 116 L HN 0.328 nan 8.230 nan 0.000 0.423 117 G N 3.925 112.691 108.800 -0.056 0.000 2.542 117 G HA2 0.625 4.585 3.960 -0.000 0.000 0.311 117 G HA3 0.625 4.585 3.960 -0.000 0.000 0.311 117 G C -0.750 174.071 174.900 -0.132 0.000 1.298 117 G CA -0.467 44.581 45.100 -0.086 0.000 0.973 117 G HN 0.473 nan 8.290 nan 0.000 0.487 118 I N 1.897 122.343 120.570 -0.207 0.000 2.313 118 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 118 I C 0.389 176.333 176.117 -0.288 0.000 1.091 118 I CA -0.168 60.954 61.300 -0.297 0.000 1.216 118 I CB 1.136 38.804 38.000 -0.554 0.000 1.434 118 I HN 0.385 nan 8.210 nan 0.000 0.487 119 Q N 5.135 124.826 119.800 -0.183 0.000 2.641 119 Q HA 0.103 4.443 4.340 -0.000 0.000 0.225 119 Q C 0.153 175.995 176.000 -0.264 0.000 1.309 119 Q CA -0.450 55.255 55.803 -0.164 0.000 0.935 119 Q CB 0.217 28.910 28.738 -0.075 0.000 1.557 119 Q HN 0.805 nan 8.270 nan 0.000 0.563 120 C N 0.431 119.422 119.300 -0.515 0.000 2.657 120 C HA 0.400 4.860 4.460 -0.000 0.000 0.420 120 C C 0.989 175.692 174.990 -0.478 0.000 1.323 120 C CA -1.212 57.271 59.018 -0.892 0.000 1.894 120 C CB -0.946 26.277 27.740 -0.862 0.000 2.681 120 C HN 0.544 nan 8.230 nan 0.000 0.613 121 V N 0.802 120.659 119.914 -0.094 0.000 3.109 121 V HA 0.729 4.849 4.120 -0.000 0.000 0.317 121 V C -0.202 175.892 176.094 -0.000 0.000 1.074 121 V CA -0.827 61.467 62.300 -0.011 0.000 1.033 121 V CB 0.875 32.748 31.823 0.082 0.000 1.111 121 V HN 0.902 nan 8.190 nan 0.000 0.458 122 K N 0.995 121.428 120.400 0.054 0.000 2.118 122 K HA 0.429 4.749 4.320 -0.000 0.000 0.264 122 K C 0.686 177.321 176.600 0.058 0.000 1.000 122 K CA -0.516 55.826 56.287 0.091 0.000 0.929 122 K CB 0.937 33.506 32.500 0.116 0.000 1.021 122 K HN 0.724 nan 8.250 nan 0.000 0.463 123 K N 1.988 122.421 120.400 0.056 0.000 2.044 123 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 123 K C 1.763 178.376 176.600 0.022 0.000 1.049 123 K CA 1.531 57.838 56.287 0.033 0.000 0.927 123 K CB -0.076 32.444 32.500 0.033 0.000 0.713 123 K HN 0.570 nan 8.250 nan 0.000 0.443 124 R N 1.293 121.811 120.500 0.031 0.000 2.249 124 R HA -0.179 4.161 4.340 -0.000 0.000 0.229 124 R C -0.278 176.030 176.300 0.012 0.000 1.104 124 R CA 2.500 58.614 56.100 0.023 0.000 0.876 124 R CB -1.148 29.171 30.300 0.031 0.000 0.871 124 R HN 0.501 nan 8.270 nan 0.000 0.426 125 D N 1.257 121.667 120.400 0.015 0.000 2.619 125 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 125 D C 0.990 177.281 176.300 -0.014 0.000 1.133 125 D CA -0.040 53.962 54.000 0.002 0.000 1.017 125 D CB 0.758 41.563 40.800 0.010 0.000 1.077 125 D HN 0.242 nan 8.370 nan 0.000 0.503 126 L N 0.509 121.712 121.223 -0.032 0.000 2.541 126 L HA 0.127 4.467 4.340 -0.000 0.000 0.187 126 L C 2.253 179.061 176.870 -0.103 0.000 1.098 126 L CA 0.449 55.243 54.840 -0.078 0.000 0.846 126 L CB -0.107 41.909 42.059 -0.071 0.000 1.151 126 L HN 0.118 nan 8.230 nan 0.000 0.492 127 E N -0.273 119.887 120.200 -0.066 0.000 2.086 127 E HA -0.377 3.973 4.350 -0.000 0.000 0.205 127 E C 1.915 178.480 176.600 -0.058 0.000 1.027 127 E CA 2.537 58.905 56.400 -0.053 0.000 0.830 127 E CB -0.122 29.563 29.700 -0.025 0.000 0.751 127 E HN 0.663 nan 8.360 nan 0.000 0.456 128 Q N 0.155 119.929 119.800 -0.043 0.000 2.030 128 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 128 Q C 2.338 178.308 176.000 -0.050 0.000 0.986 128 Q CA 1.650 57.432 55.803 -0.035 0.000 0.843 128 Q CB -0.368 28.357 28.738 -0.022 0.000 0.904 128 Q HN 0.384 nan 8.270 nan 0.000 0.420 129 A N 1.072 123.854 122.820 -0.064 0.000 1.903 129 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 129 A C 2.160 179.676 177.584 -0.114 0.000 1.191 129 A CA 1.874 53.864 52.037 -0.077 0.000 0.638 129 A CB -0.704 18.247 19.000 -0.083 0.000 0.823 129 A HN 0.444 nan 8.150 nan 0.000 0.451 130 I N -0.829 119.632 120.570 -0.182 0.000 2.406 130 I HA -0.049 4.121 4.170 -0.000 0.000 0.249 130 I C 2.279 178.337 176.117 -0.098 0.000 1.122 130 I CA 1.964 63.139 61.300 -0.208 0.000 1.431 130 I CB -0.545 37.237 38.000 -0.363 0.000 1.087 130 I HN 0.223 nan 8.210 nan 0.000 0.424 131 S N -0.196 115.460 115.700 -0.074 0.000 2.493 131 S HA -0.263 4.207 4.470 -0.000 0.000 0.243 131 S C 1.964 176.548 174.600 -0.026 0.000 0.991 131 S CA 1.750 59.927 58.200 -0.038 0.000 0.957 131 S CB -0.520 62.663 63.200 -0.029 0.000 0.756 131 S HN 0.755 nan 8.310 nan 0.000 0.521 132 Q N -0.386 119.397 119.800 -0.029 0.000 2.134 132 Q HA 0.041 4.381 4.340 -0.000 0.000 0.195 132 Q C 2.165 178.166 176.000 0.002 0.000 0.958 132 Q CA 0.386 56.183 55.803 -0.009 0.000 0.840 132 Q CB -0.125 28.608 28.738 -0.007 0.000 0.918 132 Q HN 0.277 nan 8.270 nan 0.000 0.467 133 R N 1.112 121.606 120.500 -0.009 0.000 2.140 133 R HA -0.215 4.125 4.340 -0.000 0.000 0.250 133 R C 2.237 178.536 176.300 -0.001 0.000 1.150 133 R CA 2.231 58.334 56.100 0.005 0.000 0.966 133 R CB -0.947 29.344 30.300 -0.016 0.000 0.869 133 R HN 0.659 nan 8.270 nan 0.000 0.445 134 I N -1.659 118.905 120.570 -0.011 0.000 2.260 134 I HA -0.148 4.022 4.170 -0.000 0.000 0.237 134 I C 2.097 178.206 176.117 -0.015 0.000 1.075 134 I CA 1.201 62.491 61.300 -0.017 0.000 1.376 134 I CB -0.953 37.039 38.000 -0.013 0.000 1.107 134 I HN 0.083 nan 8.210 nan 0.000 0.420 135 Q N 1.067 120.863 119.800 -0.007 0.000 2.522 135 Q HA -0.195 4.145 4.340 -0.000 0.000 0.216 135 Q C 1.539 177.541 176.000 0.004 0.000 0.986 135 Q CA 2.069 57.870 55.803 -0.003 0.000 0.901 135 Q CB -0.499 28.238 28.738 -0.001 0.000 0.954 135 Q HN 0.558 nan 8.270 nan 0.000 0.502 136 T N -0.493 114.068 114.554 0.011 0.000 3.145 136 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 136 T C -0.924 173.778 174.700 0.003 0.000 1.003 136 T CA -0.182 61.938 62.100 0.034 0.000 0.901 136 T CB -0.452 68.466 68.868 0.085 0.000 1.112 136 T HN 0.644 nan 8.240 nan 0.000 0.535 137 N N 2.289 120.971 118.700 -0.031 0.000 2.473 137 N HA -0.181 4.559 4.740 -0.000 0.000 0.298 137 N C -0.865 174.585 175.510 -0.101 0.000 1.390 137 N CA 0.550 53.553 53.050 -0.078 0.000 0.659 137 N CB -0.563 37.865 38.487 -0.098 0.000 0.968 137 N HN 0.542 nan 8.380 nan 0.000 0.508 138 N N 1.809 