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 3c6l_1_D DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVXXXXXXXX XXXXXXXXXX RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SXXXXXXXHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.956 58.000 -0.072 0.000 1.383 1 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 2 E N 1.964 122.258 120.200 0.156 0.000 2.216 2 E HA 0.791 5.140 4.350 -0.002 0.000 0.279 2 E C -0.854 175.907 176.600 0.268 0.000 0.997 2 E CA -0.621 55.874 56.400 0.158 0.000 0.817 2 E CB 1.747 31.508 29.700 0.101 0.000 1.096 2 E HN 0.727 nan 8.360 nan 0.000 0.393 3 A N 3.770 126.704 122.820 0.189 0.000 2.306 3 A HA 0.324 4.642 4.320 -0.002 0.000 0.314 3 A C -0.398 177.251 177.584 0.109 0.000 1.164 3 A CA -0.504 51.653 52.037 0.200 0.000 0.822 3 A CB 1.251 20.333 19.000 0.137 0.000 1.130 3 A HN 0.680 nan 8.150 nan 0.000 0.496 4 Q N 1.010 120.844 119.800 0.055 0.000 2.248 4 Q HA 0.525 4.864 4.340 -0.002 0.000 0.263 4 Q C -0.175 175.834 176.000 0.015 0.000 1.007 4 Q CA -0.887 54.890 55.803 -0.045 0.000 0.877 4 Q CB 1.245 29.849 28.738 -0.224 0.000 1.315 4 Q HN 0.708 nan 8.270 nan 0.000 0.454 5 K N 0.673 121.083 120.400 0.018 0.000 2.416 5 K HA 0.761 5.080 4.320 -0.002 0.000 0.244 5 K C -1.059 175.589 176.600 0.079 0.000 1.044 5 K CA -0.563 55.758 56.287 0.057 0.000 0.972 5 K CB 0.622 33.165 32.500 0.071 0.000 1.286 5 K HN 0.574 nan 8.250 nan 0.000 0.500 6 A N 0.436 123.337 122.820 0.135 0.000 2.282 6 A HA 0.522 4.841 4.320 -0.002 0.000 0.319 6 A C -0.814 176.952 177.584 0.304 0.000 1.121 6 A CA -0.734 51.440 52.037 0.227 0.000 0.836 6 A CB 0.407 19.528 19.000 0.202 0.000 1.146 6 A HN 0.596 nan 8.150 nan 0.000 0.494 7 K N 1.249 121.829 120.400 0.299 0.000 2.507 7 K HA 0.513 4.832 4.320 -0.002 0.000 0.253 7 K C -0.471 176.124 176.600 -0.010 0.000 0.969 7 K CA -0.318 56.056 56.287 0.144 0.000 0.908 7 K CB 1.883 34.404 32.500 0.035 0.000 1.127 7 K HN 0.780 nan 8.250 nan 0.000 0.437 8 A N 3.839 126.427 122.820 -0.386 0.000 2.488 8 A HA 0.098 4.417 4.320 -0.002 0.000 0.249 8 A C -0.071 177.258 177.584 -0.425 0.000 1.083 8 A CA -0.294 51.126 52.037 -1.029 0.000 0.768 8 A CB 0.046 18.263 19.000 -1.305 0.000 1.017 8 A HN 0.672 nan 8.150 nan 0.000 0.496 9 N N 1.575 120.044 118.700 -0.385 0.000 2.524 9 N HA 0.167 4.905 4.740 -0.002 0.000 0.283 9 N C -0.104 175.242 175.510 -0.273 0.000 1.142 9 N CA -0.211 52.473 53.050 -0.609 0.000 0.984 9 N CB 1.165 38.690 38.487 -1.602 0.000 1.155 9 N HN 0.715 nan 8.380 nan 0.000 0.467 10 K N 0.519 120.856 120.400 -0.105 0.000 2.295 10 K HA 0.339 4.658 4.320 -0.002 0.000 0.270 10 K C -0.473 176.398 176.600 0.453 0.000 1.011 10 K CA -0.449 55.918 56.287 0.134 0.000 0.953 10 K CB 0.531 33.085 32.500 0.090 0.000 0.956 10 K HN 0.612 nan 8.250 nan 0.000 0.477 11 A N 3.185 126.167 122.820 0.271 0.000 2.301 11 A HA 0.383 4.702 4.320 -0.002 0.000 0.312 11 A C -0.247 177.366 177.584 0.049 0.000 1.182 11 A CA -0.821 51.323 52.037 0.177 0.000 0.826 11 A CB 0.781 19.829 19.000 0.081 0.000 1.134 11 A HN 0.528 nan 8.150 nan 0.000 0.501 32 H N 2.863 121.683 119.070 -0.416 0.000 2.472 32 H HA 0.521 5.075 4.556 -0.003 0.000 0.338 32 H C -0.812 174.150 175.328 -0.609 0.000 1.133 32 H CA -0.676 55.182 56.048 -0.316 0.000 1.216 32 H CB 1.421 31.085 29.762 -0.163 0.000 1.497 32 H HN 0.360 nan 8.280 nan 0.000 0.500 33 F N 0.839 120.901 119.950 0.187 0.000 2.556 33 F HA 0.379 4.905 4.527 -0.002 0.000 0.314 33 F C -0.295 175.597 175.800 0.153 0.000 1.106 33 F CA -0.779 57.313 58.000 0.154 0.000 0.911 33 F CB 1.913 41.051 39.000 0.230 0.000 1.190 33 F HN 0.104 nan 8.300 nan 0.000 0.448 34 V N 3.609 123.690 119.914 0.278 0.000 2.525 34 V HA 0.300 4.419 4.120 -0.002 0.000 0.299 34 V C -1.268 174.983 176.094 0.261 0.000 1.034 34 V CA -0.979 61.453 62.300 0.220 0.000 0.863 34 V CB 1.699 33.576 31.823 0.089 0.000 0.999 34 V HN 0.640 nan 8.190 nan 0.000 0.423 35 Y N 3.764 124.205 120.300 0.236 0.000 2.419 35 Y HA 0.686 5.236 4.550 -0.000 0.000 0.328 35 Y C 0.103 176.135 175.900 0.220 0.000 1.162 35 Y CA -0.161 58.103 58.100 0.273 0.000 1.174 35 Y CB 1.667 40.284 38.460 0.262 0.000 1.228 35 Y HN 0.612 nan 8.280 nan 0.000 0.473 36 Q N 4.488 124.067 119.800 -0.368 0.000 2.309 36 Q HA 0.353 4.691 4.340 -0.002 0.000 0.273 36 Q C -2.151 173.803 176.000 -0.076 0.000 1.040 36 Q CA -0.792 54.955 55.803 -0.094 0.000 0.834 36 Q CB 2.896 31.604 28.738 -0.049 0.000 1.345 36 Q HN 0.620 nan 8.270 nan 0.000 0.414 37 F N 4.241 124.131 119.950 -0.099 0.000 2.578 37 F HA 0.773 5.299 4.527 -0.001 0.000 0.311 37 F C -1.606 174.119 175.800 -0.125 0.000 1.094 37 F CA -0.679 57.218 58.000 -0.172 0.000 0.923 37 F CB 1.624 40.557 39.000 -0.110 0.000 1.230 37 F HN 0.557 nan 8.300 nan 0.000 0.450 38 M N 4.070 123.020 119.600 -1.084 0.000 2.389 38 M HA 0.595 5.074 4.480 -0.002 0.000 0.291 38 M C -1.377 174.431 176.300 -0.821 0.000 1.128 38 M CA -0.833 53.976 55.300 -0.819 0.000 0.942 38 M CB 1.522 33.912 32.600 -0.351 0.000 1.783 38 M HN 0.819 nan 8.290 nan 0.000 0.501 39 G N 1.739 110.183 108.800 -0.592 0.000 2.379 39 G HA2 0.703 4.662 3.960 -0.002 0.000 0.327 39 G HA3 0.703 4.662 3.960 -0.002 0.000 0.327 39 G C -1.333 173.450 174.900 -0.196 0.000 1.145 39 G CA -0.395 44.496 45.100 -0.347 0.000 0.905 39 G HN 0.772 nan 8.290 nan 0.000 0.466 40 E N 0.703 120.757 120.200 -0.243 0.000 2.210 40 E HA 0.340 4.689 4.350 -0.002 0.000 0.266 40 E C -1.155 175.285 176.600 -0.267 0.000 0.883 40 E CA -0.618 55.608 56.400 -0.289 0.000 0.761 40 E CB 2.225 31.688 29.700 -0.395 0.000 1.156 40 E HN 0.343 nan 8.360 nan 0.000 0.412 41 c N 3.462 121.897 118.600 -0.274 0.000 2.250 41 c HA 0.286 4.855 4.570 -0.002 0.000 0.319 41 c C -0.598 173.201 174.090 -0.484 0.000 1.124 41 c CA -0.847 55.318 56.329 -0.274 0.000 1.527 41 c CB -1.349 41.088 42.510 -0.121 0.000 2.001 41 c HN 0.666 nan 8.230 nan 0.000 0.435 42 Y N 2.784 122.966 120.300 -0.197 0.000 2.627 42 Y HA 0.360 4.909 4.550 -0.002 0.000 0.347 42 Y C 0.502 176.311 175.900 -0.153 0.000 1.099 42 Y CA -0.274 57.771 58.100 -0.092 0.000 1.408 42 Y CB -0.393 38.041 38.460 -0.044 0.000 1.247 42 Y HN 0.532 nan 8.280 nan 0.000 0.506 43 F N 0.873 120.924 119.950 0.167 0.000 2.382 43 F HA 0.519 5.044 4.527 -0.003 0.000 0.331 43 F C 0.585 176.450 175.800 0.109 0.000 1.121 43 F CA -0.489 57.587 58.000 0.126 0.000 1.183 43 F CB 1.060 40.157 39.000 0.162 0.000 1.207 43 F HN 0.120 nan 8.300 nan 0.000 0.555 44 T N 1.543 116.240 114.554 0.239 0.000 3.071 44 T HA 0.270 4.619 4.350 -0.002 0.000 0.311 44 T C -0.594 174.167 174.700 0.103 0.000 