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 2h1l_1_S DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.541 174.600 -0.098 0.000 1.055 91 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 91 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 92 P HA 0.638 nan 4.420 nan 0.000 0.278 92 P C -0.486 176.720 177.300 -0.156 0.000 1.258 92 P CA -0.754 62.221 63.100 -0.208 0.000 0.811 92 P CB 0.795 32.255 31.700 -0.400 0.000 1.063 93 L N 0.499 121.677 121.223 -0.076 0.000 2.375 93 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 93 L C 0.817 177.752 176.870 0.108 0.000 1.058 93 L CA -0.791 54.059 54.840 0.018 0.000 0.803 93 L CB 1.398 43.480 42.059 0.037 0.000 1.212 93 L HN 0.518 nan 8.230 nan 0.000 0.451 94 S N -1.271 114.532 115.700 0.172 0.000 2.565 94 S HA 0.276 4.746 4.470 -0.000 0.000 0.290 94 S C 0.732 175.419 174.600 0.146 0.000 1.150 94 S CA -0.285 58.072 58.200 0.261 0.000 1.058 94 S CB 1.754 65.098 63.200 0.240 0.000 1.032 94 S HN 0.714 nan 8.310 nan 0.000 0.510 95 S N 1.540 117.316 115.700 0.127 0.000 2.377 95 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 95 S C 1.179 175.806 174.600 0.045 0.000 1.030 95 S CA 0.471 58.715 58.200 0.072 0.000 0.970 95 S CB -0.927 62.308 63.200 0.058 0.000 0.830 95 S HN 1.077 nan 8.310 nan 0.000 0.473 96 S N 0.541 116.261 115.700 0.034 0.000 2.624 96 S HA 0.581 5.051 4.470 -0.000 0.000 0.263 96 S C -0.453 174.163 174.600 0.027 0.000 1.287 96 S CA -0.606 57.605 58.200 0.019 0.000 0.990 96 S CB 1.196 64.396 63.200 0.000 0.000 0.950 96 S HN 0.434 nan 8.310 nan 0.000 0.561 97 V N 2.837 122.762 119.914 0.018 0.000 2.675 97 V HA 0.339 4.459 4.120 -0.000 0.000 0.266 97 V C -2.292 173.809 176.094 0.012 0.000 0.974 97 V CA -1.211 61.101 62.300 0.020 0.000 0.890 97 V CB 0.912 32.749 31.823 0.022 0.000 1.055 97 V HN 1.010 nan 8.190 nan 0.000 0.477 98 P HA 0.102 nan 4.420 nan 0.000 0.264 98 P C 0.206 177.513 177.300 0.012 0.000 1.179 98 P CA 0.349 63.454 63.100 0.008 0.000 0.763 98 P CB 0.690 32.394 31.700 0.007 0.000 0.806 99 S N 1.482 117.189 115.700 0.013 0.000 2.603 99 S HA 0.176 4.646 4.470 -0.000 0.000 0.268 99 S C 0.790 175.410 174.600 0.033 0.000 1.317 99 S CA -0.583 57.628 58.200 0.018 0.000 1.012 99 S CB 1.097 64.304 63.200 0.010 0.000 0.926 99 S HN 0.659 nan 8.310 nan 0.000 0.539 100 Q N -0.803 119.020 119.800 0.039 0.000 2.149 100 Q HA 0.265 4.605 4.340 -0.000 0.000 0.221 100 Q C -0.650 175.394 176.000 0.074 0.000 0.807 100 Q CA -0.760 55.075 55.803 0.053 0.000 1.000 100 Q CB 0.112 28.872 28.738 0.037 0.000 1.157 100 Q HN 0.314 nan 8.270 nan 0.000 0.487 101 K N 2.475 122.917 120.400 0.070 0.000 2.472 101 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 101 K C -0.220 176.461 176.600 0.135 0.000 1.028 101 K CA 0.378 56.716 56.287 0.086 0.000 1.045 101 K CB 0.421 32.961 32.500 0.066 0.000 0.902 101 K HN 0.071 nan 8.250 nan 0.000 0.478 102 T N 3.759 118.395 114.554 0.136 0.000 2.817 102 T HA -0.012 4.338 4.350 -0.000 0.000 0.295 102 T C -0.346 174.494 174.700 0.232 0.000 0.958 102 T CA 0.263 62.461 62.100 0.163 0.000 1.157 102 T CB -0.245 68.695 68.868 0.119 0.000 0.898 102 T HN 0.331 nan 8.240 nan 0.000 0.536 103 Y N 3.088 123.453 120.300 0.110 0.000 2.402 103 Y HA 0.273 4.822 4.550 -0.000 0.000 0.325 103 Y C 0.970 176.968 175.900 0.163 0.000 1.009 103 Y CA -0.993 57.176 58.100 0.115 0.000 1.278 103 Y CB 0.810 39.334 38.460 0.108 0.000 1.105 103 Y HN 0.638 nan 8.280 nan 0.000 0.476 104 Q N 4.132 123.816 119.800 -0.193 0.000 2.437 104 Q HA 0.150 4.490 4.340 -0.000 0.000 0.210 104 Q C 1.253 177.050 176.000 -0.339 0.000 0.972 104 Q CA 0.732 56.442 55.803 -0.155 0.000 0.903 104 Q CB 0.095 28.782 28.738 -0.086 0.000 0.967 104 Q HN 1.049 nan 8.270 nan 0.000 0.486 105 G N 0.608 108.746 108.800 -1.103 0.000 2.692 105 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 105 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 105 G C 0.200 174.876 174.900 -0.372 0.000 1.340 105 G CA -0.070 44.403 45.100 -1.045 0.000 0.896 105 G HN 0.277 nan 8.290 nan 0.000 0.570 106 S N -0.125 115.445 115.700 -0.217 0.000 2.671 106 S HA 0.291 4.761 4.470 -0.000 0.000 0.220 106 S C 0.778 175.073 174.600 -0.508 0.000 0.951 106 S CA 1.060 59.069 58.200 -0.318 0.000 0.932 106 S CB -0.081 62.902 63.200 -0.361 0.000 0.777 106 S HN 0.493 nan 8.310 nan 0.000 0.508 107 Y N 0.041 120.301 120.300 -0.067 0.000 2.471 107 Y HA 0.361 4.910 4.550 -0.000 0.000 0.249 107 Y C 1.536 177.439 175.900 0.004 0.000 1.116 107 Y CA -0.258 57.822 58.100 -0.033 0.000 1.240 107 Y CB 0.378 38.801 38.460 -0.062 0.000 1.251 107 Y HN 0.245 nan 8.280 nan 0.000 0.527 108 G N 1.194 110.053 108.800 0.099 0.000 2.225 108 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 108 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 108 G C -0.072 174.922 174.900 0.157 0.000 1.060 108 G CA -0.135 45.014 45.100 0.082 0.000 0.833 108 G HN 0.239 nan 8.290 nan 0.000 0.498 109 F N 1.682 121.636 119.950 0.007 0.000 2.608 109 F HA 0.562 5.089 4.527 -0.000 0.000 0.380 109 F C 0.932 176.757 175.800 0.042 0.000 1.083 109 F CA -0.162 57.846 58.000 0.013 0.000 1.266 109 F CB 0.394 39.380 39.000 -0.023 0.000 1.076 109 F HN 0.402 nan 8.300 nan 0.000 0.574 110 R N 4.726 124.933 120.500 -0.489 0.000 2.962 110 R HA 0.746 5.085 4.340 -0.000 0.000 0.256 110 R C -1.622 174.375 176.300 -0.506 0.000 1.199 110 R CA -1.269 54.572 56.100 -0.432 0.000 1.012 110 R CB 1.518 31.760 30.300 -0.096 0.000 1.289 110 R HN 0.582 nan 8.270 nan 0.000 0.462 111 L N -0.314 120.764 121.223 -0.242 0.000 2.434 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.260 111 L C -0.473 176.246 176.870 -0.252 0.000 0.983 111 L CA -0.899 53.775 54.840 -0.277 0.000 0.820 111 L CB 2.608 44.452 42.059 -0.359 0.000 1.361 111 L HN 0.823 nan 8.230 nan 0.000 0.410 112 G N 1.018 109.590 108.800 -0.381 0.000 2.571 112 G HA2 0.796 4.755 3.960 -0.000 0.000 0.304 112 G HA3 0.796 4.755 3.960 -0.000 0.000 0.304 112 G C -1.760 172.644 174.900 -0.827 0.000 1.314 112 G CA -0.291 44.658 45.100 -0.252 0.000 0.975 112 G HN 0.253 nan 8.290 nan 0.000 0.485 113 F N 0.002 119.766 119.950 -0.310 0.000 2.578 113 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 113 F C -0.384 175.217 175.800 -0.331 0.000 1.094 113 F CA -0.895 56.884 58.000 -0.367 0.000 0.923 113 F CB 2.355 40.959 39.000 -0.659 0.000 1.230 113 F HN 0.153 nan 8.300 nan 0.000 0.450 114 L N 4.229 125.447 121.223 -0.009 0.000 2.385 114 L HA 0.170 4.510 4.340 -0.000 0.000 0.281 114 L C 0.354 177.218 176.870 -0.010 0.000 1.106 114 L CA -0.119 54.706 54.840 -0.025 0.000 0.856 114 L CB -0.431 41.650 42.059 0.035 0.000 1.186 114 L HN 0.425 nan 8.230 nan 0.000 0.453 115 H N 2.994 122.146 119.070 0.136 0.000 3.513 115 H HA 0.050 4.606 4.556 -0.000 0.000 0.253 115 H C 0.629 176.009 175.328 0.087 0.000 1.514 115 H CA 0.004 56.124 56.048 0.121 0.000 1.565 115 H CB 0.056 29.875 29.762 0.096 0.000 1.776 115 H HN 0.517 nan 8.280 nan 0.000 0.562 116 S N 2.146 117.944 115.700 