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 1flr_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLRW YLQKPGQSPK DATA SEQUENCE VLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 V N 2.614 122.538 119.914 0.018 0.000 2.555 2 V HA 0.290 4.392 4.120 -0.029 0.000 0.286 2 V C 0.442 176.561 176.094 0.041 0.000 1.044 2 V CA -0.365 61.947 62.300 0.020 0.000 1.026 2 V CB 1.542 33.406 31.823 0.070 0.000 0.981 2 V HN 0.333 nan 8.190 nan 0.000 0.480 3 V N 6.995 126.934 119.914 0.040 0.000 2.385 3 V HA 0.302 4.404 4.120 -0.029 0.000 0.269 3 V C 0.282 176.410 176.094 0.056 0.000 1.043 3 V CA -0.472 61.857 62.300 0.049 0.000 0.906 3 V CB 1.207 33.057 31.823 0.045 0.000 0.995 3 V HN 0.716 nan 8.190 nan 0.000 0.467 4 M N 4.430 124.064 119.600 0.056 0.000 2.094 4 M HA 0.321 4.784 4.480 -0.029 0.000 0.348 4 M C 0.080 176.425 176.300 0.074 0.000 1.267 4 M CA 0.016 55.347 55.300 0.052 0.000 1.125 4 M CB 0.360 32.972 32.600 0.020 0.000 1.527 4 M HN 0.468 nan 8.290 nan 0.000 0.447 5 T N 3.186 117.789 114.554 0.081 0.000 2.767 5 T HA 0.411 4.743 4.350 -0.029 0.000 0.288 5 T C -0.041 174.721 174.700 0.104 0.000 0.963 5 T CA -0.505 61.646 62.100 0.085 0.000 1.019 5 T CB 1.627 70.540 68.868 0.075 0.000 0.923 5 T HN 0.550 nan 8.240 nan 0.000 0.468 6 Q N 1.921 121.785 119.800 0.107 0.000 2.316 6 Q HA 0.542 4.865 4.340 -0.029 0.000 0.264 6 Q C -1.163 174.905 176.000 0.113 0.000 0.987 6 Q CA -0.532 55.352 55.803 0.134 0.000 0.852 6 Q CB 1.212 30.036 28.738 0.144 0.000 1.287 6 Q HN 0.604 nan 8.270 nan 0.000 0.448 7 T N 5.599 120.230 114.554 0.127 0.000 2.881 7 T HA 0.506 4.838 4.350 -0.029 0.000 0.290 7 T C -2.543 172.208 174.700 0.085 0.000 1.000 7 T CA -1.077 61.078 62.100 0.092 0.000 0.978 7 T CB 1.724 70.641 68.868 0.081 0.000 0.997 7 T HN 0.513 nan 8.240 nan 0.000 0.443 8 P HA 0.409 nan 4.420 nan 0.000 0.302 8 P C 0.376 177.703 177.300 0.045 0.000 1.307 8 P CA -0.515 62.612 63.100 0.044 0.000 0.754 8 P CB 1.193 32.911 31.700 0.031 0.000 1.298 9 L N -1.153 120.087 121.223 0.028 0.000 2.416 9 L HA 0.148 4.470 4.340 -0.029 0.000 0.216 9 L C 0.684 177.564 176.870 0.016 0.000 1.098 9 L CA 1.271 56.122 54.840 0.019 0.000 0.840 9 L CB -0.101 41.960 42.059 0.004 0.000 0.981 9 L HN 0.301 nan 8.230 nan 0.000 0.462 10 S N -0.102 115.610 115.700 0.021 0.000 2.575 10 S HA 0.622 5.074 4.470 -0.029 0.000 0.278 10 S C -1.135 173.493 174.600 0.047 0.000 1.139 10 S CA -0.442 57.779 58.200 0.034 0.000 0.954 10 S CB 2.482 65.692 63.200 0.018 0.000 1.054 10 S HN -0.053 nan 8.310 nan 0.000 0.483 11 L N 4.019 125.281 121.223 0.066 0.000 2.442 11 L HA 0.555 4.878 4.340 -0.029 0.000 0.261 11 L C -2.941 173.980 176.870 0.084 0.000 1.000 11 L CA -1.733 53.142 54.840 0.059 0.000 0.882 11 L CB 1.230 43.307 42.059 0.030 0.000 1.207 11 L HN 0.294 nan 8.230 nan 0.000 0.443 12 P HA 0.422 nan 4.420 nan 0.000 0.276 12 P C -1.041 176.306 177.300 0.078 0.000 1.230 12 P CA -0.128 63.054 63.100 0.137 0.000 0.776 12 P CB 1.439 33.264 31.700 0.209 0.000 0.888 13 V N -0.308 119.642 119.914 0.060 0.000 3.206 13 V HA 0.746 4.849 4.120 -0.029 0.000 0.305 13 V C -0.673 175.429 176.094 0.014 0.000 1.257 13 V CA -0.858 61.458 62.300 0.026 0.000 1.057 13 V CB 1.951 33.780 31.823 0.010 0.000 1.075 13 V HN 0.400 nan 8.190 nan 0.000 0.443 14 S N 1.828 117.527 115.700 -0.002 0.000 2.593 14 S HA 0.727 5.179 4.470 -0.029 0.000 0.297 14 S C -0.274 174.318 174.600 -0.013 0.000 1.112 14 S CA -0.770 57.423 58.200 -0.012 0.000 1.043 14 S CB 1.397 64.587 63.200 -0.018 0.000 1.054 14 S HN 0.784 nan 8.310 nan 0.000 0.516 15 L N 2.005 123.219 121.223 -0.014 0.000 2.499 15 L HA 0.333 4.655 4.340 -0.029 0.000 0.273 15 L C 1.492 178.349 176.870 -0.022 0.000 1.195 15 L CA 0.552 55.383 54.840 -0.014 0.000 0.882 15 L CB -0.353 41.700 42.059 -0.010 0.000 1.133 15 L HN 1.137 nan 8.230 nan 0.000 0.483 16 G N 1.808 110.590 108.800 -0.031 0.000 2.194 16 G HA2 -0.212 3.731 3.960 -0.029 0.000 0.236 16 G HA3 -0.212 3.731 3.960 -0.029 0.000 0.236 16 G C 0.068 174.941 174.900 -0.046 0.000 0.987 16 G CA -0.267 44.810 45.100 -0.038 0.000 0.635 16 G HN 0.605 nan 8.290 nan 0.000 0.520 17 D N 0.416 120.791 120.400 -0.043 0.000 2.358 17 D HA 0.495 5.117 4.640 -0.029 0.000 0.244 17 D C 0.675 176.934 176.300 -0.068 0.000 1.163 17 D CA 0.123 54.096 54.000 -0.046 0.000 0.945 17 D CB 0.711 41.491 40.800 -0.034 0.000 1.152 17 D HN 0.543 nan 8.370 nan 0.000 0.451 18 Q N 0.052 119.810 119.800 -0.070 0.000 2.245 18 Q HA 0.620 4.943 4.340 -0.029 0.000 0.256 18 Q C -1.693 174.250 176.000 -0.095 0.000 0.942 18 Q CA -0.870 54.876 55.803 -0.095 0.000 0.896 18 Q CB 1.356 30.041 28.738 -0.088 0.000 1.272 18 Q HN 0.422 nan 8.270 nan 0.000 0.442 19 A N 2.560 125.303 122.820 -0.127 0.000 2.401 19 A HA 0.757 5.059 4.320 -0.029 0.000 0.310 19 A C -1.237 176.251 177.584 -0.160 0.000 1.075 19 A CA -0.659 51.301 52.037 -0.128 0.000 0.746 19 A CB 2.216 21.129 19.000 -0.145 0.000 1.277 19 A HN 0.696 nan 8.150 nan 0.000 0.425 20 S N 0.537 116.155 115.700 -0.136 0.000 2.557 20 S HA 0.661 5.114 4.470 -0.029 0.000 0.291 20 S C -0.871 173.652 174.600 -0.129 0.000 1.116 20 S CA -0.359 57.752 58.200 -0.149 0.000 0.992 20 S CB 1.394 64.532 63.200 -0.103 0.000 1.028 20 S HN 1.243 nan 8.310 nan 0.000 0.484 21 I N 1.935 122.399 120.570 -0.177 0.000 2.545 21 I HA 0.779 4.931 4.170 -0.029 0.000 0.292 21 I C -0.401 175.740 176.117 0.041 0.000 1.040 21 I CA -0.186 61.070 61.300 -0.073 0.000 1.068 21 I CB 2.042 39.994 38.000 -0.079 0.000 1.251 21 I HN 0.633 nan 8.210 nan 0.000 0.424 22 S N 6.556 122.366 115.700 0.183 0.000 2.578 22 S HA 0.807 5.259 4.470 -0.029 0.000 0.301 22 S C -0.798 174.037 174.600 0.391 0.000 1.091 22 S CA -0.601 57.775 58.200 0.294 0.000 1.032 22 S CB 1.473 64.770 63.200 0.163 0.000 1.064 22 S HN 1.021 nan 8.310 nan 0.000 0.508 23 c N 2.936 121.790 118.600 0.424 0.000 2.535 23 c HA 0.728 5.280 4.570 -0.029 0.000 0.319 23 c C -0.840 173.426 174.090 0.294 0.000 1.171 23 c CA -0.452 56.055 56.329 0.297 0.000 1.394 23 c CB 0.623 43.220 42.510 0.145 0.000 1.990 23 c HN 1.062 nan 8.230 nan 0.000 0.466 24 R N 3.502 124.122 120.500 0.201 0.000 2.599 24 R HA 0.638 4.960 4.340 -0.029 0.000 0.295 24 R C -0.276 176.123 176.300 0.164 0.000 0.963 24 R