1.042 44 T CA -1.085 61.102 62.100 0.146 0.000 1.028 44 T CB 1.151 70.075 68.868 0.093 0.000 1.068 44 T HN 0.590 nan 8.240 nan 0.000 0.451 45 N N 1.537 120.290 118.700 0.089 0.000 2.850 45 N HA -0.218 4.520 4.740 -0.002 0.000 0.249 45 N C 1.060 176.602 175.510 0.053 0.000 1.060 45 N CA 2.366 55.450 53.050 0.058 0.000 0.825 45 N CB -1.288 37.221 38.487 0.036 0.000 1.132 45 N HN 1.350 nan 8.380 nan 0.000 0.564 46 G N -2.001 106.852 108.800 0.088 0.000 4.794 46 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.275 46 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.275 46 G C 0.629 175.379 174.900 -0.249 0.000 1.648 46 G CA 0.711 45.827 45.100 0.028 0.000 1.154 46 G HN 0.608 nan 8.290 nan 0.000 0.680 47 T N 0.854 115.261 114.554 -0.244 0.000 3.058 47 T HA 0.342 4.691 4.350 -0.002 0.000 0.278 47 T C 1.370 176.022 174.700 -0.079 0.000 0.974 47 T CA 1.073 63.017 62.100 -0.259 0.000 0.893 47 T CB 1.152 69.814 68.868 -0.344 0.000 1.138 47 T HN 0.477 nan 8.240 nan 0.000 0.529 48 Q N 2.457 122.235 119.800 -0.037 0.000 1.927 48 Q HA 0.019 4.357 4.340 -0.002 0.000 0.210 48 Q C 1.086 177.086 176.000 0.000 0.000 1.001 48 Q CA 1.552 57.350 55.803 -0.010 0.000 0.862 48 Q CB 0.140 28.881 28.738 0.006 0.000 0.934 48 Q HN 0.258 nan 8.270 nan 0.000 0.420 49 R N 0.829 121.339 120.500 0.016 0.000 2.310 49 R HA 0.325 4.663 4.340 -0.002 0.000 0.324 49 R C -0.996 175.307 176.300 0.006 0.000 0.955 49 R CA -0.477 55.630 56.100 0.012 0.000 0.830 49 R CB 0.488 30.797 30.300 0.015 0.000 1.154 49 R HN 0.313 nan 8.270 nan 0.000 0.458 50 I N 3.243 123.796 120.570 -0.028 0.000 2.676 50 I HA 0.509 4.677 4.170 -0.002 0.000 0.309 50 I C 0.054 176.135 176.117 -0.059 0.000 0.990 50 I CA -0.777 60.453 61.300 -0.118 0.000 1.168 50 I CB 1.570 39.489 38.000 -0.136 0.000 1.343 50 I HN 0.604 nan 8.210 nan 0.000 0.482 51 R N 3.419 123.881 120.500 -0.064 0.000 2.508 51 R HA 0.326 4.664 4.340 -0.002 0.000 0.283 51 R C -2.181 174.229 176.300 0.183 0.000 1.120 51 R CA -0.582 55.563 56.100 0.075 0.000 0.958 51 R CB 1.859 32.215 30.300 0.093 0.000 1.215 51 R HN 0.574 nan 8.270 nan 0.000 0.427 52 Y N 4.218 124.560 120.300 0.069 0.000 2.387 52 Y HA 0.648 5.196 4.550 -0.003 0.000 0.336 52 Y C -1.272 174.755 175.900 0.212 0.000 1.067 52 Y CA -0.431 57.739 58.100 0.118 0.000 1.114 52 Y CB 1.663 40.206 38.460 0.138 0.000 1.208 52 Y HN 0.290 nan 8.280 nan 0.000 0.458 53 V N 4.419 124.074 119.914 -0.432 0.000 2.932 53 V HA 0.537 4.656 4.120 -0.002 0.000 0.307 53 V C -0.638 175.203 176.094 -0.421 0.000 1.147 53 V CA -0.563 61.581 62.300 -0.260 0.000 0.951 53 V CB 2.265 34.122 31.823 0.057 0.000 1.031 53 V HN 0.909 nan 8.190 nan 0.000 0.426 54 T N 1.728 116.196 114.554 -0.143 0.000 2.916 54 T HA 0.903 5.251 4.350 -0.002 0.000 0.292 54 T C -0.777 173.964 174.700 0.070 0.000 1.064 54 T CA -1.016 61.015 62.100 -0.114 0.000 1.011 54 T CB 2.444 71.383 68.868 0.118 0.000 1.152 54 T HN 0.650 nan 8.240 nan 0.000 0.510 55 R N 0.168 120.649 120.500 -0.032 0.000 2.584 55 R HA 0.470 4.809 4.340 -0.002 0.000 0.276 55 R C -1.932 174.432 176.300 0.107 0.000 1.046 55 R CA -0.803 55.372 56.100 0.125 0.000 0.906 55 R CB 1.819 32.142 30.300 0.037 0.000 1.215 55 R HN 0.643 nan 8.270 nan 0.000 0.449 56 Y N 2.785 123.202 120.300 0.196 0.000 2.328 56 Y HA 0.500 5.048 4.550 -0.004 0.000 0.333 56 Y C -0.103 175.933 175.900 0.226 0.000 0.958 56 Y CA -0.804 57.441 58.100 0.242 0.000 1.167 56 Y CB 1.207 39.805 38.460 0.229 0.000 1.151 56 Y HN 0.348 nan 8.280 nan 0.000 0.470 57 I N 4.571 125.201 120.570 0.100 0.000 2.410 57 I HA 0.239 4.408 4.170 -0.002 0.000 0.286 57 I C -1.149 174.905 176.117 -0.105 0.000 1.009 57 I CA -1.047 60.306 61.300 0.089 0.000 1.111 57 I CB 1.190 39.203 38.000 0.023 0.000 1.262 57 I HN 0.441 nan 8.210 nan 0.000 0.443 58 Y N 7.680 127.936 120.300 -0.075 0.000 2.360 58 Y HA 0.447 4.996 4.550 -0.002 0.000 0.337 58 Y C 0.750 176.660 175.900 0.016 0.000 1.039 58 Y CA -0.336 57.725 58.100 -0.066 0.000 1.109 58 Y CB 0.708 39.063 38.460 -0.175 0.000 1.201 58 Y HN 0.760 nan 8.280 nan 0.000 0.458 59 N N 2.802 121.168 118.700 -0.557 0.000 2.065 59 N HA -0.328 4.410 4.740 -0.002 0.000 0.169 59 N C 0.185 175.578 175.510 -0.195 0.000 0.608 59 N CA 2.472 55.231 53.050 -0.485 0.000 1.363 59 N CB -0.738 37.366 38.487 -0.639 0.000 1.390 59 N HN 0.849 nan 8.380 nan 0.000 0.417 60 R N 0.668 121.079 120.500 -0.148 0.000 2.569 60 R HA 0.189 4.528 4.340 -0.002 0.000 0.422 60 R C -0.757 175.532 176.300 -0.019 0.000 0.980 60 R CA -0.137 55.926 56.100 -0.062 0.000 1.164 60 R CB 0.863 31.130 30.300 -0.055 0.000 1.520 60 R HN 0.321 nan 8.270 nan 0.000 0.567 61 E N 2.416 122.613 120.200 -0.007 0.000 2.092 61 E HA 0.047 4.395 4.350 -0.002 0.000 0.271 61 E C -1.123 175.580 176.600 0.173 0.000 0.919 61 E CA -0.239 56.202 56.400 0.069 0.000 0.760 61 E CB 1.302 31.042 29.700 0.067 0.000 1.106 61 E HN 0.131 nan 8.360 nan 0.000 0.408 62 E N 4.945 125.247 120.200 0.171 0.000 2.265 62 E HA -0.076 4.273 4.350 -0.002 0.000 0.272 62 E C -0.175 176.610 176.600 0.309 0.000 1.067 62 E CA -0.071 56.471 56.400 0.237 0.000 0.900 62 E CB 0.278 30.063 29.700 0.142 0.000 1.017 62 E HN 0.622 nan 8.360 nan 0.000 0.431 63 Y N 3.177 123.565 120.300 0.146 0.000 2.558 63 Y HA 0.333 4.881 4.550 -0.004 0.000 0.273 63 Y C -0.211 175.756 175.900 0.112 0.000 1.100 63 Y CA -0.378 57.797 58.100 0.125 0.000 1.276 63 Y CB 0.203 38.746 38.460 0.138 0.000 1.196 63 Y HN 0.132 nan 8.280 nan 0.000 0.527 64 V N 3.282 122.921 119.914 -0.457 0.000 2.604 64 V HA 0.599 4.718 4.120 -0.002 0.000 0.305 64 V C -0.588 175.543 176.094 0.061 0.000 1.043 64 V CA -1.018 61.075 62.300 -0.346 0.000 0.888 64 V CB 1.937 33.324 31.823 -0.726 0.000 0.995 64 V HN 0.368 nan 8.190 nan 0.000 0.429 65 R N 2.685 123.275 120.500 0.149 0.000 2.739 65 R HA 0.573 4.912 4.340 -0.002 0.000 0.271 65 R C -2.366 174.166 176.300 0.388 0.000 1.010 65 R CA -0.587 55.681 56.100 0.280 0.000 0.897 65 R CB 2.578 32.972 30.300 0.156 0.000 1.236 65 R HN 0.697 nan 8.270 nan 0.000 0.466 66 Y N 1.381 121.858 120.300 0.295 0.000 2.536 66 Y HA 0.490 5.040 4.550 0.001 0.000 0.347 66 Y C -1.489 174.459 175.900 0.081 0.000 1.000 66 Y CA -0.671 57.582 58.100 0.255 0.000 1.051 66 Y CB 2.081 40.773 38.460 0.386 0.000 1.259 66 Y HN 0.634 nan 8.280 nan 0.000 0.468 67 D N 2.207 122.053 120.400 -0.924 0.000 2.934 67 D HA 0.095 4.734 4.640 -0.002 0.000 0.230 67 D C -0.262 175.641 176.300 -0.662 0.000 1.204 67 D CA -0.163 53.507 54.000 -0.551 0.000 0.873 67 D CB 2.687 43.306 40.800 -0.303 0.000 1.645 67 D HN 0.640 nan 8.370 nan 0.000 0.502 