0.162 0.000 2.840 116 S HA 0.172 4.642 4.470 -0.000 0.000 0.235 116 S C 1.361 176.014 174.600 0.089 0.000 0.968 116 S CA 0.196 58.462 58.200 0.111 0.000 1.026 116 S CB -0.136 63.118 63.200 0.091 0.000 0.788 116 S HN 1.018 nan 8.310 nan 0.000 0.487 117 G N 1.982 110.842 108.800 0.101 0.000 2.907 117 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.242 117 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.242 117 G C 0.174 175.087 174.900 0.021 0.000 1.448 117 G CA -0.042 45.090 45.100 0.053 0.000 0.911 117 G HN 0.744 nan 8.290 nan 0.000 0.553 118 T N -2.198 112.349 114.554 -0.012 0.000 3.316 118 T HA 0.782 5.132 4.350 -0.000 0.000 0.253 118 T C 0.968 175.643 174.700 -0.041 0.000 0.995 118 T CA 0.915 62.985 62.100 -0.050 0.000 1.031 118 T CB 0.425 69.244 68.868 -0.082 0.000 1.125 118 T HN 1.990 nan 8.240 nan 0.000 0.539 119 A N 2.330 125.138 122.820 -0.019 0.000 2.790 119 A HA 0.678 4.998 4.320 -0.000 0.000 0.225 119 A C 1.401 178.975 177.584 -0.017 0.000 1.904 119 A CA -0.146 51.884 52.037 -0.013 0.000 0.878 119 A CB 0.300 19.301 19.000 0.002 0.000 1.774 119 A HN 0.413 nan 8.150 nan 0.000 0.714 120 K N -0.966 119.430 120.400 -0.006 0.000 2.403 120 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 120 K C 1.599 178.203 176.600 0.008 0.000 1.199 120 K CA 1.016 57.301 56.287 -0.004 0.000 0.924 120 K CB 0.193 32.691 32.500 -0.003 0.000 1.137 120 K HN 0.555 nan 8.250 nan 0.000 0.510 121 S N 0.412 116.119 115.700 0.013 0.000 2.671 121 S HA 0.125 4.595 4.470 -0.000 0.000 0.220 121 S C 0.680 175.296 174.600 0.028 0.000 0.951 121 S CA -0.600 57.612 58.200 0.020 0.000 0.932 121 S CB -0.730 62.482 63.200 0.019 0.000 0.777 121 S HN -0.120 nan 8.310 nan 0.000 0.508 122 V N 1.687 121.617 119.914 0.027 0.000 3.367 122 V HA 0.039 4.159 4.120 -0.000 0.000 0.304 122 V C 1.442 177.568 176.094 0.053 0.000 1.131 122 V CA 0.761 63.085 62.300 0.039 0.000 1.233 122 V CB 0.613 32.457 31.823 0.035 0.000 1.021 122 V HN 0.542 nan 8.190 nan 0.000 0.497 123 T N -0.307 114.286 114.554 0.065 0.000 3.057 123 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 123 T C -0.086 174.674 174.700 0.101 0.000 0.965 123 T CA 0.548 62.693 62.100 0.075 0.000 0.978 123 T CB 0.543 69.448 68.868 0.062 0.000 1.169 123 T HN 0.740 nan 8.240 nan 0.000 0.489 124 C N 1.966 121.331 119.300 0.108 0.000 2.924 124 C HA 0.693 5.153 4.460 -0.000 0.000 0.400 124 C C -0.417 174.663 174.990 0.150 0.000 1.032 124 C CA -0.348 58.755 59.018 0.142 0.000 1.236 124 C CB 0.306 28.132 27.740 0.144 0.000 1.660 124 C HN 0.370 nan 8.230 nan 0.000 0.510 125 T N 3.241 117.906 114.554 0.185 0.000 2.858 125 T HA 0.807 5.156 4.350 -0.000 0.000 0.285 125 T C -1.913 172.944 174.700 0.262 0.000 1.052 125 T CA -0.252 61.965 62.100 0.195 0.000 1.009 125 T CB 1.778 70.729 68.868 0.139 0.000 1.241 125 T HN 0.878 nan 8.240 nan 0.000 0.542 126 Y N 0.510 120.856 120.300 0.077 0.000 2.441 126 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 126 Y C -0.850 175.090 175.900 0.067 0.000 1.061 126 Y CA -0.709 57.371 58.100 -0.033 0.000 1.032 126 Y CB 2.055 40.351 38.460 -0.273 0.000 1.266 126 Y HN 0.514 nan 8.280 nan 0.000 0.441 127 S N 8.161 123.507 115.700 -0.590 0.000 2.532 127 S HA 0.400 4.870 4.470 -0.000 0.000 0.318 127 S C -2.242 171.973 174.600 -0.642 0.000 1.083 127 S CA -1.738 56.240 58.200 -0.369 0.000 1.131 127 S CB 1.005 64.160 63.200 -0.075 0.000 0.973 127 S HN 0.629 nan 8.310 nan 0.000 0.468 128 P HA -0.152 nan 4.420 nan 0.000 0.215 128 P C 1.526 178.780 177.300 -0.075 0.000 1.163 128 P CA 1.847 64.913 63.100 -0.057 0.000 0.894 128 P CB 0.081 31.879 31.700 0.163 0.000 0.791 129 A N -1.536 121.249 122.820 -0.058 0.000 1.986 129 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 129 A C 1.842 179.399 177.584 -0.045 0.000 1.171 129 A CA 1.878 53.895 52.037 -0.034 0.000 0.640 129 A CB -1.407 17.577 19.000 -0.028 0.000 0.811 129 A HN 0.142 nan 8.150 nan 0.000 0.451 130 L N -1.399 119.771 121.223 -0.090 0.000 2.638 130 L HA 0.235 4.575 4.340 -0.000 0.000 0.232 130 L C 0.980 177.782 176.870 -0.113 0.000 1.099 130 L CA 0.719 55.516 54.840 -0.072 0.000 0.883 130 L CB -0.690 41.354 42.059 -0.025 0.000 1.136 130 L HN 0.645 nan 8.230 nan 0.000 0.492 131 N N 0.706 119.278 118.700 -0.213 0.000 2.735 131 N HA -0.254 4.486 4.740 -0.000 0.000 0.248 131 N C 0.124 175.535 175.510 -0.164 0.000 1.083 131 N CA 0.378 53.341 53.050 -0.145 0.000 0.703 131 N CB -0.356 38.166 38.487 0.058 0.000 1.005 131 N HN 0.318 nan 8.380 nan 0.000 0.550 132 K N 1.097 121.268 120.400 -0.381 0.000 2.345 132 K HA 0.389 4.709 4.320 -0.000 0.000 0.255 132 K C -0.639 175.720 176.600 -0.401 0.000 0.934 132 K CA -0.654 55.432 56.287 -0.334 0.000 0.801 132 K CB 1.264 33.536 32.500 -0.380 0.000 1.137 132 K HN 0.211 nan 8.250 nan 0.000 0.424 133 M N 5.536 124.993 119.600 -0.238 0.000 2.101 133 M HA 0.353 4.833 4.480 -0.000 0.000 0.340 133 M C -1.654 174.512 176.300 -0.223 0.000 1.057 133 M CA -0.625 54.630 55.300 -0.074 0.000 0.984 133 M CB 0.424 33.103 32.600 0.131 0.000 1.560 133 M HN 0.461 nan 8.290 nan 0.000 0.435 134 F N 4.697 124.638 119.950 -0.014 0.000 2.404 134 F HA 0.604 5.131 4.527 -0.000 0.000 0.339 134 F C 0.390 176.204 175.800 0.023 0.000 1.105 134 F CA -0.480 57.513 58.000 -0.012 0.000 1.087 134 F CB 1.029 40.018 39.000 -0.018 0.000 1.143 134 F HN 0.751 nan 8.300 nan 0.000 0.491 135 C N 0.463 119.857 119.300 0.156 0.000 3.321 135 C HA 0.593 5.053 4.460 -0.000 0.000 0.329 135 C C -1.000 174.061 174.990 0.119 0.000 1.394 135 C CA -1.273 57.831 59.018 0.142 0.000 1.291 135 C CB 1.250 29.083 27.740 0.155 0.000 1.606 135 C HN 0.817 nan 8.230 nan 0.000 0.463 136 Q N 0.595 120.467 119.800 0.121 0.000 2.260 136 Q HA 0.523 4.862 4.340 -0.000 0.000 0.238 136 Q C -0.389 175.682 176.000 0.119 0.000 0.948 136 Q CA -0.679 55.187 55.803 0.105 0.000 0.895 136 Q CB 1.284 30.076 28.738 0.088 0.000 1.218 136 Q HN 0.678 nan 8.270 nan 0.000 0.470 137 L N 1.493 122.776 121.223 0.101 0.000 2.525 137 L HA 0.060 4.400 4.340 -0.000 0.000 0.278 137 L C 0.380 177.300 176.870 0.084 0.000 1.218 137 L CA 1.490 56.387 54.840 0.094 0.000 0.878 137 L CB 0.065 42.158 42.059 0.057 0.000 1.127 137 L HN 0.891 nan 8.230 nan 0.000 0.492 138 A N 2.397 125.273 122.820 0.093 0.000 2.774 138 A HA -0.225 4.095 4.320 -0.000 0.000 0.290 138 A C 0.632 178.269 177.584 0.089 0.000 1.484 138 A CA 1.424 53.506 52.037 0.075 0.000 0.863 138 A CB -1.982 17.032 19.000 0.024 0.000 0.989 138 A HN 0.623 nan 8.150 nan 0.000 0.554 139 K N 0.040 120.512 120.400 0.120 0.000 2.139 139 K HA 0.517 4.837 4.320 -0.000 0.000 0.243 139 K C 0.287 176.963 176.600 0.126 0.000 0.983 139 K CA -0.244 56.107 56.287 0.107 0.000 0.890 139 K CB 0.792 33.353 32.500 0.102 0.000 1.090 139 K HN 0.307 nan 8.250 nan 0.000 0.445 140 T N 0.972 115.576 114.554 0.083 0.000 2.888 140 T HA 0.081 4.431 4.350 -0.000 0.000 0.301 140 T C 0.028 174.771 174.700 0.071 0.000 1.001 140 T CA -0.017 62.112 62.100 0.049 0.000 1.147 140 T CB -0.240 