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 1bda_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGLRQYSQPQ FXXXRIKGGL FADIASHPWQ AAIFAKGERF LcGGILISSc DATA SEQUENCE WILSAAHcFP PHHLTVILGR TYRVVPGEEE QKFEVEKYIV HKEFDDDTYD DATA SEQUENCE NDIALLQLKR cAQESSVVRT VcLPPADLQL PDWTEcELSG YGKHEALSPF DATA SEQUENCE YSERLKEAHV RLYPSSRcQH LLNRTVTDNM LcAGDNLHDA cQGDSGGPLV DATA SEQUENCE cLNDGRMTLV GIISWGLXGc QKDVPGVYTK VTNYLDWIRD NMRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.054 174.090 -0.059 0.000 1.270 1 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 1 c CB 0.000 42.473 42.510 -0.061 0.000 2.134 2 G N -0.076 108.599 108.800 -0.208 0.000 2.212 2 G HA2 -0.443 nan 3.960 nan 0.000 0.267 2 G HA3 -0.443 nan 3.960 nan 0.000 0.267 2 G C -0.809 174.089 174.900 -0.003 0.000 1.002 2 G CA 1.279 46.185 45.100 -0.324 0.000 0.729 2 G HN 0.245 8.375 8.290 -0.267 0.000 0.517 3 L N -1.706 119.621 121.223 0.173 0.000 2.360 3 L HA 0.230 nan 4.340 nan 0.000 0.271 3 L C -1.722 175.376 176.870 0.381 0.000 1.057 3 L CA -1.090 53.884 54.840 0.225 0.000 0.803 3 L CB 1.408 43.552 42.059 0.142 0.000 1.207 3 L HN -0.256 8.028 8.230 0.173 0.050 0.445 4 R N -3.214 117.434 120.500 0.248 0.000 2.579 4 R HA 0.208 nan 4.340 nan 0.000 0.260 4 R C -1.050 175.310 176.300 0.101 0.000 1.103 4 R CA -0.930 55.267 56.100 0.161 0.000 0.942 4 R CB 2.080 32.462 30.300 0.137 0.000 1.251 4 R HN -0.010 8.370 8.270 0.183 0.000 0.450 5 Q N 4.172 124.004 119.800 0.053 0.000 2.553 5 Q HA 0.075 nan 4.340 nan 0.000 0.221 5 Q C -0.779 175.258 176.000 0.061 0.000 1.219 5 Q CA -0.924 54.909 55.803 0.050 0.000 0.955 5 Q CB -0.588 28.160 28.738 0.017 0.000 1.399 5 Q HN 0.532 8.812 8.270 0.016 0.000 0.551 6 Y N 5.237 125.504 120.300 -0.056 0.000 2.335 6 Y HA -0.173 nan 4.550 nan 0.000 0.348 6 Y C -0.891 174.974 175.900 -0.058 0.000 1.280 6 Y CA 0.725 58.778 58.100 -0.078 0.000 1.504 6 Y CB 0.796 39.233 38.460 -0.038 0.000 1.366 6 Y HN -0.445 7.960 8.280 0.208 0.000 0.621 7 S N 1.421 116.668 115.700 -0.756 0.000 2.543 7 S HA 0.114 nan 4.470 nan 0.000 0.271 7 S C -1.888 172.250 174.600 -0.770 0.000 1.148 7 S CA -0.714 57.164 58.200 -0.537 0.000 0.914 7 S CB 2.625 65.631 63.200 -0.323 0.000 1.096 7 S HN 0.126 7.443 8.310 -1.656 0.000 0.471 8 Q N 3.045 122.607 119.800 -0.396 0.000 2.244 8 Q HA 0.049 nan 4.340 nan 0.000 0.278 8 Q C -1.649 174.245 176.000 -0.176 0.000 1.093 8 Q CA -1.447 54.211 55.803 -0.242 0.000 0.916 8 Q CB -0.107 28.576 28.738 -0.091 0.000 1.159 8 Q HN 0.216 8.332 8.270 -0.256 0.000 0.384 9 P HA -0.089 nan 4.420 nan 0.000 0.267 9 P C -1.005 176.320 177.300 0.042 0.000 1.328 9 P CA 0.174 63.275 63.100 0.002 0.000 0.990 9 P CB -0.300 31.451 31.700 0.085 0.000 1.168 10 Q N 3.977 123.763 119.800 -0.024 0.000 2.639 10 Q HA -0.013 nan 4.340 nan 0.000 0.301 10 Q C -1.164 174.761 176.000 -0.125 0.000 1.029 10 Q CA 0.272 56.015 55.803 -0.099 0.000 0.936 10 Q CB -0.792 27.817 28.738 -0.215 0.000 1.354 10 Q HN 0.197 8.432 8.270 -0.058 0.000 0.417 16 I N -0.332 120.110 120.570 -0.213 0.000 3.095 16 I HA 0.205 nan 4.170 nan 0.000 0.310 16 I C -1.550 174.413 176.117 -0.257 0.000 1.196 16 I CA -1.211 59.858 61.300 -0.386 0.000 0.985 16 I CB 4.376 41.902 38.000 -0.790 0.000 1.250 16 I HN 0.152 8.255 8.210 -0.178 0.000 0.446 17 K N 3.993 124.241 120.400 -0.253 0.000 2.338 17 K HA -0.279 nan 4.320 nan 0.000 0.290 17 K C 0.351 176.887 176.600 -0.107 0.000 1.069 17 K CA 0.907 57.126 56.287 -0.114 0.000 0.941 17 K CB -0.799 31.661 32.500 -0.066 0.000 1.023 17 K HN 0.480 8.528 8.250 -0.337 0.000 0.477 18 G N 3.386 112.163 108.800 -0.038 0.000 2.192 18 G HA2 -0.256 nan 3.960 nan 0.000 0.193 18 G HA3 -0.256 nan 3.960 nan 0.000 0.193 18 G C -1.147 173.665 174.900 -0.146 0.000 0.999 18 G CA -0.396 44.688 45.100 -0.026 0.000 0.659 18 G HN 0.066 8.628 8.290 0.020 -0.260 0.503 19 G N -1.352 107.274 108.800 -0.290 0.000 2.579 19 G HA2 0.234 nan 3.960 nan 0.000 0.080 19 G HA3 0.234 nan 3.960 nan 0.000 0.080 19 G C -3.242 171.346 174.900 -0.519 0.000 1.040 19 G CA 0.752 45.427 45.100 -0.710 0.000 1.118 19 G HN -0.536 7.646 8.290 -0.180 0.000 0.485 20 L N -2.005 118.947 121.223 -0.452 0.000 2.703 20 L HA 0.513 nan 4.340 nan 0.000 0.257 20 L C -2.187 174.552 176.870 -0.219 0.000 0.923 20 L CA 0.210 54.882 54.840 -0.279 0.000 0.936 20 L CB 3.144 45.127 42.059 -0.127 0.000 1.482 20 L HN -0.361 7.591 8.230 -0.463 0.000 0.432 21 F N 4.714 124.684 119.950 0.033 0.000 2.629 21 F HA 0.081 nan 4.527 nan 0.000 0.369 21 F C -0.588 175.248 175.800 0.060 0.000 1.125 21 F CA 1.666 59.707 58.000 0.067 0.000 1.330 21 F CB 0.369 39.459 39.000 0.150 0.000 1.071 21 F HN 0.018 8.199 8.300 -0.052 0.088 0.595 22 A N 4.257 127.225 122.820 0.247 0.000 2.520 22 A HA 0.233 nan 4.320 nan 0.000 0.298 22 A C -2.204 175.412 177.584 0.054 0.000 1.051 22 A CA -1.118 50.996 52.037 0.128 0.000 0.690 22 A CB 3.203 22.306 19.000 0.171 0.000 1.281 22 A HN 0.512 8.831 8.150 0.283 0.000 0.402 23 D N 0.863 121.243 120.400 -0.034 0.000 2.350 23 D HA 0.073 nan 4.640 nan 0.000 0.249 23 D C 1.264 177.506 176.300 -0.097 0.000 1.119 23 D CA -0.306 53.644 54.000 -0.084 0.000 0.886 23 D CB 1.756 42.493 40.800 -0.105 0.000 1.195 23 D HN 0.246 8.579 8.370 -0.062 0.000 0.437 24 I N 7.214 127.738 120.570 -0.077 0.000 2.315 24 I HA -0.444 nan 4.170 nan 0.000 0.251 24 I C 0.820 176.845 176.117 -0.154 0.000 1.125 24 I CA 2.369 63.625 61.300 -0.072 0.000 1.392 24 I CB 0.213 38.204 38.000 -0.015 0.000 1.065 24 I HN -0.166 7.996 8.210 -0.080 0.000 0.424 25 A N -0.639 122.099 122.820 -0.136 0.000 2.032 25 A HA -0.347 nan 4.320 nan 0.000 0.221 25 A C 1.738 179.179 177.584 -0.239 0.000 1.165 25 A CA 3.110 55.060 52.037 -0.146 0.000 0.645 25 A CB -1.076 17.868 19.000 -0.093 0.000 0.807 25 A HN -0.041 8.324 8.150 -0.106 -0.278 0.453 26 S N -4.387 111.120 115.700 -0.322 0.000 2.481 26 S HA -0.142 nan 4.470 nan 0.000 0.231 26 S C -0.458 173.548 174.600 -0.990 0.000 0.996 26 S CA 2.715 60.635 58.200 -0.468 0.000 0.942 26 S CB 0.472 63.401 63.200 -0.451 0.000 0.768 26 S HN -0.127 7.870 8.310 -0.274 0.149 0.520 27 H N -1.864 116.911 119.070 -0.493 0.000 2.695 27 H HA 0.507 nan 4.556 nan 0.000 0.222 27 H C -2.127 172.612 175.328 -0.982 0.000 1.412 27 H CA -2.435 52.992 56.048 -1.036 0.000 1.347 27 H CB 0.204 29.620 29.762 -0.577 0.000 1.858 27 H HN 0.042 7.811 8.280 -0.537 0.188 0.519 28 P HA -0.096 nan 4.420 nan 0.000 0.234 28 P C -0.053 177.230 177.300 -0.028 0.000 1.162 28 P CA 1.694 64.623 63.100 -0.285 0.000 0.759 28 P CB -0.450 31.175 31.700 -0.125 0.000 0.813 29 W N -5.445 115.925 121.300 0.117 0.000 3.127 29 W HA 0.372 nan 4.660 nan 0.000 0.344 29 W C -1.327 175.249 176.519 0.096 0.000 1.151 29 W CA -2.847 54.560 57.345 0.103 0.000 1.765 29 W CB -1.071 28.444 29.460 0.092 0.000 1.085 29 W HN -0.574 6.872 8.180 -1.033 0.114 0.596 30 Q N 2.982 122.836 119.800 0.089 0.000 2.373 30 Q HA 0.117 nan 4.340 nan 0.000 0.255 30 Q C -1.862 174.220 176.000 0.135 0.000 0.980 30 Q CA 0.037 55.888 55.803 0.079 0.000 0.882 30 Q CB 1.103 29.803 28.738 -0.062 0.000 1.249 30 Q HN -0.132 7.907 8.270 -0.123 0.158 0.438 31 A N 2.710 125.618 122.820 0.146 0.000 2.455 31 A HA 0.651 nan 4.320 nan 0.000 0.300 31 A C -2.565 175.121 177.584 0.169 0.000 1.040 31 A CA -1.457 50.677 52.037 0.163 0.000 0.697 31 A CB 3.783 22.863 19.000 0.133 0.000 1.265 31 A HN -0.064 8.156 8.150 0.116 0.000 0.407 32 A N 2.393 125.304 122.820 0.151 0.000 2.288 32 A HA 0.877 nan 4.320 nan 0.000 0.320 32 A C -1.931 175.387 177.584 -0.445 0.000 1.217 32 A CA -1.986 50.029 52.037 -0.037 0.000 0.840 32 A CB 1.439 20.385 19.000 -0.091 0.000 1.179 32 A HN 0.467 8.707 8.150 0.150 0.000 0.504 33 I N 2.886 123.062 120.570 -0.658 0.000 2.328 33 I HA 0.560 nan 4.170 nan 0.000 0.287 33 I C -1.462 174.236 176.117 -0.698 0.000 1.012 33 I CA -1.105 59.887 61.300 -0.513 0.000 1.195 33 I CB 0.798 38.605 38.000 -0.321 0.000 1.350 33 I HN 0.883 8.638 8.210 -0.758 0.000 0.464 34 F N 8.216 128.085 119.950 -0.134 0.000 2.408 34 F HA 0.473 nan 4.527 nan 0.000 0.344 34 F C -1.457 174.294 175.800 -0.083 0.000 1.112 34 F CA -1.714 56.219 58.000 -0.111 0.000 1.096 34 F CB 1.495 40.472 39.000 -0.038 0.000 1.129 34 F HN 0.649 8.888 8.300 -0.102 0.000 0.486 35 A N 3.433 126.316 122.820 0.104 0.000 2.291 35 A HA 0.545 nan 4.320 nan 0.000 0.311 35 A C -1.527 176.080 177.584 0.038 0.000 1.224 35 A CA -1.465 50.602 52.037 0.049 0.000 0.821 35 A CB 1.024 20.022 19.000 -0.005 0.000 1.172 35 A HN 0.640 8.873 8.150 0.137 0.000 0.494 36 K N 4.926 125.310 120.400 -0.026 0.000 2.154 36 K HA 0.055 nan 4.320 nan 0.000 0.264 36 K C 1.191 177.645 176.600 -0.243 0.000 1.008 36 K CA -0.722 55.470 56.287 -0.159 0.000 0.937 36 K CB 0.875 33.214 32.500 -0.268 0.000 1.002 36 K HN 0.625 8.760 8.250 -0.002 0.114 0.469 37 G N 1.189 109.956 108.800 -0.055 0.000 2.871 37 G HA2 -0.396 nan 3.960 nan 0.000 1.024 37 G HA3 -0.396 nan 3.960 nan 0.000 1.024 37 G C 0.138 175.002 174.900 -0.059 0.000 1.385 37 G CA 0.406 45.473 45.100 -0.054 0.000 0.970 37 G HN 0.224 8.473 8.290 -0.070 0.000 0.578 38 E N -1.019 119.147 120.200 -0.057 0.000 2.518 38 E HA 0.276 nan 4.350 nan 0.000 0.248 38 E C -1.182 175.438 176.600 0.035 0.000 1.028 38 E CA -1.350 55.027 56.400 -0.039 0.000 0.922 38 E CB 1.484 31.113 29.700 -0.118 0.000 1.299 38 E HN -0.097 8.226 8.360 -0.062 0.000 0.457 39 R N 0.292 120.871 120.500 0.133 0.000 2.633 39 R HA 0.040 nan 4.340 nan 0.000 0.256 39 R C -2.507 174.064 176.300 0.451 0.000 1.131 39 R CA -0.426 55.820 56.100 0.243 0.000 0.994 39 R CB 1.745 32.132 30.300 0.144 0.000 1.261 39 R HN 0.239 8.603 8.270 0.158 0.000 0.446 40 F N 6.125 126.357 119.950 0.470 0.000 2.471 40 F HA 0.238 nan 4.527 nan 0.000 0.365 40 F C -2.179 173.711 175.800 0.150 0.000 1.095 40 F CA 0.094 58.306 58.000 0.353 0.000 1.174 40 F CB 0.467 39.667 39.000 0.332 0.000 1.105 40 F HN 0.327 9.039 8.300 0.687 0.000 0.535 41 L N 7.773 128.557 121.223 -0.732 0.000 2.265 41 L HA 0.240 nan 4.340 nan 0.000 0.195 41 L C -1.179 175.187 176.870 -0.841 0.000 1.083 41 L CA 0.883 55.376 54.840 -0.578 0.000 0.798 41 L CB 2.013 43.799 42.059 -0.455 0.000 0.989 41 L HN -0.124 7.554 8.230 -0.920 0.000 0.472 42 c N -6.208 111.718 118.600 -1.124 0.000 3.314 42 c HA 0.402 nan 4.570 nan 0.000 0.344 42 c C -1.635 172.112 174.090 -0.572 0.000 1.461 42 c CA -1.144 54.734 56.329 -0.751 0.000 1.249 42 c CB 4.276 46.432 42.510 -0.591 0.000 1.632 42 c HN -0.619 6.879 8.230 -1.220 0.000 0.452 43 G N -1.103 107.576 108.800 -0.200 0.000 2.488 43 G HA2 0.737 nan 3.960 nan 0.000 0.318 43 G HA3 0.737 nan 3.960 nan 0.000 0.318 43 G C -2.561 172.314 174.900 -0.042 0.000 1.188 43 G CA -1.437 43.645 45.100 -0.030 0.000 0.944 43 G HN 0.740 8.924 8.290 -0.178 0.000 0.495 44 G N -2.968 105.850 108.800 0.031 0.000 2.753 44 G HA2 0.726 nan 3.960 nan 0.000 0.297 44 G HA3 0.726 nan 3.960 nan 0.000 0.297 44 G C -2.487 172.486 174.900 0.122 0.000 1.430 44 G CA -0.357 44.783 45.100 0.067 0.000 1.040 44 G HN -0.092 8.340 8.290 0.060 -0.106 0.530 45 I N 2.787 123.440 120.570 0.138 0.000 2.307 45 I HA 0.185 nan 4.170 nan 0.000 0.289 45 I C -1.228 174.995 176.117 0.177 0.000 1.021 45 I CA -0.760 60.649 61.300 0.181 0.000 1.224 45 I CB 1.493 39.576 38.000 0.139 0.000 1.376 45 I HN 0.679 8.961 8.210 0.120 0.000 0.470 46 L N 8.804 130.158 121.223 0.217 0.000 2.418 46 L HA 0.196 nan 4.340 nan 0.000 0.274 46 L C -0.988 175.974 176.870 0.154 0.000 1.135 46 L CA 0.901 55.854 54.840 0.189 0.000 0.870 46 L CB 0.708 42.895 42.059 0.213 0.000 1.154 46 L HN 0.238 8.638 8.230 0.282 0.000 0.462 47 I N 0.687 121.344 120.570 0.146 0.000 4.181 47 I HA 0.354 nan 4.170 nan 0.000 0.331 47 I C -0.463 175.718 176.117 0.108 0.000 1.312 47 I CA -0.351 61.014 61.300 0.109 0.000 1.146 47 I CB 0.960 39.028 38.000 0.113 0.000 1.074 47 I HN 0.349 8.665 8.210 0.175 0.000 0.402 48 S N -0.120 115.666 115.700 0.144 0.000 2.611 48 S HA 0.171 nan 4.470 nan 0.000 0.270 48 S C 0.403 175.074 174.600 0.118 0.000 1.131 48 S CA -0.724 57.553 58.200 0.127 0.000 0.826 48 S CB 2.147 65.428 63.200 0.134 0.000 1.095 48 S HN -0.718 7.692 8.310 0.167 0.000 0.461 49 S N 2.607 118.352 115.700 0.076 0.000 2.547 49 S HA -0.170 nan 4.470 nan 0.000 0.255 49 S C 0.055 174.602 174.600 -0.088 0.000 0.977 49 S CA 2.180 60.382 58.200 0.003 0.000 0.960 49 S CB -0.402 62.800 63.200 0.005 0.000 0.746 49 S HN 0.648 9.002 8.310 0.074 0.000 0.532 50 c N -2.370 116.229 118.600 -0.001 0.000 3.903 50 c HA 0.238 nan 4.570 nan 0.000 0.320 50 c C -1.786 172.136 174.090 -0.280 0.000 2.651 50 c CA -1.452 54.779 56.329 -0.163 0.000 1.535 50 c CB 0.788 43.226 42.510 -0.120 0.000 3.119 50 c HN -0.570 7.650 8.230 0.147 0.098 0.398 51 W N 0.907 122.183 121.300 -0.040 0.000 2.587 51 W HA 0.475 nan 4.660 nan 0.000 0.324 51 W C -2.391 174.147 176.519 0.031 0.000 1.008 51 W CA -0.732 56.612 57.345 -0.002 0.000 1.265 51 W CB 1.922 31.381 29.460 -0.001 0.000 1.328 51 W HN 0.359 8.538 8.180 0.176 0.106 0.432 52 I N -1.642 119.002 120.570 0.125 0.000 2.493 52 I HA 0.853 nan 4.170 nan 0.000 0.298 52 I C -2.065 174.161 176.117 0.182 0.000 0.998 52 I CA -2.204 59.183 61.300 0.145 0.000 1.137 52 I CB 2.934 40.989 38.000 0.093 0.000 1.310 52 I HN 0.819 9.015 8.210 -0.024 0.000 0.445 53 L N 3.673 125.006 121.223 0.183 0.000 2.357 53 L HA 0.671 nan 4.340 nan 0.000 0.273 53 L C -1.075 175.879 176.870 0.141 0.000 1.080 53 L CA -0.642 54.308 54.840 0.182 0.000 0.803 53 L CB 1.127 43.281 42.059 0.158 0.000 1.174 53 L HN 0.651 8.879 8.230 0.168 0.103 0.443 54 S N 0.406 116.191 115.700 0.142 0.000 2.611 54 S HA 0.415 nan 4.470 nan 0.000 0.268 54 S C -2.525 172.121 174.600 0.077 0.000 1.156 54 S CA -1.058 57.208 58.200 0.111 0.000 0.817 54 S CB 3.076 66.391 63.200 0.191 0.000 1.122 54 S HN 0.613 9.020 8.310 0.161 0.000 0.466 55 A N 0.356 123.159 122.820 -0.027 0.000 2.425 55 A HA 0.111 nan 4.320 nan 0.000 0.249 55 A C 0.398 177.923 177.584 -0.098 0.000 1.084 55 A CA -0.289 51.699 52.037 -0.081 0.000 0.781 55 A CB 0.419 19.336 19.000 -0.138 0.000 1.019 55 A HN 0.535 8.635 8.150 -0.084 0.000 0.490 56 A N 5.781 128.510 122.820 -0.151 0.000 1.898 56 A HA -0.210 nan 4.320 nan 0.000 0.216 56 A C 1.713 179.046 177.584 -0.419 0.000 1.181 56 A CA 3.006 54.902 52.037 -0.235 0.000 0.620 56 A CB -0.207 18.512 19.000 -0.468 0.000 0.819 56 A HN 0.390 8.356 8.150 -0.157 0.090 0.442 57 H N -3.623 115.028 119.070 -0.699 0.000 2.518 57 H HA -0.215 nan 4.556 nan 0.000 0.292 57 H C 2.133 177.354 175.328 -0.179 0.000 1.068 57 H CA 2.732 58.544 56.048 -0.394 0.000 1.275 57 H CB -1.245 28.563 29.762 0.076 0.000 1.375 57 H HN 0.447 8.908 8.280 -0.371 -0.405 0.563 58 c N -0.675 117.470 118.600 -0.757 0.000 2.449 58 c HA -0.208 nan 4.570 nan 0.000 0.283 58 c C -0.226 173.321 174.090 -0.905 0.000 1.453 58 c CA 1.903 57.685 56.329 -0.911 0.000 1.779 58 c CB -1.280 40.574 42.510 -1.093 0.000 1.779 58 c HN -0.471 7.159 8.230 -0.703 0.178 0.546 59 F N -2.471 117.376 119.950 -0.172 0.000 2.639 59 F HA 0.502 nan 4.527 nan 0.000 0.339 59 F C -1.983 173.850 175.800 0.054 0.000 1.071 59 F CA -2.529 55.427 58.000 -0.074 0.000 0.994 59 F CB 0.748 39.719 39.000 -0.048 0.000 1.341 59 F HN -0.173 7.925 8.300 -0.068 0.160 0.498 60 P HA 0.484 nan 4.420 nan 0.000 0.292 60 P C -1.893 175.471 177.300 0.107 0.000 1.326 60 P CA -1.895 61.231 63.100 0.044 0.000 0.787 60 P CB -0.739 30.896 31.700 -0.109 0.000 0.903 61 P HA -0.354 nan 4.420 nan 0.000 0.226 61 P C 0.377 177.807 177.300 0.217 0.000 1.154 61 P CA 2.280 65.539 63.100 0.264 0.000 0.901 61 P CB -0.125 31.722 31.700 0.244 0.000 0.788 62 H N -8.176 110.969 119.070 0.125 0.000 2.567 62 H HA -0.107 nan 4.556 nan 0.000 0.276 62 H C 1.213 176.674 175.328 0.222 0.000 1.016 62 H CA 1.885 58.017 56.048 0.140 0.000 1.186 62 H CB -1.725 28.106 29.762 0.116 0.000 1.351 62 H HN 0.275 8.883 8.280 0.590 0.026 0.605 63 H N -0.506 118.425 119.070 -0.231 0.000 2.505 63 H HA 0.268 nan 4.556 nan 0.000 0.289 63 H C -1.706 173.597 175.328 -0.043 0.000 1.052 63 H CA -0.412 55.533 56.048 -0.172 0.000 1.156 63 H CB 0.531 30.178 29.762 -0.192 0.000 1.507 63 H HN 0.495 8.583 8.280 0.008 0.197 0.548 64 L N -1.045 120.241 121.223 0.105 0.000 2.301 64 L HA 0.610 nan 4.340 nan 0.000 0.264 64 L C -1.683 175.241 176.870 0.090 0.000 1.016 64 L CA -1.402 53.486 54.840 0.081 0.000 0.821 64 L CB 3.828 45.915 42.059 0.048 0.000 1.346 64 L HN -0.509 7.706 8.230 0.115 0.084 0.429 65 T N 4.293 118.907 