120.467 118.700 -0.071 0.000 2.542 138 N HA 0.375 5.115 4.740 -0.000 0.000 0.288 138 N C -1.812 173.680 175.510 -0.030 0.000 1.115 138 N CA -0.641 52.380 53.050 -0.048 0.000 0.924 138 N CB 0.815 39.322 38.487 0.035 0.000 1.526 138 N HN 0.471 nan 8.380 nan 0.000 0.515 139 N N 4.143 122.827 118.700 -0.027 0.000 3.565 139 N HA 0.042 4.782 4.740 -0.000 0.000 0.139 139 N C -2.440 173.109 175.510 0.064 0.000 1.179 139 N CA -0.710 52.353 53.050 0.022 0.000 1.876 139 N CB 0.698 39.157 38.487 -0.046 0.000 1.640 139 N HN 0.403 nan 8.380 nan 0.000 0.702 140 P HA -0.123 nan 4.420 nan 0.000 0.222 140 P C 0.231 177.466 177.300 -0.108 0.000 1.139 140 P CA 1.121 64.239 63.100 0.030 0.000 0.790 140 P CB -0.197 31.576 31.700 0.121 0.000 0.757 141 F N -2.824 117.148 119.950 0.038 0.000 2.814 141 F HA 0.250 4.777 4.527 -0.000 0.000 0.326 141 F C 1.121 176.994 175.800 0.123 0.000 1.159 141 F CA -0.718 57.322 58.000 0.067 0.000 1.234 141 F CB -0.468 38.571 39.000 0.065 0.000 1.016 141 F HN -0.087 nan 8.300 nan 0.000 0.510 142 H N 0.831 119.967 119.070 0.110 0.000 2.518 142 H HA -0.179 4.377 4.556 -0.000 0.000 0.320 142 H C -0.014 175.363 175.328 0.083 0.000 1.041 142 H CA 0.334 56.422 56.048 0.066 0.000 1.129 142 H CB -1.135 28.643 29.762 0.026 0.000 1.453 142 H HN 0.036 nan 8.280 nan 0.000 0.399 143 V N 2.102 122.151 119.914 0.225 0.000 2.599 143 V HA 0.001 4.121 4.120 -0.000 0.000 0.300 143 V C -1.419 174.753 176.094 0.130 0.000 1.034 143 V CA -0.517 61.881 62.300 0.163 0.000 1.115 143 V CB 0.843 32.732 31.823 0.111 0.000 0.934 143 V HN 0.334 nan 8.190 nan 0.000 0.485 144 P HA 0.003 nan 4.420 nan 0.000 0.264 144 P C 0.916 178.249 177.300 0.054 0.000 1.179 144 P CA -0.024 63.129 63.100 0.088 0.000 0.763 144 P CB 0.346 32.081 31.700 0.058 0.000 0.806 145 I N 2.298 122.895 120.570 0.044 0.000 2.454 145 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 145 I C 1.597 177.729 176.117 0.025 0.000 1.156 145 I CA 1.560 62.877 61.300 0.029 0.000 1.433 145 I CB -1.327 36.686 38.000 0.021 0.000 1.082 145 I HN 0.512 nan 8.210 nan 0.000 0.432 146 E N 0.673 120.885 120.200 0.020 0.000 2.478 146 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 146 E C 1.285 177.885 176.600 -0.001 0.000 1.046 146 E CA 0.517 56.923 56.400 0.010 0.000 0.870 146 E CB -0.016 29.688 29.700 0.007 0.000 0.818 146 E HN 0.605 nan 8.360 nan 0.000 0.527 147 E N 0.351 120.550 120.200 -0.001 0.000 2.489 147 E HA 0.038 4.388 4.350 -0.000 0.000 0.204 147 E C 0.945 177.529 176.600 -0.026 0.000 1.006 147 E CA -0.090 56.291 56.400 -0.032 0.000 0.936 147 E CB 0.451 30.130 29.700 -0.034 0.000 1.002 147 E HN 0.116 nan 8.360 nan 0.000 0.488 148 Q N 1.619 121.440 119.800 0.034 0.000 2.259 148 Q HA 0.047 4.387 4.340 -0.000 0.000 0.228 148 Q C 0.062 176.179 176.000 0.196 0.000 0.909 148 Q CA 0.357 56.228 55.803 0.113 0.000 0.948 148 Q CB -0.044 28.740 28.738 0.076 0.000 1.041 148 Q HN 0.275 nan 8.270 nan 0.000 0.445 149 R N -3.182 117.406 120.500 0.148 0.000 2.747 149 R HA 0.717 5.057 4.340 -0.000 0.000 0.272 149 R C -0.127 176.227 176.300 0.090 0.000 1.032 149 R CA -0.319 55.905 56.100 0.208 0.000 0.896 149 R CB 0.521 30.877 30.300 0.094 0.000 1.253 149 R HN 0.044 nan 8.270 nan 0.000 0.461 150 G N 0.544 109.418 108.800 0.124 0.000 2.548 150 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.208 150 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.208 150 G C -1.486 173.453 174.900 0.065 0.000 1.308 150 G CA -0.277 44.840 45.100 0.028 0.000 0.924 150 G HN 0.664 nan 8.290 nan 0.000 0.540 151 D N 0.321 120.707 120.400 -0.024 0.000 2.458 151 D HA 0.495 5.135 4.640 -0.000 0.000 0.243 151 D C -0.313 175.932 176.300 -0.092 0.000 1.146 151 D CA 1.093 55.089 54.000 -0.006 0.000 0.877 151 D CB 0.413 41.188 40.800 -0.041 0.000 1.176 151 D HN 0.339 nan 8.370 nan 0.000 0.461 152 Y N 0.444 120.680 120.300 -0.107 0.000 2.499 152 Y HA 0.178 4.728 4.550 -0.000 0.000 0.347 152 Y C 0.245 176.080 175.900 -0.108 0.000 0.987 152 Y CA -1.132 56.875 58.100 -0.155 0.000 1.044 152 Y CB 1.585 39.882 38.460 -0.272 0.000 1.245 152 Y HN 0.155 nan 8.280 nan 0.000 0.461 153 D N 1.941 122.389 120.400 0.080 0.000 2.249 153 D HA 0.224 4.864 4.640 -0.000 0.000 0.246 153 D C -0.193 176.205 176.300 0.164 0.000 1.114 153 D CA -0.058 53.990 54.000 0.080 0.000 0.854 153 D CB 1.427 42.255 40.800 0.047 0.000 1.132 153 D HN 0.509 nan 8.370 nan 0.000 0.461 154 L N 3.414 124.695 121.223 0.097 0.000 2.607 154 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 154 L C 1.346 178.217 176.870 0.002 0.000 1.123 154 L CA 0.013 54.931 54.840 0.130 0.000 0.890 154 L CB -0.223 41.931 42.059 0.158 0.000 1.103 154 L HN 0.318 nan 8.230 nan 0.000 0.468 155 N N 0.355 118.992 118.700 -0.105 0.000 2.205 155 N HA 0.360 5.100 4.740 -0.000 0.000 0.201 155 N C 0.253 175.617 175.510 -0.243 0.000 1.128 155 N CA 0.278 53.147 53.050 -0.301 0.000 0.867 155 N CB 1.357 39.765 38.487 -0.131 0.000 0.996 155 N HN 0.199 nan 8.380 nan 0.000 0.503 156 A N 0.680 123.399 122.820 -0.167 0.000 2.427 156 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 156 A C -0.457 176.974 177.584 -0.255 0.000 1.036 156 A CA -0.602 51.260 52.037 -0.293 0.000 0.701 156 A CB 1.364 20.195 19.000 -0.282 0.000 1.250 156 A HN -0.057 nan 8.150 nan 0.000 0.412 157 V N -0.538 119.210 119.914 -0.278 0.000 3.188 157 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 157 V C -0.732 175.256 176.094 -0.177 0.000 1.232 157 V CA -1.137 61.008 62.300 -0.259 0.000 1.043 157 V CB 1.891 33.516 31.823 -0.329 0.000 1.068 157 V HN 0.966 nan 8.190 nan 0.000 0.439 158 R N 1.111 121.550 120.500 -0.101 0.000 2.744 158 R HA 0.769 5.109 4.340 -0.000 0.000 0.279 158 R C -1.398 174.849 176.300 -0.089 0.000 0.977 158 R CA -0.798 55.263 56.100 -0.065 0.000 0.906 158 R CB 2.388 32.691 30.300 0.004 0.000 1.197 158 R HN 0.755 nan 8.270 nan 0.000 0.463 159 L N 1.392 122.536 121.223 -0.131 0.000 2.312 159 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 159 L C -0.324 176.338 176.870 -0.346 0.000 1.070 159 L CA -0.664 54.013 54.840 -0.271 0.000 0.805 159 L CB 1.605 43.462 42.059 -0.337 0.000 1.174 159 L HN 0.582 