68.596 68.868 -0.053 0.000 0.931 140 T HN 0.423 nan 8.240 nan 0.000 0.541 141 C N 7.150 126.532 119.300 0.137 0.000 2.647 141 C HA 0.331 4.791 4.460 -0.000 0.000 0.273 141 C C -2.131 172.980 174.990 0.203 0.000 1.088 141 C CA -1.783 57.370 59.018 0.224 0.000 1.529 141 C CB 0.097 28.095 27.740 0.430 0.000 1.810 141 C HN 0.656 nan 8.230 nan 0.000 0.422 142 P HA 0.151 nan 4.420 nan 0.000 0.275 142 P C -0.483 176.855 177.300 0.064 0.000 1.276 142 P CA 0.566 63.680 63.100 0.023 0.000 0.782 142 P CB 1.002 32.640 31.700 -0.104 0.000 0.851 143 V N 5.591 125.562 119.914 0.095 0.000 2.370 143 V HA 0.185 4.305 4.120 -0.000 0.000 0.283 143 V C 0.627 176.621 176.094 -0.166 0.000 1.023 143 V CA -0.459 61.765 62.300 -0.127 0.000 0.857 143 V CB 1.456 33.320 31.823 0.068 0.000 0.985 143 V HN 0.472 nan 8.190 nan 0.000 0.443 144 Q N 4.205 123.802 119.800 -0.337 0.000 2.259 144 Q HA 0.540 4.880 4.340 -0.000 0.000 0.249 144 Q C -1.344 174.483 176.000 -0.290 0.000 0.914 144 Q CA -0.763 54.864 55.803 -0.294 0.000 0.904 144 Q CB 1.787 30.407 28.738 -0.197 0.000 1.213 144 Q HN 0.435 nan 8.270 nan 0.000 0.428 145 L N 2.572 123.608 121.223 -0.311 0.000 2.277 145 L HA 0.340 4.679 4.340 -0.000 0.000 0.284 145 L C -1.340 175.385 176.870 -0.241 0.000 1.028 145 L CA 0.061 54.858 54.840 -0.070 0.000 0.835 145 L CB 0.373 42.546 42.059 0.190 0.000 1.215 145 L HN 0.525 nan 8.230 nan 0.000 0.425 146 W N 4.303 125.611 121.300 0.013 0.000 2.376 146 W HA 0.711 5.370 4.660 -0.000 0.000 0.312 146 W C -0.295 176.272 176.519 0.081 0.000 1.060 146 W CA -0.758 56.599 57.345 0.020 0.000 1.221 146 W CB 1.644 31.071 29.460 -0.055 0.000 1.281 146 W HN 0.200 nan 8.180 nan 0.000 0.456 147 V N 4.521 124.606 119.914 0.284 0.000 2.789 147 V HA 0.304 4.424 4.120 -0.000 0.000 0.311 147 V C 0.199 176.415 176.094 0.202 0.000 1.073 147 V CA -0.439 62.002 62.300 0.235 0.000 0.921 147 V CB 2.188 34.109 31.823 0.163 0.000 1.009 147 V HN 0.595 nan 8.190 nan 0.000 0.426 148 D N 2.430 122.934 120.400 0.174 0.000 2.085 148 D HA 0.004 4.643 4.640 -0.000 0.000 0.199 148 D C 0.764 177.143 176.300 0.133 0.000 0.981 148 D CA 1.752 55.833 54.000 0.136 0.000 0.834 148 D CB 0.124 40.982 40.800 0.096 0.000 0.992 148 D HN 0.704 nan 8.370 nan 0.000 0.457 149 S N 0.835 116.630 115.700 0.159 0.000 2.520 149 S HA 0.304 4.774 4.470 -0.000 0.000 0.324 149 S C 0.082 174.815 174.600 0.221 0.000 1.069 149 S CA -0.881 57.421 58.200 0.171 0.000 1.121 149 S CB 0.968 64.256 63.200 0.147 0.000 0.971 149 S HN 0.142 nan 8.310 nan 0.000 0.463 150 T N 2.114 116.758 114.554 0.150 0.000 2.709 150 T HA 0.139 4.489 4.350 -0.000 0.000 0.269 150 T C -2.266 172.466 174.700 0.052 0.000 1.008 150 T CA -0.624 61.550 62.100 0.124 0.000 1.194 150 T CB -0.971 67.978 68.868 0.134 0.000 0.986 150 T HN 0.396 nan 8.240 nan 0.000 0.508 151 P HA 0.196 nan 4.420 nan 0.000 0.270 151 P C -1.843 175.355 177.300 -0.169 0.000 1.227 151 P CA -1.215 61.542 63.100 -0.571 0.000 0.788 151 P CB -0.246 30.833 31.700 -1.034 0.000 0.926 152 P HA 0.150 nan 4.420 nan 0.000 0.273 152 P C -2.448 174.841 177.300 -0.017 0.000 1.250 152 P CA -1.129 61.960 63.100 -0.018 0.000 0.793 152 P CB -0.837 30.871 31.700 0.013 0.000 1.011 153 P HA 0.104 nan 4.420 nan 0.000 0.274 153 P C 0.635 177.929 177.300 -0.009 0.000 1.231 153 P CA 0.440 63.542 63.100 0.003 0.000 0.790 153 P CB 0.214 31.912 31.700 -0.004 0.000 0.951 154 G N 0.625 109.420 108.800 -0.009 0.000 2.141 154 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 154 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 154 G C 0.091 174.975 174.900 -0.026 0.000 0.982 154 G CA -0.008 45.081 45.100 -0.019 0.000 0.662 154 G HN 0.683 nan 8.290 nan 0.000 0.527 155 T N 0.807 115.349 114.554 -0.020 0.000 2.806 155 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 155 T C 0.508 175.199 174.700 -0.014 0.000 0.966 155 T CA -0.139 61.926 62.100 -0.059 0.000 1.060 155 T CB 1.214 69.985 68.868 -0.162 0.000 0.927 155 T HN 0.455 nan 8.240 nan 0.000 0.485 156 R N 1.341 121.811 120.500 -0.050 0.000 2.732 156 R HA 0.678 5.018 4.340 -0.000 0.000 0.278 156 R C -0.988 175.282 176.300 -0.049 0.000 0.976 156 R CA -0.805 55.277 56.100 -0.029 0.000 0.963 156 R CB 1.454 31.733 30.300 -0.035 0.000 1.150 156 R HN 0.369 nan 8.270 nan 0.000 0.478 157 V N 2.401 122.311 119.914 -0.006 0.000 2.277 157 V HA 0.352 4.472 4.120 -0.000 0.000 0.269 157 V C 0.071 176.206 176.094 0.069 0.000 1.036 157 V CA -0.615 61.698 62.300 0.021 0.000 0.821 157 V CB 0.650 32.529 31.823 0.094 0.000 1.052 157 V HN 0.542 nan 8.190 nan 0.000 0.462 158 R N 3.584 124.117 120.500 0.055 0.000 2.308 158 R HA 0.690 5.030 4.340 -0.000 0.000 0.305 158 R C -0.172 176.201 176.300 0.122 0.000 1.053 158 R CA -0.167 55.978 56.100 0.075 0.000 0.957 158 R CB 1.075 31.400 30.300 0.043 0.000 1.022 158 R HN 0.742 nan 8.270 nan 0.000 0.461 159 A N 5.900 128.805 122.820 0.142 0.000 2.304 159 A HA 0.490 4.810 4.320 -0.000 0.000 0.314 159 A C -0.858 176.758 177.584 0.053 0.000 1.187 159 A CA -0.729 51.366 52.037 0.096 0.000 0.810 159 A CB 1.152 20.204 19.000 0.088 0.000 1.183 159 A HN 0.821 nan 8.150 nan 0.000 0.487 160 M N 2.515 122.121 119.600 0.009 0.000 2.572 160 M HA 0.749 5.229 4.480 -0.000 0.000 0.299 160 M C -0.883 175.381 176.300 -0.059 0.000 1.205 160 M CA -0.585 54.710 55.300 -0.008 0.000 0.876 160 M CB 2.192 34.794 32.600 0.004 0.000 1.728 160 M HN 0.829 nan 8.290 nan 0.000 0.458 161 A N 4.301 127.074 122.820 -0.079 0.000 2.355 161 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 161 A C -1.060 176.409 177.584 -0.192 0.000 1.094 161 A CA -0.737 51.224 52.037 -0.127 0.000 0.764 161 A CB 0.881 19.821 19.000 -0.099 0.000 1.230 161 A HN 0.928 nan 8.150 nan 0.000 0.448 162 I N -2.447 117.996 120.570 -0.211 0.000 3.279 162 I HA 0.666 4.836 4.170 -0.000 0.000 0.315 162 I C -1.611 174.362 176.117 -0.239 0.000 1.187 162 I CA -1.227 59.926 61.300 -0.244 0.000 0.953 162 I CB 1.642 39.584 38.000 -0.097 0.000 1.279 162 I HN 0.467 nan 8.210 nan 0.000 0.465 163 Y N 1.730 122.029 120.300 -0.002 0.000 2.341 163 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 163 Y C 1.352 177.263 175.900 0.018 0.000 0.997 163 Y CA -0.613 57.495 58.100 0.014 0.000 1.149 163 Y CB 1.368 39.862 38.460 0.057 0.000 1.171 163 Y HN 0.598 nan 8.280 nan 0.000 0.494 164 K N 1.921 122.422 120.400 0.167 0.000 2.074 164 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 164 K C -0.017 176.633 176.600 0.083 0.000 1.048 164 K CA 1.272 57.610 56.287 0.086 0.000 0.926 164 K CB 0.111 32.640 32.500 0.049 0.000 0.713 164 K HN 0.735 nan 8.250 nan 0.000 0.444 165 Q N 0.800 120.665 119.800 0.109 0.000 2.271 165 Q HA -0.025 4.315 4.340 -0.000 0.000 0.273 165 Q C 1.208 177.214 176.000 0.009 0.000 1.051 165 Q CA -0.001 55.831 55.803 0.049 0.000 0.901 165 Q CB 1.310 30.080 28.738 0.053 0.000 1.174 165 Q HN 0.372 nan 8.270 nan 0.000 0.385 166 S N 2.905 118.592 115.700 -0.022 0.000 2.381 166 S HA -0.349 4.121 4.470 -0.000 0.000 0.230 166 S C 1.665 