68 S N 2.322 117.899 115.700 -0.205 0.000 2.537 68 S HA -0.099 4.370 4.470 -0.002 0.000 0.240 68 S C 0.503 175.064 174.600 -0.066 0.000 0.981 68 S CA 1.105 59.300 58.200 -0.008 0.000 0.948 68 S CB 0.088 63.368 63.200 0.134 0.000 0.759 68 S HN 0.423 nan 8.310 nan 0.000 0.531 69 D N -0.506 119.813 120.400 -0.134 0.000 2.474 69 D HA 0.234 4.873 4.640 -0.002 0.000 0.213 69 D C 1.407 177.643 176.300 -0.106 0.000 1.120 69 D CA 0.168 54.113 54.000 -0.092 0.000 0.836 69 D CB 0.538 41.293 40.800 -0.076 0.000 1.019 69 D HN 0.289 nan 8.370 nan 0.000 0.507 70 V N -0.313 119.498 119.914 -0.171 0.000 2.825 70 V HA 0.276 4.395 4.120 -0.002 0.000 0.246 70 V C 1.965 177.990 176.094 -0.115 0.000 1.068 70 V CA 1.320 63.537 62.300 -0.138 0.000 1.088 70 V CB 0.370 32.098 31.823 -0.158 0.000 0.733 70 V HN 0.372 nan 8.190 nan 0.000 0.468 71 G N 0.691 109.395 108.800 -0.161 0.000 2.279 71 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.223 71 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.223 71 G C 0.276 175.210 174.900 0.057 0.000 1.015 71 G CA 0.374 45.454 45.100 -0.033 0.000 0.621 71 G HN 0.667 nan 8.290 nan 0.000 0.506 72 E N 0.102 120.289 120.200 -0.022 0.000 2.435 72 E HA 0.418 4.766 4.350 -0.002 0.000 0.272 72 E C -1.335 175.307 176.600 0.070 0.000 1.031 72 E CA -0.894 55.557 56.400 0.085 0.000 0.872 72 E CB 0.124 29.867 29.700 0.073 0.000 1.588 72 E HN 0.243 nan 8.360 nan 0.000 0.460 73 H N 0.833 120.119 119.070 0.360 0.000 2.652 73 H HA 0.446 5.000 4.556 -0.002 0.000 0.349 73 H C -0.100 175.308 175.328 0.134 0.000 1.099 73 H CA 0.127 56.358 56.048 0.305 0.000 1.417 73 H CB 0.734 30.718 29.762 0.370 0.000 1.457 73 H HN 0.209 nan 8.280 nan 0.000 0.568 74 R N 0.925 121.551 120.500 0.210 0.000 2.538 74 R HA 0.450 4.789 4.340 -0.002 0.000 0.292 74 R C -0.761 175.572 176.300 0.054 0.000 1.008 74 R CA -0.890 55.265 56.100 0.091 0.000 0.896 74 R CB 2.177 32.504 30.300 0.044 0.000 1.187 74 R HN 0.692 nan 8.270 nan 0.000 0.440 75 A N 2.478 125.305 122.820 0.011 0.000 2.454 75 A HA 0.096 4.415 4.320 -0.002 0.000 0.260 75 A C 0.977 178.573 177.584 0.019 0.000 1.106 75 A CA -0.264 51.763 52.037 -0.016 0.000 0.780 75 A CB 0.865 19.846 19.000 -0.032 0.000 1.044 75 A HN 0.620 nan 8.150 nan 0.000 0.498 76 V N 2.909 122.844 119.914 0.035 0.000 3.235 76 V HA 0.106 4.224 4.120 -0.002 0.000 0.259 76 V C 1.014 177.146 176.094 0.063 0.000 1.133 76 V CA 2.168 64.498 62.300 0.050 0.000 1.128 76 V CB -0.506 31.354 31.823 0.062 0.000 0.757 76 V HN 1.144 nan 8.190 nan 0.000 0.469 77 T N -4.007 110.597 114.554 0.084 0.000 2.883 77 T HA 0.423 4.771 4.350 -0.002 0.000 0.296 77 T C 0.346 175.095 174.700 0.082 0.000 1.117 77 T CA -0.213 61.942 62.100 0.092 0.000 1.006 77 T CB 1.759 70.707 68.868 0.134 0.000 1.191 77 T HN -0.015 nan 8.240 nan 0.000 0.508 78 E N -0.254 119.985 120.200 0.064 0.000 2.338 78 E HA 0.045 4.393 4.350 -0.002 0.000 0.197 78 E C 1.551 178.185 176.600 0.055 0.000 1.007 78 E CA 0.341 56.767 56.400 0.045 0.000 0.849 78 E CB -0.310 29.409 29.700 0.032 0.000 0.774 78 E HN 0.570 nan 8.360 nan 0.000 0.506 79 L N -1.172 120.109 121.223 0.096 0.000 2.622 79 L HA 0.151 4.489 4.340 -0.002 0.000 0.233 79 L C 1.291 178.265 176.870 0.175 0.000 1.156 79 L CA 1.275 56.177 54.840 0.104 0.000 0.866 79 L CB 0.129 42.255 42.059 0.111 0.000 0.980 79 L HN 0.113 nan 8.230 nan 0.000 0.448 80 G N -1.597 107.306 108.800 0.171 0.000 4.100 80 G HA2 0.131 4.090 3.960 -0.002 0.000 0.294 80 G HA3 0.131 4.090 3.960 -0.002 0.000 0.294 80 G C 1.105 175.964 174.900 -0.069 0.000 1.040 80 G CA -0.341 44.827 45.100 0.114 0.000 0.829 80 G HN 0.238 nan 8.290 nan 0.000 0.505 81 R N 0.646 121.120 120.500 -0.043 0.000 2.066 81 R HA -0.048 4.290 4.340 -0.002 0.000 0.232 81 R C -0.491 175.734 176.300 -0.125 0.000 1.131 81 R CA 1.207 57.266 56.100 -0.069 0.000 0.955 81 R CB -1.107 29.171 30.300 -0.037 0.000 0.851 81 R HN 0.246 nan 8.270 nan 0.000 0.432 82 P HA -0.182 nan 4.420 nan 0.000 0.211 82 P C 0.518 177.630 177.300 -0.313 0.000 1.181 82 P CA 1.510 64.503 63.100 -0.178 0.000 0.929 82 P CB -0.129 31.472 31.700 -0.166 0.000 0.789 83 D N -0.845 119.252 120.400 -0.506 0.000 2.149 83 D HA -0.195 4.444 4.640 -0.002 0.000 0.194 83 D C 1.989 177.533 176.300 -1.260 0.000 1.001 83 D CA 1.900 55.211 54.000 -1.148 0.000 0.849 83 D CB -1.062 38.977 40.800 -1.267 0.000 0.939 83 D HN 0.124 nan 8.370 nan 0.000 0.449 84 A N 0.842 123.269 122.820 -0.655 0.000 1.877 84 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 84 A C 2.120 179.640 177.584 -0.106 0.000 1.186 84 A CA 1.619 53.478 52.037 -0.296 0.000 0.620 84 A CB -0.528 18.386 19.000 -0.143 0.000 0.822 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 E N -1.526 118.616 120.200 -0.097 0.000 2.007 85 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 85 E C 1.969 178.615 176.600 0.077 0.000 0.999 85 E CA 1.510 57.913 56.400 0.007 0.000 0.811 85 E CB -0.441 29.263 29.700 0.006 0.000 0.762 85 E HN 0.662 nan 8.360 nan 0.000 0.450 86 Y N 0.836 121.071 120.300 -0.110 0.000 2.062 86 Y HA -0.283 4.264 4.550 -0.005 0.000 0.276 86 Y C 1.879 177.878 175.900 0.165 0.000 1.189 86 Y CA 1.724 59.814 58.100 -0.017 0.000 1.130 86 Y CB -0.473 37.941 38.460 -0.076 0.000 0.959 86 Y HN 0.224 nan 8.280 nan 0.000 0.499 87 W N 0.038 121.333 121.300 -0.008 0.000 2.468 87 W HA -0.105 4.555 4.660 0.001 0.000 0.262 87 W C 1.541 178.071 176.519 0.019 0.000 1.241 87 W CA 0.880 58.183 57.345 -0.069 0.000 1.232 87 W CB -1.062 28.374 29.460 -0.039 0.000 1.124 87 W HN 0.233 nan 8.180 nan 0.000 0.597 88 N N -0.531 118.319 118.700 0.249 0.000 2.236 88 N HA -0.057 4.682 4.740 -0.002 0.000 0.196 88 N C 1.796 177.348 175.510 0.069 0.000 1.114 88 N CA 0.965 54.115 53.050 0.167 0.000 0.859 88 N CB 0.155 38.740 38.487 0.163 0.000 0.982 88 N HN 0.088 nan 8.380 nan 0.000 0.493 89 S N -0.130 115.582 115.700 0.021 0.000 2.387 89 S HA 0.074 4.543 4.470 -0.002 0.000 0.221 89 S C 0.832 175.401 174.600 -0.052 0.000 1.041 89 S CA 0.210 58.403 58.200 -0.012 0.000 0.959 89 S CB -0.044 63.154 63.200 -0.003 0.000 0.843 89 S HN -0.008 nan 8.310 nan 0.000 0.488 90 Q N 2.463 122.182 119.800 -0.135 0.000 2.293 90 Q HA 0.337 4.675 4.340 -0.002 0.000 0.263 90 Q C -1.975 173.987 176.000 -0.064 0.000 1.002 90 Q CA -1.985 53.739 55.803 -0.131 0.000 0.910 90 Q CB 0.752 29.342 28.738 -0.246 0.000 1.185 90 Q HN 0.236 nan 8.270 nan 0.000 0.401 91 P HA -0.185 nan 4.420 nan 0.000 0.214 91 P C 0.795 178.076 177.300 -0.031 0.000 1.163 91 P CA 1.264 64.350 63.100 -0.024 0.000 0.883 91 P CB 0.345 32.034 31.700 -0.017 0.000 0.788 