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 3azu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSQPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 Q N -1.171 118.588 119.800 -0.068 0.000 0.538 2 Q HA -0.121 4.225 4.340 0.011 0.000 0.243 2 Q C -0.604 175.329 176.000 -0.112 0.000 1.090 2 Q CA 0.735 56.487 55.803 -0.086 0.000 0.462 2 Q CB -1.019 27.648 28.738 -0.117 0.000 5.196 2 Q HN 1.696 nan 8.270 nan 0.000 0.300 3 c N 2.730 121.237 118.600 -0.154 0.000 3.025 3 c HA 0.600 5.176 4.570 0.011 0.000 0.547 3 c C -0.116 173.524 174.090 -0.750 0.000 1.058 3 c CA 0.470 56.666 56.329 -0.222 0.000 1.164 3 c CB -2.553 39.891 42.510 -0.110 0.000 1.405 3 c HN 0.485 nan 8.230 nan 0.000 0.610 4 S N -0.192 115.036 115.700 -0.787 0.000 2.547 4 S HA 0.760 5.237 4.470 0.011 0.000 0.270 4 S C -1.212 173.050 174.600 -0.564 0.000 1.150 4 S CA -0.702 56.979 58.200 -0.865 0.000 0.850 4 S CB 1.592 64.508 63.200 -0.473 0.000 1.118 4 S HN 0.350 nan 8.310 nan 0.000 0.461 5 V N 0.583 120.204 119.914 -0.488 0.000 2.971 5 V HA 0.709 4.836 4.120 0.011 0.000 0.309 5 V C -2.156 173.781 176.094 -0.261 0.000 1.130 5 V CA -0.605 61.559 62.300 -0.227 0.000 0.964 5 V CB 2.349 34.142 31.823 -0.050 0.000 1.029 5 V HN 1.075 nan 8.190 nan 0.000 0.427 6 D N 4.959 125.247 120.400 -0.187 0.000 2.492 6 D HA 0.614 5.260 4.640 0.011 0.000 0.248 6 D C -0.721 175.495 176.300 -0.140 0.000 1.101 6 D CA 0.086 53.986 54.000 -0.168 0.000 0.840 6 D CB 2.188 42.916 40.800 -0.120 0.000 1.209 6 D HN 0.652 nan 8.370 nan 0.000 0.524 7 I N 1.095 121.569 120.570 -0.159 0.000 2.730 7 I HA 0.373 4.550 4.170 0.011 0.000 0.298 7 I C -1.364 174.742 176.117 -0.017 0.000 1.089 7 I CA -0.498 60.730 61.300 -0.119 0.000 1.041 7 I CB 1.613 39.445 38.000 -0.280 0.000 1.235 7 I HN 0.242 nan 8.210 nan 0.000 0.423 8 Q N 4.025 123.868 119.800 0.071 0.000 2.348 8 Q HA 0.673 5.020 4.340 0.011 0.000 0.271 8 Q C -0.789 175.366 176.000 0.257 0.000 1.067 8 Q CA -1.024 54.856 55.803 0.129 0.000 0.839 8 Q CB 2.361 31.149 28.738 0.084 0.000 1.354 8 Q HN 0.817 nan 8.270 nan 0.000 0.447 9 G N 1.503 110.418 108.800 0.191 0.000 2.702 9 G HA2 0.305 4.272 3.960 0.011 0.000 0.295 9 G HA3 0.305 4.272 3.960 0.011 0.000 0.295 9 G C -0.808 174.068 174.900 -0.038 0.000 1.446 9 G CA -0.636 44.448 45.100 -0.027 0.000 0.983 9 G HN 0.713 nan 8.290 nan 0.000 0.520 10 N N 1.201 119.878 118.700 -0.039 0.000 2.434 10 N HA 0.136 4.883 4.740 0.011 0.000 0.266 10 N C -0.475 175.091 175.510 0.092 0.000 1.223 10 N CA -0.761 52.313 53.050 0.039 0.000 0.972 10 N CB 1.754 40.254 38.487 0.021 0.000 1.207 10 N HN 0.102 nan 8.380 nan 0.000 0.525 11 D N -0.227 120.219 120.400 0.076 0.000 2.403 11 D HA -0.098 4.549 4.640 0.011 0.000 0.227 11 D C 0.299 176.605 176.300 0.011 0.000 0.995 11 D CA 1.149 55.181 54.000 0.053 0.000 0.928 11 D CB -0.055 40.757 40.800 0.019 0.000 0.887 11 D HN 0.575 nan 8.370 nan 0.000 0.529 12 Q N -0.486 119.311 119.800 -0.005 0.000 2.237 12 Q HA 0.301 4.647 4.340 0.011 0.000 0.252 12 Q C 0.176 176.123 176.000 -0.088 0.000 0.877 12 Q CA -0.272 55.507 55.803 -0.040 0.000 1.011 12 Q CB 0.143 28.865 28.738 -0.027 0.000 1.118 12 Q HN 0.129 nan 8.270 nan 0.000 0.458 13 M N 0.630 120.162 119.600 -0.114 0.000 2.302 13 M HA -0.289 4.198 4.480 0.011 0.000 0.200 13 M C -1.013 175.126 176.300 -0.269 0.000 0.366 13 M CA 1.084 56.239 55.300 -0.242 0.000 0.440 13 M CB -1.453 30.929 32.600 -0.363 0.000 1.475 13 M HN 0.318 nan 8.290 nan 0.000 0.905 14 Q N -0.323 119.334 119.800 -0.238 0.000 2.304 14 Q HA 0.592 4.939 4.340 0.011 0.000 0.270 14 Q C -0.752 175.184 176.000 -0.107 0.000 1.035 14 Q CA -0.790 54.925 55.803 -0.147 0.000 0.781 14 Q CB 1.876 30.590 28.738 -0.040 0.000 1.261 14 Q HN 0.117 nan 8.270 nan 0.000 0.444 15 F N 2.384 122.336 119.950 0.004 0.000 2.410 15 F HA 0.059 4.595 4.527 0.015 0.000 0.334 15 F C 1.661 177.511 175.800 0.084 0.000 1.134 15 F CA -0.706 57.338 58.000 0.074 0.000 1.227 15 F CB 0.577 39.724 39.000 0.246 0.000 1.194 15 F HN 0.588 nan 8.300 nan 0.000 0.571 16 N N -0.323 118.556 118.700 0.298 0.000 2.461 16 N HA -0.055 4.692 4.740 0.011 0.000 0.188 16 N C -0.042 175.571 175.510 0.171 0.000 1.134 16 N CA 0.355 53.509 53.050 0.174 0.000 0.878 16 N CB 0.152 38.705 38.487 0.109 0.000 0.972 16 N HN 0.493 nan 8.380 nan 0.000 0.456 17 T N -0.565 114.135 114.554 0.243 0.000 2.956 17 T HA 0.310 4.667 4.350 0.011 