176.217 174.600 -0.080 0.000 1.052 166 S CA 1.755 59.937 58.200 -0.031 0.000 1.068 166 S CB -0.287 62.893 63.200 -0.034 0.000 0.918 166 S HN 0.760 nan 8.310 nan 0.000 0.448 167 Q N 2.332 122.015 119.800 -0.194 0.000 2.029 167 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 167 Q C 1.579 177.406 176.000 -0.288 0.000 0.999 167 Q CA 2.345 57.957 55.803 -0.317 0.000 0.857 167 Q CB -1.209 27.196 28.738 -0.555 0.000 0.926 167 Q HN 0.934 nan 8.270 nan 0.000 0.415 168 H N -0.462 118.602 119.070 -0.010 0.000 2.524 168 H HA 0.298 4.854 4.556 -0.000 0.000 0.280 168 H C 1.710 177.110 175.328 0.120 0.000 1.018 168 H CA 0.144 56.193 56.048 0.002 0.000 1.165 168 H CB -0.040 29.630 29.762 -0.154 0.000 1.411 168 H HN 0.170 nan 8.280 nan 0.000 0.569 169 M N 1.004 120.690 119.600 0.143 0.000 2.267 169 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 169 M C 2.005 178.381 176.300 0.127 0.000 1.063 169 M CA 1.742 57.127 55.300 0.142 0.000 1.090 169 M CB 0.051 32.692 32.600 0.068 0.000 1.392 169 M HN 0.494 nan 8.290 nan 0.000 0.422 170 T N -2.861 111.759 114.554 0.110 0.000 3.023 170 T HA -0.006 4.343 4.350 -0.000 0.000 0.266 170 T C 0.704 175.476 174.700 0.119 0.000 1.093 170 T CA 0.113 62.270 62.100 0.095 0.000 1.129 170 T CB -0.300 68.611 68.868 0.070 0.000 0.899 170 T HN 0.430 nan 8.240 nan 0.000 0.491 171 E N 1.266 121.574 120.200 0.180 0.000 2.384 171 E HA 0.282 4.631 4.350 -0.000 0.000 0.266 171 E C -0.777 175.929 176.600 0.176 0.000 1.012 171 E CA -0.440 56.081 56.400 0.202 0.000 0.901 171 E CB 0.784 30.649 29.700 0.274 0.000 0.967 171 E HN 0.167 nan 8.360 nan 0.000 0.435 172 V N 4.962 124.918 119.914 0.071 0.000 2.488 172 V HA 0.036 4.156 4.120 -0.000 0.000 0.277 172 V C 0.129 176.133 176.094 -0.151 0.000 1.046 172 V CA -0.532 61.734 62.300 -0.057 0.000 0.986 172 V CB 1.242 33.012 31.823 -0.087 0.000 0.989 172 V HN 0.437 nan 8.190 nan 0.000 0.475 173 V N 7.812 127.521 119.914 -0.343 0.000 2.439 173 V HA 0.411 4.531 4.120 -0.000 0.000 0.271 173 V C 0.544 176.452 176.094 -0.311 0.000 1.040 173 V CA 0.010 62.040 62.300 -0.450 0.000 1.002 173 V CB 0.064 31.544 31.823 -0.571 0.000 1.000 173 V HN 1.080 nan 8.190 nan 0.000 0.477 174 R N 4.115 124.514 120.500 -0.168 0.000 2.810 174 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 174 R C -0.883 175.437 176.300 0.033 0.000 1.061 174 R CA -1.265 54.770 56.100 -0.107 0.000 0.943 174 R CB 1.678 31.882 30.300 -0.161 0.000 1.237 174 R HN 0.383 nan 8.270 nan 0.000 0.459 175 R N 0.415 120.970 120.500 0.092 0.000 2.490 175 R HA 0.219 4.559 4.340 -0.000 0.000 0.280 175 R C 0.481 176.848 176.300 0.110 0.000 1.077 175 R CA -0.294 55.888 56.100 0.136 0.000 1.065 175 R CB 0.554 30.953 30.300 0.165 0.000 1.003 175 R HN 0.761 nan 8.270 nan 0.000 0.470 176 C N 1.895 121.262 119.300 0.111 0.000 2.758 176 C HA 0.171 4.631 4.460 -0.000 0.000 0.371 176 C C -1.023 174.007 174.990 0.066 0.000 1.342 176 C CA -1.457 57.596 59.018 0.059 0.000 2.257 176 C CB 0.371 28.112 27.740 0.002 0.000 2.621 176 C HN 0.636 nan 8.230 nan 0.000 0.730 177 P HA -0.222 nan 4.420 nan 0.000 0.216 177 P C 1.741 179.084 177.300 0.072 0.000 1.157 177 P CA 2.189 65.319 63.100 0.050 0.000 0.880 177 P CB -0.391 31.331 31.700 0.037 0.000 0.791 178 H N -0.833 118.218 119.070 -0.031 0.000 2.276 178 H HA -0.127 4.428 4.556 -0.000 0.000 0.301 178 H C 1.903 177.274 175.328 0.072 0.000 1.073 178 H CA 1.795 57.832 56.048 -0.019 0.000 1.311 178 H CB -0.824 28.880 29.762 -0.096 0.000 1.379 178 H HN 0.272 nan 8.280 nan 0.000 0.494 179 H N 0.034 119.187 119.070 0.139 0.000 2.489 179 H HA -0.120 4.435 4.556 -0.000 0.000 0.295 179 H C 2.093 177.409 175.328 -0.020 0.000 1.082 179 H CA 1.109 57.194 56.048 0.062 0.000 1.295 179 H CB 0.234 30.084 29.762 0.146 0.000 1.380 179 H HN 0.673 nan 8.280 nan 0.000 0.548 180 E N 0.984 121.251 120.200 0.112 0.000 2.478 180 E HA -0.026 4.323 4.350 -0.000 0.000 0.194 180 E C 1.598 178.198 176.600 0.001 0.000 1.045 180 E CA 0.074 56.510 56.400 0.059 0.000 0.868 180 E CB 0.300 30.044 29.700 0.073 0.000 0.885 180 E HN 0.335 nan 8.360 nan 0.000 0.505 181 R N -0.070 120.399 120.500 -0.051 0.000 2.362 181 R HA 0.247 4.587 4.340 -0.000 0.000 0.227 181 R C 0.037 176.267 176.300 -0.116 0.000 0.905 181 R CA -0.275 55.779 56.100 -0.078 0.000 1.067 181 R CB 0.335 30.582 30.300 -0.087 0.000 1.078 181 R HN 0.169 nan 8.270 nan 0.000 0.516 182 C N 0.318 119.539 119.300 -0.133 0.000 2.580 182 C HA 0.129 4.589 4.460 -0.000 0.000 0.371 182 C C 1.660 176.616 174.990 -0.056 0.000 1.308 182 C CA -0.227 58.723 59.018 -0.114 0.000 2.428 182 C CB 1.364 29.052 27.740 -0.087 0.000 2.529 182 C HN 0.334 nan 8.230 nan 0.000 0.657 183 S N 0.777 116.454 115.700 -0.038 0.000 2.763 183 S HA 0.005 4.475 4.470 -0.000 0.000 0.237 183 S C 0.523 175.111 174.600 -0.020 0.000 0.966 183 S CA 0.024 58.209 58.200 -0.025 0.000 1.017 183 S CB -0.725 62.466 63.200 -0.015 0.000 0.780 183 S HN 0.885 nan 8.310 nan 0.000 0.476 184 D N 0.523 120.909 120.400 -0.025 0.000 2.413 184 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 184 D C 0.313 176.595 176.300 -0.030 0.000 1.171 184 D CA -0.159 53.827 54.000 -0.023 0.000 0.839 184 D CB -0.071 40.712 40.800 -0.028 0.000 0.950 184 D HN 0.085 nan 8.370 nan 0.000 0.499 185 S N 0.978 116.658 115.700 -0.034 0.000 2.430 185 S HA -0.001 4.468 4.470 -0.000 0.000 0.282 185 S C 1.162 175.738 174.600 -0.039 0.000 1.186 185 S CA -0.615 57.557 58.200 -0.047 0.000 1.060 185 S CB 0.443 63.614 63.200 -0.048 0.000 0.966 185 S HN 0.349 nan 8.310 nan 0.000 0.501 186 D N 4.148 124.522 120.400 -0.044 0.000 2.348 186 D HA 0.067 4.707 4.640 -0.000 0.000 0.216 186 D C 1.353 177.636 176.300 -0.028 0.000 0.970 186 D CA 0.991 54.975 54.000 -0.026 0.000 0.889 186 D CB -0.225 40.567 40.800 -0.014 0.000 0.912 186 D HN 0.868 nan 8.370 nan 0.000 0.524 187 G N 0.790 109.563 108.800 -0.046 0.000 2.493 187 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.206 187 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.206 187 G C 1.102 175.973 174.900 -0.048 0.000 1.109 187 G CA 0.225 45.301 45.100 -0.040 0.000 0.689 187 G HN 0.348 nan 8.290 nan 0.000 0.516 188 L N 1.364 122.566 121.223 -0.034 0.000 2.071 188 L HA 0.541 4.881 4.340 -0.000 0.000 0.201 188 L C 2.099 178.877 176.870 -0.153 0.000 1.076 188 L CA 0.930 55.771 54.840 0.002 0.000 0.755 188 L CB -0.524 41.612 42.059 0.129 0.000 0.915 188 L HN 0.491 nan 8.230 nan 0.000 0.445 189 A N 0.830 123.428 122.820 -0.369 0.000 2.454 189 A HA 0.364 4.683 4.320 -0.000 0.000 0.260 189 A C -2.251 174.975 177.584 -0.596 0.000 1.106 189 A CA -1.048 50.381 52.037 -1.013 0.000 0.780 189 A CB -0.504 17.974 19.000 -0.871 0.000 1.044 189 A HN -0.010 nan 8.150 nan 0.000 0.498 190 P HA 0.105 nan 4.420 nan 0.000 0.269 190 P C -1.767 175.417 177.300 -0.194 0.000 1.215 190 P CA -1.074 61.814 63.100 -0.353 0.000 0.780 190 P CB 0.309 31.767 31.700 -0.402 0.000 0.898 191 P HA -0.125 nan 4.420 nan 0.000 0.230 191 P C 0.324 177.658 177.300 0.057 