CA -0.246 55.971 56.100 0.194 0.000 0.883 24 R CB 2.231 32.608 30.300 0.127 0.000 1.171 24 R HN 0.869 nan 8.270 nan 0.000 0.450 25 S N 0.005 115.825 115.700 0.199 0.000 2.687 25 S HA 0.193 4.646 4.470 -0.029 0.000 0.283 25 S C 1.073 175.740 174.600 0.111 0.000 1.170 25 S CA -0.500 57.789 58.200 0.148 0.000 1.008 25 S CB 1.788 65.100 63.200 0.188 0.000 1.026 25 S HN 0.668 nan 8.310 nan 0.000 0.541 26 S N 1.159 116.907 115.700 0.080 0.000 2.387 26 S HA 0.109 4.562 4.470 -0.029 0.000 0.221 26 S C 0.552 175.181 174.600 0.047 0.000 1.041 26 S CA 0.000 58.231 58.200 0.052 0.000 0.959 26 S CB -0.602 62.615 63.200 0.030 0.000 0.843 26 S HN 0.809 nan 8.310 nan 0.000 0.488 27 Q N 1.058 120.887 119.800 0.049 0.000 2.248 27 Q HA 0.564 4.887 4.340 -0.029 0.000 0.263 27 Q C -0.709 175.387 176.000 0.160 0.000 1.007 27 Q CA -0.562 55.271 55.803 0.049 0.000 0.877 27 Q CB 1.736 30.418 28.738 -0.093 0.000 1.315 27 Q HN 0.325 nan 8.270 nan 0.000 0.454 28 S N 0.842 116.647 115.700 0.175 0.000 2.549 28 S HA 0.064 4.517 4.470 -0.029 0.000 0.286 28 S C 0.875 175.649 174.600 0.289 0.000 1.314 28 S CA -0.219 58.105 58.200 0.206 0.000 1.062 28 S CB 0.189 63.478 63.200 0.149 0.000 0.865 28 S HN 0.558 nan 8.310 nan 0.000 0.498 29 L N 4.752 126.121 121.223 0.243 0.000 2.599 29 L HA 0.117 4.440 4.340 -0.029 0.000 0.230 29 L C 0.167 177.091 176.870 0.089 0.000 1.141 29 L CA 0.035 54.960 54.840 0.140 0.000 0.877 29 L CB -0.238 41.892 42.059 0.118 0.000 1.009 29 L HN 0.462 nan 8.230 nan 0.000 0.447 30 V N 0.341 120.330 119.914 0.124 0.000 2.421 30 V HA -0.043 4.059 4.120 -0.029 0.000 0.271 30 V C 0.361 176.524 176.094 0.115 0.000 1.031 30 V CA -0.230 62.126 62.300 0.093 0.000 1.032 30 V CB -0.222 31.645 31.823 0.072 0.000 1.009 30 V HN 0.179 nan 8.190 nan 0.000 0.477 31 H N 4.009 123.079 119.070 0.000 0.000 2.629 31 H HA 0.189 4.727 4.556 -0.029 0.000 0.357 31 H C 1.595 176.945 175.328 0.038 0.000 1.121 31 H CA 0.440 56.511 56.048 0.038 0.000 1.406 31 H CB 1.553 31.405 29.762 0.150 0.000 1.456 31 H HN 0.751 nan 8.280 nan 0.000 0.579 32 S N 3.077 118.536 115.700 -0.402 0.000 2.380 32 S HA -0.311 4.142 4.470 -0.029 0.000 0.229 32 S C 1.792 176.311 174.600 -0.136 0.000 1.043 32 S CA 1.496 59.547 58.200 -0.249 0.000 1.038 32 S CB -0.471 62.547 63.200 -0.303 0.000 0.872 32 S HN 0.882 nan 8.310 nan 0.000 0.456 33 N N 2.251 120.878 118.700 -0.122 0.000 2.585 33 N HA 0.072 4.794 4.740 -0.029 0.000 0.188 33 N C 1.410 176.943 175.510 0.039 0.000 1.102 33 N CA 1.514 54.591 53.050 0.045 0.000 0.920 33 N CB -1.160 37.448 38.487 0.202 0.000 0.963 33 N HN 0.930 nan 8.380 nan 0.000 0.447 34 G N -1.296 107.516 108.800 0.020 0.000 2.213 34 G HA2 -0.270 3.673 3.960 -0.029 0.000 0.236 34 G HA3 -0.270 3.673 3.960 -0.029 0.000 0.236 34 G C -0.191 174.679 174.900 -0.049 0.000 0.991 34 G CA 0.037 45.133 45.100 -0.007 0.000 0.629 34 G HN 0.505 nan 8.290 nan 0.000 0.517 35 N N 0.939 119.574 118.700 -0.108 0.000 2.503 35 N HA 0.504 5.226 4.740 -0.029 0.000 0.267 35 N C -0.364 174.926 175.510 -0.367 0.000 1.214 35 N CA 0.639 53.468 53.050 -0.368 0.000 0.959 35 N CB 1.021 39.032 38.487 -0.794 0.000 1.142 35 N HN 0.161 nan 8.380 nan 0.000 0.455 36 T N 2.220 116.548 114.554 -0.376 0.000 2.864 36 T HA 0.266 4.599 4.350 -0.029 0.000 0.310 36 T C -0.602 173.918 174.700 -0.300 0.000 1.040 36 T CA -0.341 61.640 62.100 -0.198 0.000 0.977 36 T CB -0.147 68.729 68.868 0.013 0.000 0.976 36 T HN 0.224 nan 8.240 nan 0.000 0.459 37 Y N 3.476 123.654 120.300 -0.203 0.000 2.802 37 Y HA 0.528 5.061 4.550 -0.029 0.000 0.330 37 Y C -0.019 175.637 175.900 -0.407 0.000 1.193 37 Y CA -1.027 56.891 58.100 -0.303 0.000 1.427 37 Y CB 0.283 38.503 38.460 -0.399 0.000 1.357 37 Y HN 0.491 nan 8.280 nan 0.000 0.501 38 L N 3.623 124.670 121.223 -0.292 0.000 2.356 38 L HA 0.663 4.986 4.340 -0.029 0.000 0.277 38 L C -0.847 175.802 176.870 -0.368 0.000 0.996 38 L CA -0.580 53.972 54.840 -0.480 0.000 0.822 38 L CB 1.137 42.674 42.059 -0.870 0.000 1.256 38 L HN 0.411 nan 8.230 nan 0.000 0.413 39 R N 3.194 123.437 120.500 -0.429 0.000 2.803 39 R HA 0.500 4.823 4.340 -0.029 0.000 0.276 39 R C -1.902 174.097 176.300 -0.503 0.000 0.978 39 R CA -0.518 55.352 56.100 -0.382 0.000 0.939 39 R CB 1.854 31.867 30.300 -0.478 0.000 1.179 39 R HN 0.562 nan 8.270 nan 0.000 0.472 40 W N 2.003 123.177 121.300 -0.210 0.000 2.587 40 W HA 0.407 5.049 4.660 -0.030 0.000 0.324 40 W C -0.909 175.531 176.519 -0.132 0.000 1.040 40 W CA -0.296 57.030 57.345 -0.033 0.000 1.222 40 W CB 1.143 30.644 29.460 0.068 0.000 1.381 40 W HN 0.412 nan 8.180 nan 0.000 0.483 41 Y N 3.013 123.567 120.300 0.424 0.000 2.536 41 Y HA 0.648 5.181 4.550 -0.029 0.000 0.347 41 Y C -0.610 175.434 175.900 0.240 0.000 1.000 41 Y CA -1.487 56.792 58.100 0.299 0.000 1.051 41 Y CB 1.570 40.198 38.460 0.280 0.000 1.259 41 Y HN 0.160 nan 8.280 nan 0.000 0.468 42 L N 2.696 124.042 121.223 0.205 0.000 2.362 42 L HA 0.556 4.878 4.340 -0.029 0.000 0.275 42 L C -1.069 175.800 176.870 -0.002 0.000 0.998 42 L CA -0.620 54.117 54.840 -0.171 0.000 0.820 42 L CB 1.919 43.777 42.059 -0.335 0.000 1.270 42 L HN 0.758 nan 8.230 nan 0.000 0.415 43 Q N 4.494 124.277 119.800 -0.029 0.000 2.339 43 Q HA 0.407 4.729 4.340 -0.029 0.000 0.268 43 Q C -1.171 174.825 176.000 -0.007 0.000 1.027 43 Q CA -0.625 55.212 55.803 0.056 0.000 0.759 43 Q CB 1.233 30.087 28.738 0.193 0.000 1.244 43 Q HN 0.657 nan 8.270 nan 0.000 0.464 44 K N 3.728 124.127 120.400 -0.003 0.000 2.118 44 K HA 0.414 4.717 4.320 -0.029 0.000 0.264 44 K C -2.323 174.290 176.600 0.022 0.000 1.000 44 K CA -1.819 54.471 56.287 0.006 0.000 0.929 44 K CB 0.791 33.299 32.500 0.014 0.000 1.021 44 K HN 0.474 nan 8.250 nan 0.000 0.463 45 P HA -0.027 nan 4.420 nan 0.000 0.267 45 P C 0.445 177.759 177.300 0.025 0.000 1.205 45 P CA 0.467 63.585 63.100 0.031 0.000 0.765 45 P CB 0.616 32.337 31.700 0.035 0.000 0.828 46 G N 1.950 110.763 108.800 0.022 0.000 2.179 46 G HA2 -0.233 3.710 3.960 -0.029 0.000 0.260 46 G HA3 -0.233 3.710 3.960 -0.029 0.000 0.260 46 G C 0.020 174.926 174.900 0.011 0.000 0.977 46 G CA 0.065 45.174 45.100 0.015 0.000 0.641 46 G HN 0.618 nan 8.290 nan 0.000 0.533 47 Q N -0.206 119.601 119.800 0.013 0.000 2.495 47 Q HA 0.706 5.029 