114.554 0.101 0.000 3.295 65 T HA 0.295 nan 4.350 nan 0.000 0.331 65 T C -2.257 172.523 174.700 0.133 0.000 1.142 65 T CA 0.148 62.325 62.100 0.129 0.000 1.078 65 T CB 2.647 71.608 68.868 0.155 0.000 1.150 65 T HN 0.158 8.451 8.240 0.088 0.000 0.465 66 V N 5.996 125.992 119.914 0.138 0.000 2.370 66 V HA 0.800 nan 4.120 nan 0.000 0.279 66 V C -1.558 174.642 176.094 0.176 0.000 1.029 66 V CA -0.978 61.403 62.300 0.135 0.000 0.870 66 V CB 0.974 32.890 31.823 0.154 0.000 0.984 66 V HN 0.994 9.277 8.190 0.156 0.000 0.451 67 I N 7.250 127.917 120.570 0.161 0.000 2.389 67 I HA 0.667 nan 4.170 nan 0.000 0.288 67 I C -1.427 174.793 176.117 0.172 0.000 0.999 67 I CA -0.899 60.504 61.300 0.171 0.000 1.129 67 I CB 1.504 39.669 38.000 0.275 0.000 1.288 67 I HN 0.265 8.537 8.210 0.103 0.000 0.444 68 L N 4.889 126.210 121.223 0.164 0.000 2.331 68 L HA 0.632 nan 4.340 nan 0.000 0.268 68 L C 0.704 177.656 176.870 0.137 0.000 1.015 68 L CA -1.528 53.419 54.840 0.177 0.000 0.807 68 L CB 1.917 44.116 42.059 0.233 0.000 1.293 68 L HN 0.886 9.083 8.230 0.124 0.107 0.451 69 G N -1.256 107.620 108.800 0.127 0.000 2.372 69 G HA2 -0.472 nan 3.960 nan 0.000 0.297 69 G HA3 -0.472 nan 3.960 nan 0.000 0.297 69 G C -1.741 173.213 174.900 0.090 0.000 1.005 69 G CA 0.684 45.838 45.100 0.090 0.000 1.173 69 G HN 0.439 8.810 8.290 0.135 0.000 0.511 70 R N -1.534 119.040 120.500 0.122 0.000 2.538 70 R HA 0.220 nan 4.340 nan 0.000 0.292 70 R C -0.720 175.665 176.300 0.142 0.000 1.008 70 R CA -1.291 54.886 56.100 0.129 0.000 0.896 70 R CB 2.538 32.934 30.300 0.160 0.000 1.187 70 R HN -0.266 8.092 8.270 0.148 0.000 0.440 71 T N 6.565 121.139 114.554 0.034 0.000 3.031 71 T HA 0.146 nan 4.350 nan 0.000 0.254 71 T C -0.374 174.194 174.700 -0.220 0.000 1.060 71 T CA 2.020 64.058 62.100 -0.102 0.000 1.135 71 T CB 0.315 68.998 68.868 -0.309 0.000 0.896 71 T HN 0.417 8.672 8.240 0.025 0.000 0.472 72 Y N 0.025 120.388 120.300 0.106 0.000 2.330 72 Y HA 0.279 nan 4.550 nan 0.000 0.336 72 Y C -0.456 175.415 175.900 -0.048 0.000 1.036 72 Y CA -1.537 56.588 58.100 0.042 0.000 1.125 72 Y CB 0.954 39.419 38.460 0.008 0.000 1.194 72 Y HN -0.567 7.751 8.280 0.063 0.000 0.469 73 R N 4.212 124.701 120.500 -0.017 0.000 2.113 73 R HA -0.392 nan 4.340 nan 0.000 0.244 73 R C 1.104 177.443 176.300 0.065 0.000 1.142 73 R CA 4.217 60.187 56.100 -0.217 0.000 0.953 73 R CB 0.142 30.274 30.300 -0.279 0.000 0.860 73 R HN 0.232 8.439 8.270 0.090 0.117 0.438 74 V N -5.170 114.768 119.914 0.040 0.000 3.570 74 V HA 0.078 nan 4.120 nan 0.000 0.257 74 V C 0.030 176.106 176.094 -0.029 0.000 1.272 74 V CA 0.299 62.577 62.300 -0.036 0.000 1.079 74 V CB 0.567 32.347 31.823 -0.071 0.000 0.829 74 V HN -0.163 8.059 8.190 0.055 0.000 0.454 75 V N 2.565 122.493 119.914 0.024 0.000 2.415 75 V HA 0.184 nan 4.120 nan 0.000 0.267 75 V C -1.879 174.255 176.094 0.066 0.000 1.042 75 V CA -2.131 60.172 62.300 0.005 0.000 1.000 75 V CB -0.909 30.877 31.823 -0.061 0.000 1.015 75 V HN -0.229 8.009 8.190 0.080 0.000 0.478 76 P HA -0.081 nan 4.420 nan 0.000 0.263 76 P C -1.117 176.220 177.300 0.061 0.000 1.195 76 P CA 0.329 63.447 63.100 0.031 0.000 0.762 76 P CB 0.297 31.993 31.700 -0.006 0.000 0.799 77 G N 4.098 112.944 108.800 0.077 0.000 2.507 77 G HA2 0.014 nan 3.960 nan 0.000 0.271 77 G HA3 0.014 nan 3.960 nan 0.000 0.271 77 G C 0.602 175.530 174.900 0.046 0.000 1.189 77 G CA -1.001 44.147 45.100 0.079 0.000 0.859 77 G HN -0.254 8.259 8.290 0.076 -0.177 0.542 78 E N 0.882 121.106 120.200 0.041 0.000 2.046 78 E HA -0.224 nan 4.350 nan 0.000 0.190 78 E C 0.851 177.463 176.600 0.020 0.000 0.982 78 E CA 2.413 58.828 56.400 0.025 0.000 0.800 78 E CB -0.195 29.518 29.700 0.023 0.000 0.756 78 E HN 0.420 8.810 8.360 0.049 0.000 0.449 79 E N -1.521 118.695 120.200 0.026 0.000 2.445 79 E HA 0.085 nan 4.350 nan 0.000 0.189 79 E C -1.030 175.588 176.600 0.030 0.000 1.069 79 E CA -0.941 55.475 56.400 0.027 0.000 0.871 79 E CB -0.702 29.017 29.700 0.031 0.000 0.991 79 E HN 0.068 8.446 8.360 0.030 0.000 0.481 80 E N -1.429 118.787 120.200 0.028 0.000 2.438 80 E HA -0.241 nan 4.350 nan 0.000 0.261 80 E C -0.344 176.249 176.600 -0.011 0.000 1.103 80 E CA 0.119 56.536 56.400 0.029 0.000 0.959 80 E CB 0.388 30.109 29.700 0.035 0.000 0.958 80 E HN -0.812 7.473 8.360 0.027 0.092 0.447 81 Q N 0.879 120.662 119.800 -0.028 0.000 2.290 81 Q HA 0.248 nan 4.340 nan 0.000 0.269 81 Q C -1.484 174.286 176.000 -0.383 0.000 1.016 81 Q CA -1.165 54.528 55.803 -0.183 0.000 0.754 81 Q CB 3.241 31.982 28.738 0.005 0.000 1.247 81 Q HN 0.239 8.411 8.270 0.024 0.112 0.451 82 K N 4.606 124.660 120.400 -0.577 0.000 2.138 82 K HA 0.610 nan 4.320 nan 0.000 0.263 82 K C -0.949 175.132 176.600 -0.865 0.000 0.965 82 K CA -0.492 55.514 56.287 -0.468 0.000 0.868 82 K CB 1.734 34.106 32.500 -0.212 0.000 1.083 82 K HN 0.333 8.261 8.250 -0.538 0.000 0.443 83 F N 2.826 122.808 119.950 0.054 0.000 2.608 83 F HA 0.284 nan 4.527 nan 0.000 0.309 83 F C -1.679 174.142 175.800 0.033 0.000 1.103 83 F CA -1.290 56.731 58.000 0.036 0.000 0.954 83 F CB 3.545 42.558 39.000 0.022 0.000 1.267 83 F HN 0.713 9.020 8.300 0.012 0.000 0.444 84 E N 0.402 120.733 120.200 0.218 0.000 2.318 84 E HA 0.379 nan 4.350 nan 0.000 0.265 84 E C -1.236 175.429 176.600 0.109 0.000 1.069 84 E CA -1.005 55.478 56.400 0.138 0.000 0.893 84 E CB 1.795 31.562 29.700 0.113 0.000 1.076 84 E HN 0.542 9.050 8.360 0.248 0.000 0.414 85 V N 1.781 121.743 119.914 0.080 0.000 2.530 85 V HA -0.036 nan 4.120 nan 0.000 0.282 85 V C -0.851 175.262 176.094 0.031 0.000 1.048 85 V CA 0.504 62.823 62.300 0.032 0.000 0.997 85 V CB -0.614 31.231 31.823 0.036 0.000 0.987 85 V HN 0.483 8.729 8.190 0.094 0.000 0.477 86 E N 8.522 128.703 120.200 -0.032 0.000 2.042 86 E HA -0.001 nan 4.350 nan 0.000 0.189 86 E C -0.468 176.121 176.600 -0.018 0.000 0.974 86 E CA 2.115 58.498 56.400 -0.028 0.000 0.806 86 E CB 1.710 31.366 29.700 -0.073 0.000 0.769 86 E HN 0.807 9.005 8.360 -0.095 0.106 0.451 87 K N -7.209 113.155 120.400 -0.060 0.000 2.617 87 K HA 0.194 nan 4.320 nan 0.000 0.293 87 K C -2.591 173.980 176.600 -0.048 0.000 1.034 87 K CA -0.759 55.497 56.287 -0.052 0.000 0.884 87 K CB 3.366 35.813 32.500 -0.088 0.000 1.541 87 K HN -0.649 7.523 8.250 -0.129 0.000 0.409 88 Y N -4.463 115.723 120.300 -0.191 0.000 2.399 88 Y HA 0.762 nan 4.550 nan 0.000 0.327 88 Y C -1.999 173.815 175.900 -0.144 0.000 1.111 88 Y CA -1.427 56.521 58.100 -0.253 0.000 1.047 88 Y CB 2.026 40.216 38.460 -0.451 0.000 1.259 88 Y HN 0.112 8.169 8.280 -0.372 0.000 0.434 89 I N 5.712 126.286 120.570 0.007 0.000 2.331 89 I HA 0.246 nan 4.170 nan 0.000 0.292 89 I C -1.228 175.055 176.117 0.278 0.000 0.998 89 I CA -0.730 60.615 61.300 0.076 0.000 1.267 89 I CB 1.230 39.294 38.000 0.108 0.000 1.386 89 I HN 0.881 9.051 8.210 0.096 0.097 0.476 90 V N 5.490 125.551 119.914 0.244 0.000 2.513 90 V HA 0.238 nan 4.120 nan 0.000 0.299 90 V C -0.639 175.704 176.094 0.414 0.000 1.035 90 V CA -2.472 60.018 62.300 0.316 0.000 0.889 90 V CB 1.002 32.972 31.823 0.245 0.000 0.988 90 V HN 0.201 8.466 8.190 0.126 0.000 0.440 91 H N 6.422 125.625 119.070 0.222 0.000 3.217 91 H HA -0.125 nan 4.556 nan 0.000 0.272 91 H C 1.567 177.028 175.328 0.221 0.000 0.929 91 H CA 1.270 57.400 56.048 0.136 0.000 1.425 91 H CB 1.168 30.722 29.762 -0.346 0.000 1.505 91 H HN -0.155 8.262 8.280 0.229 0.000 0.542 92 K N 6.849 127.295 120.400 0.077 0.000 2.520 92 K HA -0.296 nan 4.320 nan 0.000 0.197 92 K C 0.432 177.101 176.600 0.115 0.000 1.044 92 K CA 2.326 58.663 56.287 0.082 0.000 0.938 92 K CB -0.305 32.214 32.500 0.030 0.000 0.767 92 K HN 0.607 8.905 8.250 0.080 0.000 0.481 93 E N -3.593 116.757 120.200 0.250 0.000 2.630 93 E HA 0.074 nan 4.350 nan 0.000 0.218 93 E C -0.726 176.020 176.600 0.245 0.000 0.977 93 E CA -1.248 55.304 56.400 0.254 0.000 1.038 93 E CB 0.819 30.690 29.700 0.285 0.000 1.051 93 E HN -0.741 7.744 8.360 0.386 0.106 0.487 94 F N 3.881 123.956 119.950 0.207 0.000 2.477 94 F HA -0.344 nan 4.527 nan 0.000 0.392 94 F C -0.781 175.025 175.800 0.011 0.000 1.028 94 F CA 0.112 58.158 58.000 0.077 0.000 1.069 94 F CB -0.078 38.971 39.000 0.083 0.000 0.970 94 F HN -0.136 8.363 8.300 0.491 0.096 