0.000 1.158 191 P CA 1.389 64.476 63.100 -0.021 0.000 0.769 191 P CB 0.201 31.890 31.700 -0.018 0.000 0.807 192 Q N -1.904 117.965 119.800 0.115 0.000 2.282 192 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 192 Q C 0.657 176.868 176.000 0.352 0.000 0.878 192 Q CA 0.107 56.048 55.803 0.229 0.000 0.944 192 Q CB -0.477 28.447 28.738 0.311 0.000 1.100 192 Q HN 0.476 nan 8.270 nan 0.000 0.509 193 H N 0.759 119.880 119.070 0.086 0.000 2.646 193 H HA 0.117 4.673 4.556 -0.000 0.000 0.325 193 H C 0.582 175.974 175.328 0.108 0.000 1.075 193 H CA -0.196 55.933 56.048 0.136 0.000 1.421 193 H CB 1.566 31.299 29.762 -0.047 0.000 1.461 193 H HN 0.180 nan 8.280 nan 0.000 0.525 194 L N 4.457 125.775 121.223 0.159 0.000 1.993 194 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 194 L C 0.525 177.455 176.870 0.101 0.000 1.074 194 L CA 1.122 56.043 54.840 0.134 0.000 0.746 194 L CB 0.193 42.319 42.059 0.110 0.000 0.896 194 L HN 0.510 nan 8.230 nan 0.000 0.435 195 I N 0.429 121.035 120.570 0.059 0.000 2.519 195 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 195 I C -0.029 176.187 176.117 0.165 0.000 1.047 195 I CA 0.021 61.278 61.300 -0.072 0.000 1.381 195 I CB 0.976 38.918 38.000 -0.096 0.000 1.417 195 I HN 0.202 nan 8.210 nan 0.000 0.540 196 R N 3.614 124.204 120.500 0.149 0.000 2.808 196 R HA 0.689 5.028 4.340 -0.000 0.000 0.272 196 R C -1.603 174.837 176.300 0.234 0.000 0.995 196 R CA -0.950 55.330 56.100 0.300 0.000 0.917 196 R CB 2.675 33.076 30.300 0.168 0.000 1.217 196 R HN 0.301 nan 8.270 nan 0.000 0.471 197 V N 1.564 121.582 119.914 0.173 0.000 2.370 197 V HA 0.225 4.345 4.120 -0.000 0.000 0.283 197 V C -0.106 175.981 176.094 -0.011 0.000 1.023 197 V CA -0.518 61.739 62.300 -0.070 0.000 0.857 197 V CB 1.410 33.114 31.823 -0.199 0.000 0.985 197 V HN 0.678 nan 8.190 nan 0.000 0.443 198 E N 3.659 123.844 120.200 -0.025 0.000 2.174 198 E HA 0.508 4.858 4.350 -0.000 0.000 0.282 198 E C 0.756 177.331 176.600 -0.042 0.000 0.992 198 E CA 0.302 56.712 56.400 0.018 0.000 0.803 198 E CB 1.165 30.919 29.700 0.090 0.000 1.090 198 E HN 1.024 nan 8.360 nan 0.000 0.396 199 G N 4.469 113.244 108.800 -0.042 0.000 2.256 199 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.272 199 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.272 199 G C -0.398 174.428 174.900 -0.124 0.000 1.076 199 G CA 0.301 45.351 45.100 -0.084 0.000 0.882 199 G HN 0.546 nan 8.290 nan 0.000 0.497 200 N N -0.247 118.391 118.700 -0.104 0.000 2.621 200 N HA 0.255 4.994 4.740 -0.000 0.000 0.271 200 N C 1.439 176.894 175.510 -0.092 0.000 1.181 200 N CA -0.609 52.369 53.050 -0.121 0.000 0.805 200 N CB 0.860 39.252 38.487 -0.158 0.000 1.351 200 N HN 0.077 nan 8.380 nan 0.000 0.539 201 L N 1.671 122.848 121.223 -0.077 0.000 2.261 201 L HA -0.024 4.316 4.340 -0.000 0.000 0.216 201 L C 1.585 178.416 176.870 -0.065 0.000 1.114 201 L CA 0.991 55.796 54.840 -0.058 0.000 0.777 201 L CB -0.079 41.948 42.059 -0.053 0.000 0.910 201 L HN 0.241 nan 8.230 nan 0.000 0.440 202 R N -0.100 120.349 120.500 -0.085 0.000 2.568 202 R HA 0.194 4.534 4.340 -0.000 0.000 0.288 202 R C 0.044 176.275 176.300 -0.115 0.000 1.077 202 R CA -0.263 55.784 56.100 -0.088 0.000 1.102 202 R CB 0.413 30.661 30.300 -0.087 0.000 1.278 202 R HN 0.083 nan 8.270 nan 0.000 0.560 203 V N 1.050 120.882 119.914 -0.138 0.000 2.881 203 V HA 0.120 4.240 4.120 -0.000 0.000 0.303 203 V C -0.195 175.741 176.094 -0.263 0.000 1.070 203 V CA -0.020 62.141 62.300 -0.231 0.000 1.074 203 V CB 1.532 33.189 31.823 -0.277 0.000 1.012 203 V HN 0.295 nan 8.190 nan 0.000 0.482 204 E N 4.130 124.112 120.200 -0.364 0.000 2.263 204 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 204 E C -2.093 174.275 176.600 -0.387 0.000 0.884 204 E CA -0.648 55.590 56.400 -0.271 0.000 0.766 204 E CB 1.607 31.227 29.700 -0.133 0.000 1.196 204 E HN 0.719 nan 8.360 nan 0.000 0.416 205 Y N 3.062 123.327 120.300 -0.059 0.000 2.331 205 Y HA 0.410 4.959 4.550 -0.000 0.000 0.338 205 Y C -0.218 175.656 175.900 -0.043 0.000 0.992 205 Y CA -0.831 57.220 58.100 -0.083 0.000 1.121 205 Y CB 1.400 39.667 38.460 -0.323 0.000 1.184 205 Y HN 0.427 nan 8.280 nan 0.000 0.469 206 L N 3.973 125.324 121.223 0.213 0.000 2.341 206 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 206 L C -0.955 176.034 176.870 0.198 0.000 1.005 206 L CA -0.447 54.483 54.840 0.149 0.000 0.818 206 L CB 1.557 43.673 42.059 0.095 0.000 1.259 206 L HN 0.550 nan 8.230 nan 0.000 0.418 207 D N 3.825 124.301 120.400 0.128 0.000 2.514 207 D HA 0.096 4.736 4.640 -0.000 0.000 0.267 207 D C -0.727 175.638 176.300 0.108 0.000 1.165 207 D CA -0.133 53.946 54.000 0.131 0.000 0.958 207 D CB 0.578 41.429 40.800 0.086 0.000 0.992 207 D HN 0.608 nan 8.370 nan 0.000 0.506 208 D N 1.622 122.076 120.400 0.091 0.000 2.662 208 D HA -0.135 4.505 4.640 -0.000 0.000 0.233 208 D C 1.472 177.745 176.300 -0.044 0.000 1.129 208 D CA 0.380 54.389 54.000 0.015 0.000 0.851 208 D CB 0.839 41.636 40.800 -0.005 0.000 1.152 208 D HN 0.410 nan 8.370 nan 0.000 0.507 209 R N 2.926 123.377 120.500 -0.080 0.000 2.307 209 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 209 R C 0.938 177.010 176.300 -0.380 0.000 1.000 209 R CA 0.547 56.569 56.100 -0.130 0.000 1.023 209 R CB -0.003 30.270 30.300 -0.044 0.000 0.908 209 R HN 0.397 nan 8.270 nan 0.000 0.473 210 N N 0.477 118.936 118.700 -0.400 0.000 2.499 210 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 210 N C 0.989 176.104 175.510 -0.658 0.000 1.034 210 N CA 1.130 53.897 53.050 -0.471 0.000 0.882 210 N CB 0.538 38.891 38.487 -0.224 0.000 1.125 210 N HN 0.273 nan 8.380 nan 0.000 0.436 211 T N -2.193 112.101 114.554 -0.432 0.000 3.060 211 T HA 0.139 4.489 4.350 -0.000 0.000 0.249 211 T C 0.347 175.005 174.700 -0.070 0.000 1.079 211 T CA -0.199 61.764 62.100 -0.229 0.000 1.013 211 T CB -0.340 68.486 68.868 -0.071 0.000 0.975 211 T HN 0.168 nan 8.240 nan 0.000 0.518 212 F N -0.167 119.814 119.950 0.052 0.000 3.021 212 F HA -0.172 4.355 4.527 -0.000 0.000 0.294 212 F C 0.676 176.529 175.800 0.088 0.000 0.761 212 F CA -0.101 57.944 58.000 0.075 0.000 1.102 212 F CB -2.301 36.727 39.000 0.046 0.000 1.380 212 F HN 0.219 nan 8.300 nan 0.000 0.387 213 R N 0.518 121.126 120.500 0.180 0.000 2.438 213 R HA 0.356 4.695 4.340 -0.000 0.000 0.287 213 R C 0.093 176.519 176.300 0.211 0.000 1.077 213 R CA -0.014 56.158 56.100 0.121 0.000 1.034 213 R CB 0.391 30.723 30.300 0.053 0.000 0.993 213 R HN 0.314 nan 8.270 nan 0.000 0.459 214 H N 0.946 119.961 119.070 -0.092 0.000 2.502 214 H HA 0.414 4.969 4.556 -0.000 0.000 0.327 214 H C -0.280 174.954 175.328 -0.156 0.000 1.099 214 H CA -0.500 55.392 56.048 -0.260 0.000 1.323 214 H CB 1.421 30.791 29.762 -0.654 0.000 1.450 214 H HN 0.702 nan 8.280 nan 0.000 0.502 215 S N 1.877 117.652 115.700 0.125 0.000 2.565 215 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 215 S C -1.280 173.493 174.600 0.288 0.000 1.153 215 S CA -0.952 57.349 58.200 0.167 0.000 0.835 