nan 8.230 nan 0.000 0.434 160 C N 2.865 121.898 119.300 -0.444 0.000 2.561 160 C HA 0.588 5.048 4.460 -0.000 0.000 0.319 160 C C -0.441 174.184 174.990 -0.609 0.000 1.198 160 C CA -0.686 58.140 59.018 -0.320 0.000 1.665 160 C CB 0.933 28.676 27.740 0.003 0.000 2.258 160 C HN 0.663 nan 8.230 nan 0.000 0.493 161 F N 3.412 123.354 119.950 -0.014 0.000 2.449 161 F HA 0.312 4.839 4.527 -0.000 0.000 0.344 161 F C 0.705 176.479 175.800 -0.044 0.000 1.180 161 F CA -0.291 57.687 58.000 -0.036 0.000 1.209 161 F CB 0.649 39.631 39.000 -0.030 0.000 1.440 161 F HN 0.572 nan 8.300 nan 0.000 0.526 162 Q N 1.839 121.676 119.800 0.061 0.000 2.962 162 Q HA 0.107 4.447 4.340 -0.000 0.000 0.251 162 Q C 0.008 176.043 176.000 0.058 0.000 1.380 162 Q CA -0.207 55.598 55.803 0.004 0.000 0.926 162 Q CB 0.706 29.419 28.738 -0.040 0.000 1.704 162 Q HN 0.400 nan 8.270 nan 0.000 0.563 163 V N 2.234 122.199 119.914 0.085 0.000 2.406 163 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 163 V C -0.397 175.710 176.094 0.023 0.000 1.043 163 V CA 0.100 62.453 62.300 0.088 0.000 0.915 163 V CB 1.442 33.328 31.823 0.106 0.000 0.988 163 V HN 0.539 nan 8.190 nan 0.000 0.466 164 T N 6.798 121.362 114.554 0.018 0.000 2.855 164 T HA 0.727 5.077 4.350 -0.000 0.000 0.281 164 T C -0.229 174.448 174.700 -0.039 0.000 1.007 164 T CA -0.020 62.066 62.100 -0.023 0.000 1.009 164 T CB 1.572 70.428 68.868 -0.021 0.000 0.983 164 T HN 1.077 nan 8.240 nan 0.000 0.455 165 V N 0.583 120.432 119.914 -0.108 0.000 3.069 165 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 165 V C -0.720 175.272 176.094 -0.169 0.000 1.369 165 V CA -1.421 60.780 62.300 -0.165 0.000 1.047 165 V CB 1.476 33.039 31.823 -0.434 0.000 1.098 165 V HN 0.594 nan 8.190 nan 0.000 0.473 166 R N 0.648 121.044 120.500 -0.173 0.000 2.574 166 R HA 0.536 4.876 4.340 -0.000 0.000 0.266 166 R C -0.411 175.813 176.300 -0.127 0.000 1.157 166 R CA -0.434 55.630 56.100 -0.060 0.000 1.187 166 R CB -0.044 30.322 30.300 0.109 0.000 1.179 166 R HN 0.913 nan 8.270 nan 0.000 0.600 167 D N -0.048 120.336 120.400 -0.028 0.000 2.588 167 D HA 0.238 4.878 4.640 -0.000 0.000 0.268 167 D C -1.335 174.992 176.300 0.044 0.000 1.176 167 D CA -1.580 52.408 54.000 -0.020 0.000 1.080 167 D CB 1.146 41.939 40.800 -0.011 0.000 1.186 167 D HN 0.130 nan 8.370 nan 0.000 0.619 168 P HA -0.100 nan 4.420 nan 0.000 0.220 168 P C 0.240 177.577 177.300 0.062 0.000 1.144 168 P CA 1.035 64.174 63.100 0.064 0.000 0.800 168 P CB 0.539 32.262 31.700 0.039 0.000 0.772 169 A N -0.054 122.793 122.820 0.046 0.000 2.940 169 A HA 0.614 4.934 4.320 -0.000 0.000 0.210 169 A C 1.516 179.128 177.584 0.047 0.000 2.267 169 A CA 0.666 52.726 52.037 0.039 0.000 1.544 169 A CB -0.519 18.495 19.000 0.024 0.000 1.180 169 A HN 0.176 nan 8.150 nan 0.000 0.403 170 G N -0.393 108.427 108.800 0.033 0.000 5.102 170 G HA2 0.501 4.461 3.960 -0.000 0.000 0.212 170 G HA3 0.501 4.461 3.960 -0.000 0.000 0.212 170 G C -0.365 174.547 174.900 0.020 0.000 0.832 170 G CA -0.264 44.856 45.100 0.034 0.000 0.718 170 G HN 0.303 nan 8.290 nan 0.000 0.506 171 R N 0.336 120.843 120.500 0.012 0.000 2.923 171 R HA 0.630 4.970 4.340 -0.000 0.000 0.252 171 R C -2.397 173.897 176.300 -0.010 0.000 1.130 171 R CA -2.052 54.048 56.100 0.001 0.000 1.043 171 R CB 1.652 31.951 30.300 -0.003 0.000 1.205 171 R HN -0.039 nan 8.270 nan 0.000 0.495 172 P HA 0.043 nan 4.420 nan 0.000 0.244 172 P C -0.763 176.514 177.300 -0.038 0.000 1.769 172 P CA 0.229 63.315 63.100 -0.024 0.000 1.102 172 P CB -0.062 31.627 31.700 -0.018 0.000 1.937 173 L N 4.361 125.548 121.223 -0.059 0.000 2.385 173 L HA 0.159 4.499 4.340 -0.000 0.000 0.285 173 L C -0.441 176.378 176.870 -0.086 0.000 1.125 173 L CA -0.865 53.930 54.840 -0.075 0.000 0.890 173 L CB 0.044 42.041 42.059 -0.104 0.000 1.251 173 L HN 0.059 nan 8.230 nan 0.000 0.445 174 L N 5.934 127.120 121.223 -0.061 0.000 2.331 174 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 174 L C 0.054 176.889 176.870 -0.057 0.000 1.106 174 L CA 0.200 55.007 54.840 -0.056 0.000 0.824 174 L CB 0.520 42.552 42.059 -0.045 0.000 1.142 174 L HN 0.488 nan 8.230 nan 0.000 0.443 175 L N 2.330 123.521 121.223 -0.054 0.000 2.334 175 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 175 L C 0.089 176.935 176.870 -0.041 0.000 1.036 175 L CA -0.207 54.608 54.840 -0.040 0.000 0.807 175 L CB 1.803 43.842 42.059 -0.033 0.000 1.231 175 L HN 0.662 nan 8.230 nan 0.000 0.438 176 T N 6.143 120.674 114.554 -0.038 0.000 2.866 176 T HA 0.093 4.443 4.350 -0.000 0.000 0.293 176 T C -2.167 172.484 174.700 -0.082 0.000 1.005 176 T CA -0.302 61.755 62.100 -0.072 0.000 1.162 176 T CB 0.123 68.965 68.868 -0.043 0.000 0.968 176 T HN 0.459 nan 8.240 nan 0.000 0.530 177 P HA 0.256 nan 4.420 nan 0.000 0.269 177 P C -1.022 176.237 177.300 -0.067 0.000 1.217 177 P CA -0.366 62.626 63.100 -0.180 0.000 0.783 177 P CB 0.430 31.827 31.700 -0.505 0.000 0.898 178 V N -0.879 119.083 119.914 0.080 0.000 2.752 178 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 178 V C -0.802 175.382 176.094 0.150 0.000 1.133 178 V CA -1.020 61.363 62.300 0.138 0.000 0.919 178 V CB 1.560 33.445 31.823 0.103 0.000 1.026 178 V HN 0.194 nan 8.190 nan 0.000 0.429 179 L N 3.408 124.684 121.223 0.088 0.000 2.397 179 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 179 L C 0.946 177.799 176.870 -0.028 0.000 1.148 179 L CA 0.478 55.313 54.840 -0.008 0.000 0.825 179 L CB 1.277 43.245 42.059 -0.152 0.000 1.117 179 L HN 1.104 nan 8.230 nan 0.000 0.456 180 S N 1.912 117.598 115.700 -0.023 0.000 2.554 180 S HA 0.309 4.779 4.470 -0.000 0.000 0.278 180 S C 0.264 174.856 174.600 -0.013 0.000 1.242 180 S CA -0.748 57.452 58.200 -0.002 0.000 1.051 180 S CB 0.707 63.945 63.200 0.063 0.000 0.986 180 S HN 0.521 nan 8.310 nan 0.000 0.502 181 H N 2.127 121.234 119.070 0.061 0.000 3.164 181 H HA 0.025 4.581 4.556 -0.000 0.000 0.340 181 H C -2.127 173.217 175.328 0.027 0.000 1.101 181 H CA -0.058 56.026 56.048 0.060 0.000 1.331 181 H CB -0.526 29.287 29.762 0.086 0.000 1.231 181 H HN 0.509 nan 8.280 nan 0.000 0.602 182 P HA 0.080 nan 4.420 nan 0.000 0.269 