4.340 -0.029 0.000 0.283 47 Q C 0.221 176.222 176.000 0.002 0.000 1.097 47 Q CA -0.258 55.551 55.803 0.010 0.000 0.836 47 Q CB 1.734 30.483 28.738 0.018 0.000 1.426 47 Q HN 0.507 nan 8.270 nan 0.000 0.459 48 S N -0.275 115.424 115.700 -0.002 0.000 2.654 48 S HA 0.580 5.033 4.470 -0.029 0.000 0.283 48 S C -2.540 172.061 174.600 0.002 0.000 1.180 48 S CA -1.513 56.673 58.200 -0.023 0.000 1.021 48 S CB 0.657 63.837 63.200 -0.034 0.000 1.018 48 S HN 0.254 nan 8.310 nan 0.000 0.532 49 P HA 0.216 nan 4.420 nan 0.000 0.264 49 P C -0.872 176.515 177.300 0.145 0.000 1.183 49 P CA 0.052 63.181 63.100 0.048 0.000 0.763 49 P CB 0.217 31.821 31.700 -0.160 0.000 0.807 50 K N 1.340 121.868 120.400 0.213 0.000 2.378 50 K HA 0.473 4.776 4.320 -0.029 0.000 0.252 50 K C -0.790 175.926 176.600 0.193 0.000 0.931 50 K CA -1.119 55.272 56.287 0.173 0.000 0.794 50 K CB 2.216 34.780 32.500 0.106 0.000 1.181 50 K HN 0.228 nan 8.250 nan 0.000 0.425 51 V N 4.573 124.525 119.914 0.064 0.000 2.649 51 V HA 0.209 4.311 4.120 -0.029 0.000 0.292 51 V C 0.258 176.361 176.094 0.014 0.000 1.055 51 V CA 0.116 62.339 62.300 -0.127 0.000 1.023 51 V CB 0.507 32.107 31.823 -0.372 0.000 0.992 51 V HN 0.802 nan 8.190 nan 0.000 0.480 52 L N 5.102 126.333 121.223 0.014 0.000 2.349 52 L HA 0.413 4.735 4.340 -0.029 0.000 0.200 52 L C 0.080 177.032 176.870 0.136 0.000 1.064 52 L CA 0.297 55.160 54.840 0.038 0.000 0.821 52 L CB 0.115 42.121 42.059 -0.088 0.000 1.027 52 L HN 0.459 nan 8.230 nan 0.000 0.476 53 I N -0.165 120.490 120.570 0.142 0.000 2.545 53 I HA 0.299 4.451 4.170 -0.029 0.000 0.292 53 I C -0.933 175.253 176.117 0.115 0.000 1.040 53 I CA -0.892 60.494 61.300 0.143 0.000 1.068 53 I CB 1.413 39.550 38.000 0.229 0.000 1.251 53 I HN 0.024 nan 8.210 nan 0.000 0.424 54 Y N 2.645 122.952 120.300 0.012 0.000 2.512 54 Y HA 0.586 5.119 4.550 -0.029 0.000 0.348 54 Y C 0.222 176.103 175.900 -0.032 0.000 0.990 54 Y CA -1.589 56.473 58.100 -0.062 0.000 1.033 54 Y CB 1.438 39.846 38.460 -0.087 0.000 1.259 54 Y HN 0.591 nan 8.280 nan 0.000 0.461 55 K N 2.870 123.280 120.400 0.016 0.000 3.077 55 K HA -0.233 4.069 4.320 -0.029 0.000 0.264 55 K C 0.204 176.748 176.600 -0.093 0.000 1.008 55 K CA 0.814 57.057 56.287 -0.073 0.000 0.740 55 K CB -1.697 30.776 32.500 -0.045 0.000 1.273 55 K HN 0.949 nan 8.250 nan 0.000 0.477 56 V N -3.697 116.194 119.914 -0.038 0.000 0.466 56 V HA -0.423 3.680 4.120 -0.029 0.000 0.092 56 V C 0.988 177.146 176.094 0.106 0.000 2.464 56 V CA 2.485 64.840 62.300 0.092 0.000 3.676 56 V CB -1.415 30.512 31.823 0.172 0.000 0.954 56 V HN 0.823 nan 8.190 nan 0.000 1.001 57 S N -1.369 114.323 115.700 -0.014 0.000 2.993 57 S HA 0.299 4.752 4.470 -0.029 0.000 0.257 57 S C -0.080 174.444 174.600 -0.127 0.000 0.997 57 S CA -0.093 58.086 58.200 -0.034 0.000 1.191 57 S CB 0.098 63.293 63.200 -0.009 0.000 1.143 57 S HN 0.672 nan 8.310 nan 0.000 0.655 58 N N 2.838 121.353 118.700 -0.308 0.000 2.422 58 N HA 0.243 4.965 4.740 -0.029 0.000 0.266 58 N C -0.622 174.672 175.510 -0.361 0.000 1.007 58 N CA -0.275 52.495 53.050 -0.467 0.000 0.941 58 N CB 1.624 39.511 38.487 -0.999 0.000 1.115 58 N HN 0.399 nan 8.380 nan 0.000 0.492 59 R N 2.709 123.149 120.500 -0.100 0.000 2.265 59 R HA 0.148 4.470 4.340 -0.029 0.000 0.314 59 R C -0.333 176.088 176.300 0.201 0.000 1.053 59 R CA -0.477 55.660 56.100 0.062 0.000 0.931 59 R CB 0.330 30.670 30.300 0.067 0.000 1.024 59 R HN 0.309 nan 8.270 nan 0.000 0.457 60 F N 3.857 123.905 119.950 0.163 0.000 2.496 60 F HA 0.062 4.571 4.527 -0.030 0.000 0.344 60 F C 0.314 176.190 175.800 0.126 0.000 1.155 60 F CA -0.006 58.130 58.000 0.228 0.000 1.302 60 F CB 0.735 39.838 39.000 0.172 0.000 1.159 60 F HN 0.697 nan 8.300 nan 0.000 0.595 61 S N 3.649 118.896 115.700 -0.756 0.000 2.573 61 S HA 0.313 4.765 4.470 -0.029 0.000 0.297 61 S C 1.119 175.343 174.600 -0.626 0.000 1.280 61 S CA 0.095 57.902 58.200 -0.654 0.000 1.061 61 S CB 0.022 62.761 63.200 -0.767 0.000 0.812 61 S HN 2.125 nan 8.310 nan 0.000 0.500 62 G N 1.584 110.218 108.800 -0.277 0.000 2.184 62 G HA2 -0.245 3.697 3.960 -0.029 0.000 0.264 62 G HA3 -0.245 3.697 3.960 -0.029 0.000 0.264 62 G C 0.135 175.008 174.900 -0.045 0.000 0.975 62 G CA 0.092 45.106 45.100 -0.144 0.000 0.642 62 G HN 1.287 nan 8.290 nan 0.000 0.536 63 V N 2.413 122.317 119.914 -0.017 0.000 2.498 63 V HA 0.411 4.513 4.120 -0.029 0.000 0.279 63 V C -1.159 175.020 176.094 0.141 0.000 1.048 63 V CA -1.249 61.095 62.300 0.074 0.000 0.967 63 V CB 1.314 33.188 31.823 0.085 0.000 0.988 63 V HN 0.151 nan 8.190 nan 0.000 0.473 64 P HA 0.033 nan 4.420 nan 0.000 0.266 64 P C 0.142 177.570 177.300 0.213 0.000 1.193 64 P CA -0.106 63.127 63.100 0.221 0.000 0.770 64 P CB 0.380 32.239 31.700 0.264 0.000 0.836 65 D N 1.790 122.245 120.400 0.092 0.000 2.392 65 D HA -0.160 4.463 4.640 -0.029 0.000 0.228 65 D C 1.144 177.445 176.300 0.002 0.000 1.003 65 D CA 0.725 54.757 54.000 0.052 0.000 0.917 65 D CB -0.525 40.286 40.800 0.018 0.000 0.890 65 D HN 0.443 nan 8.370 nan 0.000 0.532 66 R N -0.646 119.813 120.500 -0.068 0.000 2.307 66 R HA 0.113 4.435 4.340 -0.029 0.000 0.199 66 R C -0.270 175.787 176.300 -0.404 0.000 1.000 66 R CA 0.111 56.057 56.100 -0.256 0.000 1.023 66 R CB -0.476 29.622 30.300 -0.337 0.000 0.908 66 R HN 0.057 nan 8.270 nan 0.000 0.473 67 F N 1.805 121.740 119.950 -0.025 0.000 2.410 67 F HA 0.370 4.879 4.527 -0.030 0.000 0.349 67 F C 0.350 176.112 175.800 -0.063 0.000 1.117 67 F CA -0.607 57.366 58.000 -0.045 0.000 1.104 67 F CB 1.773 40.776 39.000 0.006 0.000 1.122 67 F HN 0.029 nan 8.300 nan 0.000 0.483 68 S N 1.590 117.317 115.700 0.046 0.000 2.541 68 S HA 0.900 5.352 4.470 -0.029 0.000 0.271 68 S C -0.730 173.835 174.600 -0.060 0.000 1.133 68 S CA -0.788 57.413 58.200 0.002 0.000 0.876 68 S CB 1.703 64.889 63.200 -0.024 0.000 1.105 68 S HN 0.917 nan 8.310 nan 0.000 0.470 69 G N 0.539 109.323 108.800 -0.026 0.000 2.453 69 G HA2 0.752 4.695 3.960 -0.029 0.000 0.323 69 G HA3 0.752 4.695 3.960 -0.029 0.000 0.323 69 G C -0.609 174.325 174.900 0.058 0.000 1.198 69 G CA -0.434 44.661 45.100 -0.007 0.000 0.959 69 G HN 1.656 nan 8.290 nan 0.000 0.482 70 S N -0.611 115.154 115.700 0.108 0.000 2.625 70 S HA 0.952 5.404 4.470 -0.029 0.000 0.271 70 S C -0.150 174.544 174.600 0.156 0.000 1.161 70 S CA 0.238 58.496 58.200 0.097 0.000 0.820 70 S CB 1.718 64.933 63.200 0.025 0.000 1.137 70 S HN 2.633 nan 8.310 nan 0.000 0.470 71 G N 0.310 109.145 108.800 0.058 0.000 2.354 71 G HA2 0.446 4.389 3.960 -0.029 0.000 0.582 71 G HA3 0.446 4.389 3.960 -0.029 0.000 0.582 71 G C -1.001 173.781 174.900 -0.197 0.000 1.316 71 G CA -0.227 44.798 45.100 -0.125 0.000 0.995 71 G HN 1.846 nan 8.290 nan 0.000 0.573 72 S N -1.159 114.251 115.700 -0.483 0.000 2.547 72 S HA 0.873 5.326 4.470 -0.029 0.000 0.270 72 S C 0.956 175.290 174.600 -0.443 0.000 1.150 72 S CA 0.718 58.732 58.200 -0.309 0.000 0.850 72 S CB 1.240 64.366 63.200 -0.123 0.000 1.118 72 S HN 2.869 nan 8.310 nan 0.000 0.461 73 G N 1.951 110.667 108.800 -0.140 0.000 4.430 73 G HA2 -0.383 3.560 3.960 -0.029 0.000 0.332 73 G HA3 -0.383 3.560 3.960 -0.029 0.000 0.332 73 G C 0.804 175.754 174.900 0.083 0.000 1.338 73 G CA 1.813 46.906 45.100 -0.012 0.000 1.024 73 G HN 2.007 nan 8.290 nan 0.000 0.750 74 T N -3.033 111.460 114.554 -0.101 0.000 3.144 74 T HA 0.457 4.789 4.350 -0.029 0.000 0.290 74 T C -0.317 174.366 174.700 -0.028 0.000 0.966 74 T CA 0.971 63.147 62.100 0.127 0.000 0.907 74 T CB 0.921 69.860 68.868 0.119 0.000 1.152 74 T HN 0.474 nan 8.240 nan 0.000 0.532 75 D N 0.825 120.919 120.400 -0.509 0.000 2.471 75 D HA 0.543 5.166 4.640 -0.029 0.000 0.245 75 D C -1.434 174.472 176.300 -0.658 0.000 1.116 75 D CA -0.360 53.434 54.000 -0.344 0.000 0.853 75 D CB 1.077 41.756 40.800 -0.202 0.000 1.123 75 D HN 0.224 nan 8.370 nan 0.000 0.540 76 F N 0.542 120.579 119.950 0.145 0.000 2.563 76 F HA 0.494 5.004 4.527 -0.029 0.000 0.316 76 F C 0.526 176.527 175.800 0.335 0.000 1.076 76 F CA -0.667 57.478 58.000 0.243 0.000 0.921 76 F CB 2.371 41.530 39.000 0.265 0.000 1.209 76 F HN -0.107 nan 8.300 nan 0.000 0.462 77 T N 3.778 118.587 114.554 0.425 0.000 2.886 77 T HA 0.486 4.818 4.350 -0.029 0.000 0.292 77 T C -1.411 173.202 174.700 -0.144 0.000 1.012 77 T CA -0.589 61.596 62.100 0.142 0.000 0.982 77 T CB 1.734 70.624 68.868 0.036 0.000 1.018 77 T HN 0.496 nan 8.240 nan 0.000 0.451 78 L N 2.735 123.607 121.223 -0.586 0.000 2.334 78 L HA 0.700 5.023 4.340 -0.029 0.000 0.276 78 L C -0.892 175.698 176.870 -0.467 0.000 1.014 78 L CA -0.684 53.605 54.840 -0.919 0.000 0.815 78 L CB 1.471 42.410 42.059 -1.868 0.000 1.268 78 L HN 0.459 nan 8.230 nan 0.000 0.428 79 K N 4.666 124.872 120.400 -0.324 0.000 2.482 79 K HA 0.492 4.794 4.320 -0.029 0.000 0.251 79 K C -1.575 174.893 176.600 -0.221 0.000 0.936 79 K CA -0.632 55.519 56.287 -0.227 0.000 0.791 79 K CB 2.163 34.566 32.500 -0.161 0.000 1.213 79 K HN 0.440 nan 8.250 nan 0.000 0.428 80 I N 2.031 122.448 120.570 -0.256 0.000 2.433 80 I HA 0.127 4.280 4.170 -0.029 0.000 0.292 80 I C 1.347 177.304 176.117 -0.267 0.000 1.001 80 I CA -0.052 61.029 61.300 -0.365 0.000 1.119 80 I CB 1.999 39.763 38.000 -0.393 0.000 1.289 80 I HN 0.639 nan 8.210 nan 0.000 0.438 81 S N 4.575 120.117 115.700 -0.263 0.000 2.425 81 S HA 0.079 4.532 4.470 -0.029 0.000 0.225 81 S C 0.948 175.458 174.600 -0.149 0.000 1.024 81 S CA 0.198 58.294 58.200 -0.175 0.000 0.951 81 S CB -0.026 63.084 63.200 -0.150 0.000 0.796 81 S HN 0.631 nan 8.310 nan 0.000 0.498 82 R N 1.029 121.425 120.500 -0.174 0.000 2.810 82 R HA 0.456 4.778 4.340 -0.029 0.000 0.280 82 R C -1.831 174.386 176.300 -0.138 0.000 1.517 82 R CA -0.386 55.637 56.100 -0.128 0.000 1.063 82 R CB 0.495 30.736 30.300 -0.098 0.000 1.275 82 R HN 0.041 nan 8.270 nan 0.000 0.464 83 V N 4.473 124.321 119.914 -0.110 0.000 2.540 83 V HA 0.159 4.261 4.120 -0.029 0.000 0.297 83 V C 0.430 176.504 176.094 -0.034 0.000 1.024 83 V CA 0.395 62.652 62.300 -0.072 0.000 1.105 83 V CB 0.646 32.445 31.823 -0.040 0.000 0.938 83 V HN 0.699 nan 8.190 nan 0.000 0.482 84 E N 2.689 122.885 120.200 -0.007 0.000 2.299 84 E HA 0.585 4.917 4.350 -0.029 0.000 0.260 84 E C 0.964 177.593 176.600 0.049 0.000 0.944 84 E CA -0.208 56.202 56.400 0.018 0.000 0.815 84 E CB 2.022 31.739 29.700 0.028 0.000 1.252 84 E HN 0.527 nan 8.360 nan 0.000 0.418 85 A N 1.475 124.322 122.820 0.044 0.000 1.865 85 A HA -0.232 4.070 4.320 -0.029 0.000 0.217 85 A C 1.536 179.164 177.584 0.074 0.000 1.191 85 A CA 2.132 54.199 52.037 0.049 0.000 0.623 85 A CB -0.610 18.409 19.000 0.032 0.000 0.826 85 A HN 0.570 nan 8.150 nan 0.000 0.444 86 E N 1.040 121.290 120.200 0.082 0.000 2.463 86 E HA -0.127 4.205 4.350 -0.029 0.000 0.201 86 E C 0.333 177.025 176.600 0.153 0.000 1.045 86 E CA 1.246 57.707 56.400 0.100 0.000 0.872 86 E CB -0.782 28.972 29.700 0.090 0.000 0.797 86 E HN 0.581 nan 8.360 nan 0.000 0.538 87 D N 0.338 120.853 120.400 0.191 0.000 2.348 87 D HA 0.076 4.699 4.640 -0.029 0.000 0.211 87 D C 0.256 176.732 176.300 0.292 0.000 0.998 87 D CA 0.101 54.290 54.000 0.316 0.000 0.873 87 D CB 0.089 41.097 40.800 0.346 0.000 0.925 87 D HN 0.263 nan 8.370 nan 0.000 0.524 88 L N 0.435 121.768 121.223 0.183 0.000 2.410 88 L HA 0.465 4.787 4.340 -0.029 0.000 0.273 88 L C 1.230 178.164 176.870 0.107 0.000 1.152 88 L CA 0.072 55.011 54.840 0.165 0.000 0.855 88 L CB 1.091 43.215 42.059 0.108 0.000 1.129 88 L HN 0.023 nan 8.230 nan 0.000 0.463 89 G N 2.189 111.053 108.800 0.106 0.000 2.392 89 G HA2 0.365 4.308 3.960 -0.029 0.000 0.260 89 G HA3 0.365 4.308 3.960 -0.029 0.000 0.260 89 G C -1.774 173.117 174.900 -0.015 0.000 1.226 89 G CA -0.570 44.526 45.100 -0.007 0.000 0.913 89 G HN 0.271 nan 8.290 nan 0.000 0.483 90 V N 0.727 120.553 119.914 -0.147 0.000 2.448 90 V HA 0.626 4.729 4.120 -0.029 0.000 0.295 90 V C -1.335 174.508 176.094 -0.417 0.000 1.025 90 V CA -0.604 61.570 62.300 -0.211 0.000 0.859 90 V CB 1.131 32.824 31.823 -0.216 0.000 0.988 90 V HN 0.555 nan 8.190 nan 0.000 0.431 91 Y N 4.081 124.260 120.300 -0.201 0.000 2.352 91 Y HA 0.702 5.235 4.550 -0.029 0.000 0.339 91 Y C -0.396 175.401 175.900 -0.171 0.000 0.992 91 Y CA -0.664 57.442 58.100 0.009 0.000 1.100 91 Y CB 1.636 40.210 38.460 0.191 0.000 1.192 91 Y HN 0.501 nan 8.280 nan 0.000 0.458 92 F N 2.142 122.355 119.950 0.438 0.000 2.508 92 F HA 0.612 5.121 4.527 -0.030 0.000 0.325 92 F C 0.073 176.016 175.800 0.239 0.000 1.090 92 F CA -1.272 56.926 58.000 0.329 