215 S CB 1.904 65.168 63.200 0.108 0.000 1.122 215 S HN 0.394 nan 8.310 nan 0.000 0.462 216 V N 1.619 121.654 119.914 0.202 0.000 2.540 216 V HA 0.847 4.967 4.120 -0.000 0.000 0.302 216 V C -1.314 174.778 176.094 -0.003 0.000 1.035 216 V CA -0.496 61.839 62.300 0.058 0.000 0.873 216 V CB 1.444 33.321 31.823 0.090 0.000 0.992 216 V HN 1.046 nan 8.190 nan 0.000 0.428 217 V N 6.384 126.230 119.914 -0.114 0.000 2.735 217 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 217 V C -0.365 175.654 176.094 -0.124 0.000 1.061 217 V CA -0.581 61.677 62.300 -0.069 0.000 0.913 217 V CB 1.637 33.432 31.823 -0.047 0.000 1.005 217 V HN 1.034 nan 8.190 nan 0.000 0.428 218 V N 1.373 121.237 119.914 -0.082 0.000 2.925 218 V HA 0.718 4.837 4.120 -0.000 0.000 0.311 218 V C -3.036 173.019 176.094 -0.064 0.000 1.104 218 V CA -2.885 59.353 62.300 -0.103 0.000 0.954 218 V CB 2.037 33.779 31.823 -0.135 0.000 1.022 218 V HN 0.669 nan 8.190 nan 0.000 0.427 219 P HA 0.128 nan 4.420 nan 0.000 0.267 219 P C -1.107 176.164 177.300 -0.047 0.000 1.205 219 P CA 0.286 63.354 63.100 -0.053 0.000 0.765 219 P CB -0.058 31.596 31.700 -0.076 0.000 0.828 220 Y N 3.804 124.033 120.300 -0.118 0.000 2.587 220 Y HA 0.097 4.647 4.550 -0.000 0.000 0.344 220 Y C 0.285 176.114 175.900 -0.120 0.000 1.061 220 Y CA 0.143 58.167 58.100 -0.128 0.000 1.370 220 Y CB 0.057 38.421 38.460 -0.160 0.000 1.163 220 Y HN 0.381 nan 8.280 nan 0.000 0.527 221 E N 8.536 128.289 120.200 -0.744 0.000 2.242 221 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 221 E C -2.406 173.646 176.600 -0.912 0.000 1.002 221 E CA -2.344 53.669 56.400 -0.645 0.000 0.841 221 E CB 0.925 30.404 29.700 -0.369 0.000 1.109 221 E HN 0.488 nan 8.360 nan 0.000 0.394 222 P HA 0.118 nan 4.420 nan 0.000 0.271 222 P C -2.594 174.536 177.300 -0.284 0.000 1.218 222 P CA -1.500 61.365 63.100 -0.391 0.000 0.780 222 P CB -0.158 31.426 31.700 -0.193 0.000 0.901 223 P HA 0.039 nan 4.420 nan 0.000 0.260 223 P C -0.398 176.822 177.300 -0.134 0.000 1.185 223 P CA 0.677 63.675 63.100 -0.169 0.000 0.763 223 P CB -0.024 31.598 31.700 -0.129 0.000 0.776 224 E N 1.737 121.855 120.200 -0.137 0.000 2.384 224 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 224 E C 0.062 176.617 176.600 -0.074 0.000 1.012 224 E CA -0.378 55.960 56.400 -0.103 0.000 0.901 224 E CB -0.042 29.597 29.700 -0.102 0.000 0.967 224 E HN 0.259 nan 8.360 nan 0.000 0.435 225 V N 1.486 121.366 119.914 -0.056 0.000 2.583 225 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 225 V C 1.340 177.416 176.094 -0.030 0.000 1.033 225 V CA 0.854 63.132 62.300 -0.036 0.000 1.194 225 V CB -0.330 31.476 31.823 -0.028 0.000 0.879 225 V HN 0.902 nan 8.190 nan 0.000 0.482 226 G N 2.307 111.095 108.800 -0.019 0.000 2.380 226 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.197 226 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.197 226 G C 0.246 175.143 174.900 -0.005 0.000 1.001 226 G CA 0.202 45.297 45.100 -0.009 0.000 0.668 226 G HN 1.627 nan 8.290 nan 0.000 0.483 227 S N -0.040 115.644 115.700 -0.027 0.000 2.547 227 S HA 0.569 5.039 4.470 -0.000 0.000 0.281 227 S C -0.306 174.250 174.600 -0.074 0.000 1.118 227 S CA 0.231 58.406 58.200 -0.042 0.000 0.947 227 S CB 1.565 64.715 63.200 -0.084 0.000 1.053 227 S HN 0.109 nan 8.310 nan 0.000 0.482 228 D N 1.568 121.938 120.400 -0.050 0.000 2.328 228 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 228 D C 0.440 176.538 176.300 -0.338 0.000 1.066 228 D CA 0.218 54.191 54.000 -0.045 0.000 0.861 228 D CB -0.137 40.785 40.800 0.203 0.000 0.912 228 D HN 0.598 nan 8.370 nan 0.000 0.521 229 C N -1.855 117.084 119.300 -0.602 0.000 2.994 229 C HA 0.749 5.209 4.460 -0.000 0.000 0.304 229 C C -0.095 174.600 174.990 -0.492 0.000 1.273 229 C CA -0.967 57.513 59.018 -0.897 0.000 1.537 229 C CB 1.448 28.032 27.740 -1.927 0.000 2.001 229 C HN 0.029 nan 8.230 nan 0.000 0.471 230 T N 2.447 116.771 114.554 -0.384 0.000 2.738 230 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 230 T C 0.158 174.735 174.700 -0.205 0.000 0.962 230 T CA 0.139 62.092 62.100 -0.244 0.000 0.972 230 T CB 0.609 69.374 68.868 -0.171 0.000 0.928 230 T HN 0.846 nan 8.240 nan 0.000 0.474 231 T N 4.570 119.023 114.554 -0.168 0.000 2.817 231 T HA 0.504 4.854 4.350 -0.000 0.000 0.293 231 T C 0.195 174.864 174.700 -0.052 0.000 0.964 231 T CA -0.418 61.634 62.100 -0.081 0.000 1.085 231 T CB 0.315 69.178 68.868 -0.009 0.000 0.921 231 T HN 0.459 nan 8.240 nan 0.000 0.502 232 I N 3.216 123.793 120.570 0.012 0.000 2.410 232 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 232 I C 0.140 176.275 176.117 0.030 0.000 1.009 232 I CA -0.793 60.461 61.300 -0.077 0.000 1.111 232 I CB 1.374 39.293 38.000 -0.136 0.000 1.262 232 I HN 0.639 nan 8.210 nan 0.000 0.443 233 H N 6.005 124.949 119.070 -0.209 0.000 2.690 233 H HA 0.317 4.873 4.556 -0.000 0.000 0.314 233 H C -1.194 174.007 175.328 -0.212 0.000 1.069 233 H CA -0.367 55.613 56.048 -0.113 0.000 1.436 233 H CB 0.959 30.684 29.762 -0.060 0.000 1.462 233 H HN 0.404 nan 8.280 nan 0.000 0.511 234 Y N 1.524 121.918 120.300 0.155 0.000 2.587 234 Y HA 0.262 4.812 4.550 -0.000 0.000 0.337 234 Y C 0.205 176.123 175.900 0.031 0.000 1.065 234 Y CA -0.921 57.215 58.100 0.061 0.000 1.126 234 Y CB 1.603 40.093 38.460 0.050 0.000 1.279 234 Y HN 0.637 nan 8.280 nan 0.000 0.489 235 N N 0.713 119.475 118.700 0.102 0.000 2.336 235 N HA 0.256 4.995 4.740 -0.000 0.000 0.290 235 N C -2.033 173.410 175.510 -0.112 0.000 1.058 235 N CA -0.872 52.217 53.050 0.065 0.000 0.865 235 N CB 1.490 40.027 38.487 0.085 0.000 1.581 235 N HN 0.468 nan 8.380 nan 0.000 0.480 236 Y N 1.421 121.805 120.300 0.139 0.000 2.331 236 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 236 Y C 0.798 176.735 175.900 0.061 0.000 0.976 236 Y CA -0.761 57.402 58.100 0.106 0.000 1.137 236 Y CB 1.300 39.817 38.460 0.094 0.000 1.172 236 Y HN 0.319 nan 8.280 nan 0.000 0.478 237 M N 3.483 123.176 119.600 0.155 0.000 3.007 237 M HA 0.287 4.767 4.480 -0.000 0.000 0.288 237 M C -0.820 175.507 176.300 0.044 0.000 1.246 237 M CA -0.098 55.223 55.300 0.034 0.000 1.040 237 M CB -0.349 32.255 32.600 0.007 0.000 1.254 237 M HN 0.596 nan 8.290 nan 0.000 0.517 238 C N 1.756 121.157 119.300 0.168 0.000 3.097 238 C HA 0.300 4.760 4.460 -0.000 0.000 0.422 238 C C -0.718 174.439 174.990 0.277 0.000 0.999 238 C CA -1.036 58.221 59.018 0.399 0.000 1.235 238 C CB 0.700 28.658 27.740 0.363 0.000 1.615 238 C HN 0.655 nan 8.230 nan 0.000 0.553 239 N N 2.364 121.251 118.700 0.311 0.000 2.381 239 N HA 0.040 4.780 4.740 -0.000 0.000 0.241 239 N C 1.218 176.790 175.510 0.103 0.000 1.279 239 N CA 0.706 53.857 53.050 0.169 0.000 0.896 239 N CB 0.944 39.525 38.487 0.155 0.000 1.118 239 N HN 0.898 nan 8.380 nan 0.000 0.438 240 S N -1.367 114.365 115.700 0.055 0.000 2.607 240 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 240 S C 1.462 176.073 174.600 0.019 0.000 0.969 240 S CA 0.517 58.735 58.200 0.030 0.000 0.927 240 