182 P C -0.058 177.186 177.300 -0.093 0.000 1.211 182 P CA 0.585 63.635 63.100 -0.084 0.000 0.781 182 P CB 0.565 32.227 31.700 -0.063 0.000 0.877 183 I N 1.367 121.699 120.570 -0.396 0.000 2.656 183 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 183 I C -0.758 175.223 176.117 -0.228 0.000 1.144 183 I CA -0.566 60.688 61.300 -0.078 0.000 1.038 183 I CB 1.613 39.612 38.000 -0.002 0.000 1.244 183 I HN 0.213 nan 8.210 nan 0.000 0.420 184 F N 2.399 122.470 119.950 0.201 0.000 2.563 184 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 184 F C 0.186 176.074 175.800 0.147 0.000 1.076 184 F CA -0.957 57.118 58.000 0.125 0.000 0.921 184 F CB 1.364 40.381 39.000 0.029 0.000 1.209 184 F HN 0.315 nan 8.300 nan 0.000 0.462 185 D N 1.523 121.815 120.400 -0.181 0.000 2.425 185 D HA -0.029 4.611 4.640 -0.000 0.000 0.247 185 D C 0.556 176.856 176.300 0.000 0.000 1.147 185 D CA 0.616 54.377 54.000 -0.399 0.000 0.879 185 D CB 0.710 40.992 40.800 -0.862 0.000 1.179 185 D HN 0.701 nan 8.370 nan 0.000 0.456 186 N N 2.939 121.707 118.700 0.113 0.000 2.333 186 N HA -0.048 4.692 4.740 -0.000 0.000 0.178 186 N C 1.622 177.158 175.510 0.044 0.000 1.018 186 N CA -0.058 53.041 53.050 0.081 0.000 0.882 186 N CB 0.316 38.863 38.487 0.100 0.000 0.984 186 N HN 0.266 nan 8.380 nan 0.000 0.434 187 R N 0.882 121.411 120.500 0.049 0.000 2.080 187 R HA -0.012 4.328 4.340 -0.000 0.000 0.236 187 R C 0.541 176.848 176.300 0.012 0.000 1.137 187 R CA 0.855 56.980 56.100 0.041 0.000 0.943 187 R CB -0.409 29.935 30.300 0.074 0.000 0.846 187 R HN 0.139 nan 8.270 nan 0.000 0.431 188 A N 2.158 124.967 122.820 -0.018 0.000 2.550 188 A HA 0.019 4.339 4.320 -0.000 0.000 0.263 188 A C -1.792 175.786 177.584 -0.011 0.000 1.065 188 A CA -0.686 51.337 52.037 -0.022 0.000 0.786 188 A CB -0.044 18.926 19.000 -0.049 0.000 0.985 188 A HN 0.138 nan 8.150 nan 0.000 0.518 189 P HA -0.111 nan 4.420 nan 0.000 0.234 189 P C 0.483 177.775 177.300 -0.014 0.000 1.162 189 P CA 1.482 64.578 63.100 -0.007 0.000 0.759 189 P CB 0.023 31.720 31.700 -0.005 0.000 0.813 190 N N -3.642 115.048 118.700 -0.017 0.000 2.307 190 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 190 N C 0.106 175.599 175.510 -0.028 0.000 1.322 190 N CA -0.024 53.012 53.050 -0.023 0.000 0.861 190 N CB -0.025 38.452 38.487 -0.017 0.000 1.303 190 N HN -0.188 nan 8.380 nan 0.000 0.498 191 T N -1.139 113.399 114.554 -0.027 0.000 3.046 191 T HA 0.394 4.744 4.350 -0.000 0.000 0.270 191 T C 0.703 175.377 174.700 -0.044 0.000 0.920 191 T CA 0.200 62.288 62.100 -0.021 0.000 0.874 191 T CB 0.865 69.752 68.868 0.031 0.000 1.214 191 T HN 0.451 nan 8.240 nan 0.000 0.536 192 A N 1.747 124.548 122.820 -0.032 0.000 2.327 192 A HA 0.540 4.860 4.320 -0.000 0.000 0.255 192 A C 0.203 177.761 177.584 -0.043 0.000 1.099 192 A CA -0.272 51.753 52.037 -0.020 0.000 0.801 192 A CB 0.156 19.152 19.000 -0.007 0.000 1.062 192 A HN 0.349 nan 8.150 nan 0.000 0.496 193 E N 0.162 120.348 120.200 -0.024 0.000 2.152 193 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 193 E C -1.105 175.481 176.600 -0.022 0.000 1.043 193 E CA -0.328 56.053 56.400 -0.032 0.000 0.839 193 E CB 0.303 29.995 29.700 -0.013 0.000 1.069 193 E HN 0.399 nan 8.360 nan 0.000 0.399 194 L N 5.731 126.935 121.223 -0.031 0.000 2.565 194 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 194 L C -0.166 176.699 176.870 -0.009 0.000 1.137 194 L CA 0.697 55.524 54.840 -0.021 0.000 0.915 194 L CB -0.048 41.995 42.059 -0.027 0.000 1.232 194 L HN 0.479 nan 8.230 nan 0.000 0.473 195 K N 4.077 124.476 120.400 -0.001 0.000 2.221 195 K HA 0.626 4.946 4.320 -0.000 0.000 0.243 195 K C -0.853 175.755 176.600 0.013 0.000 0.968 195 K CA -0.807 55.484 56.287 0.008 0.000 0.846 195 K CB 2.353 34.860 32.500 0.012 0.000 1.141 195 K HN 0.314 nan 8.250 nan 0.000 0.434 196 I N -0.464 120.119 120.570 0.021 0.000 2.464 196 I HA 0.250 4.419 4.170 -0.000 0.000 0.277 196 I C 0.700 176.839 176.117 0.036 0.000 1.040 196 I CA -0.709 60.610 61.300 0.031 0.000 1.153 196 I CB 0.523 38.545 38.000 0.036 0.000 1.274 196 I HN 0.377 nan 8.210 nan 0.000 0.469 197 C N 3.252 122.575 119.300 0.037 0.000 2.450 197 C HA 0.172 4.632 4.460 -0.000 0.000 0.279 197 C C 1.248 176.264 174.990 0.044 0.000 1.335 197 C CA 0.597 59.637 59.018 0.037 0.000 1.749 197 C CB -1.114 26.648 27.740 0.035 0.000 1.963 197 C HN 0.916 nan 8.230 nan 0.000 0.501 198 R N -0.889 119.645 120.500 0.057 0.000 3.466 198 R HA 0.430 4.770 4.340 -0.000 0.000 0.262 198 R C -1.897 174.454 176.300 0.085 0.000 0.997 198 R CA -0.382 55.755 56.100 0.062 0.000 0.978 198 R CB 0.479 30.809 30.300 0.050 0.000 1.256 198 R HN 0.165 nan 8.270 nan 0.000 0.536 199 V N -0.195 119.773 119.914 0.091 0.000 2.962 199 V HA 0.481 4.600 4.120 -0.000 0.000 0.313 199 V C 0.929 177.075 176.094 0.086 0.000 1.099 199 V CA -0.403 61.966 62.300 0.116 0.000 0.971 199 V CB 1.833 33.746 31.823 0.150 0.000 1.028 199 V HN 1.054 nan 8.190 nan 0.000 0.430 200 N N 2.194 120.944 118.700 0.083 0.000 2.131 200 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 200 N C 1.008 176.537 175.510 0.032 0.000 1.055 200 N CA -0.244 52.824 53.050 0.029 0.000 0.853 200 N CB 0.010 38.483 38.487 -0.023 0.000 1.035 200 N HN 0.652 nan 8.380 nan 0.000 0.440 201 R N 0.459 120.986 120.500 0.046 0.000 2.679 201 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 201 R C -0.010 176.367 176.300 0.129 0.000 1.076 201 R CA -0.007 56.135 56.100 0.070 0.000 1.160 201 R CB 0.489 30.846 30.300 0.095 0.000 1.054 201 R HN 0.397 nan 8.270 nan 0.000 0.507 202 N N -0.781 117.978 118.700 0.099 0.000 2.113 202 N HA 0.074 4.814 4.740 -0.000 0.000 0.223 202 N C -1.198 174.251 175.510 -0.101 0.000 1.310 202 N CA 0.220 53.325 53.050 0.092 0.000 0.896 202 N CB 0.839 39.330 38.487 0.007 0.000 1.097 202 N HN 0.557 nan 8.380 nan 0.000 0.507 203 S N -1.506 114.044 115.700 -0.250 0.000 2.705 203 S HA 0.933 5.403 4.470 -0.000 0.000 0.280 203 S C -0.107 174.131 174.600 -0.602 0.000 1.174 203 S CA -0.639 57.103 58.200 -0.762 0.000 0.823 203 S CB 2.491 65.437 63.200 -0.422 0.000 1.162 203 S HN 0.148 nan 8.310 nan 0.000 0.487 204 G N 0.317 