0.000 0.945 92 F CB 1.231 40.409 39.000 0.297 0.000 1.156 92 F HN 0.565 nan 8.300 nan 0.000 0.463 93 c N 0.433 119.092 118.600 0.098 0.000 2.401 93 c HA 0.935 5.488 4.570 -0.029 0.000 0.356 93 c C -0.064 173.945 174.090 -0.136 0.000 1.192 93 c CA -0.926 55.105 56.329 -0.497 0.000 2.028 93 c CB 1.045 42.874 42.510 -1.135 0.000 2.344 93 c HN 0.896 nan 8.230 nan 0.000 0.525 94 S N 1.027 116.553 115.700 -0.290 0.000 2.533 94 S HA 0.641 5.093 4.470 -0.029 0.000 0.271 94 S C -1.301 173.029 174.600 -0.450 0.000 1.143 94 S CA -0.392 57.592 58.200 -0.361 0.000 0.891 94 S CB 1.594 64.523 63.200 -0.450 0.000 1.105 94 S HN 1.158 nan 8.310 nan 0.000 0.468 95 Q N 1.838 121.379 119.800 -0.431 0.000 2.266 95 Q HA 0.789 5.112 4.340 -0.029 0.000 0.261 95 Q C -0.201 175.465 176.000 -0.556 0.000 0.985 95 Q CA -0.544 55.008 55.803 -0.418 0.000 0.873 95 Q CB 1.662 30.239 28.738 -0.268 0.000 1.306 95 Q HN 0.666 nan 8.270 nan 0.000 0.447 96 S N -0.382 114.886 115.700 -0.720 0.000 3.021 96 S HA 0.193 4.645 4.470 -0.029 0.000 0.252 96 S C 0.195 174.230 174.600 -0.942 0.000 0.996 96 S CA -0.224 57.145 58.200 -1.385 0.000 1.084 96 S CB 0.158 62.051 63.200 -2.179 0.000 1.021 96 S HN 0.604 nan 8.310 nan 0.000 0.566 97 T N 1.707 115.942 114.554 -0.533 0.000 2.939 97 T HA 0.154 4.486 4.350 -0.029 0.000 0.254 97 T C -0.048 174.361 174.700 -0.486 0.000 1.041 97 T CA 1.025 62.840 62.100 -0.474 0.000 1.142 97 T CB -0.164 68.481 68.868 -0.372 0.000 0.874 97 T HN 0.647 nan 8.240 nan 0.000 0.452 98 H N -0.033 119.039 119.070 0.003 0.000 2.469 98 H HA 0.568 5.107 4.556 -0.029 0.000 0.342 98 H C -0.739 174.697 175.328 0.181 0.000 1.115 98 H CA -0.863 55.242 56.048 0.095 0.000 1.204 98 H CB 1.350 31.155 29.762 0.073 0.000 1.492 98 H HN -0.059 nan 8.280 nan 0.000 0.499 99 V N 4.949 125.029 119.914 0.275 0.000 2.546 99 V HA 0.195 4.297 4.120 -0.029 0.000 0.284 99 V C -1.588 174.587 176.094 0.136 0.000 1.050 99 V CA -1.367 61.044 62.300 0.185 0.000 0.981 99 V CB 0.807 32.659 31.823 0.048 0.000 0.990 99 V HN 0.767 nan 8.190 nan 0.000 0.474 100 P HA 0.251 nan 4.420 nan 0.000 0.281 100 P C -0.890 176.546 177.300 0.226 0.000 1.249 100 P CA -0.713 62.439 63.100 0.085 0.000 0.810 100 P CB 0.624 32.349 31.700 0.042 0.000 1.008 101 W N 0.545 121.808 121.300 -0.062 0.000 2.170 101 W HA 0.321 4.963 4.660 -0.030 0.000 0.342 101 W C 0.672 177.118 176.519 -0.123 0.000 1.294 101 W CA 0.277 57.537 57.345 -0.142 0.000 1.246 101 W CB -0.479 28.860 29.460 -0.202 0.000 1.156 101 W HN 0.202 nan 8.180 nan 0.000 0.572 102 T N 2.297 116.844 114.554 -0.012 0.000 2.896 102 T HA 0.705 5.038 4.350 -0.029 0.000 0.297 102 T C -1.488 173.090 174.700 -0.205 0.000 1.108 102 T CA -0.476 61.623 62.100 -0.002 0.000 1.004 102 T CB 1.102 69.995 68.868 0.042 0.000 1.159 102 T HN -0.008 nan 8.240 nan 0.000 0.499 103 F N 0.017 119.975 119.950 0.013 0.000 2.603 103 F HA 0.708 5.218 4.527 -0.028 0.000 0.317 103 F C 0.822 176.657 175.800 0.058 0.000 1.066 103 F CA -1.111 56.896 58.000 0.012 0.000 0.941 103 F CB 1.325 40.292 39.000 -0.056 0.000 1.291 103 F HN 0.672 nan 8.300 nan 0.000 0.472 104 G N -0.254 108.733 108.800 0.312 0.000 2.528 104 G HA2 0.428 4.370 3.960 -0.029 0.000 0.289 104 G HA3 0.428 4.370 3.960 -0.029 0.000 0.289 104 G C 0.886 175.972 174.900 0.311 0.000 1.192 104 G CA -0.285 44.952 45.100 0.229 0.000 0.921 104 G HN 0.955 nan 8.290 nan 0.000 0.512 105 G N -1.191 107.733 108.800 0.206 0.000 2.471 105 G HA2 0.430 4.372 3.960 -0.029 0.000 0.219 105 G HA3 0.430 4.372 3.960 -0.029 0.000 0.219 105 G C 1.001 175.989 174.900 0.148 0.000 1.125 105 G CA 1.079 46.290 45.100 0.184 0.000 0.775 105 G HN 2.001 nan 8.290 nan 0.000 0.548 106 G N -2.536 106.276 108.800 0.020 0.000 2.587 106 G HA2 0.264 4.206 3.960 -0.029 0.000 0.686 106 G HA3 0.264 4.206 3.960 -0.029 0.000 0.686 106 G C -0.742 174.095 174.900 -0.107 0.000 1.236 106 G CA -0.353 44.539 45.100 -0.347 0.000 0.820 106 G HN 0.623 nan 8.290 nan 0.000 0.645 107 T N 1.116 115.616 114.554 -0.089 0.000 2.937 107 T HA 0.563 4.895 4.350 -0.029 0.000 0.297 107 T C -0.004 174.733 174.700 0.061 0.000 0.991 107 T CA -0.577 61.546 62.100 0.038 0.000 0.990 107 T CB 1.755 70.693 68.868 0.116 0.000 0.991 107 T HN 0.707 nan 8.240 nan 0.000 0.440 108 K N 2.533 122.966 120.400 0.055 0.000 2.130 108 K HA 0.622 4.924 4.320 -0.029 0.000 0.268 108 K C -1.030 175.655 176.600 0.142 0.000 0.983 108 K CA -0.793 55.549 56.287 0.091 0.000 0.893 108 K CB 0.735 33.275 32.500 0.067 0.000 1.066 108 K HN 0.280 nan 8.250 nan 0.000 0.450 109 L N 4.675 126.017 121.223 0.198 0.000 2.265 109 L HA 0.318 4.641 4.340 -0.029 0.000 0.289 109 L C -0.852 176.114 176.870 0.159 0.000 1.033 109 L CA 0.315 55.267 54.840 0.185 0.000 0.814 109 L CB 0.844 43.066 42.059 0.272 0.000 1.203 109 L HN 0.776 nan 8.230 nan 0.000 0.423 110 E N 3.712 124.000 120.200 0.147 0.000 2.416 110 E HA 0.537 4.869 4.350 -0.029 0.000 0.273 110 E C -0.934 175.742 176.600 0.128 0.000 0.935 110 E CA -1.024 55.468 56.400 0.153 0.000 0.784 110 E CB 1.675 31.517 29.700 0.238 0.000 1.301 110 E HN 0.327 nan 8.360 nan 0.000 0.454 111 I N 1.352 121.974 120.570 0.087 0.000 2.575 111 I HA 0.112 4.264 4.170 -0.029 0.000 0.285 111 I C 0.535 176.669 176.117 0.028 0.000 1.085 111 I CA -0.108 61.212 61.300 0.032 0.000 1.403 111 I CB 0.635 38.620 38.000 -0.024 0.000 1.409 111 I HN 0.390 nan 8.210 nan 0.000 0.557 112 K N 6.654 127.048 120.400 -0.011 0.000 2.143 112 K HA 0.611 4.913 4.320 -0.029 0.000 0.272 112 K C -0.648 175.824 176.600 -0.213 0.000 1.001 112 K CA -0.545 55.715 56.287 -0.045 0.000 0.915 112 K CB 1.039 33.557 32.500 0.029 0.000 1.047 112 K HN 0.745 nan 8.250 nan 0.000 0.458 113 R N 0.845 121.079 120.500 -0.443 0.000 2.733 113 R HA 0.543 4.865 4.340 -0.029 0.000 0.272 113 R C -1.524 174.561 176.300 -0.359 0.000 1.029 113 R CA -1.016 54.823 56.100 -0.435 0.000 0.888 113 R CB 0.603 30.594 30.300 -0.515 0.000 1.251 113 R HN 0.473 nan 8.270 nan 0.000 0.464 114 A N 1.047 123.763 122.820 -0.173 0.000 2.407 114 A HA 0.265 4.568 4.320 -0.029 0.000 0.248 114 A C -0.594 177.041 177.584 0.085 0.000 1.082 114 A CA -0.253 51.771 52.037 -0.023 0.000 0.785 114 A CB -0.077 18.922 19.000 -0.001 0.000 1.020 114 A HN 0.668 nan 8.150 nan 0.000 