0.000 0.312 17 T C -0.426 174.531 174.700 0.428 0.000 1.151 17 T CA -0.700 61.549 62.100 0.247 0.000 1.024 17 T CB 0.977 69.943 68.868 0.164 0.000 1.140 17 T HN -0.055 nan 8.240 nan 0.000 0.473 18 N N 1.683 120.573 118.700 0.317 0.000 2.325 18 N HA 0.365 5.112 4.740 0.011 0.000 0.182 18 N C 0.037 175.730 175.510 0.306 0.000 1.088 18 N CA 0.164 53.364 53.050 0.251 0.000 0.879 18 N CB 0.751 39.314 38.487 0.126 0.000 0.983 18 N HN 0.745 nan 8.380 nan 0.000 0.471 19 A N 0.365 123.413 122.820 0.380 0.000 2.520 19 A HA 0.737 5.063 4.320 0.011 0.000 0.298 19 A C -1.283 176.472 177.584 0.284 0.000 1.051 19 A CA -0.544 51.692 52.037 0.332 0.000 0.690 19 A CB 1.357 20.466 19.000 0.181 0.000 1.281 19 A HN 0.028 nan 8.150 nan 0.000 0.402 20 I N 1.490 122.217 120.570 0.263 0.000 2.569 20 I HA 0.419 4.596 4.170 0.011 0.000 0.290 20 I C -0.587 175.567 176.117 0.062 0.000 1.088 20 I CA -0.436 60.935 61.300 0.118 0.000 1.047 20 I CB 2.775 40.806 38.000 0.051 0.000 1.237 20 I HN 0.604 nan 8.210 nan 0.000 0.421 21 T N 5.181 119.743 114.554 0.014 0.000 2.779 21 T HA 0.488 4.845 4.350 0.011 0.000 0.280 21 T C -0.318 174.314 174.700 -0.115 0.000 0.987 21 T CA -0.527 61.565 62.100 -0.014 0.000 0.966 21 T CB 1.906 70.790 68.868 0.027 0.000 0.933 21 T HN 0.171 nan 8.240 nan 0.000 0.442 22 V N 3.356 123.156 119.914 -0.189 0.000 2.357 22 V HA 0.277 4.404 4.120 0.011 0.000 0.284 22 V C 0.047 176.080 176.094 -0.102 0.000 1.018 22 V CA -0.953 61.156 62.300 -0.319 0.000 0.841 22 V CB 1.474 32.992 31.823 -0.509 0.000 0.991 22 V HN 0.884 nan 8.190 nan 0.000 0.437 23 D N 3.774 124.160 120.400 -0.023 0.000 2.390 23 D HA 0.066 4.713 4.640 0.011 0.000 0.249 23 D C 1.130 177.429 176.300 -0.002 0.000 1.144 23 D CA -0.091 53.912 54.000 0.006 0.000 0.880 23 D CB 1.364 42.182 40.800 0.030 0.000 1.182 23 D HN 0.469 nan 8.370 nan 0.000 0.451 24 K N 1.606 122.006 120.400 0.001 0.000 2.211 24 K HA -0.118 4.209 4.320 0.011 0.000 0.204 24 K C 1.432 178.035 176.600 0.004 0.000 1.047 24 K CA 1.430 57.719 56.287 0.003 0.000 0.935 24 K CB -0.125 32.382 32.500 0.012 0.000 0.728 24 K HN 0.354 nan 8.250 nan 0.000 0.452 25 S N -0.404 115.300 115.700 0.007 0.000 2.515 25 S HA -0.018 4.458 4.470 0.011 0.000 0.231 25 S C 0.558 175.158 174.600 0.001 0.000 0.987 25 S CA 0.345 58.547 58.200 0.004 0.000 0.936 25 S CB -0.568 62.635 63.200 0.005 0.000 0.766 25 S HN 0.283 nan 8.310 nan 0.000 0.528 26 c N 2.704 121.307 118.600 0.005 0.000 2.585 26 c HA 0.321 4.897 4.570 0.011 0.000 0.406 26 c C 1.768 175.847 174.090 -0.018 0.000 1.312 26 c CA -0.649 55.680 56.329 -0.000 0.000 1.924 26 c CB 0.638 43.173 42.510 0.041 0.000 2.578 26 c HN 0.351 nan 8.230 nan 0.000 0.580 27 K N 0.930 121.313 120.400 -0.029 0.000 2.062 27 K HA -0.052 4.274 4.320 0.011 0.000 0.205 27 K C 0.969 177.538 176.600 -0.051 0.000 1.051 27 K CA 1.417 57.686 56.287 -0.031 0.000 0.941 27 K CB 0.039 32.521 32.500 -0.030 0.000 0.719 27 K HN 0.903 nan 8.250 nan 0.000 0.440 28 Q N -1.958 117.795 119.800 -0.079 0.000 2.553 28 Q HA 0.447 4.794 4.340 0.011 0.000 0.293 28 Q C -1.258 174.638 176.000 -0.172 0.000 1.038 28 Q CA -0.993 54.726 55.803 -0.141 0.000 0.777 28 Q CB 1.557 30.224 28.738 -0.117 0.000 1.487 28 Q HN -0.038 nan 8.270 nan 0.000 0.426 29 F N 0.191 119.813 119.950 -0.547 0.000 2.576 29 F HA 0.625 5.154 4.527 0.002 0.000 0.313 29 F C -1.284 174.231 175.800 -0.475 0.000 1.078 29 F CA -0.267 57.404 58.000 -0.549 0.000 0.921 29 F CB 2.719 41.265 39.000 -0.757 0.000 1.232 29 F HN 0.592 nan 8.300 nan 0.000 0.459 30 T N 4.376 118.430 114.554 -0.833 0.000 2.861 30 T HA 0.626 4.983 4.350 0.011 0.000 0.287 30 T C -1.273 173.055 174.700 -0.621 0.000 1.003 30 T CA -0.593 61.192 62.100 -0.525 0.000 0.977 30 T CB 1.732 70.360 68.868 -0.400 0.000 0.996 30 T HN 0.353 nan 8.240 nan 0.000 0.448 31 V N 4.035 123.691 119.914 -0.429 0.000 2.495 31 V HA 0.497 4.624 4.120 0.011 0.000 0.298 31 V C -0.463 175.387 176.094 -0.408 0.000 1.031 31 V CA -0.983 60.991 62.300 -0.543 0.000 0.871 31 V CB 1.775 32.987 31.823 -1.019 0.000 0.988 31 V HN 0.799 nan 8.190 nan 0.000 0.432 32 N N 4.151 122.644 118.700 -0.346 0.000 2.524 32 N HA 0.435 5.181 4.740 0.011 0.000 0.261 32 N C -1.051 174.343 175.510 -0.194 0.000 0.998 32 N CA -0.409 52.506 53.050 -0.226 0.000 0.915 32 N CB 2.448 40.825 38.487 -0.183 0.000 1.187 32 N HN 0.510 nan 8.380 nan 0.000 0.507 33 L N 1.532 122.672 