108.722 108.800 -0.659 0.000 2.451 204 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 204 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 204 G C -1.020 173.847 174.900 -0.054 0.000 1.427 204 G CA -0.183 44.819 45.100 -0.163 0.000 0.792 204 G HN 1.405 nan 8.290 nan 0.000 0.498 205 S N -1.253 114.512 115.700 0.110 0.000 2.565 205 S HA 0.300 4.770 4.470 -0.000 0.000 0.274 205 S C 1.922 176.708 174.600 0.310 0.000 1.309 205 S CA 0.232 58.523 58.200 0.151 0.000 1.043 205 S CB 0.718 63.983 63.200 0.109 0.000 0.939 205 S HN 2.011 nan 8.310 nan 0.000 0.504 206 C N 3.084 122.529 119.300 0.241 0.000 2.401 206 C HA -0.076 4.384 4.460 -0.000 0.000 0.286 206 C C 2.177 177.283 174.990 0.194 0.000 1.332 206 C CA 0.472 59.608 59.018 0.196 0.000 1.795 206 C CB -1.940 25.839 27.740 0.066 0.000 1.922 206 C HN 0.907 nan 8.230 nan 0.000 0.520 207 L N 1.339 122.666 121.223 0.174 0.000 2.275 207 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 207 L C 1.525 178.510 176.870 0.192 0.000 1.119 207 L CA 1.155 56.082 54.840 0.145 0.000 0.790 207 L CB -0.981 41.142 42.059 0.107 0.000 0.919 207 L HN 0.796 nan 8.230 nan 0.000 0.443 208 G N -1.146 107.824 108.800 0.283 0.000 2.801 208 G HA2 0.010 3.970 3.960 -0.000 0.000 0.686 208 G HA3 0.010 3.970 3.960 -0.000 0.000 0.686 208 G C 0.504 175.526 174.900 0.204 0.000 1.507 208 G CA -0.382 44.908 45.100 0.317 0.000 0.980 208 G HN 0.784 nan 8.290 nan 0.000 0.589 209 G N 0.046 108.956 108.800 0.183 0.000 2.227 209 G HA2 0.004 3.964 3.960 -0.000 0.000 0.168 209 G HA3 0.004 3.964 3.960 -0.000 0.000 0.168 209 G C -0.136 174.820 174.900 0.094 0.000 1.006 209 G CA 0.629 45.801 45.100 0.119 0.000 0.684 209 G HN 1.204 nan 8.290 nan 0.000 0.489 210 D N 1.714 122.184 120.400 0.117 0.000 2.342 210 D HA 0.382 5.022 4.640 -0.000 0.000 0.260 210 D C 0.689 176.994 176.300 0.008 0.000 1.278 210 D CA 0.131 54.181 54.000 0.084 0.000 0.910 210 D CB 0.963 41.849 40.800 0.143 0.000 1.079 210 D HN 0.582 nan 8.370 nan 0.000 0.496 211 E N 2.416 122.617 120.200 0.002 0.000 2.452 211 E HA 0.126 4.476 4.350 -0.000 0.000 0.261 211 E C -0.521 176.034 176.600 -0.074 0.000 0.987 211 E CA 0.136 56.516 56.400 -0.033 0.000 0.926 211 E CB 0.489 30.228 29.700 0.065 0.000 0.934 211 E HN 0.419 nan 8.360 nan 0.000 0.452 212 I N 3.600 124.007 120.570 -0.272 0.000 2.730 212 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 212 I C -1.116 174.952 176.117 -0.083 0.000 1.089 212 I CA -0.974 60.165 61.300 -0.270 0.000 1.041 212 I CB 1.447 39.021 38.000 -0.711 0.000 1.235 212 I HN 0.466 nan 8.210 nan 0.000 0.423 213 F N 5.356 125.188 119.950 -0.197 0.000 2.402 213 F HA 0.501 5.027 4.527 -0.000 0.000 0.355 213 F C -0.291 175.507 175.800 -0.003 0.000 1.123 213 F CA -0.651 57.296 58.000 -0.088 0.000 1.021 213 F CB 1.459 40.422 39.000 -0.063 0.000 1.160 213 F HN 0.148 nan 8.300 nan 0.000 0.451 214 L N 5.499 126.809 121.223 0.144 0.000 2.319 214 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 214 L C -1.289 175.638 176.870 0.095 0.000 1.005 214 L CA -0.397 54.552 54.840 0.182 0.000 0.828 214 L CB 0.751 42.996 42.059 0.311 0.000 1.227 214 L HN 0.467 nan 8.230 nan 0.000 0.415 215 L N 5.492 126.773 121.223 0.096 0.000 2.292 215 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 215 L C -0.157 176.745 176.870 0.052 0.000 1.065 215 L CA -0.530 54.352 54.840 0.070 0.000 0.806 215 L CB 1.194 43.298 42.059 0.075 0.000 1.175 215 L HN 0.804 nan 8.230 nan 0.000 0.431 216 C N -0.160 119.161 119.300 0.035 0.000 3.323 216 C HA 0.569 5.029 4.460 -0.000 0.000 0.324 216 C C -0.420 174.582 174.990 0.019 0.000 1.428 216 C CA -1.085 57.948 59.018 0.024 0.000 1.368 216 C CB 1.730 29.476 27.740 0.009 0.000 1.731 216 C HN 0.656 nan 8.230 nan 0.000 0.455 217 D N 0.951 121.359 120.400 0.014 0.000 2.360 217 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 217 D C -0.086 176.218 176.300 0.006 0.000 1.184 217 D CA 0.216 54.224 54.000 0.012 0.000 0.930 217 D CB 0.613 41.419 40.800 0.011 0.000 1.161 217 D HN 0.669 nan 8.370 nan 0.000 0.447 218 K N 0.330 120.733 120.400 0.005 0.000 2.513 218 K HA 0.061 4.381 4.320 -0.000 0.000 0.275 218 K C -0.481 176.117 176.600 -0.003 0.000 1.025 218 K CA 0.310 56.597 56.287 -0.000 0.000 1.125 218 K CB -0.065 32.435 32.500 0.001 0.000 0.843 218 K HN 0.279 nan 8.250 nan 0.000 0.486 219 V N 1.018 120.929 119.914 -0.005 0.000 3.114 219 V HA 0.373 4.493 4.120 -0.000 0.000 0.308 219 V C -1.326 174.767 176.094 -0.001 0.000 1.168 219 V CA -1.017 61.281 62.300 -0.004 0.000 1.015 219 V CB 2.092 33.913 31.823 -0.003 0.000 1.050 219 V HN 0.736 nan 8.190 nan 0.000 0.433 220 Q N 2.277 122.078 119.800 0.002 0.000 2.400 220 Q HA 0.325 4.665 4.340 -0.000 0.000 0.255 220 Q C 0.734 176.745 176.000 0.019 0.000 1.008 220 Q CA -0.477 55.328 55.803 0.004 0.000 0.841 220 Q CB 1.990 30.726 28.738 -0.003 0.000 1.220 220 Q HN 0.942 nan 8.270 nan 0.000 0.474 221 K N 1.595 122.013 120.400 0.030 0.000 2.107 221 K HA -0.283 4.037 4.320 -0.000 0.000 0.211 221 K C 0.686 177.311 176.600 0.042 0.000 1.049 221 K CA 2.035 58.359 56.287 0.062 0.000 0.927 221 K CB 0.007 32.544 32.500 0.062 0.000 0.714 221 K HN 0.409 nan 8.250 nan 0.000 0.452 222 E N 0.949 121.157 120.200 0.013 0.000 2.204 222 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 222 E C 0.089 176.679 176.600 -0.016 0.000 0.990 222 E CA 1.368 57.764 56.400 -0.007 0.000 0.821 222 E CB -0.001 29.692 29.700 -0.011 0.000 0.750 222 E HN 0.432 nan 8.360 nan 0.000 0.477 223 D N 0.043 120.439 120.400 -0.007 0.000 2.502 223 D HA 0.369 5.009 4.640 -0.000 0.000 0.301 223 D C -1.281 175.015 176.300 -0.006 0.000 1.202 223 D CA -0.151 53.838 54.000 -0.018 0.000 0.878 223 D CB 0.230 41.017 40.800 -0.023 0.000 1.062 223 D HN -0.002 nan 8.370 nan 0.000 0.499 224 I N 0.619 121.195 120.570 0.010 0.000 2.800 224 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 224 I C -1.734 174.429 176.117 0.076 0.000 1.538 224 I CA -0.382 60.940 61.300 0.037 0.000 1.010 224 I CB 1.781 39.822 38.000 0.069 0.000 1.381 224 I HN 0.058 nan 8.210 nan 0.000 0.462 225 E N 5.024 125.257 120.200 0.054 0.000 2.408 225 