92 E N -0.689 119.487 120.200 -0.039 0.000 2.136 92 E HA -0.212 4.137 4.350 -0.002 0.000 0.202 92 E C 1.965 178.532 176.600 -0.055 0.000 1.019 92 E CA 1.154 57.528 56.400 -0.043 0.000 0.819 92 E CB -0.595 29.079 29.700 -0.044 0.000 0.739 92 E HN 0.292 nan 8.360 nan 0.000 0.458 93 I N 0.213 120.743 120.570 -0.067 0.000 2.130 93 I HA -0.224 3.944 4.170 -0.002 0.000 0.234 93 I C 2.485 178.583 176.117 -0.031 0.000 1.067 93 I CA 0.336 61.590 61.300 -0.078 0.000 1.339 93 I CB -0.345 37.591 38.000 -0.108 0.000 1.073 93 I HN 0.108 nan 8.210 nan 0.000 0.405 94 L N 1.135 122.364 121.223 0.010 0.000 2.034 94 L HA -0.278 4.060 4.340 -0.002 0.000 0.217 94 L C 2.443 179.292 176.870 -0.033 0.000 1.077 94 L CA 2.022 56.869 54.840 0.012 0.000 0.769 94 L CB -0.821 41.259 42.059 0.034 0.000 0.890 94 L HN 0.240 nan 8.230 nan 0.000 0.435 95 E N -0.844 119.339 120.200 -0.027 0.000 2.150 95 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 95 E C 2.277 178.850 176.600 -0.047 0.000 0.985 95 E CA 0.532 56.915 56.400 -0.028 0.000 0.814 95 E CB -0.154 29.534 29.700 -0.020 0.000 0.752 95 E HN 0.435 nan 8.360 nan 0.000 0.466 96 R N 0.640 121.105 120.500 -0.057 0.000 2.064 96 R HA -0.089 4.250 4.340 -0.002 0.000 0.228 96 R C 2.235 178.479 176.300 -0.093 0.000 1.144 96 R CA 1.798 57.858 56.100 -0.067 0.000 0.932 96 R CB -0.835 29.425 30.300 -0.068 0.000 0.833 96 R HN 0.095 nan 8.270 nan 0.000 0.429 97 T N 1.280 115.764 114.554 -0.117 0.000 2.685 97 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 97 T C 1.822 176.358 174.700 -0.273 0.000 1.034 97 T CA 1.784 63.767 62.100 -0.194 0.000 1.149 97 T CB -0.335 68.373 68.868 -0.267 0.000 0.860 97 T HN 0.359 nan 8.240 nan 0.000 0.449 98 R N 0.953 121.327 120.500 -0.210 0.000 2.241 98 R HA 0.027 4.366 4.340 -0.002 0.000 0.224 98 R C 2.224 178.510 176.300 -0.025 0.000 1.101 98 R CA 1.083 57.155 56.100 -0.046 0.000 0.995 98 R CB -0.248 30.074 30.300 0.035 0.000 0.870 98 R HN 0.420 nan 8.270 nan 0.000 0.463 99 A N 0.649 123.425 122.820 -0.074 0.000 2.081 99 A HA -0.002 4.317 4.320 -0.002 0.000 0.214 99 A C 1.533 179.039 177.584 -0.131 0.000 1.158 99 A CA 0.341 52.335 52.037 -0.072 0.000 0.724 99 A CB -0.021 18.944 19.000 -0.058 0.000 0.826 99 A HN 0.452 nan 8.150 nan 0.000 0.463 100 E N -0.089 119.976 120.200 -0.224 0.000 2.273 100 E HA -0.228 4.120 4.350 -0.002 0.000 0.198 100 E C 1.695 178.006 176.600 -0.482 0.000 1.002 100 E CA 1.038 57.205 56.400 -0.389 0.000 0.828 100 E CB -0.373 28.969 29.700 -0.597 0.000 0.747 100 E HN 0.532 nan 8.360 nan 0.000 0.491 101 L N 1.586 122.597 121.223 -0.353 0.000 2.079 101 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 101 L C 1.623 178.432 176.870 -0.102 0.000 1.081 101 L CA 1.923 56.640 54.840 -0.204 0.000 0.752 101 L CB -0.139 41.910 42.059 -0.017 0.000 0.896 101 L HN -0.004 nan 8.230 nan 0.000 0.433 102 D N -1.608 118.753 120.400 -0.064 0.000 2.197 102 D HA -0.062 4.577 4.640 -0.002 0.000 0.212 102 D C 1.920 178.242 176.300 0.037 0.000 0.963 102 D CA 1.675 55.680 54.000 0.008 0.000 0.864 102 D CB 0.095 40.905 40.800 0.016 0.000 1.009 102 D HN 0.499 nan 8.370 nan 0.000 0.479 103 T N -1.294 113.242 114.554 -0.031 0.000 3.113 103 T HA 0.028 4.377 4.350 -0.002 0.000 0.263 103 T C 1.776 176.420 174.700 -0.093 0.000 1.143 103 T CA 0.524 62.594 62.100 -0.051 0.000 1.090 103 T CB 0.214 69.025 68.868 -0.095 0.000 0.922 103 T HN -0.070 nan 8.240 nan 0.000 0.521 104 V N -0.836 119.036 119.914 -0.069 0.000 3.161 104 V HA 0.116 4.235 4.120 -0.002 0.000 0.221 104 V C 2.700 178.853 176.094 0.100 0.000 1.296 104 V CA 0.091 62.369 62.300 -0.036 0.000 1.306 104 V CB -0.480 31.248 31.823 -0.157 0.000 1.171 104 V HN 0.474 nan 8.190 nan 0.000 0.513 105 c N 0.796 119.415 118.600 0.032 0.000 2.667 105 c HA -0.083 4.486 4.570 -0.002 0.000 0.287 105 c C 2.821 177.148 174.090 0.395 0.000 1.256 105 c CA 1.745 58.194 56.329 0.200 0.000 1.738 105 c CB -0.946 41.543 42.510 -0.036 0.000 2.113 105 c HN 0.605 nan 8.230 nan 0.000 0.470 106 R N 0.137 120.800 120.500 0.271 0.000 2.103 106 R HA -0.217 4.122 4.340 -0.002 0.000 0.242 106 R C 2.446 178.919 176.300 0.287 0.000 1.142 106 R CA 2.009 58.283 56.100 0.290 0.000 0.960 106 R CB -0.766 29.626 30.300 0.153 0.000 0.858 106 R HN 0.761 nan 8.270 nan 0.000 0.439 107 H N 0.647 119.813 119.070 0.160 0.000 2.253 107 H HA -0.149 4.407 4.556 0.000 0.000 0.296 107 H C 1.452 176.884 175.328 0.174 0.000 1.067 107 H CA 2.290 58.423 56.048 0.141 0.000 1.245 107 H CB -0.306 29.511 29.762 0.091 0.000 1.364 107 H HN 0.263 nan 8.280 nan 0.000 0.494 108 N N 0.348 119.293 118.700 0.409 0.000 2.021 108 N HA -0.220 4.519 4.740 -0.002 0.000 0.198 108 N C 1.985 177.577 175.510 0.137 0.000 1.041 108 N CA 1.555 54.776 53.050 0.285 0.000 0.862 108 N CB -1.322 37.332 38.487 0.279 0.000 1.048 108 N HN 0.399 nan 8.380 nan 0.000 0.427 109 Y N 1.959 122.300 120.300 0.067 0.000 1.940 109 Y HA -0.306 4.242 4.550 -0.003 0.000 0.250 109 Y C 2.340 178.183 175.900 -0.096 0.000 1.132 109 Y CA 2.260 60.281 58.100 -0.131 0.000 1.079 109 Y CB -0.739 37.615 38.460 -0.176 0.000 0.940 109 Y HN 0.210 nan 8.280 nan 0.000 0.490 110 E N -0.168 120.240 120.200 0.347 0.000 2.219 110 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 110 E C 1.832 178.474 176.600 0.070 0.000 0.998 110 E CA 0.624 57.143 56.400 0.198 0.000 0.818 110 E CB -0.502 29.294 29.700 0.161 0.000 0.741 110 E HN 0.650 nan 8.360 nan 0.000 0.477 111 G N 1.298 110.105 108.800 0.012 0.000 3.078 111 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.163 111 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.163 111 G C -1.371 173.476 174.900 -0.088 0.000 1.894 111 G CA -0.008 45.111 45.100 0.031 0.000 0.951 111 G HN 0.012 nan 8.290 nan 0.000 0.446 112 P HA -0.115 nan 4.420 nan 0.000 0.216 112 P C 1.820 179.016 177.300 -0.174 0.000 1.157 112 P CA 1.610 64.655 63.100 -0.092 0.000 0.880 112 P CB 0.077 31.805 31.700 0.047 0.000 0.791 113 E N -0.731 119.357 120.200 -0.186 0.000 2.005 113 E HA -0.147 4.201 4.350 -0.002 0.000 0.198 113 E C 1.945 178.334 176.600 -0.351 0.000 1.010 113 E CA 1.534 57.763 56.400 -0.285 0.000 0.825 113 E CB -1.956 27.463 29.700 -0.468 0.000 0.769 113 E HN 0.175 nan 8.360 nan 0.000 0.456 114 T N 1.175 115.458 114.554 -0.451 0.000 3.052 114 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 114 T C 0.936 175.307 174.700 -0.548 0.000 1.181 114 T CA 1.085 62.920 62.100 -0.442 0.000 1.079 114 T CB -0.235 68.435 68.868 -0.329 0.000 0.817 114 T HN 0.246 nan 8.240 nan 0.000 0.592 115 H N -1.842 116.983 119.070 -0.408 0.000 3.440 115 