0.540 95 D N 10.526 130.615 120.400 -0.518 0.000 2.416 95 D HA -0.136 nan 4.640 nan 0.000 0.240 95 D C 0.728 176.400 176.300 -1.046 0.000 1.250 95 D CA -1.025 52.608 54.000 -0.611 0.000 0.967 95 D CB -0.066 40.558 40.800 -0.294 0.000 1.059 95 D HN 0.633 8.804 8.370 -0.162 0.102 0.512 96 D N 6.396 126.005 120.400 -1.319 0.000 2.280 96 D HA -0.272 nan 4.640 nan 0.000 0.206 96 D C 0.511 176.380 176.300 -0.718 0.000 0.988 96 D CA 2.425 55.788 54.000 -1.063 0.000 0.886 96 D CB 0.196 40.660 40.800 -0.560 0.000 0.914 96 D HN -0.033 7.651 8.370 -1.143 0.000 0.473 97 D N -4.051 116.016 120.400 -0.556 0.000 2.328 97 D HA 0.120 nan 4.640 nan 0.000 0.221 97 D C -0.367 175.682 176.300 -0.419 0.000 1.072 97 D CA 0.724 54.474 54.000 -0.416 0.000 0.850 97 D CB 0.831 41.471 40.800 -0.267 0.000 0.922 97 D HN -0.165 8.130 8.370 -0.524 -0.239 0.516 98 T N -6.717 107.530 114.554 -0.511 0.000 3.524 98 T HA 0.196 nan 4.350 nan 0.000 0.300 98 T C -0.519 174.004 174.700 -0.296 0.000 0.872 98 T CA -0.229 61.639 62.100 -0.387 0.000 0.888 98 T CB 0.951 69.690 68.868 -0.215 0.000 1.216 98 T HN -0.091 7.615 8.240 -0.613 0.166 0.724 99 Y N -1.841 118.337 120.300 -0.202 0.000 3.825 99 Y HA -0.547 nan 4.550 nan 0.000 0.221 99 Y C -1.741 174.227 175.900 0.113 0.000 1.195 99 Y CA 0.675 58.797 58.100 0.037 0.000 1.699 99 Y CB -2.818 35.449 38.460 -0.322 0.000 1.531 99 Y HN 0.354 8.252 8.280 -0.638 0.000 0.640 100 D N -0.191 120.293 120.400 0.140 0.000 2.249 100 D HA 0.049 nan 4.640 nan 0.000 0.246 100 D C -0.368 176.027 176.300 0.158 0.000 1.114 100 D CA -0.350 53.731 54.000 0.135 0.000 0.854 100 D CB 1.287 42.116 40.800 0.049 0.000 1.132 100 D HN -0.928 7.402 8.370 -0.016 0.030 0.461 101 N N 3.767 122.534 118.700 0.112 0.000 2.920 101 N HA -0.434 nan 4.740 nan 0.000 0.247 101 N C -1.194 174.261 175.510 -0.092 0.000 1.123 101 N CA 1.387 54.355 53.050 -0.137 0.000 0.711 101 N CB -0.968 37.432 38.487 -0.145 0.000 1.065 101 N HN 0.397 8.870 8.380 0.155 0.000 0.554 102 D N -0.583 119.805 120.400 -0.020 0.000 2.982 102 D HA 0.041 nan 4.640 nan 0.000 0.238 102 D C -0.871 175.276 176.300 -0.255 0.000 1.168 102 D CA -0.563 53.388 54.000 -0.081 0.000 0.947 102 D CB -0.355 40.516 40.800 0.120 0.000 1.147 102 D HN 0.032 8.424 8.370 0.036 0.000 0.450 103 I N -0.319 119.989 120.570 -0.437 0.000 2.892 103 I HA 0.798 nan 4.170 nan 0.000 0.306 103 I C -2.711 173.249 176.117 -0.261 0.000 1.078 103 I CA -1.830 59.204 61.300 -0.444 0.000 1.032 103 I CB 3.844 41.326 38.000 -0.863 0.000 1.229 103 I HN -0.457 7.403 8.210 -0.463 0.072 0.435 104 A N 4.182 126.993 122.820 -0.015 0.000 2.594 104 A HA 0.763 nan 4.320 nan 0.000 0.296 104 A C -3.119 174.665 177.584 0.333 0.000 1.056 104 A CA -0.242 51.934 52.037 0.231 0.000 0.693 104 A CB 3.402 22.530 19.000 0.212 0.000 1.278 104 A HN 0.198 8.357 8.150 0.014 0.000 0.408 105 L N 0.232 121.720 121.223 0.443 0.000 2.322 105 L HA 0.843 nan 4.340 nan 0.000 0.281 105 L C -1.746 175.215 176.870 0.150 0.000 1.014 105 L CA -1.387 53.691 54.840 0.397 0.000 0.815 105 L CB 3.003 45.443 42.059 0.635 0.000 1.247 105 L HN 0.727 9.162 8.230 0.514 0.103 0.421 106 L N 2.524 123.737 121.223 -0.018 0.000 2.334 106 L HA 0.611 nan 4.340 nan 0.000 0.276 106 L C -2.088 174.385 176.870 -0.663 0.000 1.014 106 L CA -0.802 53.896 54.840 -0.236 0.000 0.815 106 L CB 2.847 44.819 42.059 -0.145 0.000 1.268 106 L HN 0.951 9.225 8.230 0.073 0.000 0.428 107 Q N 2.549 121.846 119.800 -0.839 0.000 2.348 107 Q HA 0.522 nan 4.340 nan 0.000 0.265 107 Q C -1.227 174.448 176.000 -0.542 0.000 0.998 107 Q CA -2.123 52.971 55.803 -1.183 0.000 0.831 107 Q CB 2.703 30.730 28.738 -1.185 0.000 1.251 107 Q HN 0.714 8.664 8.270 -0.532 0.000 0.456 108 L N 7.110 128.058 121.223 -0.459 0.000 2.499 108 L HA -0.123 nan 4.340 nan 0.000 0.273 108 L C -0.842 175.930 176.870 -0.162 0.000 1.195 108 L CA 0.561 55.251 54.840 -0.250 0.000 0.882 108 L CB 0.141 41.981 42.059 -0.364 0.000 1.133 108 L HN 0.898 8.644 8.230 -0.582 0.135 0.483 109 K N 4.426 124.803 120.400 -0.039 0.000 2.278 109 K HA -0.091 nan 4.320 nan 0.000 0.237 109 K C -0.033 176.599 176.600 0.054 0.000 1.229 109 K CA -0.637 55.655 56.287 0.008 0.000 1.155 109 K CB -0.668 31.859 32.500 0.045 0.000 1.590 109 K HN 0.720 8.876 8.250 0.014 0.103 0.290 110 R N 2.195 122.702 120.500 0.011 0.000 4.082 110 R HA -0.332 nan 4.340 nan 0.000 0.210 110 R C 0.176 176.458 176.300 -0.031 0.000 0.488 110 R CA 0.270 56.370 56.100 0.000 0.000 0.946 110 R CB -1.851 28.465 30.300 0.025 0.000 0.976 110 R HN 0.255 8.537 8.270 0.020 0.000 0.301 111 c N 3.409 121.920 118.600 -0.149 0.000 2.961 111 c HA 0.000 nan 4.570 nan 0.000 0.287 111 c C 0.077 173.948 174.090 -0.366 0.000 1.310 111 c CA 0.453 56.566 56.329 -0.360 0.000 1.709 111 c CB 0.224 42.279 42.510 -0.759 0.000 2.163 111 c HN -0.093 8.045 8.230 -0.153 0.000 0.517 112 A N -0.253 122.269 122.820 -0.496 0.000 2.409 112 A HA 0.057 nan 4.320 nan 0.000 0.262 112 A C -1.258 176.387 177.584 0.102 0.000 1.113 112 A CA 0.080 52.103 52.037 -0.022 0.000 0.790 112 A CB 0.545 19.543 19.000 -0.004 0.000 1.046 112 A HN -0.044 7.684 8.150 -0.510 0.115 0.496 113 Q N 4.342 124.257 119.800 0.193 0.000 2.331 113 Q HA -0.013 nan 4.340 nan 0.000 0.257 113 Q C -0.760 175.315 176.000 0.125 0.000 0.957 113 Q CA -1.016 54.866 55.803 0.132 0.000 0.923 113 Q CB 1.396 30.210 28.738 0.127 0.000 1.212 113 Q HN 0.256 9.096 8.270 0.294 -0.393 0.443 114 E N 4.374 124.636 120.200 0.103 0.000 2.481 114 E HA -0.280 nan 4.350 nan 0.000 0.263 114 E C -0.971 175.687 176.600 0.096 0.000 0.992 114 E CA 0.951 57.414 56.400 0.105 0.000 0.938 114 E CB 0.562 30.317 29.700 0.092 0.000 0.933 114 E HN 0.131 8.544 8.360 0.089 0.000 0.453 115 S N 4.879 120.638 115.700 0.098 0.000 2.724 115 S HA 0.211 nan 4.470 nan 0.000 0.278 115 S C 0.566 175.210 174.600 0.074 0.000 1.190 115 S CA -1.335 56.913 58.200 0.080 0.000 0.860 115 S CB 1.652 64.898 63.200 0.077 0.000 1.206 115 S HN 0.597 8.866 8.310 0.112 0.109 0.507 116 S N 0.937 116.669 115.700 0.054 0.000 2.419 116 S HA -0.088 nan 4.470 nan 0.000 0.233 116 S C 0.832 175.447 174.600 0.025 0.000 1.016 116 S CA 2.845 61.068 58.200 0.038 0.000 0.974 116 S CB 0.054 63.270 63.200 0.026 0.000 0.786 116 S HN 0.634 8.974 8.310 0.051 0.000 0.492 117 V N -9.407 110.528 119.914 0.036 0.000 3.159 117 V HA 0.389 nan 4.120 nan 0.000 0.333 117 V C -1.791 174.338 176.094 0.057 0.000 1.424 117 V CA -2.140 60.173 62.300 0.022 0.000 1.125 117 V CB 0.316 32.151 31.823 0.019 0.000 1.075 117 V HN -0.627 7.556 8.190 0.052 0.037 0.482 118 V N 1.563 121.534 119.914 0.094 0.000 2.629 118 V HA 0.319 nan 4.120 nan 0.000 0.263 118 V C -1.694 174.502 176.094 0.171 0.000 0.959 118 V CA -0.482 61.904 62.300 0.142 0.000 0.869 118 V CB 0.409 32.326 31.823 0.157 0.000 1.060 118 V HN -0.636 7.485 8.190 0.090 0.122 0.474 119 R N 5.838 126.480 120.500 0.237 0.000 2.750 119 R HA 0.541 nan 4.340 nan 0.000 0.281 119 R C -1.460 175.059 176.300 0.365 0.000 0.972 119 R CA -1.602 54.671 56.100 0.289 0.000 0.912 119 R CB 4.296 34.807 30.300 0.351 0.000 1.187 119 R HN -0.173 8.121 8.270 0.252 0.127 0.464 120 T N -2.403 112.288 114.554 0.228 0.000 2.913 120 T HA 0.262 nan 4.350 nan 0.000 0.287 120 T C -0.121 174.584 174.700 0.007 0.000 1.008 120 T CA -1.109 61.081 62.100 0.151 0.000 1.067 120 T CB 0.762 69.683 68.868 0.089 0.000 0.996 120 T HN 0.142 8.487 8.240 0.175 0.000 0.513 121 V N -0.894 118.929 119.914 -0.151 0.000 3.036 121 V HA 0.386 nan 4.120 nan 0.000 0.308 121 V C 0.475 176.410 176.094 -0.265 0.000 1.070 121 V CA -1.390 60.616 62.300 -0.490 0.000 1.056 121 V CB 0.154 31.614 31.823 -0.606 0.000 1.084 121 V HN 0.106 8.274 8.190 -0.036 0.000 0.471 122 c N 3.064 121.491 118.600 -0.288 0.000 2.435 122 c HA 0.239 nan 4.570 nan 0.000 0.375 122 c C -0.388 173.627 174.090 -0.126 0.000 1.281 122 c CA -0.191 56.043 56.329 -0.159 0.000 1.963 122 c CB -1.313 41.112 42.510 -0.142 0.000 2.490 122 c HN -0.121 7.867 8.230 -0.403 0.000 0.557 123 L N 4.449 125.629 121.223 -0.070 0.000 2.439 123 L HA 0.219 nan 4.340 nan 0.000 0.269 123 L C -1.502 175.346 176.870 -0.037 0.000 1.179 123 L CA -1.656 53.161 54.840 -0.039 0.000 0.828 123 L CB -0.194 41.861 42.059 -0.007 0.000 1.106 