121.223 -0.138 0.000 2.325 33 L HA 0.518 4.865 4.340 0.011 0.000 0.279 33 L C -0.231 176.642 176.870 0.006 0.000 1.054 33 L CA 0.086 54.894 54.840 -0.053 0.000 0.804 33 L CB 1.271 43.344 42.059 0.023 0.000 1.200 33 L HN 0.303 nan 8.230 nan 0.000 0.436 34 S N 3.459 119.183 115.700 0.039 0.000 2.538 34 S HA 0.450 4.927 4.470 0.011 0.000 0.288 34 S C -1.189 173.469 174.600 0.096 0.000 1.108 34 S CA -0.576 57.654 58.200 0.050 0.000 0.971 34 S CB 1.708 64.923 63.200 0.024 0.000 1.041 34 S HN 0.612 nan 8.310 nan 0.000 0.483 35 Q N 3.671 123.533 119.800 0.104 0.000 2.462 35 Q HA 0.280 4.627 4.340 0.011 0.000 0.247 35 Q C -2.412 173.640 176.000 0.087 0.000 1.044 35 Q CA -2.042 53.842 55.803 0.135 0.000 0.803 35 Q CB 1.289 30.125 28.738 0.163 0.000 1.190 35 Q HN 0.346 nan 8.270 nan 0.000 0.507 36 P HA 0.170 nan 4.420 nan 0.000 0.235 36 P C -0.085 177.241 177.300 0.044 0.000 1.725 36 P CA 0.174 63.303 63.100 0.048 0.000 0.894 36 P CB 0.060 31.785 31.700 0.042 0.000 1.704 37 G N -0.049 108.780 108.800 0.048 0.000 2.788 37 G HA2 0.236 4.202 3.960 0.011 0.000 0.293 37 G HA3 0.236 4.202 3.960 0.011 0.000 0.293 37 G C 0.411 175.326 174.900 0.025 0.000 1.305 37 G CA -0.509 44.614 45.100 0.037 0.000 1.005 37 G HN -0.025 nan 8.290 nan 0.000 0.496 38 N N -1.004 117.706 118.700 0.016 0.000 2.325 38 N HA 0.107 4.853 4.740 0.011 0.000 0.182 38 N C 0.282 175.794 175.510 0.003 0.000 1.088 38 N CA 0.070 53.126 53.050 0.010 0.000 0.879 38 N CB 0.529 39.021 38.487 0.009 0.000 0.983 38 N HN 0.210 nan 8.380 nan 0.000 0.471 39 L N 2.931 124.151 121.223 -0.006 0.000 2.334 39 L HA 0.341 4.687 4.340 0.011 0.000 0.277 39 L C -2.008 174.842 176.870 -0.033 0.000 1.075 39 L CA -1.655 53.172 54.840 -0.021 0.000 0.804 39 L CB 1.335 43.370 42.059 -0.040 0.000 1.174 39 L HN -0.121 nan 8.230 nan 0.000 0.438 40 P HA 0.063 nan 4.420 nan 0.000 0.276 40 P C -0.029 177.249 177.300 -0.037 0.000 1.252 40 P CA -0.594 62.498 63.100 -0.014 0.000 0.802 40 P CB 1.103 32.809 31.700 0.008 0.000 1.035 41 K N 1.516 121.912 120.400 -0.006 0.000 2.089 41 K HA -0.214 4.112 4.320 0.011 0.000 0.210 41 K C 1.702 178.356 176.600 0.090 0.000 1.048 41 K CA 2.154 58.450 56.287 0.015 0.000 0.926 41 K CB -0.391 32.145 32.500 0.059 0.000 0.714 41 K HN 0.518 nan 8.250 nan 0.000 0.448 42 N N 0.010 118.788 118.700 0.130 0.000 2.459 42 N HA -0.099 4.648 4.740 0.011 0.000 0.181 42 N C 1.478 177.164 175.510 0.294 0.000 1.046 42 N CA 1.112 54.307 53.050 0.242 0.000 0.904 42 N CB 0.129 38.704 38.487 0.146 0.000 0.964 42 N HN 0.082 nan 8.380 nan 0.000 0.444 43 V N 0.143 120.121 119.914 0.106 0.000 2.627 43 V HA 0.142 4.269 4.120 0.011 0.000 0.239 43 V C 1.433 177.432 176.094 -0.157 0.000 1.077 43 V CA 0.876 63.222 62.300 0.077 0.000 1.103 43 V CB -0.195 31.643 31.823 0.025 0.000 0.802 43 V HN 0.241 nan 8.190 nan 0.000 0.482 44 M N 1.112 120.486 119.600 -0.376 0.000 2.809 44 M HA 0.523 5.010 4.480 0.011 0.000 0.388 44 M C 0.514 176.271 176.300 -0.905 0.000 1.248 44 M CA -0.536 54.411 55.300 -0.588 0.000 0.885 44 M CB 0.022 32.455 32.600 -0.279 0.000 1.386 44 M HN 0.192 nan 8.290 nan 0.000 0.509 45 G N 0.650 108.849 108.800 -1.003 0.000 2.432 45 G HA2 0.293 4.260 3.960 0.011 0.000 0.239 45 G HA3 0.293 4.260 3.960 0.011 0.000 0.239 45 G C -0.728 173.839 174.900 -0.555 0.000 1.291 45 G CA -0.019 44.754 45.100 -0.545 0.000 0.863 45 G HN 0.596 nan 8.290 nan 0.000 0.560 46 H N 0.607 119.683 119.070 0.010 0.000 2.865 46 H HA 0.439 5.002 4.556 0.011 0.000 0.372 46 H C -0.184 175.283 175.328 0.231 0.000 1.173 46 H CA -0.717 55.405 56.048 0.124 0.000 1.147 46 H CB 2.540 32.379 29.762 0.129 0.000 1.805 46 H HN 0.708 nan 8.280 nan 0.000 0.553 47 N N -0.082 118.891 118.700 0.454 0.000 2.647 47 N HA 0.154 4.901 4.740 0.011 0.000 0.266 47 N C -1.724 174.104 175.510 0.530 0.000 1.373 47 N CA -0.944 52.355 53.050 0.416 0.000 0.807 47 N CB 1.714 40.397 38.487 0.326 0.000 1.513 47 N HN 0.635 nan 8.380 nan 0.000 0.505 48 W N 1.413 122.843 121.300 0.217 0.000 2.411 48 W HA 0.705 5.367 4.660 0.003 0.000 0.317 48 W C -1.754 174.768 176.519 0.005 0.000 1.030 48 W CA -0.497 56.917 57.345 0.116 0.000 1.239 48 W CB 1.032 30.464 29.460 -0.047 0.000 1.304 48 W HN 0.368 nan 8.180 nan 0.000 0.437 49 V N 7.323 126.955 119.914 -0.470 0.000 2.715 49 V HA 0.560 4.687 4.120 0.011 0.000 0.310 49 V C -1.028 174.384 176.094 -1.136 0.000 1.054 49 V CA -1.110 60.800 