0.489 115 D N 0.423 120.949 120.400 0.210 0.000 2.449 115 D HA 0.426 5.048 4.640 -0.029 0.000 0.236 115 D C 0.090 176.552 176.300 0.269 0.000 1.149 115 D CA 1.480 55.680 54.000 0.333 0.000 0.878 115 D CB 0.835 41.776 40.800 0.235 0.000 1.198 115 D HN 0.754 nan 8.370 nan 0.000 0.446 116 A N 0.972 124.011 122.820 0.365 0.000 2.402 116 A HA 0.657 4.960 4.320 -0.029 0.000 0.291 116 A C -0.371 177.422 177.584 0.348 0.000 1.051 116 A CA -0.690 51.517 52.037 0.284 0.000 0.716 116 A CB 1.328 20.461 19.000 0.221 0.000 1.223 116 A HN 0.554 nan 8.150 nan 0.000 0.425 117 A N 3.666 126.641 122.820 0.258 0.000 2.386 117 A HA 0.716 5.018 4.320 -0.029 0.000 0.248 117 A C -2.344 175.315 177.584 0.124 0.000 1.082 117 A CA -1.162 50.996 52.037 0.203 0.000 0.789 117 A CB -0.440 18.653 19.000 0.154 0.000 1.025 117 A HN 0.561 nan 8.150 nan 0.000 0.490 118 P HA 0.241 nan 4.420 nan 0.000 0.275 118 P C -0.498 176.828 177.300 0.045 0.000 1.228 118 P CA 0.046 63.171 63.100 0.042 0.000 0.786 118 P CB 0.542 32.106 31.700 -0.227 0.000 0.927 119 T N 1.896 116.502 114.554 0.087 0.000 2.781 119 T HA 0.301 4.634 4.350 -0.029 0.000 0.305 119 T C 0.017 174.759 174.700 0.069 0.000 1.001 119 T CA -0.327 61.814 62.100 0.068 0.000 0.950 119 T CB 0.084 69.000 68.868 0.080 0.000 0.955 119 T HN 0.047 nan 8.240 nan 0.000 0.471 120 V N 3.812 123.742 119.914 0.027 0.000 2.407 120 V HA 0.471 4.574 4.120 -0.029 0.000 0.278 120 V C 0.247 176.346 176.094 0.008 0.000 1.037 120 V CA -0.577 61.729 62.300 0.011 0.000 0.900 120 V CB 1.403 33.195 31.823 -0.052 0.000 0.983 120 V HN 0.870 nan 8.190 nan 0.000 0.459 121 S N 5.263 120.987 115.700 0.041 0.000 2.502 121 S HA 0.689 5.142 4.470 -0.029 0.000 0.304 121 S C -0.534 173.950 174.600 -0.192 0.000 1.097 121 S CA -0.407 57.745 58.200 -0.080 0.000 1.045 121 S CB 1.807 65.031 63.200 0.040 0.000 1.019 121 S HN 0.678 nan 8.310 nan 0.000 0.481 122 I N 2.842 123.193 120.570 -0.365 0.000 2.493 122 I HA 0.623 4.775 4.170 -0.029 0.000 0.298 122 I C -1.849 173.967 176.117 -0.502 0.000 0.998 122 I CA -1.050 60.129 61.300 -0.203 0.000 1.137 122 I CB 0.888 38.928 38.000 0.068 0.000 1.310 122 I HN 0.545 nan 8.210 nan 0.000 0.445 123 F N 7.114 127.048 119.950 -0.026 0.000 2.539 123 F HA 0.512 5.041 4.527 0.003 0.000 0.328 123 F C -2.322 173.334 175.800 -0.241 0.000 1.148 123 F CA -2.046 55.867 58.000 -0.145 0.000 0.940 123 F CB 1.278 40.203 39.000 -0.126 0.000 1.194 123 F HN 0.257 nan 8.300 nan 0.000 0.438 124 P HA 0.174 nan 4.420 nan 0.000 0.272 124 P C -2.471 174.686 177.300 -0.238 0.000 1.240 124 P CA -1.015 61.778 63.100 -0.512 0.000 0.791 124 P CB -0.011 31.239 31.700 -0.750 0.000 0.978 125 P HA 0.008 nan 4.420 nan 0.000 0.267 125 P C -0.173 177.021 177.300 -0.178 0.000 1.200 125 P CA 0.167 63.093 63.100 -0.290 0.000 0.772 125 P CB 0.107 31.509 31.700 -0.496 0.000 0.855 126 S N 0.419 116.040 115.700 -0.131 0.000 2.617 126 S HA 0.190 4.643 4.470 -0.029 0.000 0.269 126 S C 1.344 175.903 174.600 -0.068 0.000 1.292 126 S CA -0.330 57.822 58.200 -0.080 0.000 1.010 126 S CB 0.673 63.832 63.200 -0.067 0.000 0.944 126 S HN 0.311 nan 8.310 nan 0.000 0.536 127 S N 1.225 116.902 115.700 -0.039 0.000 2.382 127 S HA -0.097 4.355 4.470 -0.029 0.000 0.228 127 S C 1.704 176.288 174.600 -0.027 0.000 1.027 127 S CA 1.571 59.757 58.200 -0.023 0.000 0.991 127 S CB -0.620 62.574 63.200 -0.009 0.000 0.823 127 S HN 0.825 nan 8.310 nan 0.000 0.469 128 E N 1.394 121.574 120.200 -0.033 0.000 2.118 128 E HA -0.173 4.159 4.350 -0.029 0.000 0.195 128 E C 1.989 178.565 176.600 -0.040 0.000 0.992 128 E CA 1.007 57.388 56.400 -0.031 0.000 0.804 128 E CB -0.412 29.269 29.700 -0.031 0.000 0.741 128 E HN 0.638 nan 8.360 nan 0.000 0.458 129 Q N 0.153 119.918 119.800 -0.058 0.000 2.096 129 Q HA -0.037 4.286 4.340 -0.029 0.000 0.197 129 Q C 2.098 178.057 176.000 -0.067 0.000 0.964 129 Q CA 0.671 56.431 55.803 -0.071 0.000 0.838 129 Q CB -0.046 28.632 28.738 -0.099 0.000 0.906 129 Q HN 0.298 nan 8.270 nan 0.000 0.444 130 L N 0.309 121.492 121.223 -0.067 0.000 2.131 130 L HA -0.161 4.161 4.340 -0.029 0.000 0.210 130 L C 2.341 179.203 176.870 -0.014 0.000 1.092 130 L CA 1.323 56.138 54.840 -0.042 0.000 0.759 130 L CB -0.388 41.659 42.059 -0.020 0.000 0.903 130 L HN 0.257 nan 8.230 nan 0.000 0.435 131 T N -1.153 113.391 114.554 -0.016 0.000 2.897 131 T HA -0.131 4.201 4.350 -0.029 0.000 0.271 131 T C 1.805 176.499 174.700 -0.011 0.000 1.084 131 T CA 1.540 63.635 62.100 -0.009 0.000 1.123 131 T CB -0.032 68.830 68.868 -0.011 0.000 0.865 131 T HN 0.334 nan 8.240 nan 0.000 0.496 132 S N -0.528 115.160 115.700 -0.019 0.000 2.535 132 S HA 0.400 4.853 4.470 -0.029 0.000 0.214 132 S C 1.618 176.208 174.600 -0.017 0.000 0.980 132 S CA 0.321 58.509 58.200 -0.019 0.000 0.907 132 S CB 0.631 63.815 63.200 -0.027 0.000 0.790 132 S HN 0.651 nan 8.310 nan 0.000 0.510 133 G N 1.045 109.836 108.800 -0.014 0.000 2.132 133 G HA2 -0.073 3.869 3.960 -0.029 0.000 0.234 133 G HA3 -0.073 3.869 3.960 -0.029 0.000 0.234 133 G C 0.131 175.020 174.900 -0.017 0.000 0.989 133 G CA -0.270 44.826 45.100 -0.007 0.000 0.676 133 G HN 0.868 nan 8.290 nan 0.000 0.522 134 G N -1.298 107.477 108.800 -0.041 0.000 2.569 134 G HA2 0.955 4.898 3.960 -0.029 0.000 0.300 134 G HA3 0.955 4.898 3.960 -0.029 0.000 0.300 134 G C -0.564 174.264 174.900 -0.120 0.000 1.269 134 G CA -0.119 44.941 45.100 -0.066 0.000 0.959 134 G HN 1.723 nan 8.290 nan 0.000 0.478 135 A N 0.410 123.129 122.820 -0.168 0.000 2.530 135 A HA 0.711 5.013 4.320 -0.029 0.000 0.279 135 A C -0.467 176.930 177.584 -0.312 0.000 1.109 135 A CA -0.422 51.416 52.037 -0.331 0.000 0.763 135 A CB 1.263 19.995 19.000 -0.447 0.000 1.257 135 A HN 0.742 nan 8.150 nan 0.000 0.424 136 S N 1.070 116.596 115.700 -0.290 0.000 2.449 136 S HA 0.575 5.028 4.470 -0.029 0.000 0.310 136 S C -0.224 174.223 174.600 -0.255 0.000 1.096 136 S CA -0.435 57.615 58.200 -0.250 0.000 1.095 136 S CB 1.355 64.447 63.200 -0.181 0.000 1.007 136 S HN 0.652 nan 8.310 nan 0.000 0.474 137 V N 4.466 124.211 119.914 -0.282 0.000 2.370 137 V HA 0.480 4.582 4.120 -0.029 0.000 0.283 137 V C -0.200 175.840 176.094 -0.090 0.000 1.023 137 V CA -0.645 61.563 62.300 -0.155 0.000 0.857 137 V CB 1.352 33.092 31.823 -0.138 0.000 0.985 137 V HN 0.648 nan 8.190 nan 0.000 0.443 138 V N 3.658 123.630 119.914 0.097 0.000 2.513 138 V HA 0.540 4.642 4.120 -0.029 0.000 0.299 138 V C -0.229 176.003 176.094 0.230 0.000 1.035 138 V CA -0.498 61.859 62.300 0.095 0.000 0.889 138 V CB 1.802 33.515 31.823 -0.183 0.000 0.988 138 V HN 0.990 nan 8.190 nan 0.000 0.440 139 c N 5.894 124.552 118.600 0.097 0.000 2.446 139 c HA 0.737 5.289 4.570 -0.029 0.000 0.329 139 c C -0.986 173.039 174.090 -0.108 0.000 1.166 139 c CA -0.631 55.697 56.329 -0.002 0.000 1.341 139 c CB -0.034 42.413 42.510 -0.106 0.000 1.970 139 c HN 0.688 nan 8.230 nan 0.000 0.452 140 F N 5.530 125.586 119.950 0.176 0.000 2.421 140 F HA 0.705 5.209 4.527 -0.039 0.000 0.337 140 F C 0.000 175.829 175.800 0.048 0.000 1.105 140 F CA -0.994 57.077 58.000 0.119 0.000 1.049 140 F CB 1.322 40.425 39.000 0.171 0.000 1.139 140 F HN 0.275 nan 8.300 nan 0.000 0.479 141 L N 3.861 125.222 121.223 0.229 0.000 2.384 141 L HA 0.381 4.703 4.340 -0.029 0.000 0.261 141 L C -0.702 176.348 176.870 0.301 0.000 1.024 141 L CA -0.128 54.784 54.840 0.119 0.000 0.899 141 L CB 0.619 42.622 42.059 -0.094 0.000 1.243 141 L HN 0.543 nan 8.230 nan 0.000 0.449 142 N N 1.895 120.750 118.700 0.258 0.000 2.466 142 N HA 0.399 5.122 4.740 -0.029 0.000 0.294 142 N C -0.403 175.244 175.510 0.228 0.000 1.129 142 N CA -0.908 52.276 53.050 0.222 0.000 0.931 142 N CB 0.745 39.297 38.487 0.108 0.000 1.193 142 N HN 0.416 nan 8.380 nan 0.000 0.500 143 N N 0.877 119.635 118.700 0.097 0.000 2.688 143 N HA -0.196 4.526 4.740 -0.029 0.000 0.258 143 N C -1.227 174.351 175.510 0.112 0.000 1.016 143 N CA 0.867 53.936 53.050 0.033 0.000 0.747 143 N CB -1.259 37.252 38.487 0.040 0.000 0.895 143 N HN 0.384 nan 8.380 nan 0.000 0.543 144 F N -1.057 118.964 119.950 0.119 0.000 2.509 144 F HA 0.827 5.335 4.527 -0.032 0.000 0.334 144 F C -0.246 175.757 175.800 0.338 0.000 1.060 144 F CA -1.385 56.684 58.000 0.115 0.000 0.997 144 F CB 1.043 39.953 39.000 -0.151 0.000 1.271 144 F HN 0.046 nan 8.300 nan 0.000 0.488 145 Y N 1.488 122.068 120.300 0.467 0.000 2.409 145 Y HA 0.402 4.934 4.550 -0.031 0.000 0.321 145 Y C -3.020 173.173 175.900 0.488 0.000 1.209 145 Y CA -2.105 56.249 58.100 0.423 0.000 1.086 145 Y CB 2.009 40.612 38.460 0.240 0.000 1.320 145 Y HN 0.536 nan 8.280 nan 0.000 0.440 146 P HA 0.071 nan 4.420 nan 0.000 0.277 146 P C -0.068 177.230 177.300 -0.002 0.000 1.276 146 P CA -0.097 62.627 63.100 -0.628 0.000 0.788 146 P CB 1.009 32.438 31.700 -0.451 0.000 1.114 147 K N -0.024 120.217 120.400 -0.266 0.000 2.148 147 K HA -0.082 4.220 4.320 -0.029 0.000 0.204 147 K C -0.326 176.389 176.600 0.190 0.000 1.050 147 K CA 1.148 57.301 56.287 -0.224 0.000 0.942 147 K CB -1.595 30.276 32.500 -1.049 0.000 0.724 147 K HN 0.319 nan 8.250 nan 0.000 0.446 148 D N 1.751 122.180 120.400 0.050 0.000 2.531 148 D HA 0.189 4.812 4.640 -0.029 0.000 0.239 148 D C -0.135 176.290 176.300 0.209 0.000 1.144 148 D CA 0.679 54.724 54.000 0.074 0.000 0.869 148 D CB 0.440 41.235 40.800 -0.009 0.000 1.160 148 D HN 0.321 nan 8.370 nan 0.000 0.484 149 I N 1.385 122.062 120.570 0.179 0.000 2.842 149 I HA 0.245 4.398 4.170 -0.029 0.000 0.296 149 I C -2.007 174.172 176.117 0.104 0.000 1.538 149 I CA -0.743 60.619 61.300 0.104 0.000 0.994 149 I CB 1.851 39.776 38.000 -0.125 0.000 1.372 149 I HN 0.293 nan 8.210 nan 0.000 0.478 150 N N 5.117 123.834 118.700 0.029 0.000 2.238 150 N HA 0.637 5.360 4.740 -0.029 0.000 0.302 150 N C -2.020 173.463 175.510 -0.045 0.000 1.072 150 N CA -0.268 52.801 53.050 0.032 0.000 0.792 150 N CB 2.732 41.237 38.487 0.031 0.000 1.425 150 N HN 0.352 nan 8.380 nan 0.000 0.478 151 V N 3.212 123.094 119.914 -0.053 0.000 2.531 151 V HA 0.479 4.582 4.120 -0.029 0.000 0.301 151 V C -0.303 175.716 176.094 -0.125 0.000 1.034 151 V CA -0.733 61.475 62.300 -0.154 0.000 0.865 151 V CB 1.807 33.503 31.823 -0.212 0.000 0.995 151 V HN 0.515 nan 8.190 nan 0.000 0.424 152 K N 3.173 123.459 120.400 -0.190 0.000 2.324 152 K HA 0.444 4.746 4.320 -0.029 0.000 0.253 152 K C -1.566 174.931 176.600 -0.172 0.000 0.932 152 K CA -0.439 55.789 56.287 -0.098 0.000 0.799 152 K CB 2.671 35.141 32.500 -0.052 0.000 1.154 152 K HN 0.624 nan 8.250 nan 0.000 0.425 153 W N 2.432 123.724 121.300 -0.012 0.000 2.391 153 W HA 0.341 4.980 4.660 -0.035 0.000 0.311 153 W C 0.181 176.682 176.519 -0.030 0.000 1.087 153 W CA -0.492 56.848 57.345 -0.009 0.000 1.209 153 W CB 1.262 30.727 29.460 0.008 0.000 1.273 153 W HN 0.176 nan 8.180 nan 0.000 0.482 154 K N 4.348 124.864 120.400 0.193 0.000 2.397 154 K HA 0.574 4.877 4.320 -0.029 0.000 0.253 154 K C -0.973 175.620 176.600 -0.012 0.000 0.932 154 K CA -0.811 55.506 56.287 0.051 0.000 0.795 154 K CB 2.097 34.588 32.500 -0.015 0.000 1.159 154 K HN 0.349 nan 8.250 nan 0.000 0.424 155 I N 3.018 123.513 120.570 -0.124 0.000 2.390 155 I HA 0.131 4.284 4.170 -0.029 0.000 0.283 155 I C -0.737 175.182 176.117 -0.331 0.000 1.016 155 I CA -0.493 60.606 61.300 -0.335 0.000 1.151 155 I CB 1.370 39.112 38.000 -0.430 0.000 1.293 155 I HN 0.650 nan 8.210 nan 0.000 0.458 156 D N 5.292 125.491 120.400 -0.335 0.000 2.699 156 D HA -0.178 4.445 4.640 -0.029 0.000 0.239 156 D C 1.253 177.474 176.300 -0.133 0.000 1.136 156 D CA 1.606 55.486 54.000 -0.200 0.000 0.668 156 D CB -0.977 39.752 40.800 -0.118 0.000 1.060 156 D HN 1.107 nan 8.370 nan 0.000 0.429 157 G N -1.245 107.479 108.800 -0.126 0.000 2.196 157 G HA2 -0.364 3.579 3.960 -0.029 0.000 0.268 157 G HA3 -0.364 3.579 3.960 -0.029 0.000 0.268 157 G C 0.524 175.384 174.900 -0.067 0.000 0.975 157 G CA 0.842 45.893 45.100 -0.082 0.000 0.648 157 G HN 0.620 nan 8.290 nan 0.000 0.538 158 S N 0.319 115.970 115.700 -0.081 0.000 2.525 158 S HA 0.491 4.943 4.470 -0.029 0.000 0.290 158 S C 0.147 174.721 174.600 -0.045 0.000 1.152 158 S CA -0.594 57.572 58.200 -0.058 0.000 1.072 158 S CB 1.491 64.657 63.200 -0.057 0.000 1.027 158 S HN 0.414 nan 8.310 nan 0.000 0.500 159 E N 1.395 121.585 120.200 -0.017 0.000 2.344 159 E HA 0.165 4.497 4.350 -0.029 0.000 0.270 159 E C -0.112 176.499 176.600 0.018 0.000 1.021 159 E CA -0.052 56.356 56.400 0.013 0.000 0.887 159 E CB 0.577 30.288 29.700 0.018 0.000 0.997 159 E HN 0.234 nan 8.360 nan 0.000 