H HA 0.251 4.806 4.556 -0.002 0.000 0.259 115 H C 1.901 177.058 175.328 -0.284 0.000 1.120 115 H CA 0.488 56.283 56.048 -0.421 0.000 1.191 115 H CB 1.073 30.329 29.762 -0.843 0.000 1.537 115 H HN 0.277 nan 8.280 nan 0.000 0.547 116 T N -1.142 113.319 114.554 -0.155 0.000 3.431 116 T HA 0.065 4.414 4.350 -0.002 0.000 0.207 116 T C 1.716 176.339 174.700 -0.130 0.000 0.979 116 T CA 0.876 62.891 62.100 -0.142 0.000 1.141 116 T CB -0.189 68.591 68.868 -0.147 0.000 1.278 116 T HN 0.158 nan 8.240 nan 0.000 0.334 117 S N 2.271 117.917 115.700 -0.091 0.000 2.534 117 S HA -0.056 4.413 4.470 -0.002 0.000 0.217 117 S C 1.851 176.501 174.600 0.084 0.000 1.097 117 S CA 1.708 59.954 58.200 0.076 0.000 1.288 117 S CB -1.097 62.217 63.200 0.190 0.000 1.109 117 S HN 0.393 nan 8.310 nan 0.000 0.398 118 L N 1.957 123.177 121.223 -0.004 0.000 2.179 118 L HA -0.290 4.048 4.340 -0.002 0.000 0.246 118 L C 1.816 178.700 176.870 0.022 0.000 1.120 118 L CA 2.214 57.037 54.840 -0.029 0.000 0.846 118 L CB -0.904 41.050 42.059 -0.176 0.000 0.958 118 L HN 0.498 nan 8.230 nan 0.000 0.444 119 R N 1.044 121.517 120.500 -0.045 0.000 4.113 119 R HA 0.109 4.447 4.340 -0.002 0.000 0.179 119 R C -0.041 176.271 176.300 0.021 0.000 1.781 119 R CA 0.093 56.185 56.100 -0.014 0.000 1.402 119 R CB -0.583 29.680 30.300 -0.062 0.000 1.375 119 R HN 0.332 nan 8.270 nan 0.000 0.786 120 R N 3.244 123.803 120.500 0.099 0.000 2.518 120 R HA 0.246 4.584 4.340 -0.002 0.000 0.296 120 R C -1.383 175.047 176.300 0.217 0.000 1.080 120 R CA -0.661 55.501 56.100 0.103 0.000 0.922 120 R CB 1.091 31.406 30.300 0.025 0.000 1.184 120 R HN 0.249 nan 8.270 nan 0.000 0.445 121 L N 2.288 123.603 121.223 0.153 0.000 2.352 121 L HA 0.624 4.963 4.340 -0.002 0.000 0.269 121 L C 0.028 176.995 176.870 0.162 0.000 1.034 121 L CA -0.650 54.295 54.840 0.176 0.000 0.806 121 L CB 1.614 43.767 42.059 0.158 0.000 1.244 121 L HN 0.702 nan 8.230 nan 0.000 0.447 122 E N 1.215 121.524 120.200 0.182 0.000 2.304 122 E HA 0.185 4.533 4.350 -0.002 0.000 0.277 122 E C -0.912 175.788 176.600 0.166 0.000 0.898 122 E CA -0.668 55.831 56.400 0.165 0.000 0.764 122 E CB 2.571 32.388 29.700 0.194 0.000 1.216 122 E HN 0.447 nan 8.360 nan 0.000 0.419 123 Q N 3.028 122.901 119.800 0.121 0.000 2.332 123 Q HA 0.337 4.675 4.340 -0.002 0.000 0.263 123 Q C -2.443 173.617 176.000 0.100 0.000 0.979 123 Q CA -1.524 54.336 55.803 0.094 0.000 0.885 123 Q CB 0.687 29.465 28.738 0.066 0.000 1.218 123 Q HN 0.082 nan 8.270 nan 0.000 0.405 124 P HA 0.220 nan 4.420 nan 0.000 0.282 124 P C -0.827 176.472 177.300 -0.003 0.000 1.249 124 P CA -0.530 62.563 63.100 -0.011 0.000 0.806 124 P CB 0.725 32.284 31.700 -0.235 0.000 0.984 125 N N 1.528 120.240 118.700 0.020 0.000 2.800 125 N HA 0.204 4.943 4.740 -0.002 0.000 0.240 125 N C -0.589 174.918 175.510 -0.005 0.000 1.096 125 N CA -0.349 52.712 53.050 0.017 0.000 0.877 125 N CB 0.832 39.344 38.487 0.041 0.000 1.138 125 N HN 0.121 nan 8.380 nan 0.000 0.509 126 V N 1.273 121.167 119.914 -0.033 0.000 2.530 126 V HA 0.394 4.512 4.120 -0.002 0.000 0.282 126 V C 0.508 176.588 176.094 -0.022 0.000 1.048 126 V CA -0.539 61.731 62.300 -0.050 0.000 0.997 126 V CB 1.460 33.237 31.823 -0.076 0.000 0.987 126 V HN 0.259 nan 8.190 nan 0.000 0.477 127 V N 6.654 126.555 119.914 -0.021 0.000 2.851 127 V HA 0.580 4.699 4.120 -0.002 0.000 0.307 127 V C -0.690 175.401 176.094 -0.005 0.000 1.129 127 V CA -0.423 61.876 62.300 -0.003 0.000 0.932 127 V CB 2.043 33.869 31.823 0.005 0.000 1.024 127 V HN 0.754 nan 8.190 nan 0.000 0.426 128 I N 5.643 126.217 120.570 0.006 0.000 2.664 128 I HA 0.847 5.016 4.170 -0.002 0.000 0.308 128 I C 0.379 176.440 176.117 -0.093 0.000 0.984 128 I CA 0.095 61.400 61.300 0.009 0.000 1.213 128 I CB 2.004 40.040 38.000 0.059 0.000 1.379 128 I HN 0.968 nan 8.210 nan 0.000 0.501 129 S N 3.844 119.461 115.700 -0.138 0.000 2.683 129 S HA 0.711 5.180 4.470 -0.002 0.000 0.269 129 S C -1.431 173.026 174.600 -0.238 0.000 1.165 129 S CA -0.938 57.141 58.200 -0.202 0.000 0.840 129 S CB 1.505 64.644 63.200 -0.103 0.000 1.169 129 S HN 0.366 nan 8.310 nan 0.000 0.490 130 L N 0.783 121.878 121.223 -0.212 0.000 2.371 130 L HA 0.950 5.289 4.340 -0.002 0.000 0.262 130 L C -0.155 176.637 176.870 -0.130 0.000 1.006 130 L CA 0.132 54.855 54.840 -0.196 0.000 0.818 130 L CB 2.154 44.077 42.059 -0.228 0.000 1.354 130 L HN 1.041 nan 8.230 nan 0.000 0.415 140 N N 0.082 118.820 118.700 0.064 0.000 2.591 140 N HA 0.443 5.181 4.740 -0.002 0.000 0.263 140 N C -1.556 173.909 175.510 -0.074 0.000 1.308 140 N CA -0.605 52.418 53.050 -0.046 0.000 0.837 140 N CB 2.395 40.840 38.487 -0.070 0.000 1.548 140 N HN 0.074 nan 8.380 nan 0.000 0.493 141 T N 0.917 115.399 114.554 -0.119 0.000 2.928 141 T HA 0.377 4.725 4.350 -0.002 0.000 0.296 141 T C -1.002 173.573 174.700 -0.209 0.000 1.000 141 T CA -0.460 61.547 62.100 -0.154 0.000 0.989 141 T CB 0.861 69.672 68.868 -0.095 0.000 1.005 141 T HN 0.356 nan 8.240 nan 0.000 0.442 142 L N 3.821 124.842 121.223 -0.336 0.000 2.369 142 L HA 0.371 4.710 4.340 -0.002 0.000 0.279 142 L C 0.008 176.799 176.870 -0.132 0.000 1.108 142 L CA 0.118 54.730 54.840 -0.380 0.000 0.852 142 L CB 0.407 42.005 42.059 -0.768 0.000 1.169 142 L HN 0.444 nan 8.230 nan 0.000 0.452 143 V N 2.677 122.610 119.914 0.033 0.000 2.612 143 V HA 0.334 4.453 4.120 -0.002 0.000 0.301 143 V C -0.002 176.273 176.094 0.301 0.000 1.046 143 V CA -0.676 61.730 62.300 0.176 0.000 0.946 143 V CB 1.804 33.660 31.823 0.054 0.000 1.003 143 V HN 0.884 nan 8.190 nan 0.000 0.459 144 c N 4.166 122.929 118.600 0.272 0.000 3.188 144 c HA 0.454 5.023 4.570 -0.002 0.000 0.230 144 c C 0.701 174.773 174.090 -0.029 0.000 1.239 144 c CA -0.651 55.700 56.329 0.037 0.000 1.494 144 c CB -0.676 41.603 42.510 -0.385 0.000 1.798 144 c HN 0.930 nan 8.230 nan 0.000 0.458 145 S N 3.003 118.706 115.700 0.006 0.000 2.509 145 S HA 0.363 4.832 4.470 -0.002 0.000 0.287 145 S C -0.089 174.505 174.600 -0.011 0.000 1.248 145 S CA 0.105 58.311 58.200 0.011 0.000 1.089 145 S CB 0.068 63.283 63.200 0.027 0.000 0.900 145 S HN 0.681 nan 8.310 nan 0.000 0.496 146 V N 6.440 126.348 119.914 -0.010 0.000 2.384 146 V HA 0.596 4.714 4.120 -0.002 0.000 0.287 146 V C 0.469 176.638 176.094 0.124 0.000 1.020 146 V CA -0.589 61.674 62.300 -0.063 0.000 0.850 146 V CB 1.351 33.016 31.823 -0.262 0.000 0.987 146 V HN 1.013 nan 8.190 nan 0.000 0.436 147 T N -0.035 114.610 114.554 0.152 0.000 2.901 147 T HA 0.575 4.923 4.350 -0.002 0.000 0.293 147 T C -0.796 174.133 174.700 0.381 0.000 1.084 147 T CA -0.677 61.615 