S CB -0.257 62.940 63.200 -0.007 0.000 0.772 240 S HN 0.602 nan 8.310 nan 0.000 0.533 241 S N -0.031 115.683 115.700 0.023 0.000 2.486 241 S HA 0.058 4.528 4.470 -0.000 0.000 0.220 241 S C 1.604 176.194 174.600 -0.016 0.000 1.011 241 S CA 0.307 58.508 58.200 0.001 0.000 0.921 241 S CB -1.089 62.114 63.200 0.005 0.000 0.785 241 S HN 0.597 nan 8.310 nan 0.000 0.517 242 C N 1.479 120.774 119.300 -0.008 0.000 2.434 242 C HA 0.263 4.723 4.460 -0.000 0.000 0.298 242 C C 1.669 176.637 174.990 -0.037 0.000 1.495 242 C CA 0.630 59.623 59.018 -0.042 0.000 1.756 242 C CB -1.758 25.952 27.740 -0.049 0.000 1.647 242 C HN 0.623 nan 8.230 nan 0.000 0.579 243 M N -1.142 118.438 119.600 -0.034 0.000 2.540 243 M HA 0.239 4.719 4.480 -0.000 0.000 0.404 243 M C 1.090 177.335 176.300 -0.091 0.000 1.133 243 M CA 0.475 55.737 55.300 -0.063 0.000 0.900 243 M CB 1.072 33.636 32.600 -0.059 0.000 1.540 243 M HN 0.293 nan 8.290 nan 0.000 0.539 244 G N -1.347 107.414 108.800 -0.066 0.000 4.226 244 G HA2 0.224 4.184 3.960 -0.000 0.000 0.220 244 G HA3 0.224 4.184 3.960 -0.000 0.000 0.220 244 G C 0.718 175.592 174.900 -0.044 0.000 0.817 244 G CA 0.073 45.132 45.100 -0.068 0.000 0.879 244 G HN 0.484 nan 8.290 nan 0.000 0.669 245 G N 1.601 110.382 108.800 -0.031 0.000 4.608 245 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.352 245 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.352 245 G C 1.397 176.290 174.900 -0.012 0.000 1.395 245 G CA 1.299 46.388 45.100 -0.018 0.000 1.148 245 G HN 0.687 nan 8.290 nan 0.000 0.804 246 M N 2.689 122.280 119.600 -0.015 0.000 2.834 246 M HA 0.067 4.547 4.480 -0.000 0.000 0.208 246 M C 1.230 177.525 176.300 -0.009 0.000 1.062 246 M CA 0.841 56.136 55.300 -0.009 0.000 1.049 246 M CB -1.867 30.727 32.600 -0.010 0.000 1.768 246 M HN 0.698 nan 8.290 nan 0.000 0.506 247 N N 1.076 119.768 118.700 -0.013 0.000 2.780 247 N HA -0.177 4.563 4.740 -0.000 0.000 0.247 247 N C 0.551 176.046 175.510 -0.026 0.000 1.076 247 N CA 0.268 53.309 53.050 -0.016 0.000 0.688 247 N CB -0.201 38.284 38.487 -0.004 0.000 0.957 247 N HN 0.415 nan 8.380 nan 0.000 0.551 248 R N 0.195 120.668 120.500 -0.045 0.000 2.115 248 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 248 R C 0.397 176.635 176.300 -0.102 0.000 1.100 248 R CA 0.885 56.948 56.100 -0.061 0.000 0.980 248 R CB 0.068 30.319 30.300 -0.081 0.000 0.875 248 R HN 0.232 nan 8.270 nan 0.000 0.445 249 R N 1.416 121.834 120.500 -0.136 0.000 2.477 249 R HA 0.302 4.642 4.340 -0.000 0.000 0.285 249 R C -2.471 173.804 176.300 -0.041 0.000 1.415 249 R CA -2.095 53.877 56.100 -0.213 0.000 1.446 249 R CB 1.248 31.293 30.300 -0.426 0.000 1.110 249 R HN 0.077 nan 8.270 nan 0.000 0.590 250 P HA 0.201 nan 4.420 nan 0.000 0.276 250 P C -0.189 177.187 177.300 0.127 0.000 1.235 250 P CA -0.351 62.773 63.100 0.040 0.000 0.772 250 P CB 0.931 32.637 31.700 0.011 0.000 0.871 251 I N 3.956 124.567 120.570 0.069 0.000 2.428 251 I HA 0.282 4.451 4.170 -0.000 0.000 0.296 251 I C 0.402 176.473 176.117 -0.077 0.000 0.985 251 I CA -0.639 60.681 61.300 0.033 0.000 1.260 251 I CB 1.058 39.045 38.000 -0.022 0.000 1.389 251 I HN 0.225 nan 8.210 nan 0.000 0.484 252 L N 5.011 126.173 121.223 -0.100 0.000 2.346 252 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 252 L C -0.367 176.370 176.870 -0.220 0.000 1.006 252 L CA 0.126 54.874 54.840 -0.152 0.000 0.817 252 L CB 1.913 43.922 42.059 -0.084 0.000 1.272 252 L HN 0.562 nan 8.230 nan 0.000 0.421 253 T N 5.838 120.160 114.554 -0.387 0.000 2.758 253 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 253 T C -0.325 174.161 174.700 -0.356 0.000 0.981 253 T CA -0.204 61.624 62.100 -0.453 0.000 0.965 253 T CB 0.528 68.897 68.868 -0.832 0.000 0.927 253 T HN 0.256 nan 8.240 nan 0.000 0.448 254 I N 5.165 125.642 120.570 -0.156 0.000 2.337 254 I HA 0.310 4.479 4.170 -0.000 0.000 0.285 254 I C -0.144 176.002 176.117 0.049 0.000 1.041 254 I CA -0.786 60.499 61.300 -0.026 0.000 1.199 254 I CB 0.684 38.685 38.000 0.002 0.000 1.370 254 I HN 0.460 nan 8.210 nan 0.000 0.470 255 I N 5.959 126.618 120.570 0.149 0.000 2.337 255 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 255 I C 0.651 176.948 176.117 0.301 0.000 1.046 255 I CA 0.250 61.702 61.300 0.254 0.000 1.324 255 I CB 0.875 39.114 38.000 0.398 0.000 1.409 255 I HN 0.443 nan 8.210 nan 0.000 0.494 256 T N 7.312 121.986 114.554 0.200 0.000 2.888 256 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 256 T C -0.436 174.249 174.700 -0.024 0.000 1.017 256 T CA -0.525 61.654 62.100 0.132 0.000 1.022 256 T CB 2.173 71.089 68.868 0.081 0.000 1.013 256 T HN 0.293 nan 8.240 nan 0.000 0.465 257 L N 3.984 125.093 121.223 -0.191 0.000 2.353 257 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 257 L C -0.204 176.524 176.870 -0.237 0.000 1.003 257 L CA -0.304 54.275 54.840 -0.435 0.000 0.862 257 L CB 0.332 41.759 42.059 -1.053 0.000 1.221 257 L HN 0.782 nan 8.230 nan 0.000 0.430 258 E N 1.560 121.665 120.200 -0.159 0.000 2.336 258 E HA 0.537 4.886 4.350 -0.000 0.000 0.267 258 E C -1.114 175.426 176.600 -0.099 0.000 0.906 258 E CA -0.942 55.403 56.400 -0.091 0.000 0.781 258 E CB 1.627 31.303 29.700 -0.040 0.000 1.261 258 E HN 0.532 nan 8.360 nan 0.000 0.436 259 D N 0.765 121.126 120.400 -0.066 0.000 2.325 259 D HA -0.034 4.606 4.640 -0.000 0.000 0.262 259 D C 1.260 177.536 176.300 -0.040 0.000 1.263 259 D CA 0.237 54.203 54.000 -0.057 0.000 1.020 259 D CB 0.143 40.927 40.800 -0.028 0.000 1.117 259 D HN 0.449 nan 8.370 nan 0.000 0.545 260 S N -0.894 114.788 115.700 -0.029 0.000 2.356 260 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 260 S C 1.993 176.581 174.600 -0.019 0.000 1.032 260 S CA 1.271 59.457 58.200 -0.024 0.000 1.005 260 S CB -1.071 62.118 63.200 -0.019 0.000 0.867 260 S HN 0.412 nan 8.310 nan 0.000 0.449 261 S N 0.984 116.676 115.700 -0.014 0.000 2.382 261 S HA 0.274 4.744 4.470 -0.000 0.000 0.228 261 S C 1.624 176.217 174.600 -0.012 0.000 1.027 261 S CA 1.149 59.342 58.200 -0.011 0.000 0.991 261 S CB -0.568 62.628 63.200 -0.007 0.000 0.823 261 S HN 1.213 nan 8.310 nan 0.000 0.469 262 G N 0.923 109.715 108.800 -0.013 0.000 2.198 262 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.156 262 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.156 262 G C -0.345 174.550 174.900 -0.008 0.000 1.012 262 G CA -0.659 44.434 45.100 -0.013 0.000 0.692 262 G HN 0.346 nan 8.290 nan 0.000 0.492 263 N N 0.667 119.364 118.700 -0.004 0.000 2.518 263 N HA 0.355 5.095 4.740 -0.000 0.000 0.266 263 N C 0.448 175.967 175.510 0.015 0.000 1.196 263 N CA -0.294 52.758 53.050 0.004 0.000 0.947 263 N CB 1.715 40.208 38.487 0.010 0.000 1.098 263 N HN 0.319 nan 8.380 nan 0.000 0.450 264 L N 2.143 123.379 121.223 0.021 0.000 2.506 264 L HA -0.022 4.318 4.340 -0.000 0.000 0.281 264 L C 0.771 177.725 176.870 0.140 0.000 1.228 264 L CA 0.893 55.770 54.840 0.061 0.000 0.850 264 L CB 0.231 42.303 42.059 0.023 0.000 1.110 264 L HN 0.598 nan 8.230 nan 0.000 0.496 