123 L HN 0.441 8.637 8.230 -0.058 0.000 0.467 124 P HA 0.223 nan 4.420 nan 0.000 0.271 124 P C -2.558 174.734 177.300 -0.014 0.000 1.218 124 P CA -2.183 60.903 63.100 -0.024 0.000 0.780 124 P CB -0.362 31.329 31.700 -0.015 0.000 0.901 125 P HA 0.048 nan 4.420 nan 0.000 0.282 125 P C -0.652 176.642 177.300 -0.010 0.000 1.262 125 P CA -0.664 62.427 63.100 -0.014 0.000 0.773 125 P CB 0.490 32.180 31.700 -0.017 0.000 0.879 126 A N 5.051 127.868 122.820 -0.006 0.000 2.001 126 A HA -0.359 nan 4.320 nan 0.000 0.224 126 A C 0.851 178.429 177.584 -0.011 0.000 1.203 126 A CA 2.546 54.580 52.037 -0.005 0.000 0.667 126 A CB -0.833 18.164 19.000 -0.004 0.000 0.823 126 A HN 0.511 8.658 8.150 -0.004 0.000 0.473 127 D N -4.402 115.991 120.400 -0.012 0.000 2.676 127 D HA -0.107 nan 4.640 nan 0.000 0.239 127 D C -0.783 175.506 176.300 -0.017 0.000 1.213 127 D CA -0.421 53.570 54.000 -0.014 0.000 0.835 127 D CB -1.332 39.460 40.800 -0.013 0.000 1.009 127 D HN 0.160 8.487 8.370 -0.011 0.036 0.479 128 L N 0.697 121.909 121.223 -0.018 0.000 2.255 128 L HA 0.142 nan 4.340 nan 0.000 0.289 128 L C -1.120 175.735 176.870 -0.026 0.000 1.046 128 L CA -0.030 54.797 54.840 -0.022 0.000 0.816 128 L CB 0.417 42.462 42.059 -0.023 0.000 1.197 128 L HN -0.509 7.610 8.230 -0.016 0.101 0.427 129 Q N 6.882 126.666 119.800 -0.028 0.000 2.798 129 Q HA 0.193 nan 4.340 nan 0.000 0.250 129 Q C -1.013 174.965 176.000 -0.036 0.000 1.006 129 Q CA -0.961 54.822 55.803 -0.033 0.000 0.759 129 Q CB 0.763 29.482 28.738 -0.032 0.000 1.201 129 Q HN 0.439 8.694 8.270 -0.025 0.000 0.486 130 L N 4.842 126.041 121.223 -0.040 0.000 2.485 130 L HA 0.136 nan 4.340 nan 0.000 0.275 130 L C -1.207 175.634 176.870 -0.047 0.000 1.207 130 L CA -1.105 53.712 54.840 -0.039 0.000 0.855 130 L CB -0.426 41.608 42.059 -0.041 0.000 1.114 130 L HN 0.166 8.371 8.230 -0.042 0.000 0.485 131 P HA -0.028 nan 4.420 nan 0.000 0.272 131 P C -1.020 176.236 177.300 -0.074 0.000 1.248 131 P CA -0.619 62.459 63.100 -0.038 0.000 0.799 131 P CB 0.532 32.228 31.700 -0.005 0.000 0.997 132 D N -1.897 118.441 120.400 -0.103 0.000 2.361 132 D HA -0.143 nan 4.640 nan 0.000 0.239 132 D C 0.828 177.060 176.300 -0.113 0.000 1.200 132 D CA 1.033 54.867 54.000 -0.278 0.000 0.915 132 D CB 0.322 40.921 40.800 -0.334 0.000 1.170 132 D HN 0.021 8.354 8.370 -0.062 0.000 0.444 133 W N -5.218 116.056 121.300 -0.045 0.000 5.510 133 W HA -0.489 nan 4.660 nan 0.000 0.351 133 W C -0.516 175.984 176.519 -0.030 0.000 1.243 133 W CA 0.102 57.416 57.345 -0.052 0.000 0.922 133 W CB -2.623 26.788 29.460 -0.082 0.000 2.318 133 W HN -0.026 7.561 8.180 -0.988 0.000 1.603 134 T N -0.216 114.404 114.554 0.109 0.000 2.871 134 T HA -0.230 nan 4.350 nan 0.000 0.296 134 T C -0.152 174.591 174.700 0.072 0.000 0.998 134 T CA 1.591 63.732 62.100 0.067 0.000 1.162 134 T CB 0.141 69.016 68.868 0.011 0.000 0.947 134 T HN -0.872 7.333 8.240 0.023 0.049 0.536 135 E N 6.649 126.884 120.200 0.058 0.000 2.081 135 E HA 0.217 nan 4.350 nan 0.000 0.270 135 E C -0.728 175.888 176.600 0.027 0.000 1.180 135 E CA 0.337 56.765 56.400 0.047 0.000 0.926 135 E CB 0.180 29.890 29.700 0.018 0.000 1.035 135 E HN 0.268 8.658 8.360 0.050 0.000 0.418 136 c N 5.429 124.054 118.600 0.040 0.000 2.822 136 c HA 0.860 nan 4.570 nan 0.000 0.341 136 c C -1.523 172.615 174.090 0.080 0.000 1.301 136 c CA -2.336 54.008 56.329 0.024 0.000 1.706 136 c CB 3.714 46.204 42.510 -0.033 0.000 2.178 136 c HN 0.923 9.087 8.230 0.061 0.104 0.481 137 E N -1.589 118.661 120.200 0.083 0.000 2.343 137 E HA 0.884 nan 4.350 nan 0.000 0.278 137 E C -1.958 174.667 176.600 0.042 0.000 0.910 137 E CA -0.974 55.509 56.400 0.139 0.000 0.757 137 E CB 3.058 32.946 29.700 0.314 0.000 1.218 137 E HN 0.798 9.188 8.360 0.050 0.000 0.435 138 L N -2.061 119.148 121.223 -0.023 0.000 2.303 138 L HA 0.927 nan 4.340 nan 0.000 0.266 138 L C -1.775 174.967 176.870 -0.213 0.000 1.011 138 L CA -2.222 52.577 54.840 -0.068 0.000 0.818 138 L CB 3.140 45.207 42.059 0.013 0.000 1.326 138 L HN 0.955 9.173 8.230 -0.020 0.000 0.435 139 S N -1.915 113.640 115.700 -0.241 0.000 2.550 139 S HA 0.744 nan 4.470 nan 0.000 0.270 139 S C -0.580 173.844 174.600 -0.295 0.000 1.145 139 S CA -1.224 56.760 58.200 -0.361 0.000 0.852 139 S CB 3.532 66.330 63.200 -0.670 0.000 1.119 139 S HN -0.183 8.042 8.310 -0.141 0.000 0.465 140 G N -1.389 107.186 108.800 -0.376 0.000 2.510 140 G HA2 0.369 nan 3.960 nan 0.000 0.277 140 G HA3 0.369 nan 3.960 nan 0.000 0.277 140 G C -2.878 171.644 174.900 -0.630 0.000 1.223 140 G CA 0.655 45.490 45.100 -0.443 0.000 0.887 140 G HN 0.618 8.685 8.290 -0.372 0.000 0.485 141 Y N -1.072 119.102 120.300 -0.210 0.000 2.750 141 Y HA 0.331 nan 4.550 nan 0.000 0.247 141 Y C -0.509 175.072 175.900 -0.531 0.000 1.098 141 Y CA -2.405 55.426 58.100 -0.449 0.000 1.120 141 Y CB 0.985 38.905 38.460 -0.899 0.000 1.210 141 Y HN -0.213 8.034 8.280 -0.126 -0.043 0.601 142 G N -0.635 108.060 108.800 -0.175 0.000 2.539 142 G HA2 0.035 nan 3.960 nan 0.000 0.258 142 G HA3 0.035 nan 3.960 nan 0.000 0.258 142 G C -0.736 174.125 174.900 -0.065 0.000 1.202 142 G CA -0.802 44.218 45.100 -0.134 0.000 0.851 142 G HN -0.266 8.070 8.290 -0.143 -0.132 0.556 143 K N 2.234 122.664 120.400 0.050 0.000 2.561 143 K HA -0.356 nan 4.320 nan 0.000 0.280 143 K C 1.940 178.568 176.600 0.047 0.000 0.975 143 K CA 1.570 57.905 56.287 0.080 0.000 1.024 143 K CB 0.121 32.702 32.500 0.135 0.000 0.883 143 K HN 0.353 8.551 8.250 0.084 0.102 0.496 144 H N 2.570 121.673 119.070 0.055 0.000 2.421 144 H HA -0.184 nan 4.556 nan 0.000 0.298 144 H C -0.131 175.201 175.328 0.007 0.000 1.087 144 H CA 2.042 58.092 56.048 0.003 0.000 1.330 144 H CB 0.390 30.158 29.762 0.010 0.000 1.388 144 H HN 0.576 8.825 8.280 -0.053 0.000 0.526 145 E N -5.180 115.107 120.200 0.146 0.000 2.408 145 E HA 0.209 nan 4.350 nan 0.000 0.275 145 E C -0.448 176.191 176.600 0.065 0.000 0.935 145 E CA -1.333 55.120 56.400 0.088 0.000 0.775 145 E CB 2.531 32.278 29.700 0.079 0.000 1.277 145 E HN -0.538 7.888 8.360 0.142 0.019 0.455 146 A N 3.098 125.946 122.820 0.047 0.000 2.019 146 A HA -0.159 nan 4.320 nan 0.000 0.219 146 A C 0.547 178.146 177.584 0.025 0.000 1.164 146 A CA 2.826 54.885 52.037 0.037 0.000 0.644 146 A CB -0.290 18.729 19.000 0.031 0.000 0.805 146 A HN 0.639 8.815 8.150 0.043 0.000 0.449 147 L N -4.377 116.859 121.223 0.022 0.000 2.592 147 L HA 0.020 nan 4.340 nan 0.000 0.227 147 L C 0.142 177.002 176.870 -0.016 0.000 1.127 147 L CA -0.505 54.337 54.840 0.003 0.000 0.884 147 L CB -0.013 42.051 42.059 0.009 0.000 1.065 147 L HN -0.386 7.834 8.230 0.031 0.029 0.457 148 S N 1.322 117.022 115.700 -0.001 0.000 2.528 148 S HA 0.212 nan 4.470 nan 0.000 0.277 148 S C -0.531 173.983 174.600 -0.143 0.000 1.297 148 S CA -2.753 55.435 58.200 -0.019 0.000 1.052 148 S CB 1.150 64.389 63.200 0.064 0.000 0.917 148 S HN -0.424 7.717 8.310 0.023 0.182 0.492 149 P HA 0.127 nan 4.420 nan 0.000 0.255 149 P C -1.429 175.244 177.300 -1.044 0.000 1.301 149 P CA 0.187 62.867 63.100 -0.701 0.000 0.817 149 P CB 0.019 31.182 31.700 -0.894 0.000 1.259 150 F N -0.787 119.103 119.950 -0.100 0.000 2.588 150 F HA 0.182 nan 4.527 nan 0.000 0.310 150 F C -1.559 174.221 175.800 -0.033 0.000 1.082 150 F CA -1.284 56.637 58.000 -0.132 0.000 0.929 150 F CB 2.903 41.855 39.000 -0.080 0.000 1.254 150 F HN -0.365 7.770 8.300 -0.128 0.088 0.455 151 Y N 0.517 120.883 120.300 0.110 0.000 2.308 151 Y HA 0.047 nan 4.550 nan 0.000 0.329 151 Y C 0.154 175.964 175.900 -0.149 0.000 1.111 151 Y CA -2.333 55.719 58.100 -0.080 0.000 1.179 151 Y CB 0.371 38.752 38.460 -0.132 0.000 1.201 151 Y HN 0.165 8.560 8.280 0.191 0.000 0.483 152 S N 1.452 117.083 115.700 -0.115 0.000 2.558 152 S HA -0.220 nan 4.470 nan 0.000 0.287 152 S C 0.940 175.566 174.600 0.043 0.000 1.321 152 S CA 0.645 58.753 58.200 -0.152 0.000 1.048 152 S CB 0.550 63.675 63.200 -0.125 0.000 0.844 152 S HN 0.335 8.556 8.310 -0.148 0.000 0.512 153 E N 3.429 123.718 120.200 0.147 0.000 2.474 153 E HA 0.053 nan 4.350 nan 0.000 0.194 153 E C -0.186 176.616 176.600 0.337 0.000 1.041 153 E CA -0.391 56.108 56.400 0.165 0.000 0.874 153 E CB 0.645 30.398 29.700 0.088 0.000 0.914 153 E HN 0.668 9.145 