62.100 0.321 0.000 1.008 147 T CB 1.832 70.805 68.868 0.174 0.000 1.170 147 T HN 0.572 nan 8.240 nan 0.000 0.509 148 D N 0.809 121.426 120.400 0.362 0.000 2.812 148 D HA -0.116 4.523 4.640 -0.002 0.000 0.237 148 D C -0.576 175.925 176.300 0.334 0.000 1.162 148 D CA 1.085 55.226 54.000 0.235 0.000 0.740 148 D CB -1.699 39.181 40.800 0.133 0.000 1.000 148 D HN 0.622 nan 8.370 nan 0.000 0.416 149 F N -2.140 117.855 119.950 0.075 0.000 2.563 149 F HA 0.561 5.087 4.527 -0.002 0.000 0.316 149 F C 0.124 175.998 175.800 0.123 0.000 1.076 149 F CA -1.688 56.371 58.000 0.097 0.000 0.921 149 F CB 1.028 40.083 39.000 0.092 0.000 1.209 149 F HN -0.066 nan 8.300 nan 0.000 0.462 150 Y N 2.270 122.617 120.300 0.078 0.000 2.658 150 Y HA 0.433 4.982 4.550 -0.002 0.000 0.276 150 Y C -2.542 173.435 175.900 0.128 0.000 1.167 150 Y CA -1.742 56.336 58.100 -0.035 0.000 1.230 150 Y CB 0.346 38.803 38.460 -0.004 0.000 1.144 150 Y HN 0.362 nan 8.280 nan 0.000 0.529 151 P HA 0.310 nan 4.420 nan 0.000 0.307 151 P C -0.011 177.309 177.300 0.032 0.000 1.412 151 P CA -0.051 63.013 63.100 -0.061 0.000 0.985 151 P CB 2.258 33.934 31.700 -0.041 0.000 1.098 152 A N 5.056 127.816 122.820 -0.099 0.000 1.849 152 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 152 A C 1.046 178.563 177.584 -0.111 0.000 1.202 152 A CA 1.436 53.353 52.037 -0.200 0.000 0.629 152 A CB -1.018 17.865 19.000 -0.195 0.000 0.834 152 A HN 0.495 nan 8.150 nan 0.000 0.447 153 K N -0.630 119.728 120.400 -0.070 0.000 2.397 153 K HA 0.462 4.781 4.320 -0.002 0.000 0.265 153 K C -0.252 176.346 176.600 -0.003 0.000 0.982 153 K CA 0.300 56.561 56.287 -0.043 0.000 0.931 153 K CB 0.402 32.874 32.500 -0.046 0.000 0.943 153 K HN 0.652 nan 8.250 nan 0.000 0.501 154 I N -0.144 120.409 120.570 -0.028 0.000 2.591 154 I HA 0.048 4.217 4.170 -0.002 0.000 0.297 154 I C -1.865 174.200 176.117 -0.086 0.000 1.821 154 I CA -0.676 60.584 61.300 -0.068 0.000 0.984 154 I CB 1.339 39.296 38.000 -0.072 0.000 1.548 154 I HN 0.317 nan 8.210 nan 0.000 0.542 155 K N 5.436 125.765 120.400 -0.118 0.000 2.413 155 K HA 0.695 5.014 4.320 -0.002 0.000 0.257 155 K C -1.436 175.065 176.600 -0.164 0.000 0.946 155 K CA -0.447 55.767 56.287 -0.122 0.000 0.823 155 K CB 2.200 34.630 32.500 -0.116 0.000 1.109 155 K HN 0.278 nan 8.250 nan 0.000 0.427 156 V N 4.664 124.487 119.914 -0.152 0.000 2.350 156 V HA 0.479 4.597 4.120 -0.002 0.000 0.285 156 V C -0.371 175.621 176.094 -0.171 0.000 1.014 156 V CA -0.823 61.363 62.300 -0.189 0.000 0.831 156 V CB 1.094 32.786 31.823 -0.219 0.000 1.000 156 V HN 0.559 nan 8.190 nan 0.000 0.433 157 R N 3.312 123.745 120.500 -0.111 0.000 2.494 157 R HA 0.411 4.750 4.340 -0.002 0.000 0.305 157 R C -1.368 174.929 176.300 -0.005 0.000 0.959 157 R CA -0.560 55.504 56.100 -0.060 0.000 0.864 157 R CB 2.201 32.490 30.300 -0.019 0.000 1.159 157 R HN 0.599 nan 8.270 nan 0.000 0.446 158 W N 2.950 124.231 121.300 -0.031 0.000 2.316 158 W HA 0.312 4.971 4.660 -0.002 0.000 0.311 158 W C -0.350 176.107 176.519 -0.105 0.000 1.217 158 W CA -0.166 57.206 57.345 0.045 0.000 1.199 158 W CB 0.703 30.177 29.460 0.023 0.000 1.202 158 W HN 0.389 nan 8.180 nan 0.000 0.528 159 F N 2.753 122.988 119.950 0.475 0.000 2.577 159 F HA 0.500 5.026 4.527 -0.002 0.000 0.318 159 F C 0.792 176.778 175.800 0.311 0.000 1.065 159 F CA -1.125 57.054 58.000 0.298 0.000 0.929 159 F CB 1.587 40.697 39.000 0.183 0.000 1.237 159 F HN 0.223 nan 8.300 nan 0.000 0.468 160 R N 0.470 121.194 120.500 0.373 0.000 1.961 160 R HA 0.325 4.663 4.340 -0.002 0.000 0.114 160 R C -0.110 176.220 176.300 0.050 0.000 1.571 160 R CA -0.259 55.937 56.100 0.160 0.000 1.654 160 R CB -0.026 30.326 30.300 0.087 0.000 1.262 160 R HN 0.512 nan 8.270 nan 0.000 0.547 161 N N 1.017 119.695 118.700 -0.037 0.000 3.254 161 N HA 0.104 4.843 4.740 -0.002 0.000 0.308 161 N C 0.305 175.827 175.510 0.020 0.000 1.281 161 N CA 0.857 53.879 53.050 -0.046 0.000 1.212 161 N CB 0.211 38.648 38.487 -0.084 0.000 1.478 161 N HN 0.759 nan 8.380 nan 0.000 0.548 162 G N 0.438 109.285 108.800 0.078 0.000 2.195 162 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.246 162 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.246 162 G C 0.021 175.045 174.900 0.206 0.000 0.984 162 G CA -0.226 44.929 45.100 0.092 0.000 0.633 162 G HN 0.489 nan 8.290 nan 0.000 0.525 163 Q N 0.187 120.112 119.800 0.210 0.000 2.245 163 Q HA 0.529 4.867 4.340 -0.002 0.000 0.256 163 Q C -0.312 175.827 176.000 0.232 0.000 0.942 163 Q CA -0.575 55.346 55.803 0.198 0.000 0.896 163 Q CB 1.832 30.632 28.738 0.103 0.000 1.272 163 Q HN 0.398 nan 8.270 nan 0.000 0.442 164 E N 2.337 122.597 120.200 0.099 0.000 1.996 164 E HA 0.037 4.386 4.350 -0.002 0.000 0.280 164 E C -0.841 175.687 176.600 -0.119 0.000 1.092 164 E CA -0.258 55.995 56.400 -0.244 0.000 0.862 164 E CB 0.552 30.018 29.700 -0.389 0.000 1.066 164 E HN 0.351 nan 8.360 nan 0.000 0.396 165 E N 2.398 122.565 120.200 -0.055 0.000 2.383 165 E HA 0.100 4.449 4.350 -0.002 0.000 0.264 165 E C -0.676 175.917 176.600 -0.011 0.000 1.050 165 E CA 0.219 56.624 56.400 0.009 0.000 0.896 165 E CB 0.903 30.647 29.700 0.073 0.000 0.982 165 E HN 0.470 nan 8.360 nan 0.000 0.424 166 T N 1.176 115.728 114.554 -0.003 0.000 4.487 166 T HA 0.304 4.653 4.350 -0.002 0.000 0.232 166 T C 0.075 174.776 174.700 0.002 0.000 0.941 166 T CA 0.022 62.123 62.100 0.002 0.000 1.315 166 T CB -1.136 67.721 68.868 -0.019 0.000 0.851 166 T HN 0.292 nan 8.240 nan 0.000 0.559 167 V N -2.701 117.211 119.914 -0.003 0.000 3.177 167 V HA 0.621 4.740 4.120 -0.002 0.000 0.220 167 V C 1.886 177.971 176.094 -0.016 0.000 1.395 167 V CA 0.863 63.158 62.300 -0.008 0.000 1.317 167 V CB -0.295 31.522 31.823 -0.010 0.000 1.148 167 V HN 0.470 nan 8.190 nan 0.000 0.499 168 G N 1.865 110.643 108.800 -0.037 0.000 3.284 168 G HA2 0.348 4.307 3.960 -0.002 0.000 0.236 168 G HA3 0.348 4.307 3.960 -0.002 0.000 0.236 168 G C 0.483 175.352 174.900 -0.052 0.000 1.158 168 G CA 0.665 45.733 45.100 -0.054 0.000 0.774 168 G HN 0.798 nan 8.290 nan 0.000 0.545 169 V N 0.198 120.109 119.914 -0.004 0.000 2.446 169 V HA 0.558 4.676 4.120 -0.002 0.000 0.276 169 V C 0.017 176.155 176.094 0.073 0.000 1.030 169 V CA -0.924 61.422 62.300 0.076 0.000 1.033 169 V CB 0.349 32.267 31.823 0.159 0.000 0.993 169 V HN 0.073 nan 8.190 nan 0.000 0.477 170 S N 3.371 119.124 115.700 0.088 0.000 2.739 170 S HA 0.855 5.324 4.470 -0.002 0.000 0.306 170 S C -0.104 174.545 174.600 0.082 0.000 1.115 170 S CA -0.717 57.521 58.200 0.063 0.000 0.985 170 S CB 1.922 65.145 63.200 0.039 0.000 