62.300 -0.651 0.000 0.928 49 V CB 1.654 33.034 31.823 -0.738 0.000 1.007 49 V HN 0.424 nan 8.190 nan 0.000 0.437 50 L N 4.061 124.815 121.223 -0.781 0.000 2.385 50 L HA 0.904 5.250 4.340 0.011 0.000 0.273 50 L C -0.180 176.566 176.870 -0.207 0.000 0.990 50 L CA 0.392 54.860 54.840 -0.619 0.000 0.821 50 L CB 2.028 43.664 42.059 -0.705 0.000 1.279 50 L HN 0.903 nan 8.230 nan 0.000 0.412 51 S N 0.910 116.650 115.700 0.067 0.000 2.671 51 S HA 0.730 5.207 4.470 0.011 0.000 0.277 51 S C -0.353 174.409 174.600 0.270 0.000 1.165 51 S CA -0.195 58.114 58.200 0.180 0.000 0.822 51 S CB 1.105 64.456 63.200 0.252 0.000 1.150 51 S HN 0.898 nan 8.310 nan 0.000 0.479 52 T N -1.085 113.597 114.554 0.213 0.000 2.900 52 T HA 0.523 4.880 4.350 0.011 0.000 0.307 52 T C 1.632 176.332 174.700 0.001 0.000 1.065 52 T CA -0.179 61.944 62.100 0.040 0.000 1.105 52 T CB 0.379 69.217 68.868 -0.050 0.000 0.979 52 T HN 1.313 nan 8.240 nan 0.000 0.544 53 A N 2.025 124.800 122.820 -0.076 0.000 1.940 53 A HA 0.104 4.431 4.320 0.011 0.000 0.219 53 A C 2.657 180.191 177.584 -0.082 0.000 1.176 53 A CA 1.855 53.847 52.037 -0.075 0.000 0.631 53 A CB -1.496 17.449 19.000 -0.092 0.000 0.814 53 A HN 1.293 nan 8.150 nan 0.000 0.446 54 A N -0.602 122.173 122.820 -0.075 0.000 1.972 54 A HA -0.138 4.188 4.320 0.011 0.000 0.219 54 A C 1.643 179.194 177.584 -0.055 0.000 1.169 54 A CA 1.734 53.733 52.037 -0.064 0.000 0.635 54 A CB -0.340 18.628 19.000 -0.054 0.000 0.810 54 A HN 0.447 nan 8.150 nan 0.000 0.446 55 D N -1.212 119.167 120.400 -0.035 0.000 2.348 55 D HA 0.013 4.660 4.640 0.011 0.000 0.211 55 D C 1.719 177.994 176.300 -0.042 0.000 0.998 55 D CA 0.332 54.321 54.000 -0.018 0.000 0.873 55 D CB -0.071 40.744 40.800 0.025 0.000 0.925 55 D HN 0.533 nan 8.370 nan 0.000 0.524 56 M N 0.338 119.868 119.600 -0.116 0.000 2.065 56 M HA -0.234 4.252 4.480 0.011 0.000 0.259 56 M C 1.903 178.006 176.300 -0.329 0.000 1.069 56 M CA 1.473 56.571 55.300 -0.337 0.000 1.110 56 M CB 0.129 32.400 32.600 -0.549 0.000 1.328 56 M HN -0.184 nan 8.290 nan 0.000 0.405 57 Q N 0.101 119.766 119.800 -0.226 0.000 2.135 57 Q HA -0.107 4.240 4.340 0.011 0.000 0.204 57 Q C 2.015 177.954 176.000 -0.103 0.000 0.981 57 Q CA 1.954 57.656 55.803 -0.168 0.000 0.856 57 Q CB -0.942 27.724 28.738 -0.120 0.000 0.902 57 Q HN 0.761 nan 8.270 nan 0.000 0.425 58 G N -0.178 108.580 108.800 -0.070 0.000 2.421 58 G HA2 -0.204 3.762 3.960 0.011 0.000 0.216 58 G HA3 -0.204 3.762 3.960 0.011 0.000 0.216 58 G C 1.624 176.519 174.900 -0.008 0.000 1.171 58 G CA 1.085 46.166 45.100 -0.032 0.000 0.775 58 G HN 0.298 nan 8.290 nan 0.000 0.543 59 V N 0.529 120.452 119.914 0.015 0.000 2.287 59 V HA -0.202 3.924 4.120 0.011 0.000 0.248 59 V C 3.057 179.209 176.094 0.096 0.000 1.053 59 V CA 1.667 64.021 62.300 0.089 0.000 1.027 59 V CB -0.556 31.408 31.823 0.235 0.000 0.646 59 V HN 0.250 nan 8.190 nan 0.000 0.447 60 V N -0.121 119.817 119.914 0.040 0.000 2.261 60 V HA -0.287 3.840 4.120 0.011 0.000 0.246 60 V C 2.561 178.658 176.094 0.003 0.000 1.047 60 V CA 2.709 65.026 62.300 0.028 0.000 1.015 60 V CB -1.098 30.670 31.823 -0.091 0.000 0.642 60 V HN 0.633 nan 8.190 nan 0.000 0.446 61 T N -0.283 114.259 114.554 -0.020 0.000 2.674 61 T HA -0.203 4.154 4.350 0.011 0.000 0.265 61 T C 1.655 176.355 174.700 0.000 0.000 1.039 61 T CA 1.775 63.864 62.100 -0.019 0.000 1.150 61 T CB -0.436 68.416 68.868 -0.026 0.000 0.864 61 T HN 0.451 nan 8.240 nan 0.000 0.427 62 D N 0.721 121.127 120.400 0.010 0.000 2.219 62 D HA 0.009 4.656 4.640 0.011 0.000 0.205 62 D C 2.271 178.593 176.300 0.037 0.000 0.970 62 D CA 0.919 54.929 54.000 0.018 0.000 0.851 62 D CB -0.653 40.156 40.800 0.015 0.000 0.943 62 D HN 0.493 nan 8.370 nan 0.000 0.488 63 G N 0.797 109.631 108.800 0.057 0.000 2.394 63 G HA2 -0.228 3.738 3.960 0.011 0.000 0.214 63 G HA3 -0.228 3.738 3.960 0.011 0.000 0.214 63 G C 1.538 176.528 174.900 0.150 0.000 1.176 63 G CA 0.516 45.675 45.100 0.097 0.000 0.786 63 G HN 0.179 nan 8.290 nan 0.000 0.533 64 M N 1.029 120.668 119.600 0.066 0.000 2.088 64 M HA -0.147 4.340 4.480 0.011 0.000 0.256 64 M C 2.726 179.096 176.300 0.117 0.000 1.071 64 M CA 2.077 57.378 55.300 0.002 0.000 1.097 64 M CB -0.195 32.361 32.600 -0.073 0.000 1.315 64 M HN 0.289 nan 8.290 nan 0.000 0.406 65 A N -0.893 121.967 122.820 0.065 0.000 2.070 65 A HA -0.106 4.220 4.320 0.011 0.000 0.220 65 