8.360 0.195 0.000 0.498 154 R N -0.752 119.998 120.500 0.415 0.000 2.686 154 R HA 0.505 nan 4.340 nan 0.000 0.283 154 R C -2.085 174.479 176.300 0.441 0.000 0.978 154 R CA -1.428 54.895 56.100 0.372 0.000 0.897 154 R CB 3.544 34.013 30.300 0.282 0.000 1.192 154 R HN -0.776 7.737 8.270 0.480 0.045 0.457 155 L N 5.262 126.681 121.223 0.327 0.000 2.584 155 L HA -0.045 nan 4.340 nan 0.000 0.272 155 L C -2.038 174.869 176.870 0.061 0.000 1.195 155 L CA 0.620 55.538 54.840 0.130 0.000 0.920 155 L CB 0.269 42.338 42.059 0.017 0.000 1.173 155 L HN 0.495 8.853 8.230 0.213 0.000 0.489 156 K N 5.381 125.729 120.400 -0.087 0.000 2.159 156 K HA 0.646 nan 4.320 nan 0.000 0.266 156 K C -1.642 174.829 176.600 -0.216 0.000 0.975 156 K CA -1.846 54.340 56.287 -0.169 0.000 0.865 156 K CB 0.858 33.240 32.500 -0.197 0.000 1.087 156 K HN 0.463 8.612 8.250 -0.169 0.000 0.446 157 E N 0.480 120.552 120.200 -0.214 0.000 2.248 157 E HA 0.720 nan 4.350 nan 0.000 0.267 157 E C -2.216 174.144 176.600 -0.400 0.000 0.877 157 E CA -1.847 54.401 56.400 -0.252 0.000 0.759 157 E CB 3.165 32.857 29.700 -0.013 0.000 1.182 157 E HN 0.325 8.563 8.360 -0.203 0.000 0.418 158 A N 2.237 124.817 122.820 -0.400 0.000 2.435 158 A HA 0.642 nan 4.320 nan 0.000 0.304 158 A C -2.422 175.012 177.584 -0.250 0.000 1.064 158 A CA -1.114 50.609 52.037 -0.523 0.000 0.727 158 A CB 3.676 22.471 19.000 -0.341 0.000 1.284 158 A HN 1.012 8.881 8.150 -0.287 0.109 0.415 159 H N 0.877 120.076 119.070 0.214 0.000 2.459 159 H HA 0.769 nan 4.556 nan 0.000 0.332 159 H C -0.600 174.849 175.328 0.200 0.000 1.094 159 H CA -1.283 54.882 56.048 0.195 0.000 1.224 159 H CB 1.342 31.223 29.762 0.197 0.000 1.449 159 H HN -0.141 8.225 8.280 0.143 0.000 0.484 160 V N -1.386 118.661 119.914 0.222 0.000 3.160 160 V HA 0.809 nan 4.120 nan 0.000 0.310 160 V C -2.020 174.162 176.094 0.146 0.000 1.181 160 V CA -2.808 59.595 62.300 0.172 0.000 1.047 160 V CB 4.074 35.975 31.823 0.130 0.000 1.068 160 V HN 0.958 9.150 8.190 0.186 0.110 0.441 161 R N -1.051 119.577 120.500 0.213 0.000 2.445 161 R HA 0.696 nan 4.340 nan 0.000 0.308 161 R C -0.069 176.404 176.300 0.288 0.000 0.961 161 R CA -1.994 54.253 56.100 0.244 0.000 0.862 161 R CB 2.156 32.656 30.300 0.333 0.000 1.144 161 R HN 0.499 8.834 8.270 0.277 0.101 0.447 162 L N 4.129 125.425 121.223 0.122 0.000 2.490 162 L HA -0.166 nan 4.340 nan 0.000 0.274 162 L C -0.674 176.206 176.870 0.017 0.000 1.201 162 L CA 1.026 55.885 54.840 0.031 0.000 0.869 162 L CB -0.353 41.665 42.059 -0.069 0.000 1.123 162 L HN 0.180 8.460 8.230 0.082 0.000 0.484 163 Y N 4.542 124.647 120.300 -0.325 0.000 2.326 163 Y HA 0.015 nan 4.550 nan 0.000 0.324 163 Y C -1.648 173.841 175.900 -0.685 0.000 1.291 163 Y CA -2.606 55.109 58.100 -0.642 0.000 1.348 163 Y CB -0.684 37.565 38.460 -0.351 0.000 1.294 163 Y HN -0.031 8.215 8.280 0.109 0.100 0.525 164 P HA 0.215 nan 4.420 nan 0.000 0.275 164 P C 0.520 177.670 177.300 -0.249 0.000 1.227 164 P CA -0.365 62.442 63.100 -0.488 0.000 0.781 164 P CB 0.682 32.094 31.700 -0.480 0.000 0.906 165 S N 6.022 121.617 115.700 -0.175 0.000 2.380 165 S HA -0.389 nan 4.470 nan 0.000 0.229 165 S C 1.720 176.266 174.600 -0.091 0.000 1.043 165 S CA 3.569 61.704 58.200 -0.107 0.000 1.038 165 S CB -0.494 62.660 63.200 -0.077 0.000 0.872 165 S HN 0.642 8.843 8.310 -0.182 0.000 0.456 166 S N 1.940 117.587 115.700 -0.089 0.000 2.420 166 S HA -0.253 nan 4.470 nan 0.000 0.237 166 S C 1.253 175.799 174.600 -0.090 0.000 1.023 166 S CA 2.816 60.988 58.200 -0.047 0.000 0.991 166 S CB -0.408 62.779 63.200 -0.022 0.000 0.792 166 S HN 0.319 8.551 8.310 -0.106 0.014 0.488 167 R N -1.771 118.601 120.500 -0.214 0.000 2.365 167 R HA 0.203 nan 4.340 nan 0.000 0.223 167 R C -0.053 175.933 176.300 -0.523 0.000 0.899 167 R CA -0.172 55.595 56.100 -0.555 0.000 1.059 167 R CB 0.783 30.897 30.300 -0.310 0.000 1.086 167 R HN 0.103 8.089 8.270 -0.183 0.174 0.522 168 c N 1.851 120.326 118.600 -0.209 0.000 2.298 168 c HA 0.114 nan 4.570 nan 0.000 0.451 168 c C 0.321 174.399 174.090 -0.021 0.000 1.028 168 c CA -0.072 56.188 56.329 -0.115 0.000 1.324 168 c CB -3.143 39.313 42.510 -0.090 0.000 1.534 168 c HN -0.241 7.768 8.230 -0.160 0.125 0.528 169 Q N 4.665 124.527 119.800 0.103 0.000 2.049 169 Q HA -0.403 nan 4.340 nan 0.000 0.174 169 Q C 0.331 176.281 176.000 -0.083 0.000 2.917 169 Q CA 2.653 58.429 55.803 -0.044 0.000 0.245 169 Q CB -1.606 27.020 28.738 -0.186 0.000 0.250 169 Q HN 0.523 8.888 8.270 0.158 0.000 0.396 170 H N -1.456 117.652 119.070 0.063 0.000 2.559 170 H HA -0.061 nan 4.556 nan 0.000 0.273 170 H C -0.595 174.767 175.328 0.057 0.000 1.000 170 H CA 0.294 56.382 56.048 0.066 0.000 1.195 170 H CB -0.186 29.625 29.762 0.081 0.000 1.368 170 H HN 0.317 8.781 8.280 0.306 0.000 0.592 171 L N -0.929 120.395 121.223 0.168 0.000 2.784 171 L HA 0.284 nan 4.340 nan 0.000 0.241 171 L C -0.688 176.272 176.870 0.150 0.000 1.352 171 L CA -1.237 53.691 54.840 0.147 0.000 0.911 171 L CB -0.218 41.943 42.059 0.169 0.000 1.227 171 L HN -0.748 7.378 8.230 0.170 0.206 0.501 172 L N -0.329 120.956 121.223 0.103 0.000 3.829 172 L HA -0.509 nan 4.340 nan 0.000 0.440 172 L C -0.347 176.569 176.870 0.078 0.000 1.192 172 L CA 0.804 55.694 54.840 0.084 0.000 0.848 172 L CB -2.415 39.699 42.059 0.091 0.000 1.744 172 L HN 0.350 8.632 8.230 0.087 0.000 0.920 173 N N -6.471 112.271 118.700 0.070 0.000 2.778 173 N HA -0.429 nan 4.740 nan 0.000 0.249 173 N C 0.201 175.750 175.510 0.065 0.000 1.069 173 N CA 1.978 55.062 53.050 0.056 0.000 0.831 173 N CB -0.246 38.262 38.487 0.034 0.000 1.142 173 N HN -0.133 8.272 8.380 0.071 0.018 0.573 174 R N -1.550 119.011 120.500 0.102 0.000 3.074 174 R HA 0.142 nan 4.340 nan 0.000 0.193 174 R C 0.394 176.749 176.300 0.091 0.000 0.992 174 R CA -0.612 55.540 56.100 0.087 0.000 1.177 174 R CB 0.231 30.623 30.300 0.153 0.000 0.860 174 R HN -0.101 8.190 8.270 0.136 0.061 0.490 175 T N 0.550 115.151 114.554 0.079 0.000 2.876 175 T HA 0.280 nan 4.350 nan 0.000 0.289 175 T C -0.971 173.855 174.700 0.209 0.000 1.014 175 T CA -0.588 61.568 62.100 0.094 0.000 0.986 175 T CB 2.022 70.899 68.868 0.016 0.000 1.021 175 T HN -0.382 7.867 8.240 0.014 0.000 0.458 176 V N 4.758 124.787 119.914 0.191 0.000 2.447 176 V HA 0.305 nan 4.120 nan 0.000 0.292 176 V C -0.268 175.911 176.094 0.141 0.000 1.021 176 V CA -0.646 61.789 62.300 0.226 0.000 0.850 176 V CB 0.888 32.821 31.823 0.183 0.000 1.005 176 V HN 0.404 8.676 8.190 0.136 0.000 0.426 177 T N 3.184 117.824 114.554 0.143 0.000 2.902 177 T HA 0.274 nan 4.350 nan 0.000 0.280 177 T C -0.037 174.712 174.700 0.080 0.000 0.992 177 T CA -1.898 60.258 62.100 0.094 0.000 1.015 177 T CB 2.181 71.101 68.868 0.087 0.000 1.044 177 T HN 0.128 8.483 8.240 0.192 0.000 0.520 178 D N 0.423 120.850 120.400 0.046 0.000 2.652 178 D HA -0.035 nan 4.640 nan 0.000 0.247 178 D C -0.512 175.798 176.300 0.016 0.000 1.232 178 D CA 0.933 54.948 54.000 0.025 0.000 0.863 178 D CB -1.215 39.587 40.800 0.004 0.000 1.023 178 D HN 0.291 8.683 8.370 0.037 0.000 0.474 179 N N -2.103 116.634 118.700 0.061 0.000 2.118 179 N HA 0.212 nan 4.740 nan 0.000 0.226 179 N C -1.519 174.091 175.510 0.167 0.000 1.305 179 N CA -0.262 52.845 53.050 0.095 0.000 0.890 179 N CB 2.681 41.258 38.487 0.150 0.000 1.118 179 N HN -0.119 8.191 8.380 0.090 0.124 0.511 180 M N -0.049 119.628 119.600 0.129 0.000 2.528 180 M HA 0.652 nan 4.480 nan 0.000 0.321 180 M C -1.824 174.515 176.300 0.065 0.000 1.153 180 M CA -0.125 55.251 55.300 0.127 0.000 0.951 180 M CB 3.703 36.409 32.600 0.177 0.000 1.705 180 M HN -0.421 7.867 8.290 0.101 0.062 0.451 181 L N -3.140 118.111 121.223 0.046 0.000 2.445 181 L HA 0.573 nan 4.340 nan 0.000 0.262 181 L C -2.387 174.473 176.870 -0.016 0.000 0.974 181 L CA -1.186 53.654 54.840 0.001 0.000 0.822 181 L CB 3.925 45.982 42.059 -0.005 0.000 1.339 181 L HN 0.931 9.096 8.230 0.069 0.106 0.409 182 c N 2.203 120.745 118.600 -0.097 0.000 2.370 182 c HA 0.898 nan 4.570 nan 0.000 0.354 182 c C -0.750 173.197 174.090 -0.238 0.000 1.218 182 c CA -0.900 55.308 56.329 -0.202 0.000 2.154 182 c CB 1.014 43.317 42.510 -0.346 0.000 2.391 182 c HN 0.662 8.834 8.230 -0.097 0.000 0.540 183 A N 1.941 124.583 