1.133 170 S HN 0.888 nan 8.310 nan 0.000 0.541 171 S N 0.190 115.921 115.700 0.051 0.000 2.579 171 S HA 0.606 5.074 4.470 -0.002 0.000 0.272 171 S C -0.232 174.386 174.600 0.030 0.000 1.141 171 S CA -0.711 57.515 58.200 0.043 0.000 0.843 171 S CB 1.801 65.016 63.200 0.025 0.000 1.122 171 S HN 0.856 nan 8.310 nan 0.000 0.468 172 T N -0.872 113.699 114.554 0.028 0.000 3.252 172 T HA 0.379 4.728 4.350 -0.002 0.000 0.286 172 T C -0.163 174.543 174.700 0.010 0.000 1.013 172 T CA -0.186 61.926 62.100 0.021 0.000 0.914 172 T CB -0.544 68.342 68.868 0.029 0.000 1.131 172 T HN 0.891 nan 8.240 nan 0.000 0.529 173 Q N 1.284 121.083 119.800 -0.002 0.000 3.021 173 Q HA -0.140 4.198 4.340 -0.002 0.000 0.089 173 Q C -1.243 174.740 176.000 -0.029 0.000 1.598 173 Q CA -0.413 55.375 55.803 -0.024 0.000 0.366 173 Q CB -1.196 27.529 28.738 -0.023 0.000 0.605 173 Q HN 0.335 nan 8.270 nan 0.000 0.321 174 L N 4.452 125.631 121.223 -0.074 0.000 2.578 174 L HA 0.170 4.509 4.340 -0.002 0.000 0.279 174 L C 0.838 177.656 176.870 -0.086 0.000 1.227 174 L CA 0.928 55.700 54.840 -0.115 0.000 0.900 174 L CB -0.385 41.465 42.059 -0.347 0.000 1.144 174 L HN 0.617 nan 8.230 nan 0.000 0.496 175 I N 4.286 124.859 120.570 0.005 0.000 2.359 175 I HA 0.304 4.473 4.170 -0.002 0.000 0.294 175 I C 0.696 176.903 176.117 0.150 0.000 0.987 175 I CA -0.463 60.865 61.300 0.046 0.000 1.225 175 I CB 1.485 39.515 38.000 0.050 0.000 1.366 175 I HN 0.517 nan 8.210 nan 0.000 0.466 176 R N 5.078 125.668 120.500 0.151 0.000 2.234 176 R HA 0.228 4.567 4.340 -0.002 0.000 0.324 176 R C 0.536 176.875 176.300 0.065 0.000 1.054 176 R CA 0.039 56.276 56.100 0.228 0.000 0.912 176 R CB 0.567 30.966 30.300 0.164 0.000 1.030 176 R HN 0.699 nan 8.270 nan 0.000 0.455 177 N N 1.609 120.308 118.700 -0.002 0.000 2.173 177 N HA -0.034 4.705 4.740 -0.002 0.000 0.184 177 N C 0.926 176.417 175.510 -0.032 0.000 1.025 177 N CA 1.007 54.045 53.050 -0.021 0.000 0.852 177 N CB 0.195 38.655 38.487 -0.045 0.000 0.998 177 N HN 0.847 nan 8.380 nan 0.000 0.427 178 G N 0.599 109.353 108.800 -0.076 0.000 2.480 178 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.193 178 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.193 178 G C -0.465 174.430 174.900 -0.008 0.000 1.004 178 G CA 0.220 45.286 45.100 -0.058 0.000 0.696 178 G HN 0.442 nan 8.290 nan 0.000 0.478 179 D N -0.724 119.684 120.400 0.013 0.000 2.722 179 D HA 0.367 5.006 4.640 -0.002 0.000 0.239 179 D C 0.516 176.920 176.300 0.173 0.000 1.249 179 D CA -1.294 52.779 54.000 0.121 0.000 0.830 179 D CB -0.803 40.022 40.800 0.040 0.000 1.025 179 D HN 0.517 nan 8.370 nan 0.000 0.486 180 W N 0.339 121.475 121.300 -0.273 0.000 4.706 180 W HA -0.221 4.437 4.660 -0.003 0.000 0.366 180 W C -0.310 175.977 176.519 -0.387 0.000 1.382 180 W CA 0.721 57.820 57.345 -0.410 0.000 0.832 180 W CB -2.788 26.301 29.460 -0.619 0.000 2.504 180 W HN 0.239 nan 8.180 nan 0.000 1.403 181 T N -2.891 111.449 114.554 -0.357 0.000 2.909 181 T HA 0.803 5.152 4.350 -0.002 0.000 0.299 181 T C -0.519 173.754 174.700 -0.711 0.000 1.073 181 T CA -0.992 60.851 62.100 -0.428 0.000 0.999 181 T CB 2.261 71.046 68.868 -0.139 0.000 1.098 181 T HN -0.121 nan 8.240 nan 0.000 0.477 182 F N 0.653 120.303 119.950 -0.500 0.000 2.509 182 F HA 0.769 5.294 4.527 -0.002 0.000 0.334 182 F C 0.434 176.013 175.800 -0.369 0.000 1.060 182 F CA -1.142 56.422 58.000 -0.728 0.000 0.997 182 F CB 1.800 39.964 39.000 -1.394 0.000 1.271 182 F HN 0.703 nan 8.300 nan 0.000 0.488 183 Q N 1.273 121.161 119.800 0.147 0.000 2.295 183 Q HA 0.653 4.991 4.340 -0.002 0.000 0.268 183 Q C -2.273 173.881 176.000 0.257 0.000 1.010 183 Q CA -0.494 55.483 55.803 0.289 0.000 0.856 183 Q CB 2.823 31.653 28.738 0.154 0.000 1.349 183 Q HN 0.681 nan 8.270 nan 0.000 0.412 184 V N 3.953 124.037 119.914 0.284 0.000 3.147 184 V HA 0.694 4.812 4.120 -0.002 0.000 0.306 184 V C -2.181 173.973 176.094 0.100 0.000 1.209 184 V CA -0.606 61.794 62.300 0.167 0.000 1.023 184 V CB 2.428 34.364 31.823 0.189 0.000 1.059 184 V HN 0.773 nan 8.190 nan 0.000 0.435 185 L N 4.300 125.562 121.223 0.067 0.000 2.409 185 L HA 0.663 5.002 4.340 -0.002 0.000 0.272 185 L C -0.603 176.306 176.870 0.065 0.000 0.980 185 L CA -0.326 54.548 54.840 0.057 0.000 0.826 185 L CB 2.138 44.231 42.059 0.057 0.000 1.268 185 L HN 0.453 nan 8.230 nan 0.000 0.407 186 V N 4.190 124.153 119.914 0.082 0.000 2.275 186 V HA 0.397 4.516 4.120 -0.002 0.000 0.272 186 V C 0.399 176.712 176.094 0.366 0.000 1.028 186 V CA -0.506 61.885 62.300 0.151 0.000 0.810 186 V CB 0.902 32.747 31.823 0.036 0.000 1.043 186 V HN 0.695 nan 8.190 nan 0.000 0.453 187 M N 4.407 124.154 119.600 0.246 0.000 2.103 187 M HA 0.530 5.009 4.480 -0.002 0.000 0.291 187 M C -0.543 175.809 176.300 0.087 0.000 1.216 187 M CA 0.129 55.538 55.300 0.183 0.000 1.132 187 M CB 0.517 33.147 32.600 0.049 0.000 1.396 187 M HN 0.466 nan 8.290 nan 0.000 0.479 188 L N 0.054 121.149 121.223 -0.214 0.000 2.565 188 L HA 0.331 4.670 4.340 -0.002 0.000 0.261 188 L C 0.245 176.907 176.870 -0.347 0.000 0.932 188 L CA -0.045 54.514 54.840 -0.469 0.000 0.878 188 L CB 1.692 43.034 42.059 -1.195 0.000 1.333 188 L HN 0.679 nan 8.230 nan 0.000 0.409 189 E N 3.327 123.385 120.200 -0.236 0.000 2.016 189 E HA 0.053 4.402 4.350 -0.002 0.000 0.190 189 E C 0.316 176.808 176.600 -0.180 0.000 0.985 189 E CA 0.796 57.099 56.400 -0.162 0.000 0.802 189 E CB -0.078 29.565 29.700 -0.096 0.000 0.762 189 E HN 0.610 nan 8.360 nan 0.000 0.448 190 M N 2.543 122.038 119.600 -0.176 0.000 2.198 190 M HA -0.127 4.351 4.480 -0.002 0.000 0.561 190 M C -0.038 176.186 176.300 -0.128 0.000 1.329 190 M CA 0.806 56.031 55.300 -0.125 0.000 0.671 190 M CB -1.698 30.820 32.600 -0.137 0.000 1.882 190 M HN 0.006 nan 8.290 nan 0.000 0.559 191 T N 4.204 118.740 114.554 -0.031 0.000 2.738 191 T HA 0.470 4.819 4.350 -0.002 0.000 0.293 191 T C -2.026 172.724 174.700 0.084 0.000 0.913 191 T CA -1.499 60.602 62.100 0.003 0.000 1.103 191 T CB 0.341 69.224 68.868 0.025 0.000 0.880 191 T HN 0.478 nan 8.240 nan 0.000 0.526 192 P HA 0.190 nan 4.420 nan 0.000 0.271 192 P C -0.592 176.857 177.300 0.248 0.000 1.226 192 P CA -0.400 62.907 63.100 0.345 0.000 0.765 192 P CB 0.654 32.635 31.700 0.468 0.000 0.835 193 R N 2.997 123.621 120.500 0.206 0.000 2.288 193 R HA 0.287 4.626 4.340 -0.002 0.000 0.326 193 R C 0.620 176.942 176.300 0.037 0.000 0.959 193 R CA -0.977 55.181 56.100 0.097 0.000 0.834 193 R CB 1.449 31.787 30.300 0.063 0.000 1.157 193 R HN 0.517 nan 8.270 nan 0.000 0.470 194 R N 1.350 121.859 120.500 0.016 