A C 2.020 179.634 177.584 0.049 0.000 1.159 65 A CA 1.922 53.988 52.037 0.048 0.000 0.656 65 A CB -0.689 18.323 19.000 0.019 0.000 0.800 65 A HN 0.635 nan 8.150 nan 0.000 0.453 66 S N -1.069 114.668 115.700 0.061 0.000 2.481 66 S HA 0.355 4.832 4.470 0.011 0.000 0.231 66 S C 1.127 175.660 174.600 -0.110 0.000 0.996 66 S CA 0.751 58.946 58.200 -0.010 0.000 0.942 66 S CB -0.515 62.682 63.200 -0.006 0.000 0.768 66 S HN 1.720 nan 8.310 nan 0.000 0.520 67 G N 0.689 109.377 108.800 -0.187 0.000 2.712 67 G HA2 -0.187 3.780 3.960 0.011 0.000 0.686 67 G HA3 -0.187 3.780 3.960 0.011 0.000 0.686 67 G C 0.218 174.529 174.900 -0.982 0.000 1.321 67 G CA -0.192 44.619 45.100 -0.482 0.000 0.813 67 G HN 0.308 nan 8.290 nan 0.000 0.599 68 L N 0.265 120.873 121.223 -1.026 0.000 2.012 68 L HA -0.080 4.267 4.340 0.011 0.000 0.210 68 L C 2.843 179.502 176.870 -0.352 0.000 1.073 68 L CA 2.791 57.171 54.840 -0.767 0.000 0.748 68 L CB -0.297 41.576 42.059 -0.311 0.000 0.891 68 L HN 0.868 nan 8.230 nan 0.000 0.431 69 D N -0.896 119.363 120.400 -0.236 0.000 2.309 69 D HA -0.246 4.401 4.640 0.011 0.000 0.212 69 D C 1.455 177.690 176.300 -0.109 0.000 0.968 69 D CA 0.949 54.874 54.000 -0.124 0.000 0.882 69 D CB -0.127 40.619 40.800 -0.090 0.000 0.918 69 D HN 0.258 nan 8.370 nan 0.000 0.503 70 K N 0.405 120.708 120.400 -0.162 0.000 2.410 70 K HA 0.050 4.377 4.320 0.011 0.000 0.200 70 K C -0.277 176.276 176.600 -0.079 0.000 1.023 70 K CA -0.149 56.077 56.287 -0.101 0.000 1.149 70 K CB 0.105 32.546 32.500 -0.099 0.000 0.859 70 K HN -0.070 nan 8.250 nan 0.000 0.514 71 D N -0.089 120.255 120.400 -0.093 0.000 2.837 71 D HA -0.245 4.401 4.640 0.011 0.000 0.230 71 D C -0.860 175.497 176.300 0.094 0.000 1.152 71 D CA 0.644 54.654 54.000 0.015 0.000 0.736 71 D CB -1.199 39.661 40.800 0.100 0.000 1.084 71 D HN 0.308 nan 8.370 nan 0.000 0.429 72 Y N -2.135 118.162 120.300 -0.005 0.000 3.108 72 Y HA -0.258 4.298 4.550 0.010 0.000 0.208 72 Y C 0.414 176.300 175.900 -0.023 0.000 1.245 72 Y CA 0.655 58.736 58.100 -0.032 0.000 1.171 72 Y CB -1.413 37.018 38.460 -0.048 0.000 1.331 72 Y HN 0.343 nan 8.280 nan 0.000 0.534 73 L N 0.150 121.406 121.223 0.056 0.000 2.464 73 L HA 0.328 4.674 4.340 0.011 0.000 0.266 73 L C 0.088 176.942 176.870 -0.027 0.000 0.965 73 L CA -1.151 53.683 54.840 -0.011 0.000 0.833 73 L CB 2.187 44.162 42.059 -0.141 0.000 1.296 73 L HN 0.053 nan 8.230 nan 0.000 0.405 74 K N 5.222 125.614 120.400 -0.013 0.000 2.436 74 K HA 0.173 4.500 4.320 0.011 0.000 0.282 74 K C -2.139 174.447 176.600 -0.024 0.000 1.044 74 K CA -1.101 55.179 56.287 -0.011 0.000 1.028 74 K CB 0.653 33.154 32.500 0.000 0.000 0.919 74 K HN 0.195 nan 8.250 nan 0.000 0.474 75 P HA -0.034 nan 4.420 nan 0.000 0.263 75 P C -0.716 176.585 177.300 0.002 0.000 1.195 75 P CA 0.585 63.680 63.100 -0.008 0.000 0.762 75 P CB 0.378 32.077 31.700 -0.002 0.000 0.799 76 D N 0.301 120.707 120.400 0.011 0.000 2.746 76 D HA -0.173 4.474 4.640 0.011 0.000 0.236 76 D C -0.373 175.936 176.300 0.016 0.000 1.129 76 D CA 0.646 54.660 54.000 0.023 0.000 0.691 76 D CB -1.183 39.632 40.800 0.023 0.000 1.077 76 D HN 0.333 nan 8.370 nan 0.000 0.432 77 D N -0.492 119.911 120.400 0.005 0.000 2.342 77 D HA 0.112 4.758 4.640 0.011 0.000 0.260 77 D C 1.235 177.547 176.300 0.019 0.000 1.278 77 D CA 0.570 54.574 54.000 0.007 0.000 0.910 77 D CB 0.581 41.379 40.800 -0.004 0.000 1.079 77 D HN 0.254 nan 8.370 nan 0.000 0.496 78 S N 3.918 119.632 115.700 0.024 0.000 2.465 78 S HA -0.204 4.272 4.470 0.011 0.000 0.241 78 S C 1.590 176.211 174.600 0.034 0.000 1.000 78 S CA 0.710 58.928 58.200 0.030 0.000 0.964 78 S CB -0.071 63.145 63.200 0.027 0.000 0.763 78 S HN 0.543 nan 8.310 nan 0.000 0.512 79 R N 0.616 121.137 120.500 0.035 0.000 2.240 79 R HA 0.207 4.553 4.340 0.011 0.000 0.203 79 R C -0.189 176.141 176.300 0.049 0.000 1.011 79 R CA 0.191 56.319 56.100 0.045 0.000 1.007 79 R CB -0.118 30.211 30.300 0.048 0.000 0.911 79 R HN 0.255 nan 8.270 nan 0.000 0.468 80 V N 2.292 122.225 119.914 0.033 0.000 2.387 80 V HA 0.040 4.166 4.120 0.011 0.000 0.260 80 V C 1.522 177.620 176.094 0.008 0.000 1.054 80 V CA 0.109 62.416 62.300 0.012 0.000 0.967 80 V CB 0.816 32.630 31.823 -0.015 0.000 1.036 80 V HN 0.221 nan 8.190 nan 0.000 0.481 81 I N 3.660 124.203 120.570 -0.045 0.000 2.252 81 I HA 0.015 4.191 4.170 0.011 0.000 0.245 81 I C 1.141 177.173 176.117 -0.142 0.000 1.102 81 I CA 1.527 62.763 61.300 -0.108 0.000 1.385 81 I CB 0.056 37.930 38.000 -0.210 0.000 1.064 81 I HN 0.726 nan 8.210 nan 0.000 0.414 82 A N -0.469 122.266 122.820 -0.143 0.000 2.608 82 A HA 0.675 5.002 4.320 0.011 0.000 0.292 82 A C -1.326 176.344 177.584 0.142 0.000 1.066 82 A CA -0.482 51.537 52.037 -0.030 0.000 0.676 82 A CB 1.039 19.918 19.000 -0.201 0.000 1.277 82 A HN 0.491 nan 8.150 nan 0.000 0.413 83 H N -1.729 117.412 119.070 0.119 0.000 3.037 83 H HA 0.762 5.324 4.556 0.010 0.000 0.336 83 H C -0.187 175.257 175.328 0.194 0.000 1.323 83 H CA -0.174 55.970 56.048 0.161 0.000 1.159 83 H CB 0.831 30.624 29.762 0.052 0.000 1.882 83 H HN 0.923 nan 8.280 nan 0.000 0.535 84 T N -0.888 113.835 114.554 0.283 0.000 2.867 84 T HA 0.476 4.832 4.350 0.011 0.000 0.286 84 T C 0.204 175.040 174.700 0.227 0.000 1.022 84 T CA -1.087 61.106 62.100 0.154 0.000 0.933 84 T CB 1.009 69.989 68.868 0.187 0.000 1.280 84 T HN 0.641 nan 8.240 nan 0.000 0.566 85 K N -0.563 119.934 120.400 0.163 0.000 2.127 85 K HA 0.549 4.876 4.320 0.011 0.000 0.240 85 K C -0.603 176.118 176.600 0.203 0.000 1.024 85 K CA -0.828 55.567 56.287 0.180 0.000 0.918 85 K CB 0.256 32.824 32.500 0.113 0.000 1.108 85 K HN 0.379 nan 8.250 nan 0.000 0.485 86 L N 2.658 123.994 121.223 0.189 0.000 2.290 86 L HA 0.383 4.730 4.340 0.011 0.000 0.284 86 L C -0.590 176.372 176.870 0.155 0.000 1.078 86 L CA 0.153 55.117 54.840 0.208 0.000 0.815 86 L CB 0.199 42.398 42.059 0.233 0.000 1.162 86 L HN 0.530 nan 8.230 nan 0.000 0.435 87 I N 1.223 121.882 120.570 0.148 0.000 3.170 87 I HA 1.036 5.213 4.170 0.011 0.000 0.312 87 I C 0.065 176.223 176.117 0.068 0.000 1.085 87 I CA -0.700 60.662 61.300 0.104 0.000 0.999 87 I CB 1.994 40.058 38.000 0.106 0.000 1.233 87 I HN 0.588 nan 8.210 nan 0.000 0.467 88 G N 0.344 109.172 108.800 0.047 0.000 3.086 88 G HA2 0.478 4.444 3.960 0.011 0.000 0.282 88 G HA3 0.478 4.444 3.960 0.011 0.000 0.282 88 G C -1.028 173.891 174.900 0.032 0.000 1.343 88 G CA -0.723 44.385 45.100 0.013 0.000 0.895 88 G HN 0.880 nan 8.290 nan 0.000 0.557 89 S N -0.508 115.203 115.700 0.019 0.000 3.799 89 S HA 0.222 4.699 4.470 0.011 0.000 0.454 89 S C 1.653 176.270 174.600 0.028 0.000 1.130 89 S CA 0.982 59.197 58.200 0.024 0.000 0.966 89 S CB -0.363 62.845 63.200 0.014 0.000 0.680 89 S HN 2.541 nan 8.310 nan 0.000 0.496 90 G N 2.023 110.843 108.800 0.033 0.000 2.196 90 G HA2 -0.309 3.658 3.960 0.011 0.000 0.268 90 G HA3 -0.309 3.658 3.960 0.011 0.000 0.268 90 G C -0.065 174.851 174.900 0.028 0.000 0.975 90 G CA 0.713 45.829 45.100 0.027 0.000 0.648 90 G HN 0.780 nan 8.290 nan 0.000 0.538 91 E N -0.005 120.216 120.200 0.036 0.000 2.342 91 E HA 0.640 4.996 4.350 0.011 0.000 0.257 91 E C 0.151 176.774 176.600 0.037 0.000 1.150 91 E CA -0.386 56.035 56.400 0.035 0.000 0.926 91 E CB 0.575 30.301 29.700 0.043 0.000 1.074 91 E HN 0.133 nan 8.360 nan 0.000 0.449 92 K N 1.186 121.602 120.400 0.028 0.000 2.508 92 K HA 0.529 4.855 4.320 0.011 0.000 0.260 92 K C -1.467 175.142 176.600 0.015 0.000 0.949 92 K CA -0.847 55.450 56.287 0.016 0.000 0.834 92 K CB 2.034 34.530 32.500 -0.006 0.000 1.365 92 K HN 0.486 nan 8.250 nan 0.000 0.437 93 D N -0.601 119.801 120.400 0.004 0.000 2.769 93 D HA 0.396 5.042 4.640 0.011 0.000 0.219 93 D C -1.399 174.876 176.300 -0.040 0.000 1.245 93 D CA -0.091 53.907 54.000 -0.003 0.000 0.801 93 D CB 1.585 42.405 40.800 0.033 0.000 1.598 93 D HN 0.359 nan 8.370 nan 0.000 0.485 94 S N 0.656 116.322 115.700 -0.057 0.000 2.568 94 S HA 0.816 5.292 4.470 0.011 0.000 0.302 94 S C -1.279 173.272 174.600 -0.080 0.000 1.082 94 S CA -0.764 57.377 58.200 -0.098 0.000 1.009 94 S CB 1.967 65.104 63.200 -0.104 0.000 1.069 94 S HN 0.425 nan 8.310 nan 0.000 0.500 95 V N 1.770 121.626 119.914 -0.096 0.000 2.841 95 V HA 0.754 4.881 4.120 0.011 0.000 0.310 95 V C -1.294 174.797 176.094 -0.005 0.000 1.090 95 V CA -0.113 62.170 62.300 -0.028 0.000 0.930 95 V CB 2.339 34.181 31.823 0.031 0.000 1.014 95 V HN 0.929 nan 8.190 nan 0.000 0.425 96 T N 7.306 121.883 114.554 0.039 0.000 2.841 96 T HA 0.720 5.077 4.350 0.011 0.000 0.285 96 T C -1.014 173.775 174.700 0.149 0.000 0.991 96 T CA -0.141 61.967 62.100 0.015 0.000 0.966 96 T CB 0.991 69.823 68.868 -0.060 0.000 0.962 96 T HN 0.745 nan 8.240 nan 0.000 0.438 97 F N -0.250 119.719 119.950 0.031 0.000 2.576 97 F HA 0.626 5.162 4.527 