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 225 E C -1.632 175.001 176.600 0.055 0.000 0.935 225 E CA -0.891 55.551 56.400 0.069 0.000 0.775 225 E CB 3.073 32.752 29.700 -0.036 0.000 1.277 225 E HN 0.288 nan 8.360 nan 0.000 0.455 226 V N 2.232 122.170 119.914 0.040 0.000 2.313 226 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 226 V C -1.094 175.056 176.094 0.094 0.000 1.017 226 V CA -0.731 61.513 62.300 -0.093 0.000 0.823 226 V CB 0.007 31.471 31.823 -0.599 0.000 1.010 226 V HN 0.527 nan 8.190 nan 0.000 0.443 227 Y N 5.402 125.728 120.300 0.043 0.000 2.326 227 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 227 Y C -0.652 175.447 175.900 0.332 0.000 1.023 227 Y CA -1.626 56.536 58.100 0.103 0.000 1.143 227 Y CB 1.177 39.647 38.460 0.016 0.000 1.183 227 Y HN 0.505 nan 8.280 nan 0.000 0.485 228 F N 4.877 124.531 119.950 -0.493 0.000 2.332 228 F HA 0.262 4.789 4.527 -0.000 0.000 0.368 228 F C 0.988 176.341 175.800 -0.745 0.000 1.110 228 F CA -1.077 56.675 58.000 -0.412 0.000 1.087 228 F CB 0.597 39.450 39.000 -0.245 0.000 1.235 228 F HN 0.552 nan 8.300 nan 0.000 0.470 229 T N 0.147 114.507 114.554 -0.324 0.000 5.079 229 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 229 T C 0.676 175.435 174.700 0.098 0.000 0.923 229 T CA 0.015 61.963 62.100 -0.254 0.000 1.458 229 T CB -0.360 68.455 68.868 -0.089 0.000 1.841 229 T HN 1.222 nan 8.240 nan 0.000 0.357 230 G N 1.685 110.582 108.800 0.161 0.000 3.322 230 G HA2 0.084 4.044 3.960 -0.000 0.000 0.686 230 G HA3 0.084 4.044 3.960 -0.000 0.000 0.686 230 G C -3.028 172.029 174.900 0.262 0.000 1.015 230 G CA -0.804 44.466 45.100 0.284 0.000 0.826 230 G HN 0.716 nan 8.290 nan 0.000 0.538 231 P HA 0.188 nan 4.420 nan 0.000 0.252 231 P C 1.371 178.777 177.300 0.177 0.000 1.136 231 P CA 2.532 65.721 63.100 0.148 0.000 0.778 231 P CB 0.091 31.860 31.700 0.116 0.000 0.722 232 G N 1.095 109.978 108.800 0.139 0.000 2.189 232 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 232 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 232 G C -0.413 174.599 174.900 0.187 0.000 0.975 232 G CA -0.080 45.097 45.100 0.129 0.000 0.644 232 G HN 0.551 nan 8.290 nan 0.000 0.537 233 W N 0.773 122.066 121.300 -0.011 0.000 2.785 233 W HA 0.728 5.388 4.660 -0.000 0.000 0.333 233 W C -0.734 175.763 176.519 -0.037 0.000 1.062 233 W CA -1.204 56.107 57.345 -0.058 0.000 1.233 233 W CB 1.397 30.822 29.460 -0.058 0.000 1.413 233 W HN 0.084 nan 8.180 nan 0.000 0.489 234 E N 3.836 123.647 120.200 -0.648 0.000 2.287 234 E HA 0.686 5.036 4.350 -0.000 0.000 0.274 234 E C -1.099 175.040 176.600 -0.769 0.000 0.896 234 E CA -0.636 55.352 56.400 -0.687 0.000 0.788 234 E CB 1.804 31.373 29.700 -0.218 0.000 1.244 234 E HN 0.507 nan 8.360 nan 0.000 0.408 235 A N 2.875 125.176 122.820 -0.865 0.000 2.586 235 A HA 0.791 5.111 4.320 -0.000 0.000 0.290 235 A C -1.449 175.938 177.584 -0.327 0.000 1.086 235 A CA -0.864 50.873 52.037 -0.500 0.000 0.665 235 A CB 1.481 20.178 19.000 -0.505 0.000 1.279 235 A HN 0.507 nan 8.150 nan 0.000 0.423 236 R N -0.337 120.052 120.500 -0.185 0.000 2.807 236 R HA 0.600 4.940 4.340 -0.000 0.000 0.276 236 R C 0.266 176.422 176.300 -0.240 0.000 0.979 236 R CA -0.394 55.608 56.100 -0.162 0.000 0.928 236 R CB 2.033 32.319 30.300 -0.025 0.000 1.191 236 R HN 1.054 nan 8.270 nan 0.000 0.471 237 G N 0.476 109.087 108.800 -0.314 0.000 2.365 237 G HA2 0.083 4.043 3.960 -0.000 0.000 0.249 237 G HA3 0.083 4.043 3.960 -0.000 0.000 0.249 237 G C -0.118 174.854 174.900 0.120 0.000 1.288 237 G CA -0.132 44.916 45.100 -0.087 0.000 0.887 237 G HN 0.355 nan 8.290 nan 0.000 0.524 238 S N 1.675 117.451 115.700 0.127 0.000 2.528 238 S HA 0.677 5.147 4.470 -0.000 0.000 0.277 238 S C -0.468 174.285 174.600 0.255 0.000 1.297 238 S CA -0.520 57.733 58.200 0.088 0.000 1.052 238 S CB -0.319 62.912 63.200 0.053 0.000 0.917 238 S HN 1.095 nan 8.310 nan 0.000 0.492 239 F N 1.434 121.401 119.950 0.028 0.000 2.725 239 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 239 F C -0.566 175.237 175.800 0.005 0.000 1.121 239 F CA -0.931 57.089 58.000 0.034 0.000 0.978 239 F CB 0.266 39.314 39.000 0.080 0.000 1.274 239 F HN 0.490 nan 8.300 nan 0.000 0.440 240 S N 1.552 117.339 115.700 0.145 0.000 2.719 240 S HA 0.407 4.877 4.470 -0.000 0.000 0.285 240 S C 0.479 175.178 174.600 0.164 0.000 1.137 240 S CA -0.479 57.732 58.200 0.018 0.000 1.012 240 S CB 1.562 64.779 63.200 0.029 0.000 1.134 240 S HN 0.880 nan 8.310 nan 0.000 0.544 241 Q N 0.286 120.130 119.800 0.073 0.000 2.016 241 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 241 Q C 2.452 178.527 176.000 0.124 0.000 0.978 241 Q CA 1.374 57.246 55.803 0.115 0.000 0.833 241 Q CB -0.792 27.973 28.738 0.045 0.000 0.895 241 Q HN 0.907 nan 8.270 nan 0.000 0.427 242 A N 1.592 124.462 122.820 0.083 0.000 2.214 242 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 242 A C 1.090 178.721 177.584 0.078 0.000 1.167 242 A CA 1.680 53.759 52.037 0.069 0.000 0.670 242 A CB -0.332 18.700 19.000 0.053 0.000 0.797 242 A HN 0.261 nan 8.150 nan 0.000 0.477 243 D N -0.918 119.551 120.400 0.114 0.000 2.328 243 D HA 0.179 4.819 4.640 -0.000 0.000 0.221 243 D C -0.255 176.042 176.300 -0.005 0.000 1.072 243 D CA 0.272 54.307 54.000 0.060 0.000 0.850 243 D CB 0.386 41.261 40.800 0.125 0.000 0.922 243 D HN 0.162 nan 8.370 nan 0.000 0.516 244 V N 1.615 121.561 119.914 0.053 0.000 2.311 244 V HA 0.099 4.219 4.120 -0.000 0.000 0.275 244 V C -0.185 175.938 176.094 0.048 0.000 1.022 244 V CA -0.798 61.511 62.300 0.016 0.000 0.830 244 V CB 0.872 32.731 31.823 0.059 0.000 1.012 244 V HN 0.079 nan 8.190 nan 0.000 0.452 245 H N 5.576 124.610 119.070 -0.060 0.000 2.646 245 H HA 0.412 4.968 4.556 -0.000 0.000 0.325 245 H C 0.787 176.103 175.328 -0.020 0.000 1.075 245 H CA -0.397 55.630 56.048 -0.035 0.000 1.421 245 H CB 0.426 30.162 29.762 -0.043 0.000 1.461 245 H HN 0.470 nan 8.280 nan 0.000 0.525 246 R N 3.381 123.605 120.500 -0.461 0.000 3.013 246 R HA -0.298 4.042 4.340 -0.000 0.000 0.232 246 R C 0.150 176.377 176.300 -0.121 0.000 0.854 246 R CA 1.142 57.057 56.100 -0.308 0.000 0.580 246 R CB -1.931 28.130 30.300 -0.399 0.000 1.030 246 R HN 0.973 nan 8.270 nan 0.000 0.489 247 Q N -2.912 116.845 119.800 -0.071 0.000 2.346 247 Q HA -0.285 4.055 4.340 -0.000 0.000 0.302 247 Q C 0.267 176.259 176.000 -0.014 0.000 1.196 247 Q CA 1.298 57.084 55.803 -0.028 0.000 0.929 247 Q CB -1.673 27.052 28.738 -0.023 0.000 1.245 247 Q HN 0.321 nan 8.270 nan 0.000 0.502 248 V N -1.526 118.388 119.914 0.001 0.000 3.265 248 V HA 0.650 4.770 4.120 -0.000 0.000 0.346 248 V C -0.431 175.688 176.094 0.042 0.000 1.447 248 V CA 0.468 62.781 62.300 0.021 0.000 1.179 248 V CB 1.032 32.871 31.823 0.026 0.000 1.103 248 V HN 0.637 nan 8.190 nan 0.000 0.530 249 A N 0.814 123.652 122.820 0.031 0.000 2.565 249 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 249 A C -1.467 176.074 177.584 -0.071 0.000 1.062 249 A CA -0.367 51.675 52.037 0.008 0.000 0.723 249 A CB 1.295 20.327 19.000 0.052 0.000 1.282 249 A HN 0.253 nan 8.150 nan 0.000 0.400 250 I N 1.326 121.811 120.570 -0.142 0.000 2.608 250 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 250 I C -0.630 175.306 176.117 -0.302 0.000 1.049 250 I CA -1.206 59.924 61.300 -0.284 0.000 1.063 250 I CB 2.264 40.001 38.000 -0.438 0.000 1.248 250 I HN 0.447 nan 8.210 nan 0.000 0.424 251 V N 7.104 126.780 119.914 -0.396 0.000 2.289 251 V HA 0.480 4.600 4.120 -0.000 0.000 0.272 251 V C -0.807 175.172 176.094 -0.193 0.000 1.026 251 V CA -0.311 61.695 62.300 -0.491 0.000 0.807 251 V CB 0.272 31.644 31.823 -0.752 0.000 1.044 251 V HN 0.580 nan 8.190 nan 0.000 0.443 252 F N 4.383 124.178 119.950 -0.259 0.000 2.509 252 F HA 0.941 5.468 4.527 0.000 0.000 0.334 252 F C -0.089 175.717 175.800 0.011 0.000 1.060 252 F CA -1.386 56.576 58.000 -0.063 0.000 0.997 252 F CB 1.004 39.967 39.000 -0.062 0.000 1.271 252 F HN 0.464 nan 8.300 nan 0.000 0.488 253 R N 0.048 120.647 120.500 0.165 0.000 2.393 253 R HA 0.431 4.771 4.340 -0.000 0.000 0.310 253 R C -0.823 175.539 176.300 0.103 0.000 0.968 253 R CA -0.579 55.547 56.100 0.044 0.000 0.867 253 R CB 0.802 31.151 30.300 0.082 0.000 1.124 253 R HN 0.713 nan 8.270 nan 0.000 0.450 254 T N 5.978 120.548 114.554 0.027 0.000 2.934 254 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 254 T C -2.008 172.782 174.700 0.150 0.000 1.042 254 T CA -0.288 61.854 62.100 0.070 0.000 1.145 254 T CB 0.408 69.371 68.868 0.157 0.000 0.982 254 T HN 0.587 nan 8.240 nan 0.000 0.544 255 P HA 0.306 nan 4.420 nan 0.000 0.284 255 P C -2.852 174.742 177.300 0.490 0.000 1.253 255 P CA -2.217 61.019 63.100 0.227 0.000 0.800 255 P CB 0.280 32.011 31.700 0.050 0.000 0.961 256 P HA 0.000 nan 4.420 nan 0.000 0.262 256 P C -0.186 177.277 177.300 0.272 0.000 1.199 256 P CA 0.434 63.706 63.100 0.286 0.000 0.763 256 P CB -0.200 31.607 31.700 0.179 0.000 0.790 257 Y N 4.176 124.374 120.300 -0.171 0.000 2.330 257 Y HA 0.236 4.786 4.550 -0.000 0.000 0.341 257 Y C 1.701 177.340 175.900 -0.436 0.000 1.278 257 Y CA 0.103 57.704 58.100 -0.832 0.000 1.453 257 Y CB 0.527 38.216 38.460 -1.284 0.000 1.342 257 Y HN 0.510 nan 8.280 nan 0.000 0.590 258 A N 1.651 123.256 122.820 -2.025 0.000 1.940 258 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 258 A C 0.671 177.987 177.584 -0.446 0.000 1.176 258 A CA 1.827 53.262 52.037 -1.003 0.000 0.631 258 A CB -0.570 17.801 19.000 -1.048 0.000 0.814 258 A HN 0.707 nan 8.150 nan 0.000 0.446 259 D N -1.008 119.286 120.400 -0.177 0.000 2.443 259 D HA 0.387 5.027 4.640 -0.000 0.000 0.221 259 D C -2.117 174.230 176.300 0.078 0.000 1.097 259 D CA -2.200 51.844 54.000 0.074 0.000 0.865 259 D CB 1.165 42.069 40.800 0.174 0.000 1.034 259 D HN 0.035 nan 8.370 nan 0.000 0.511 260 P HA 0.016 nan 4.420 nan 0.000 0.236 260 P C -0.469 176.850 177.300 0.031 0.000 1.172 260 P CA 0.496 63.615 63.100 0.032 0.000 0.759 260 P CB 0.425 32.137 31.700 0.021 0.000 0.843 261 S N -0.870 114.846 115.700 0.027 0.000 2.539 261 S HA 0.217 4.687 4.470 -0.000 0.000 0.185 261 S C -0.200 174.404 174.600 0.007 0.000 1.181 261 S CA -0.576 57.633 58.200 0.016 0.000 1.216 261 S CB -0.223 62.984 63.200 0.012 0.000 1.476 261 S HN -0.028 nan 8.310 nan 0.000 0.395 262 L N 2.495 123.718 121.223 -0.001 0.000 2.461 262 L HA 0.304 4.644 4.340 -0.000 0.000 0.259 262 L C 0.930 177.779 176.870 -0.034 0.000 1.248 262 L CA 1.010 55.830 54.840 -0.034 0.000 0.823 262 L CB 0.377 42.379 42.059 -0.095 0.000 1.111 262 L HN 0.592 nan 8.230 nan 0.000 0.516 263 Q N 1.145 120.916 119.800 -0.048 0.000 2.028 263 Q HA 0.681 5.021 4.340 -0.000 0.000 0.207 263 Q C -0.645 175.326 176.000 -0.048 0.000 0.776 263 Q CA 0.015 55.794 55.803 -0.039 0.000 1.015 263 Q CB 0.471 29.193 28.738 -0.027 0.000 1.215 263 Q HN 0.783 nan 8.270 nan 0.000 0.445 264 A N 1.504 124.284 122.820 -0.068 0.000 2.549 264 A HA 0.579 4.899 4.320 -0.000 0.000 0.291 264 A C -3.019 174.508 177.584 -0.096 0.000 1.034 264 A CA -1.219 50.776 52.037 -0.070 0.000 0.655 264 A CB 0.629 19.594 19.000 -0.058 0.000 1.299 264 A HN 0.058 nan 8.150 nan 0.000 0.427 265 P HA 0.178 nan 4.420 nan 0.000 0.262 265 P C -0.315 176.916 177.300 -0.116 0.000 1.199 265 P CA 0.524 63.559 63.100 -0.108 0.000 0.763 265 P CB 0.976 32.620 31.700 -0.092 0.000 0.790 266 V N 6.235 126.059 119.914 -0.150 0.000 2.233 266 V HA 0.168 4.288 4.120 -0.000 0.000 0.261 266 V C 0.841 176.876 176.094 -0.098 0.000 1.076 266 V CA -1.096 61.105 62.300 -0.165 0.000 1.001 266 V CB -0.500 31.117 31.823 -0.343 0.000 1.206 266 V HN 0.475 nan 8.190 nan 0.000 0.468 267 R N 4.036 124.498 120.500 -0.063 0.000 2.507 267 R HA 0.259 4.599 4.340 -0.000 0.000 0.341 267 R C 0.099 176.423 176.300 0.041 0.000 0.960 267 R CA 0.229 56.314 56.100 -0.026 0.000 1.032 267 R CB -0.116 30.163 30.300 -0.034 0.000 0.933 267 R HN 0.530 nan 8.270 nan 0.000 0.418 268 V N -0.005 119.986 119.914 0.129 0.000 3.553 268 V HA 0.608 4.728 4.120 -0.000 0.000 0.287 268 V C 0.092 176.265 176.094 0.132 0.000 1.111 268 V CA -0.953 61.470 62.300 0.206 0.000 0.950 268 V CB 1.777 33.868 31.823 0.446 0.000 1.243 268 V HN 0.657 nan 8.190 nan 0.000 0.443 269 S N 0.859 116.619 115.700 0.101 0.000 2.526 269 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 269 S C -0.734 173.760 