122.820 -0.296 0.000 2.532 183 A HA 0.754 nan 4.320 nan 0.000 0.296 183 A C -2.346 175.142 177.584 -0.161 0.000 1.058 183 A CA -0.067 51.843 52.037 -0.212 0.000 0.729 183 A CB 2.734 21.512 19.000 -0.370 0.000 1.285 183 A HN 0.329 8.352 8.150 -0.212 0.000 0.396 184 G N 0.817 109.668 108.800 0.086 0.000 2.619 184 G HA2 0.518 nan 3.960 nan 0.000 0.305 184 G HA3 0.518 nan 3.960 nan 0.000 0.305 184 G C -2.393 172.729 174.900 0.370 0.000 1.330 184 G CA 0.356 45.566 45.100 0.184 0.000 0.789 184 G HN 0.178 8.742 8.290 0.457 0.000 0.487 185 D N 0.174 120.726 120.400 0.254 0.000 2.562 185 D HA 0.133 nan 4.640 nan 0.000 0.271 185 D C 0.162 176.562 176.300 0.165 0.000 1.198 185 D CA -0.645 53.455 54.000 0.165 0.000 1.071 185 D CB 1.516 42.355 40.800 0.066 0.000 1.011 185 D HN 0.126 8.616 8.370 0.201 0.000 0.327 186 N N -0.896 117.814 118.700 0.016 0.000 1.914 186 N HA -0.254 nan 4.740 nan 0.000 0.307 186 N C -0.042 175.487 175.510 0.033 0.000 1.207 186 N CA 0.898 53.966 53.050 0.031 0.000 0.818 186 N CB 0.110 38.621 38.487 0.039 0.000 1.034 186 N HN 0.146 8.536 8.380 0.018 0.000 0.488 187 L N 1.536 122.791 121.223 0.054 0.000 2.346 187 L HA 0.191 nan 4.340 nan 0.000 0.276 187 L C -0.415 176.554 176.870 0.165 0.000 1.006 187 L CA -1.327 53.544 54.840 0.051 0.000 0.817 187 L CB 2.011 44.092 42.059 0.037 0.000 1.272 187 L HN 0.223 8.485 8.230 0.054 0.000 0.421 188 H N 2.615 121.690 119.070 0.008 0.000 2.683 188 H HA -0.045 nan 4.556 nan 0.000 0.339 188 H C -1.648 173.688 175.328 0.012 0.000 1.081 188 H CA 0.149 56.192 56.048 -0.009 0.000 1.432 188 H CB 1.190 30.944 29.762 -0.013 0.000 1.462 188 H HN -0.018 8.527 8.280 0.027 -0.248 0.557 189 D N 0.848 121.311 120.400 0.105 0.000 2.884 189 D HA 0.019 nan 4.640 nan 0.000 0.255 189 D C -2.280 174.030 176.300 0.017 0.000 1.142 189 D CA -0.145 53.897 54.000 0.069 0.000 0.726 189 D CB 2.573 43.400 40.800 0.045 0.000 1.436 189 D HN -0.398 8.000 8.370 0.047 0.000 0.441 190 A N 0.376 123.202 122.820 0.010 0.000 2.280 190 A HA 0.514 nan 4.320 nan 0.000 0.268 190 A C -1.864 175.687 177.584 -0.054 0.000 1.111 190 A CA -0.903 51.112 52.037 -0.036 0.000 0.814 190 A CB 1.485 20.451 19.000 -0.057 0.000 1.093 190 A HN 0.146 8.327 8.150 0.052 0.000 0.498 191 c N -2.775 115.797 118.600 -0.047 0.000 3.320 191 c HA 0.243 nan 4.570 nan 0.000 0.335 191 c C -1.370 172.716 174.090 -0.007 0.000 1.430 191 c CA -0.956 55.359 56.329 -0.024 0.000 1.271 191 c CB 3.522 46.036 42.510 0.006 0.000 1.609 191 c HN 0.167 8.625 8.230 -0.050 -0.258 0.457 192 Q N 2.789 122.607 119.800 0.029 0.000 2.478 192 Q HA -0.260 nan 4.340 nan 0.000 0.323 192 Q C 0.680 176.717 176.000 0.063 0.000 1.087 192 Q CA 2.743 58.588 55.803 0.071 0.000 1.056 192 Q CB -0.870 27.939 28.738 0.118 0.000 1.018 192 Q HN 0.837 9.126 8.270 0.031 0.000 0.387 193 G N 5.178 113.983 108.800 0.009 0.000 2.316 193 G HA2 -0.344 nan 3.960 nan 0.000 0.203 193 G HA3 -0.344 nan 3.960 nan 0.000 0.203 193 G C 0.405 175.327 174.900 0.037 0.000 0.999 193 G CA 0.468 45.523 45.100 -0.074 0.000 0.649 193 G HN 0.625 8.929 8.290 0.023 0.000 0.489 194 D N 1.776 122.166 120.400 -0.017 0.000 2.355 194 D HA 0.045 nan 4.640 nan 0.000 0.218 194 D C -0.009 176.271 176.300 -0.034 0.000 1.004 194 D CA 1.189 55.171 54.000 -0.029 0.000 0.880 194 D CB 0.345 41.111 40.800 -0.057 0.000 0.911 194 D HN 0.452 8.619 8.370 -0.024 0.188 0.528 195 S N -1.419 114.257 115.700 -0.039 0.000 2.566 195 S HA -0.099 nan 4.470 nan 0.000 0.280 195 S C 1.115 175.655 174.600 -0.099 0.000 1.343 195 S CA 2.162 60.336 58.200 -0.044 0.000 1.036 195 S CB 0.213 63.402 63.200 -0.019 0.000 0.866 195 S HN -0.333 7.908 8.310 -0.028 0.052 0.526 196 G N 2.800 111.557 108.800 -0.070 0.000 2.162 196 G HA2 -0.425 nan 3.960 nan 0.000 0.260 196 G HA3 -0.425 nan 3.960 nan 0.000 0.260 196 G C -0.519 174.376 174.900 -0.007 0.000 0.976 196 G CA 0.369 45.432 45.100 -0.061 0.000 0.655 196 G HN 0.415 8.690 8.290 -0.026 0.000 0.533 197 G N -0.041 108.761 108.800 0.003 0.000 2.488 197 G HA2 0.435 nan 3.960 nan 0.000 0.318 197 G HA3 0.435 nan 3.960 nan 0.000 0.318 197 G C -2.882 172.062 174.900 0.073 0.000 1.188 197 G CA -2.606 42.511 45.100 0.028 0.000 0.944 197 G HN -0.681 7.537 8.290 -0.009 0.067 0.495 198 P HA 0.568 nan 4.420 nan 0.000 0.280 198 P C -1.993 175.367 177.300 0.101 0.000 1.272 198 P CA -0.745 62.423 63.100 0.114 0.000 0.819 198 P CB 1.636 33.446 31.700 0.183 0.000 1.122 199 L N 0.353 121.612 121.223 0.060 0.000 2.518 199 L HA 0.508 nan 4.340 nan 0.000 0.262 199 L C -2.446 174.399 176.870 -0.043 0.000 0.982 199 L CA -0.483 54.331 54.840 -0.044 0.000 0.873 199 L CB 1.721 43.631 42.059 -0.249 0.000 1.198 199 L HN -0.420 7.840 8.230 0.051 0.000 0.427 200 V N 1.262 121.178 119.914 0.003 0.000 2.994 200 V HA 0.880 nan 4.120 nan 0.000 0.318 200 V C -1.636 174.453 176.094 -0.007 0.000 1.085 200 V CA -3.543 58.757 62.300 -0.000 0.000 0.998 200 V CB 3.234 35.095 31.823 0.063 0.000 1.063 200 V HN 0.624 8.833 8.190 0.032 0.000 0.447 201 c N -0.190 118.394 118.600 -0.027 0.000 3.080 201 c HA 0.781 nan 4.570 nan 0.000 0.307 201 c C -1.563 172.511 174.090 -0.027 0.000 1.311 201 c CA -1.329 54.986 56.329 -0.023 0.000 1.533 201 c CB 3.774 46.262 42.510 -0.038 0.000 1.970 201 c HN 0.251 8.452 8.230 -0.049 0.000 0.467 202 L N 0.115 121.325 121.223 -0.022 0.000 2.397 202 L HA 0.274 nan 4.340 nan 0.000 0.271 202 L C -1.193 175.660 176.870 -0.029 0.000 1.148 202 L CA 0.282 55.108 54.840 -0.024 0.000 0.825 202 L CB 0.719 42.765 42.059 -0.022 0.000 1.117 202 L HN 0.453 8.671 8.230 -0.019 0.000 0.456 203 N N 5.801 124.482 118.700 -0.033 0.000 2.599 203 N HA 0.123 nan 4.740 nan 0.000 0.283 203 N C -1.320 174.174 175.510 -0.027 0.000 1.160 203 N CA 0.404 53.435 53.050 -0.032 0.000 0.869 203 N CB 1.936 40.399 38.487 -0.041 0.000 1.448 203 N HN 0.808 9.059 8.380 -0.034 0.108 0.535 204 D N 5.418 125.806 120.400 -0.020 0.000 2.708 204 D HA -0.247 nan 4.640 nan 0.000 0.236 204 D C 0.102 176.395 176.300 -0.013 0.000 1.146 204 D CA 0.792 54.783 54.000 -0.015 0.000 0.662 204 D CB -0.401 40.390 40.800 -0.016 0.000 1.059 204 D HN 0.385 8.744 8.370 -0.019 0.000 0.428 205 G N -4.981 103.812 108.800 -0.012 0.000 2.205 205 G HA2 -0.414 nan 3.960 nan 0.000 0.261 205 G HA3 -0.414 nan 3.960 nan 0.000 0.261 205 G C -0.865 174.032 174.900 -0.005 0.000 0.980 205 G CA -0.061 45.036 45.100 -0.005 0.000 0.632 205 G HN -0.075 8.203 8.290 -0.013 0.004 0.533 206 R N -0.023 120.466 120.500 -0.019 0.000 2.711 206 R HA 0.302 nan 4.340 nan 0.000 0.284 206 R C -0.850 175.415 176.300 -0.058 0.000 0.968 206 R CA -2.050 54.031 56.100 -0.031 0.000 0.924 206 R CB 1.879 32.153 30.300 -0.043 0.000 1.162 206 R HN 0.007 8.075 8.270 -0.024 0.187 0.465 207 M N 2.369 121.920 119.600 -0.082 0.000 2.227 207 M HA 0.130 nan 4.480 nan 0.000 0.349 207 M C -0.580 175.581 176.300 -0.231 0.000 1.443 207 M CA -1.320 53.904 55.300 -0.126 0.000 1.110 207 M CB -1.260 31.267 32.600 -0.120 0.000 1.773 207 M HN 0.599 8.743 8.290 -0.058 0.112 0.463 208 T N 6.003 120.461 114.554 -0.159 0.000 2.812 208 T HA 0.539 nan 4.350 nan 0.000 0.282 208 T C -1.326 173.290 174.700 -0.141 0.000 0.990 208 T CA -0.363 61.642 62.100 -0.159 0.000 0.960 208 T CB 2.012 70.821 68.868 -0.098 0.000 0.948 208 T HN 1.024 9.091 8.240 -0.105 0.110 0.438 209 L N 7.708 128.835 121.223 -0.161 0.000 2.534 209 L HA -0.095 nan 4.340 nan 0.000 0.271 209 L C -1.244 175.593 176.870 -0.055 0.000 1.178 209 L CA 1.465 56.244 54.840 -0.102 0.000 0.907 209 L CB 0.501 42.510 42.059 -0.084 0.000 1.164 209 L HN 0.371 8.488 8.230 -0.189 0.000 0.482 210 V N 6.202 126.090 119.914 -0.043 0.000 3.307 210 V HA 0.382 nan 4.120 nan 0.000 0.244 210 V C -0.905 175.185 176.094 -0.007 0.000 1.196 210 V CA 0.648 62.926 62.300 -0.036 0.000 1.132 210 V CB 1.952 33.734 31.823 -0.067 0.000 0.875 210 V HN 0.657 8.818 8.190 -0.047 0.000 0.468 211 G N -3.559 105.243 108.800 0.004 0.000 2.660 211 G HA2 0.556 nan 3.960 nan 0.000 0.290 211 G HA3 0.556 nan 3.960 nan 0.000 0.290 211 G C -3.479 171.497 174.900 0.126 0.000 1.432 211 G CA -0.254 44.890 45.100 0.073 0.000 0.807 211 G HN -0.639 7.642 8.290 -0.015 0.000 0.485 212 I N -0.521 120.141 120.570 0.153 0.000 2.493 212 I HA 0.456 