265 L N 2.765 124.099 121.223 0.184 0.000 3.048 265 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 265 L C 0.595 177.602 176.870 0.229 0.000 1.057 265 L CA 0.203 55.180 54.840 0.228 0.000 1.073 265 L CB 0.411 42.488 42.059 0.031 0.000 1.802 265 L HN 0.749 nan 8.230 nan 0.000 0.562 266 G N 0.405 109.297 108.800 0.154 0.000 2.667 266 G HA2 0.652 4.612 3.960 -0.000 0.000 0.294 266 G HA3 0.652 4.612 3.960 -0.000 0.000 0.294 266 G C -1.905 173.234 174.900 0.399 0.000 1.467 266 G CA -0.405 44.824 45.100 0.215 0.000 0.852 266 G HN -0.058 nan 8.290 nan 0.000 0.521 267 R N 0.679 121.555 120.500 0.627 0.000 2.633 267 R HA 0.388 4.728 4.340 -0.000 0.000 0.255 267 R C -1.744 174.765 176.300 0.349 0.000 1.106 267 R CA -0.697 55.708 56.100 0.508 0.000 0.959 267 R CB 1.441 31.946 30.300 0.342 0.000 1.259 267 R HN 0.607 nan 8.270 nan 0.000 0.453 268 N N 0.202 119.076 118.700 0.289 0.000 2.831 268 N HA 0.520 5.259 4.740 -0.000 0.000 0.276 268 N C -1.713 173.935 175.510 0.229 0.000 1.416 268 N CA -0.523 52.636 53.050 0.181 0.000 0.799 268 N CB 2.313 40.828 38.487 0.047 0.000 1.554 268 N HN 0.656 nan 8.380 nan 0.000 0.541 269 S N -0.446 115.405 115.700 0.251 0.000 2.543 269 S HA 0.726 5.195 4.470 -0.000 0.000 0.273 269 S C -1.481 173.301 174.600 0.303 0.000 1.152 269 S CA -0.958 57.364 58.200 0.202 0.000 0.910 269 S CB 0.538 63.788 63.200 0.083 0.000 1.105 269 S HN 0.440 nan 8.310 nan 0.000 0.465 270 F N -0.595 119.423 119.950 0.114 0.000 2.569 270 F HA 0.753 5.280 4.527 -0.000 0.000 0.312 270 F C -0.345 175.452 175.800 -0.005 0.000 1.109 270 F CA -1.091 56.959 58.000 0.082 0.000 0.919 270 F CB 1.129 40.210 39.000 0.135 0.000 1.211 270 F HN 0.770 nan 8.300 nan 0.000 0.446 271 E N 2.078 122.277 120.200 -0.002 0.000 2.392 271 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 271 E C -1.289 175.210 176.600 -0.169 0.000 1.024 271 E CA -0.412 55.911 56.400 -0.130 0.000 0.903 271 E CB 1.179 30.809 29.700 -0.118 0.000 0.963 271 E HN 0.633 nan 8.360 nan 0.000 0.432 272 V N 5.172 124.931 119.914 -0.257 0.000 2.604 272 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 272 V C -0.145 175.737 176.094 -0.353 0.000 1.043 272 V CA -0.744 61.362 62.300 -0.325 0.000 0.888 272 V CB 1.692 33.233 31.823 -0.470 0.000 0.995 272 V HN 0.652 nan 8.190 nan 0.000 0.429 273 R N 3.226 123.479 120.500 -0.411 0.000 2.468 273 R HA 0.546 4.886 4.340 -0.000 0.000 0.302 273 R C -1.698 174.498 176.300 -0.172 0.000 1.041 273 R CA -0.392 55.528 56.100 -0.300 0.000 0.899 273 R CB 1.778 31.841 30.300 -0.394 0.000 1.167 273 R HN 0.582 nan 8.270 nan 0.000 0.483 274 V N 5.670 125.513 119.914 -0.119 0.000 2.356 274 V HA 0.179 4.298 4.120 -0.000 0.000 0.258 274 V C 0.712 176.830 176.094 0.041 0.000 1.065 274 V CA -0.401 61.882 62.300 -0.030 0.000 0.935 274 V CB -0.297 31.527 31.823 0.003 0.000 1.061 274 V HN 0.856 nan 8.190 nan 0.000 0.484 275 C N 2.720 122.066 119.300 0.076 0.000 3.157 275 C HA 0.950 5.409 4.460 -0.000 0.000 0.368 275 C C 1.298 176.339 174.990 0.085 0.000 1.623 275 C CA -0.117 58.954 59.018 0.088 0.000 1.530 275 C CB 1.504 29.313 27.740 0.115 0.000 2.152 275 C HN 0.725 nan 8.230 nan 0.000 0.456 276 A N -1.391 121.472 122.820 0.072 0.000 2.348 276 A HA 0.446 4.766 4.320 -0.000 0.000 0.224 276 A C 0.577 178.192 177.584 0.052 0.000 1.227 276 A CA 0.251 52.325 52.037 0.061 0.000 0.885 276 A CB -0.427 18.603 19.000 0.050 0.000 0.933 276 A HN 0.932 nan 8.150 nan 0.000 0.506 277 C N -0.329 119.004 119.300 0.055 0.000 3.493 277 C HA 0.317 4.777 4.460 -0.000 0.000 0.228 277 C C -1.848 173.158 174.990 0.027 0.000 1.227 277 C CA -0.727 58.310 59.018 0.033 0.000 1.291 277 C CB 0.489 28.237 27.740 0.013 0.000 1.820 277 C HN 0.315 nan 8.230 nan 0.000 0.547 278 P HA -0.144 nan 4.420 nan 0.000 0.216 278 P C 1.682 178.918 177.300 -0.107 0.000 1.154 278 P CA 2.120 65.262 63.100 0.070 0.000 0.865 278 P CB 0.262 32.038 31.700 0.127 0.000 0.789 279 G N -0.285 108.473 108.800 -0.070 0.000 2.414 279 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 279 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 279 G C 1.704 176.510 174.900 -0.157 0.000 1.188 279 G CA 0.840 45.875 45.100 -0.108 0.000 0.783 279 G HN 0.206 nan 8.290 nan 0.000 0.537 280 R N 0.589 121.026 120.500 -0.105 0.000 2.083 280 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 280 R C 2.152 178.360 176.300 -0.152 0.000 1.137 280 R CA 2.166 58.207 56.100 -0.098 0.000 0.951 280 R CB -0.533 29.737 30.300 -0.051 0.000 0.851 280 R HN 0.339 nan 8.270 nan 0.000 0.434 281 D N -0.671 119.625 120.400 -0.174 0.000 2.144 281 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 281 D C 2.046 178.019 176.300 -0.546 0.000 0.984 281 D CA 1.330 55.203 54.000 -0.213 0.000 0.834 281 D CB -0.029 40.770 40.800 -0.002 0.000 0.955 281 D HN 0.234 nan 8.370 nan 0.000 0.465 282 R N 0.797 120.722 120.500 -0.959 0.000 2.062 282 R HA -0.077 4.262 4.340 -0.000 0.000 0.231 282 R C 2.281 178.319 176.300 -0.437 0.000 1.136 282 R CA 0.998 56.443 56.100 -1.092 0.000 0.948 282 R CB -0.049 29.665 30.300 -0.977 0.000 0.845 282 R HN 0.049 nan 8.270 nan 0.000 0.430 283 R N 0.334 120.658 120.500 -0.294 0.000 2.096 283 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 283 R C 2.217 178.441 176.300 -0.128 0.000 1.139 283 R CA 2.536 58.537 56.100 -0.165 0.000 0.952 283 R CB -0.575 29.652 30.300 -0.121 0.000 0.854 283 R HN 0.491 nan 8.270 nan 0.000 0.436 284 T N -2.037 112.441 114.554 -0.127 0.000 2.812 284 T HA -0.053 4.296 4.350 -0.000 0.000 0.264 284 T C 1.651 176.313 174.700 -0.062 0.000 1.042 284 T CA 1.270 63.323 62.100 -0.078 0.000 1.140 284 T CB -0.220 68.612 68.868 -0.059 0.000 0.870 284 T HN 0.411 nan 8.240 nan 0.000 0.445 285 E N 1.077 121.231 120.200 -0.077 0.000 2.204 285 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 285 E C 2.340 178.932 176.600 -0.013 0.000 0.990 285 E CA 1.178 57.572 56.400 -0.010 0.000 0.821 285 E CB -0.032 29.721 29.700 0.088 0.000 0.750 285 E HN 0.724 nan 8.360 nan 0.000 0.477 286 E N 0.565 120.733 120.200 -0.053 0.000 2.122 286 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 286 E C 1.937 178.516 176.600 -0.035 0.000 0.977 286 E CA 0.286 56.661 56.400 -0.041 0.000 0.820 286 E CB 0.025 29.688 29.700 -0.062 0.000 0.770 286 E HN 0.210 nan 8.360 nan 0.000 0.462 287 E N 1.215 121.390 120.200 -0.043 0.000 2.219 287 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 287 E C 1.140 177.726 176.600 -0.022 0.000 0.998 287 E CA 0.857 57.236 56.400 -0.033 0.000 0.818 287 E CB 0.087 29.765 29.700 -0.037 0.000 0.741 287 E HN 0.104 nan 8.360 nan 0.000 0.477 288 N N 0.343 119.032 118.700 -0.018 0.000 2.461 288 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 288 N C 0.071 175.577 175.510 -0.008 0.000 1.134 288 N CA 0.430 53.474 53.050 -0.010 0.000 0.878 288 N CB -0.095 38.390 38.487 -0.004 0.000 0.972 288 N HN 0.129 nan 8.380 nan 0.000 0.456 289 L N 0.000 121.216 121.223 -0.011 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502