0.015 0.000 0.313 97 F C -0.441 175.388 175.800 0.049 0.000 1.078 97 F CA -1.354 56.673 58.000 0.046 0.000 0.921 97 F CB 0.989 40.036 39.000 0.078 0.000 1.232 97 F HN 0.259 nan 8.300 nan 0.000 0.459 98 D N 2.418 122.909 120.400 0.152 0.000 2.450 98 D HA 0.055 4.702 4.640 0.011 0.000 0.247 98 D C 1.256 177.604 176.300 0.080 0.000 1.162 98 D CA 0.245 54.282 54.000 0.061 0.000 0.879 98 D CB 2.276 43.124 40.800 0.080 0.000 1.163 98 D HN 0.527 nan 8.370 nan 0.000 0.472 99 V N 2.695 122.590 119.914 -0.032 0.000 2.913 99 V HA -0.223 3.903 4.120 0.011 0.000 0.260 99 V C 2.258 178.382 176.094 0.049 0.000 1.098 99 V CA 1.513 63.803 62.300 -0.016 0.000 1.121 99 V CB -0.501 31.284 31.823 -0.063 0.000 0.714 99 V HN 0.548 nan 8.190 nan 0.000 0.487 100 S N 0.005 115.736 115.700 0.052 0.000 2.465 100 S HA -0.163 4.314 4.470 0.011 0.000 0.241 100 S C 1.742 176.389 174.600 0.078 0.000 1.000 100 S CA 0.747 58.982 58.200 0.057 0.000 0.964 100 S CB -0.333 62.895 63.200 0.047 0.000 0.763 100 S HN 0.521 nan 8.310 nan 0.000 0.512 101 K N 1.017 121.483 120.400 0.111 0.000 2.362 101 K HA 0.186 4.512 4.320 0.011 0.000 0.200 101 K C 0.435 177.083 176.600 0.080 0.000 1.046 101 K CA 0.349 56.698 56.287 0.104 0.000 0.952 101 K CB -0.431 32.148 32.500 0.132 0.000 0.753 101 K HN 0.480 nan 8.250 nan 0.000 0.466 102 L N 1.855 123.117 121.223 0.065 0.000 2.329 102 L HA 0.335 4.681 4.340 0.011 0.000 0.279 102 L C 0.012 176.961 176.870 0.131 0.000 1.014 102 L CA -0.920 53.947 54.840 0.044 0.000 0.814 102 L CB 1.524 43.505 42.059 -0.129 0.000 1.257 102 L HN -0.063 nan 8.230 nan 0.000 0.424 103 K N 1.432 121.969 120.400 0.228 0.000 2.259 103 K HA 0.517 4.843 4.320 0.011 0.000 0.249 103 K C -0.867 175.844 176.600 0.185 0.000 0.942 103 K CA -0.889 55.493 56.287 0.159 0.000 0.816 103 K CB 2.185 34.758 32.500 0.121 0.000 1.155 103 K HN 0.554 nan 8.250 nan 0.000 0.428 104 E N 0.792 121.064 120.200 0.120 0.000 2.349 104 E HA 0.275 4.632 4.350 0.011 0.000 0.262 104 E C 0.365 177.004 176.600 0.065 0.000 1.088 104 E CA -0.334 56.130 56.400 0.107 0.000 0.899 104 E CB 0.765 30.508 29.700 0.073 0.000 1.044 104 E HN 0.938 nan 8.360 nan 0.000 0.420 105 G N 0.935 109.760 108.800 0.041 0.000 2.131 105 G HA2 -0.285 3.682 3.960 0.011 0.000 0.223 105 G HA3 -0.285 3.682 3.960 0.011 0.000 0.223 105 G C -0.114 174.762 174.900 -0.041 0.000 0.990 105 G CA 0.445 45.547 45.100 0.004 0.000 0.671 105 G HN 0.638 nan 8.290 nan 0.000 0.521 106 E N -0.379 119.769 120.200 -0.087 0.000 2.317 106 E HA 0.576 4.932 4.350 0.011 0.000 0.270 106 E C -0.639 175.702 176.600 -0.432 0.000 0.885 106 E CA -0.845 55.398 56.400 -0.263 0.000 0.760 106 E CB 1.162 30.685 29.700 -0.295 0.000 1.227 106 E HN 0.031 nan 8.360 nan 0.000 0.434 107 Q N 2.683 122.217 119.800 -0.443 0.000 2.271 107 Q HA 0.280 4.626 4.340 0.011 0.000 0.258 107 Q C -1.659 174.041 176.000 -0.500 0.000 0.936 107 Q CA -0.390 55.215 55.803 -0.331 0.000 0.909 107 Q CB 0.925 29.568 28.738 -0.159 0.000 1.253 107 Q HN 0.507 nan 8.270 nan 0.000 0.440 108 Y N 1.727 122.047 120.300 0.033 0.000 2.509 108 Y HA 0.530 5.088 4.550 0.012 0.000 0.341 108 Y C 0.250 176.183 175.900 0.055 0.000 1.038 108 Y CA -0.904 57.221 58.100 0.042 0.000 1.089 108 Y CB 1.575 40.065 38.460 0.050 0.000 1.241 108 Y HN 0.374 nan 8.280 nan 0.000 0.468 109 M N 3.680 123.412 119.600 0.221 0.000 2.395 109 M HA 0.399 4.886 4.480 0.011 0.000 0.307 109 M C -1.178 175.256 176.300 0.222 0.000 1.091 109 M CA -1.034 54.358 55.300 0.153 0.000 0.919 109 M CB 1.529 34.184 32.600 0.091 0.000 1.662 109 M HN 0.643 nan 8.290 nan 0.000 0.440 110 F N 1.826 121.795 119.950 0.031 0.000 2.492 110 F HA 0.975 5.508 4.527 0.010 0.000 0.327 110 F C -0.959 174.860 175.800 0.033 0.000 1.079 110 F CA -1.170 56.607 58.000 -0.371 0.000 0.967 110 F CB 1.174 39.735 39.000 -0.732 0.000 1.169 110 F HN 0.521 nan 8.300 nan 0.000 0.472 111 F N 0.049 120.009 119.950 0.017 0.000 2.807 111 F HA 0.546 5.079 4.527 0.010 0.000 0.316 111 F C -1.621 174.371 175.800 0.319 0.000 1.162 111 F CA -2.042 56.086 58.000 0.213 0.000 0.910 111 F CB 0.373 39.398 39.000 0.042 0.000 1.314 111 F HN 0.844 nan 8.300 nan 0.000 0.454 112 C N 1.788 121.381 119.300 0.489 0.000 2.330 112 C HA 0.611 5.078 4.460 0.011 0.000 0.344 112 C C 1.407 176.623 174.990 0.377 0.000 1.273 112 C CA 0.617 59.867 59.018 0.387 0.000 1.879 112 C CB 0.268 28.194 27.740 0.309 0.000 2.376 