nan 4.170 nan 0.000 0.298 212 I C -0.184 176.017 176.117 0.140 0.000 0.998 212 I CA -1.608 59.768 61.300 0.127 0.000 1.137 212 I CB 3.362 41.390 38.000 0.047 0.000 1.310 212 I HN -0.258 8.004 8.210 0.143 0.034 0.445 213 I N 7.518 128.142 120.570 0.090 0.000 2.576 213 I HA -0.249 nan 4.170 nan 0.000 0.288 213 I C -0.400 175.636 176.117 -0.135 0.000 1.126 213 I CA 1.679 62.902 61.300 -0.128 0.000 1.362 213 I CB -1.611 36.351 38.000 -0.063 0.000 1.419 213 I HN 0.536 8.809 8.210 0.105 0.000 0.533 214 S N 9.867 125.416 115.700 -0.252 0.000 2.527 214 S HA 0.285 nan 4.470 nan 0.000 0.225 214 S C -0.125 174.349 174.600 -0.211 0.000 1.046 214 S CA 1.292 59.429 58.200 -0.104 0.000 0.929 214 S CB 2.236 65.471 63.200 0.059 0.000 0.851 214 S HN 0.027 8.046 8.310 -0.485 0.000 0.565 215 W N -1.307 119.685 121.300 -0.514 0.000 2.895 215 W HA 0.237 nan 4.660 nan 0.000 0.377 215 W C -2.379 173.919 176.519 -0.368 0.000 1.191 215 W CA -0.245 56.772 57.345 -0.548 0.000 1.179 215 W CB 0.955 29.931 29.460 -0.806 0.000 1.469 215 W HN -0.293 7.523 8.180 -0.607 0.000 0.577 216 G N -1.444 107.345 108.800 -0.019 0.000 2.376 216 G HA2 -0.035 nan 3.960 nan 0.000 0.302 216 G HA3 -0.035 nan 3.960 nan 0.000 0.302 216 G C -1.283 173.629 174.900 0.019 0.000 1.586 216 G CA -0.427 44.552 45.100 -0.201 0.000 0.907 216 G HN -0.291 8.139 8.290 0.233 0.000 0.655 220 c N 2.474 121.080 118.600 0.011 0.000 3.327 220 c HA 0.169 nan 4.570 nan 0.000 0.281 220 c C -1.098 173.003 174.090 0.018 0.000 2.479 220 c CA -1.085 55.248 56.329 0.007 0.000 1.427 220 c CB -0.957 41.563 42.510 0.017 0.000 2.734 220 c HN 0.382 8.623 8.230 0.018 0.000 0.491 221 Q N -0.671 119.147 119.800 0.030 0.000 2.574 221 Q HA 0.117 nan 4.340 nan 0.000 0.265 221 Q C -1.717 174.313 176.000 0.050 0.000 0.975 221 Q CA -0.159 55.666 55.803 0.036 0.000 0.923 221 Q CB 3.828 32.587 28.738 0.034 0.000 1.518 221 Q HN -0.497 7.785 8.270 0.021 0.000 0.401 222 K N 2.238 122.668 120.400 0.051 0.000 2.276 222 K HA -0.135 nan 4.320 nan 0.000 0.259 222 K C -0.851 175.800 176.600 0.086 0.000 1.001 222 K CA 0.493 56.818 56.287 0.064 0.000 0.927 222 K CB 0.013 32.540 32.500 0.045 0.000 0.969 222 K HN 0.344 8.619 8.250 0.042 0.000 0.490 223 D N -4.231 116.241 120.400 0.120 0.000 3.039 223 D HA -0.431 nan 4.640 nan 0.000 0.222 223 D C -1.244 175.159 176.300 0.172 0.000 1.179 223 D CA 1.368 55.462 54.000 0.157 0.000 0.880 223 D CB -0.654 40.215 40.800 0.115 0.000 1.115 223 D HN 0.517 8.960 8.370 0.122 0.000 0.416 224 V N -0.393 119.601 119.914 0.133 0.000 2.509 224 V HA 0.275 nan 4.120 nan 0.000 0.289 224 V C -3.055 173.028 176.094 -0.018 0.000 1.026 224 V CA -2.812 59.528 62.300 0.068 0.000 0.872 224 V CB 2.556 34.404 31.823 0.042 0.000 1.017 224 V HN -0.741 7.470 8.190 0.125 0.054 0.436 225 P HA 0.194 nan 4.420 nan 0.000 0.274 225 P C -1.051 176.056 177.300 -0.322 0.000 1.256 225 P CA -0.726 62.139 63.100 -0.391 0.000 0.795 225 P CB 1.414 32.567 31.700 -0.911 0.000 1.038 226 G N -2.830 105.804 108.800 -0.277 0.000 2.437 226 G HA2 0.408 nan 3.960 nan 0.000 0.319 226 G HA3 0.408 nan 3.960 nan 0.000 0.319 226 G C -1.422 173.194 174.900 -0.473 0.000 1.158 226 G CA -1.444 43.436 45.100 -0.367 0.000 0.899 226 G HN -0.490 7.676 8.290 -0.206 0.000 0.502 227 V N 1.304 120.702 119.914 -0.859 0.000 2.398 227 V HA 0.690 nan 4.120 nan 0.000 0.286 227 V C -0.994 174.694 176.094 -0.676 0.000 1.026 227 V CA -1.063 60.758 62.300 -0.799 0.000 0.868 227 V CB 0.066 30.998 31.823 -1.486 0.000 0.982 227 V HN 0.547 8.126 8.190 -1.017 0.000 0.443 228 Y N 5.604 125.753 120.300 -0.251 0.000 2.549 228 Y HA 0.532 nan 4.550 nan 0.000 0.339 228 Y C -0.161 175.716 175.900 -0.038 0.000 1.053 228 Y CA -2.660 55.365 58.100 -0.125 0.000 1.105 228 Y CB 3.641 42.039 38.460 -0.103 0.000 1.258 228 Y HN 1.164 9.392 8.280 0.102 0.113 0.478 229 T N 3.377 118.025 114.554 0.156 0.000 2.794 229 T HA 0.093 nan 4.350 nan 0.000 0.296 229 T C -0.049 174.748 174.700 0.161 0.000 0.949 229 T CA -0.122 62.057 62.100 0.133 0.000 1.101 229 T CB -0.383 68.499 68.868 0.024 0.000 0.905 229 T HN 0.845 9.109 8.240 0.156 0.070 0.516 230 K N 7.669 128.191 120.400 0.203 0.000 2.079 230 K HA -0.074 nan 4.320 nan 0.000 0.255 230 K C 1.002 177.739 176.600 0.229 0.000 1.114 230 K CA 0.444 56.827 56.287 0.160 0.000 1.056 230 K CB -1.048 31.513 32.500 0.101 0.000 1.176 230 K HN 0.643 8.922 8.250 0.235 0.111 0.353 231 V N 4.678 124.689 119.914 0.162 0.000 2.250 231 V HA -0.533 nan 4.120 nan 0.000 0.250 231 V C 1.914 178.107 176.094 0.165 0.000 1.060 231 V CA 4.247 66.648 62.300 0.168 0.000 1.030 231 V CB -0.805 31.071 31.823 0.089 0.000 0.643 231 V HN 0.133 8.391 8.190 0.113 0.000 0.445 232 T N -2.039 112.566 114.554 0.085 0.000 2.624 232 T HA -0.484 nan 4.350 nan 0.000 0.266 232 T C 2.065 176.781 174.700 0.027 0.000 1.050 232 T CA 4.051 66.177 62.100 0.044 0.000 1.163 232 T CB -0.798 68.077 68.868 0.011 0.000 0.861 232 T HN 0.220 8.500 8.240 0.067 0.000 0.443 233 N N 1.816 120.502 118.700 -0.023 0.000 2.205 233 N HA -0.251 nan 4.740 nan 0.000 0.186 233 N C 1.246 176.589 175.510 -0.278 0.000 1.015 233 N CA 2.545 55.473 53.050 -0.203 0.000 0.862 233 N CB -0.270 37.988 38.487 -0.382 0.000 0.986 233 N HN -0.298 8.087 8.380 0.008 0.000 0.429 234 Y N -3.652 116.675 120.300 0.045 0.000 2.468 234 Y HA 0.066 nan 4.550 nan 0.000 0.268 234 Y C 0.546 176.555 175.900 0.183 0.000 1.177 234 Y CA -0.502 57.661 58.100 0.105 0.000 1.265 234 Y CB -0.402 38.070 38.460 0.020 0.000 1.103 234 Y HN -0.131 8.157 8.280 0.232 0.131 0.522 235 L N 0.598 121.948 121.223 0.213 0.000 1.978 235 L HA -0.585 nan 4.340 nan 0.000 0.218 235 L C 1.463 178.428 176.870 0.158 0.000 1.075 235 L CA 4.049 58.982 54.840 0.156 0.000 0.767 235 L CB -0.467 41.640 42.059 0.080 0.000 0.890 235 L HN -0.511 7.625 8.230 0.144 0.180 0.434 236 D N -3.236 117.249 120.400 0.143 0.000 2.144 236 D HA -0.303 nan 4.640 nan 0.000 0.199 236 D C 1.498 177.902 176.300 0.172 0.000 0.984 236 D CA 2.472 56.541 54.000 0.115 0.000 0.834 236 D CB -1.208 39.642 40.800 0.083 0.000 0.955 236 D HN 0.032 8.475 8.370 0.123 0.000 0.465 237 W N 1.082 122.441 121.300 0.098 0.000 2.358 237 W HA -0.315 nan 4.660 nan 0.000 0.303 237 W C 1.524 178.093 176.519 0.085 0.000 1.208 237 W CA 3.395 60.821 57.345 0.135 0.000 1.274 237 W CB 0.334 29.975 29.460 0.302 0.000 1.138 237 W HN -0.533 7.916 8.180 0.448 0.000 0.515 238 I N -2.332 118.481 120.570 0.405 0.000 2.614 238 I HA -0.555 nan 4.170 nan 0.000 0.258 238 I C 1.566 177.645 176.117 -0.063 0.000 1.189 238 I CA 3.122 64.538 61.300 0.193 0.000 1.462 238 I CB -0.410 37.738 38.000 0.247 0.000 1.092 238 I HN 0.166 8.689 8.210 0.518 -0.002 0.442 239 R N -1.089 119.385 120.500 -0.044 0.000 2.057 239 R HA -0.236 nan 4.340 nan 0.000 0.229 239 R C 2.081 178.262 176.300 -0.198 0.000 1.136 239 R CA 2.286 58.320 56.100 -0.111 0.000 0.952 239 R CB -0.429 29.841 30.300 -0.050 0.000 0.848 239 R HN -0.566 7.616 8.270 0.050 0.118 0.430 240 D N -0.311 119.968 120.400 -0.203 0.000 2.078 240 D HA -0.248 nan 4.640 nan 0.000 0.193 240 D C 1.668 177.757 176.300 -0.353 0.000 0.990 240 D CA 2.801 56.652 54.000 -0.248 0.000 0.827 240 D CB 0.065 40.726 40.800 -0.231 0.000 0.975 240 D HN 0.064 8.348 8.370 -0.145 0.000 0.451 241 N N -2.345 116.047 118.700 -0.514 0.000 2.405 241 N HA -0.272 nan 4.740 nan 0.000 0.189 241 N C 1.544 176.715 175.510 -0.565 0.000 1.021 241 N CA 2.037 54.761 53.050 -0.542 0.000 0.891 241 N CB 0.195 38.207 38.487 -0.792 0.000 0.955 241 N HN -0.347 7.673 8.380 -0.601 0.000 0.443 242 M N -0.562 118.600 119.600 -0.729 0.000 2.854 242 M HA -0.025 nan 4.480 nan 0.000 0.251 242 M C -1.191 174.808 176.300 -0.502 0.000 1.301 242 M CA -0.459 54.203 55.300 -1.062 0.000 1.059 242 M CB -0.643 31.278 32.600 -1.133 0.000 1.419 242 M HN -0.958 6.925 8.290 -0.580 0.059 0.467 243 R N 1.880 122.208 120.500 -0.286 0.000 2.449 243 R HA 0.088 nan 4.340 nan 0.000 0.296 243 R C -1.268 174.993 176.300 -0.065 0.000 1.047 243 R CA -2.440 53.569 56.100 -0.151 0.000 1.018 243 R CB -0.877 29.354 30.300 -0.114 0.000 0.962 243 R HN -0.820 7.190 8.270 -0.281 0.091 0.428 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 244 P CB 0.000 31.687 31.700 -0.022 0.000 0.726