174.600 -0.177 0.000 1.092 269 S CA -0.560 57.632 58.200 -0.014 0.000 0.980 269 S CB 1.333 64.541 63.200 0.014 0.000 1.048 269 S HN 0.945 nan 8.310 nan 0.000 0.483 270 M N 4.422 123.882 119.600 -0.234 0.000 2.321 270 M HA 0.517 4.997 4.480 -0.000 0.000 0.315 270 M C -1.591 174.670 176.300 -0.065 0.000 1.052 270 M CA -0.294 54.800 55.300 -0.344 0.000 0.936 270 M CB 1.208 33.465 32.600 -0.572 0.000 1.639 270 M HN 0.770 nan 8.290 nan 0.000 0.433 271 Q N 3.593 123.416 119.800 0.039 0.000 2.391 271 Q HA 0.442 4.782 4.340 -0.000 0.000 0.279 271 Q C -1.943 174.112 176.000 0.092 0.000 1.028 271 Q CA -1.164 54.680 55.803 0.067 0.000 0.836 271 Q CB 1.936 30.719 28.738 0.075 0.000 1.414 271 Q HN 0.622 nan 8.270 nan 0.000 0.397 272 L N 2.175 123.423 121.223 0.041 0.000 2.410 272 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 272 L C -0.043 176.838 176.870 0.019 0.000 1.152 272 L CA 0.771 55.619 54.840 0.013 0.000 0.855 272 L CB 0.667 42.722 42.059 -0.006 0.000 1.129 272 L HN 0.774 nan 8.230 nan 0.000 0.463 273 R N 3.641 124.143 120.500 0.004 0.000 2.686 273 R HA 0.572 4.912 4.340 -0.000 0.000 0.286 273 R C -0.851 175.414 176.300 -0.058 0.000 0.969 273 R CA -0.823 55.250 56.100 -0.045 0.000 0.898 273 R CB 1.097 31.328 30.300 -0.116 0.000 1.183 273 R HN 0.619 nan 8.270 nan 0.000 0.456 274 R N 5.628 126.084 120.500 -0.073 0.000 2.272 274 R HA 0.309 4.649 4.340 -0.000 0.000 0.323 274 R C -2.130 174.119 176.300 -0.085 0.000 1.002 274 R CA -2.028 54.032 56.100 -0.067 0.000 0.900 274 R CB 1.206 31.470 30.300 -0.060 0.000 1.151 274 R HN 0.496 nan 8.270 nan 0.000 0.507 275 P HA -0.332 nan 4.420 nan 0.000 0.214 275 P C 1.083 178.337 177.300 -0.078 0.000 1.164 275 P CA 2.296 65.340 63.100 -0.094 0.000 0.942 275 P CB 0.130 31.780 31.700 -0.085 0.000 0.791 276 S N -0.368 115.296 115.700 -0.061 0.000 2.492 276 S HA -0.316 4.153 4.470 -0.000 0.000 0.234 276 S C 1.867 176.435 174.600 -0.052 0.000 1.050 276 S CA 2.249 60.419 58.200 -0.050 0.000 1.203 276 S CB -1.945 61.231 63.200 -0.039 0.000 1.161 276 S HN 0.071 nan 8.310 nan 0.000 0.417 277 D N 0.791 121.158 120.400 -0.056 0.000 2.239 277 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 277 D C 1.049 177.304 176.300 -0.075 0.000 0.993 277 D CA 1.099 55.059 54.000 -0.067 0.000 0.874 277 D CB -0.272 40.474 40.800 -0.090 0.000 0.922 277 D HN 0.512 nan 8.370 nan 0.000 0.464 278 R N -1.026 119.425 120.500 -0.082 0.000 3.878 278 R HA -0.143 4.197 4.340 -0.000 0.000 0.330 278 R C -0.731 175.512 176.300 -0.095 0.000 1.186 278 R CA 0.511 56.555 56.100 -0.093 0.000 0.885 278 R CB -1.359 28.896 30.300 -0.076 0.000 1.377 278 R HN 0.231 nan 8.270 nan 0.000 0.523 279 E N 0.728 120.871 120.200 -0.096 0.000 2.277 279 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 279 E C -0.041 176.515 176.600 -0.074 0.000 1.022 279 E CA -0.433 55.912 56.400 -0.092 0.000 0.853 279 E CB 1.033 30.667 29.700 -0.110 0.000 1.086 279 E HN 0.032 nan 8.360 nan 0.000 0.397 280 L N 2.245 123.437 121.223 -0.052 0.000 2.356 280 L HA 0.206 4.546 4.340 -0.000 0.000 0.277 280 L C 0.647 177.513 176.870 -0.007 0.000 0.996 280 L CA -0.486 54.343 54.840 -0.018 0.000 0.822 280 L CB 1.494 43.560 42.059 0.011 0.000 1.256 280 L HN 0.554 nan 8.230 nan 0.000 0.413 281 S N 2.722 118.424 115.700 0.004 0.000 2.587 281 S HA 0.202 4.672 4.470 -0.000 0.000 0.260 281 S C 0.381 174.990 174.600 0.016 0.000 1.353 281 S CA -0.522 57.681 58.200 0.005 0.000 0.995 281 S CB 1.020 64.226 63.200 0.009 0.000 0.912 281 S HN 0.539 nan 8.310 nan 0.000 0.568 282 E N 1.843 122.051 120.200 0.013 0.000 2.447 282 E HA 0.131 4.481 4.350 -0.000 0.000 0.259 282 E C -2.027 174.587 176.600 0.023 0.000 1.196 282 E CA -0.845 55.565 56.400 0.017 0.000 0.995 282 E CB -0.175 29.535 29.700 0.015 0.000 0.974 282 E HN 0.571 nan 8.360 nan 0.000 0.465 283 P HA 0.278 nan 4.420 nan 0.000 0.290 283 P C -0.969 176.341 177.300 0.017 0.000 1.275 283 P CA -0.366 62.747 63.100 0.021 0.000 0.841 283 P CB 1.153 32.868 31.700 0.024 0.000 1.042 284 M N 2.204 121.810 119.600 0.009 0.000 2.386 284 M HA 0.269 4.749 4.480 -0.000 0.000 0.293 284 M C -0.365 175.940 176.300 0.008 0.000 1.120 284 M CA -0.593 54.716 55.300 0.016 0.000 0.909 284 M CB 2.204 34.822 32.600 0.030 0.000 1.661 284 M HN 0.236 nan 8.290 nan 0.000 0.452 285 E N 3.552 123.767 120.200 0.025 0.000 2.331 285 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 285 E C -1.631 175.019 176.600 0.083 0.000 1.036 285 E CA -0.218 56.202 56.400 0.033 0.000 0.864 285 E CB 1.355 31.065 29.700 0.016 0.000 1.035 285 E HN 0.669 nan 8.360 nan 0.000 0.408 286 F N 1.685 121.558 119.950 -0.129 0.000 2.716 286 F HA 0.196 4.723 4.527 -0.000 0.000 0.354 286 F C -0.542 175.153 175.800 -0.175 0.000 1.168 286 F CA -0.623 57.272 58.000 -0.175 0.000 1.045 286 F CB 1.339 40.166 39.000 -0.289 0.000 1.311 286 F HN 0.314 nan 8.300 nan 0.000 0.477 287 Q N 5.141 124.646 119.800 -0.491 0.000 2.262 287 Q HA 0.046 4.386 4.340 -0.000 0.000 0.272 287 Q C -1.360 174.228 176.000 -0.687 0.000 1.076 287 Q CA 0.193 55.734 55.803 -0.436 0.000 0.905 287 Q CB 0.755 29.321 28.738 -0.286 0.000 1.182 287 Q HN 0.600 nan 8.270 nan 0.000 0.390 288 Y N 3.172 123.204 120.300 -0.445 0.000 2.477 288 Y HA 0.099 4.649 4.550 0.000 0.000 0.349 288 Y C -0.207 175.511 175.900 -0.305 0.000 0.977 288 Y CA -0.354 57.514 58.100 -0.387 0.000 1.214 288 Y CB 0.333 38.572 38.460 -0.368 0.000 1.124 288 Y HN 0.461 nan 8.280 nan 0.000 0.521 289 L N 6.816 127.966 121.223 -0.121 0.000 2.448 289 L HA 0.500 4.840 4.340 -0.000 0.000 0.258 289 L C -2.121 174.722 176.870 -0.044 0.000 1.104 289 L CA -2.756 52.027 54.840 -0.094 0.000 0.800 289 L CB 0.176 42.171 42.059 -0.107 0.000 1.241 289 L HN 0.384 nan 8.230 nan 0.000 0.472 290 P HA 0.254 nan 4.420 nan 0.000 0.288 290 P C -1.034 176.262 177.300 -0.007 0.000 1.267 290 P CA -0.263 62.822 63.100 -0.026 0.000 0.815 290 P CB 1.080 32.760 31.700 -0.034 0.000 0.989 291 D N 0.000 120.406 120.400 0.010 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.010 54.000 0.017 0.000 0.868 291 D CB 0.000 40.804 40.800 0.007 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683