112 C HN 1.015 nan 8.230 nan 0.000 0.534 113 T N 2.342 117.075 114.554 0.298 0.000 3.107 113 T HA 0.150 4.506 4.350 0.011 0.000 0.249 113 T C 0.228 174.955 174.700 0.046 0.000 1.096 113 T CA -0.193 62.049 62.100 0.236 0.000 1.012 113 T CB -0.342 68.663 68.868 0.228 0.000 0.977 113 T HN 0.617 nan 8.240 nan 0.000 0.527 114 F N 3.750 123.608 119.950 -0.154 0.000 2.572 114 F HA 0.347 4.880 4.527 0.010 0.000 0.370 114 F C -2.366 173.093 175.800 -0.569 0.000 1.103 114 F CA -2.605 55.069 58.000 -0.543 0.000 1.286 114 F CB 0.392 39.040 39.000 -0.588 0.000 1.105 114 F HN -0.062 nan 8.300 nan 0.000 0.583 115 P HA 0.095 nan 4.420 nan 0.000 0.260 115 P C 0.485 177.743 177.300 -0.069 0.000 1.172 115 P CA 1.976 64.804 63.100 -0.453 0.000 0.760 115 P CB 0.263 31.597 31.700 -0.611 0.000 0.773 116 G N 2.594 111.405 108.800 0.019 0.000 2.454 116 G HA2 -0.347 3.619 3.960 0.011 0.000 0.225 116 G HA3 -0.347 3.619 3.960 0.011 0.000 0.225 116 G C 1.258 176.283 174.900 0.209 0.000 1.138 116 G CA 0.317 45.491 45.100 0.123 0.000 0.667 116 G HN 0.645 nan 8.290 nan 0.000 0.512 117 H N 1.423 120.540 119.070 0.078 0.000 2.352 117 H HA -0.106 4.456 4.556 0.010 0.000 0.299 117 H C 2.980 178.331 175.328 0.038 0.000 1.097 117 H CA 1.475 57.566 56.048 0.072 0.000 1.311 117 H CB -0.103 29.743 29.762 0.140 0.000 1.377 117 H HN 0.558 nan 8.280 nan 0.000 0.504 118 S N 1.101 116.910 115.700 0.181 0.000 2.413 118 S HA -0.277 4.199 4.470 0.011 0.000 0.237 118 S C 2.398 177.014 174.600 0.026 0.000 1.044 118 S CA 1.039 59.307 58.200 0.113 0.000 1.024 118 S CB -0.370 62.857 63.200 0.046 0.000 0.829 118 S HN 0.544 nan 8.310 nan 0.000 0.475 119 A N 0.573 123.398 122.820 0.008 0.000 1.968 119 A HA 0.202 4.528 4.320 0.011 0.000 0.217 119 A C 2.020 179.591 177.584 -0.023 0.000 1.169 119 A CA 1.029 53.053 52.037 -0.022 0.000 0.638 119 A CB -0.327 18.662 19.000 -0.019 0.000 0.812 119 A HN 0.443 nan 8.150 nan 0.000 0.446 120 L N -1.767 119.443 121.223 -0.022 0.000 2.425 120 L HA 0.292 4.639 4.340 0.011 0.000 0.215 120 L C 1.018 177.856 176.870 -0.053 0.000 1.065 120 L CA 0.437 55.251 54.840 -0.044 0.000 0.842 120 L CB -0.085 41.930 42.059 -0.073 0.000 1.033 120 L HN 0.196 nan 8.230 nan 0.000 0.474 121 M N 2.198 121.759 119.600 -0.066 0.000 2.365 121 M HA 0.286 4.772 4.480 0.011 0.000 0.350 121 M C -0.689 175.695 176.300 0.140 0.000 1.274 121 M CA 0.158 55.379 55.300 -0.133 0.000 1.252 121 M CB 0.034 32.377 32.600 -0.428 0.000 1.297 121 M HN 0.088 nan 8.290 nan 0.000 0.438 122 K N 0.992 121.476 120.400 0.140 0.000 2.579 122 K HA 0.946 5.273 4.320 0.011 0.000 0.284 122 K C -0.928 175.444 176.600 -0.380 0.000 0.990 122 K CA -1.136 55.123 56.287 -0.047 0.000 0.880 122 K CB 2.001 34.467 32.500 -0.056 0.000 1.488 122 K HN 0.483 nan 8.250 nan 0.000 0.425 123 G N 0.053 108.323 108.800 -0.883 0.000 2.488 123 G HA2 0.506 4.473 3.960 0.011 0.000 0.301 123 G HA3 0.506 4.473 3.960 0.011 0.000 0.301 123 G C -1.420 173.130 174.900 -0.584 0.000 1.339 123 G CA -0.407 44.181 45.100 -0.854 0.000 0.803 123 G HN 0.852 nan 8.290 nan 0.000 0.482 124 T N -1.950 112.549 114.554 -0.092 0.000 2.940 124 T HA 0.772 5.129 4.350 0.011 0.000 0.288 124 T C -0.680 174.231 174.700 0.352 0.000 1.033 124 T CA -0.695 61.475 62.100 0.116 0.000 1.033 124 T CB 2.076 70.994 68.868 0.084 0.000 1.079 124 T HN 0.997 nan 8.240 nan 0.000 0.496 125 L N 1.506 122.926 121.223 0.328 0.000 2.410 125 L HA 0.747 5.093 4.340 0.011 0.000 0.270 125 L C -0.925 176.108 176.870 0.272 0.000 0.983 125 L CA -0.186 54.833 54.840 0.298 0.000 0.822 125 L CB 2.246 44.484 42.059 0.298 0.000 1.285 125 L HN 1.073 nan 8.230 nan 0.000 0.409 126 T N 3.342 117.999 114.554 0.172 0.000 2.903 126 T HA 0.526 4.883 4.350 0.011 0.000 0.299 126 T C -1.147 173.604 174.700 0.086 0.000 1.093 126 T CA -0.610 61.587 62.100 0.163 0.000 1.002 126 T CB 1.870 70.805 68.868 0.111 0.000 1.127 126 T HN 0.444 nan 8.240 nan 0.000 0.488 127 L N 2.133 123.417 121.223 0.102 0.000 2.289 127 L HA 0.721 5.068 4.340 0.011 0.000 0.285 127 L C -0.049 176.846 176.870 0.041 0.000 1.049 127 L CA 0.019 54.886 54.840 0.046 0.000 0.804 127 L CB 0.738 42.841 42.059 0.073 0.000 1.195 127 L HN 0.751 nan 8.230 nan 0.000 0.428 128 K N 0.000 120.412 120.400 0.019 0.000 2.780 128 K HA 0.000 4.327 4.320 0.011 0.000 0.191 128 K CA 0.000 56.300 56.287 0.022 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543