0.000 2.543 194 R HA -0.230 4.109 4.340 -0.002 0.000 0.280 194 R C 0.559 176.816 176.300 -0.072 0.000 0.885 194 R CA 2.101 58.173 56.100 -0.047 0.000 1.130 194 R CB 0.003 30.287 30.300 -0.027 0.000 0.871 194 R HN 1.023 nan 8.270 nan 0.000 0.424 195 G N 3.066 111.791 108.800 -0.125 0.000 2.481 195 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.200 195 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.200 195 G C -0.313 174.494 174.900 -0.154 0.000 1.012 195 G CA 0.017 45.047 45.100 -0.117 0.000 0.676 195 G HN 0.629 nan 8.290 nan 0.000 0.488 196 E N 0.209 120.294 120.200 -0.192 0.000 2.314 196 E HA 0.540 4.888 4.350 -0.002 0.000 0.262 196 E C -0.043 176.350 176.600 -0.346 0.000 1.093 196 E CA -0.215 56.016 56.400 -0.281 0.000 0.908 196 E CB 2.284 31.755 29.700 -0.382 0.000 1.091 196 E HN 0.805 nan 8.360 nan 0.000 0.425 197 V N -0.372 119.336 119.914 -0.343 0.000 2.398 197 V HA 0.359 4.478 4.120 -0.002 0.000 0.282 197 V C -1.199 174.823 176.094 -0.120 0.000 1.014 197 V CA -0.981 61.195 62.300 -0.207 0.000 0.838 197 V CB -0.482 31.274 31.823 -0.111 0.000 1.018 197 V HN 0.519 nan 8.190 nan 0.000 0.432 198 Y N 2.591 123.017 120.300 0.210 0.000 2.309 198 Y HA 0.686 5.235 4.550 -0.002 0.000 0.327 198 Y C 1.156 177.293 175.900 0.395 0.000 1.172 198 Y CA -0.061 58.245 58.100 0.344 0.000 1.280 198 Y CB 1.839 40.553 38.460 0.424 0.000 1.234 198 Y HN 0.785 nan 8.280 nan 0.000 0.512 199 T N -0.044 114.862 114.554 0.587 0.000 2.928 199 T HA 0.282 4.631 4.350 -0.002 0.000 0.296 199 T C -1.170 173.763 174.700 0.388 0.000 1.000 199 T CA -0.777 61.563 62.100 0.399 0.000 0.989 199 T CB 0.784 69.764 68.868 0.186 0.000 1.005 199 T HN 0.742 nan 8.240 nan 0.000 0.442 200 c N 3.825 122.512 118.600 0.145 0.000 2.394 200 c HA 0.453 5.022 4.570 -0.002 0.000 0.362 200 c C 0.357 174.454 174.090 0.011 0.000 1.268 200 c CA -0.273 55.956 56.329 -0.167 0.000 1.828 200 c CB -1.378 40.886 42.510 -0.410 0.000 2.442 200 c HN 1.067 nan 8.230 nan 0.000 0.549 201 H N 3.941 122.991 119.070 -0.034 0.000 2.459 201 H HA 0.657 5.212 4.556 -0.002 0.000 0.332 201 H C -0.979 174.316 175.328 -0.055 0.000 1.094 201 H CA -0.566 55.501 56.048 0.030 0.000 1.224 201 H CB 1.177 31.110 29.762 0.286 0.000 1.449 201 H HN 0.538 nan 8.280 nan 0.000 0.484 202 V N 4.334 124.328 119.914 0.133 0.000 2.656 202 V HA 0.181 4.300 4.120 -0.002 0.000 0.307 202 V C -0.327 175.695 176.094 -0.120 0.000 1.051 202 V CA -0.839 61.410 62.300 -0.086 0.000 0.893 202 V CB 1.864 33.622 31.823 -0.107 0.000 0.999 202 V HN 0.766 nan 8.190 nan 0.000 0.426 203 E N 1.014 121.113 120.200 -0.169 0.000 2.212 203 E HA 0.396 4.745 4.350 -0.002 0.000 0.270 203 E C -0.043 176.528 176.600 -0.048 0.000 0.956 203 E CA -0.883 55.454 56.400 -0.106 0.000 0.825 203 E CB 0.732 30.358 29.700 -0.123 0.000 1.167 203 E HN 0.747 nan 8.360 nan 0.000 0.400 204 H N 4.444 123.483 119.070 -0.051 0.000 3.989 204 H HA -0.119 4.435 4.556 -0.002 0.000 0.221 204 H C -1.823 173.507 175.328 0.003 0.000 0.545 204 H CA 0.135 56.172 56.048 -0.018 0.000 1.260 204 H CB 0.110 29.868 29.762 -0.006 0.000 1.413 204 H HN 0.259 nan 8.280 nan 0.000 0.838 205 P HA 0.169 nan 4.420 nan 0.000 0.278 205 P C 0.311 177.550 177.300 -0.102 0.000 1.502 205 P CA 0.607 63.570 63.100 -0.229 0.000 1.114 205 P CB 0.943 32.567 31.700 -0.125 0.000 1.541 206 S N -0.699 115.005 115.700 0.007 0.000 2.453 206 S HA 0.084 4.553 4.470 -0.002 0.000 0.185 206 S C -0.112 174.711 174.600 0.371 0.000 0.794 206 S CA -0.094 58.240 58.200 0.225 0.000 1.376 206 S CB -0.940 62.341 63.200 0.136 0.000 0.954 206 S HN 0.102 nan 8.310 nan 0.000 0.339 207 L N -0.322 121.122 121.223 0.368 0.000 2.194 207 L HA 0.778 5.117 4.340 -0.002 0.000 0.248 207 L C -0.774 176.127 176.870 0.051 0.000 1.071 207 L CA -1.110 53.816 54.840 0.143 0.000 0.901 207 L CB 1.357 43.462 42.059 0.078 0.000 1.497 207 L HN -0.066 nan 8.230 nan 0.000 0.442 208 K N 0.222 120.600 120.400 -0.038 0.000 3.135 208 K HA 0.414 4.732 4.320 -0.002 0.000 0.210 208 K C -0.739 175.860 176.600 -0.002 0.000 1.176 208 K CA -0.062 56.196 56.287 -0.049 0.000 1.064 208 K CB 0.858 33.294 32.500 -0.106 0.000 1.009 208 K HN 0.591 nan 8.250 nan 0.000 0.472 209 S N 1.684 117.400 115.700 0.027 0.000 2.486 209 S HA 0.190 4.659 4.470 -0.002 0.000 0.144 209 S C -2.651 171.981 174.600 0.053 0.000 1.542 209 S CA -0.968 57.250 58.200 0.030 0.000 1.262 209 S CB 0.760 63.970 63.200 0.017 0.000 1.462 209 S HN 0.207 nan 8.310 nan 0.000 0.381 210 P HA -0.138 nan 4.420 nan 0.000 0.238 210 P C 0.153 177.527 177.300 0.124 0.000 1.066 210 P CA 0.518 63.710 63.100 0.154 0.000 0.836 210 P CB -0.121 31.792 31.700 0.355 0.000 0.743 211 I N 2.711 123.331 120.570 0.084 0.000 2.813 211 I HA 0.050 4.219 4.170 -0.002 0.000 0.287 211 I C -0.206 175.943 176.117 0.052 0.000 1.196 211 I CA 0.787 62.113 61.300 0.044 0.000 1.421 211 I CB 0.647 38.655 38.000 0.014 0.000 1.365 211 I HN 0.172 nan 8.210 nan 0.000 0.591 212 T N 6.871 121.424 114.554 -0.002 0.000 3.078 212 T HA 0.310 4.659 4.350 -0.002 0.000 0.328 212 T C -0.665 174.029 174.700 -0.010 0.000 0.987 212 T CA -0.337 61.742 62.100 -0.035 0.000 1.049 212 T CB 1.089 69.880 68.868 -0.128 0.000 1.011 212 T HN 0.337 nan 8.240 nan 0.000 0.463 213 V N 3.726 123.647 119.914 0.012 0.000 2.432 213 V HA 0.444 4.563 4.120 -0.002 0.000 0.275 213 V C 0.440 176.598 176.094 0.107 0.000 1.043 213 V CA -0.504 61.825 62.300 0.048 0.000 0.925 213 V CB 1.397 33.241 31.823 0.035 0.000 0.985 213 V HN 0.784 nan 8.190 nan 0.000 0.466 214 E N 3.264 123.546 120.200 0.136 0.000 2.249 214 E HA 0.515 4.864 4.350 -0.002 0.000 0.263 214 E C -1.820 174.978 176.600 0.330 0.000 0.950 214 E CA -0.832 55.688 56.400 0.200 0.000 0.827 214 E CB 1.959 31.722 29.700 0.105 0.000 1.220 214 E HN 0.624 nan 8.360 nan 0.000 0.411 215 W N 4.517 125.903 121.300 0.143 0.000 2.740 215 W HA 0.328 4.987 4.660 -0.002 0.000 0.316 215 W C -1.103 175.500 176.519 0.140 0.000 1.020 215 W CA -0.661 56.772 57.345 0.148 0.000 1.278 215 W CB 0.609 30.189 29.460 0.201 0.000 1.224 215 W HN 0.370 nan 8.180 nan 0.000 0.393 216 K N 4.111 124.231 120.400 -0.465 0.000 2.488 216 K HA 0.769 5.088 4.320 -0.002 0.000 0.255 216 K C 0.618 176.635 176.600 -0.972 0.000 1.036 216 K CA 0.534 56.505 56.287 -0.526 0.000 0.990 216 K CB 1.051 33.391 32.500 -0.266 0.000 1.304 216 K HN 0.920 nan 8.250 nan 0.000 0.505 217 A N 0.000 122.467 122.820 -0.589 0.000 2.254 217 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 217 A CA 0.000 51.736 52.037 -0.501 0.000 0.836 217 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486