0.429 160 R N 2.772 123.306 120.500 0.057 0.000 2.360 160 R HA 0.190 4.513 4.340 -0.029 0.000 0.318 160 R C -1.364 174.985 176.300 0.082 0.000 0.950 160 R CA -0.365 55.766 56.100 0.051 0.000 0.837 160 R CB 0.776 31.098 30.300 0.036 0.000 1.165 160 R HN 0.320 nan 8.270 nan 0.000 0.458 161 Q N 2.914 122.743 119.800 0.049 0.000 2.337 161 Q HA 0.551 4.873 4.340 -0.029 0.000 0.266 161 Q C -1.233 174.782 176.000 0.024 0.000 1.023 161 Q CA -0.590 55.243 55.803 0.049 0.000 0.829 161 Q CB 1.989 30.754 28.738 0.045 0.000 1.306 161 Q HN 0.822 nan 8.270 nan 0.000 0.449 162 N N 0.919 119.631 118.700 0.020 0.000 4.231 162 N HA 0.100 4.823 4.740 -0.029 0.000 0.322 162 N C -0.246 175.251 175.510 -0.023 0.000 2.220 162 N CA 0.085 53.138 53.050 0.004 0.000 2.770 162 N CB -0.307 38.183 38.487 0.004 0.000 0.347 162 N HN 0.913 nan 8.380 nan 0.000 0.558 163 G N -0.503 108.282 108.800 -0.025 0.000 2.143 163 G HA2 -0.250 3.692 3.960 -0.029 0.000 0.249 163 G HA3 -0.250 3.692 3.960 -0.029 0.000 0.249 163 G C -0.098 174.748 174.900 -0.090 0.000 0.981 163 G CA 0.262 45.327 45.100 -0.059 0.000 0.665 163 G HN 0.670 nan 8.290 nan 0.000 0.528 164 V N 0.490 120.378 119.914 -0.043 0.000 2.439 164 V HA 0.726 4.828 4.120 -0.029 0.000 0.282 164 V C 0.257 176.371 176.094 0.034 0.000 1.039 164 V CA -0.809 61.478 62.300 -0.022 0.000 0.913 164 V CB 1.746 33.620 31.823 0.084 0.000 0.983 164 V HN 0.257 nan 8.190 nan 0.000 0.460 165 L N 5.480 126.724 121.223 0.035 0.000 2.319 165 L HA 0.568 4.891 4.340 -0.029 0.000 0.281 165 L C -0.220 176.699 176.870 0.082 0.000 1.005 165 L CA 0.107 54.981 54.840 0.056 0.000 0.828 165 L CB 1.348 43.422 42.059 0.027 0.000 1.227 165 L HN 0.616 nan 8.230 nan 0.000 0.415 166 N N 2.192 120.957 118.700 0.107 0.000 2.361 166 N HA 0.537 5.260 4.740 -0.029 0.000 0.302 166 N C -1.170 174.416 175.510 0.126 0.000 1.074 166 N CA -0.390 52.694 53.050 0.056 0.000 0.850 166 N CB 2.233 40.745 38.487 0.041 0.000 1.228 166 N HN 0.417 nan 8.380 nan 0.000 0.491 167 S N 1.142 116.860 115.700 0.030 0.000 2.548 167 S HA 0.587 5.039 4.470 -0.029 0.000 0.276 167 S C -1.747 172.912 174.600 0.097 0.000 1.129 167 S CA -0.701 57.599 58.200 0.166 0.000 0.931 167 S CB 0.960 64.247 63.200 0.144 0.000 1.068 167 S HN 0.421 nan 8.310 nan 0.000 0.480 168 W N 2.910 124.290 121.300 0.133 0.000 2.736 168 W HA 0.389 5.034 4.660 -0.025 0.000 0.335 168 W C 0.395 176.993 176.519 0.131 0.000 1.059 168 W CA -0.597 56.839 57.345 0.152 0.000 1.226 168 W CB 1.967 31.510 29.460 0.139 0.000 1.416 168 W HN 0.812 nan 8.180 nan 0.000 0.505 169 T N -1.025 113.753 114.554 0.373 0.000 2.862 169 T HA 0.322 4.654 4.350 -0.029 0.000 0.276 169 T C -0.155 174.734 174.700 0.315 0.000 0.974 169 T CA -0.627 61.619 62.100 0.243 0.000 0.966 169 T CB 1.384 70.326 68.868 0.123 0.000 1.072 169 T HN 0.283 nan 8.240 nan 0.000 0.538 170 D N -0.035 120.484 120.400 0.199 0.000 2.294 170 D HA 0.189 4.812 4.640 -0.029 0.000 0.250 170 D C 0.054 176.357 176.300 0.004 0.000 1.058 170 D CA -0.782 53.318 54.000 0.167 0.000 0.950 170 D CB 0.347 41.209 40.800 0.103 0.000 1.158 170 D HN 0.765 nan 8.370 nan 0.000 0.453 171 Q N 0.196 119.907 119.800 -0.148 0.000 2.269 171 Q HA -0.050 4.272 4.340 -0.029 0.000 0.300 171 Q C -0.690 175.163 176.000 -0.246 0.000 1.070 171 Q CA 0.177 55.679 55.803 -0.502 0.000 0.957 171 Q CB 0.314 28.778 28.738 -0.456 0.000 1.131 171 Q HN 0.396 nan 8.270 nan 0.000 0.377 172 D N 1.248 121.491 120.400 -0.260 0.000 2.424 172 D HA -0.026 4.597 4.640 -0.029 0.000 0.244 172 D C 0.988 177.219 176.300 -0.115 0.000 1.134 172 D CA 0.599 54.511 54.000 -0.146 0.000 0.881 172 D CB 0.927 41.643 40.800 -0.139 0.000 1.191 172 D HN 0.620 nan 8.370 nan 0.000 0.445 173 S N 3.641 119.297 115.700 -0.074 0.000 2.368 173 S HA -0.229 4.224 4.470 -0.029 0.000 0.224 173 S C 1.695 176.263 174.600 -0.053 0.000 1.029 173 S CA 1.047 59.215 58.200 -0.054 0.000 0.988 173 S CB -0.309 62.870 63.200 -0.034 0.000 0.838 173 S HN 0.651 nan 8.310 nan 0.000 0.462 174 K N 2.144 122.512 120.400 -0.053 0.000 1.973 174 K HA -0.127 4.175 4.320 -0.029 0.000 0.210 174 K C 1.617 178.183 176.600 -0.057 0.000 1.045 174 K CA 1.793 58.052 56.287 -0.047 0.000 0.937 174 K CB -0.635 31.840 32.500 -0.041 0.000 0.721 174 K HN 0.553 nan 8.250 nan 0.000 0.438 175 D N -0.656 119.703 120.400 -0.070 0.000 2.407 175 D HA 0.058 4.680 4.640 -0.029 0.000 0.208 175 D C -0.104 176.129 176.300 -0.112 0.000 1.083 175 D CA 0.344 54.297 54.000 -0.078 0.000 0.844 175 D CB 0.547 41.311 40.800 -0.060 0.000 0.967 175 D HN 0.254 nan 8.370 nan 0.000 0.506 176 S N -0.964 114.653 115.700 -0.139 0.000 3.361 176 S HA -0.164 4.288 4.470 -0.029 0.000 0.288 176 S C 0.516 174.983 174.600 -0.222 0.000 1.269 176 S CA 1.007 59.092 58.200 -0.190 0.000 0.976 176 S CB -2.736 60.352 63.200 -0.187 0.000 1.162 176 S HN 0.840 nan 8.310 nan 0.000 0.643 177 T N -0.948 113.483 114.554 -0.204 0.000 2.927 177 T HA 0.741 5.073 4.350 -0.029 0.000 0.281 177 T C -0.279 174.178 174.700 -0.404 0.000 0.998 177 T CA -0.621 61.370 62.100 -0.183 0.000 1.019 177 T CB 1.001 69.816 68.868 -0.088 0.000 1.061 177 T HN 0.176 nan 8.240 nan 0.000 0.518 178 Y N -0.329 119.781 120.300 -0.317 0.000 2.496 178 Y HA 0.643 5.175 4.550 -0.031 0.000 0.331 178 Y C 0.655 176.157 175.900 -0.664 0.000 1.140 178 Y CA -0.783 57.066 58.100 -0.419 0.000 1.166 178 Y CB 2.307 40.489 38.460 -0.464 0.000 1.249 178 Y HN 0.773 nan 8.280 nan 0.000 0.479 179 S N 2.687 118.342 115.700 -0.074 0.000 2.599 179 S HA 0.730 5.183 4.470 -0.029 0.000 0.287 179 S C -1.243 173.480 174.600 0.206 0.000 1.105 179 S CA -0.953 57.298 58.200 0.084 0.000 0.899 179 S CB 2.089 65.322 63.200 0.054 0.000 1.100 179 S HN 0.663 nan 8.310 nan 0.000 0.482 180 M N 1.484 121.208 119.600 0.207 0.000 2.470 180 M HA 0.560 5.022 4.480 -0.029 0.000 0.285 180 M C -1.822 174.480 176.300 0.004 0.000 1.213 180 M CA -0.316 54.899 55.300 -0.142 0.000 0.901 180 M CB 2.176 34.465 32.600 -0.519 0.000 1.718 180 M HN 0.607 nan 8.290 nan 0.000 0.469 181 S N 1.688 117.363 115.700 -0.042 0.000 2.552 181 S HA 0.623 5.076 4.470 -0.029 0.000 0.314 181 S C -1.373 173.209 174.600 -0.031 0.000 1.099 181 S CA -0.405 57.851 58.200 0.093 0.000 1.070 181 S CB 1.519 64.838 63.200 0.198 0.000 0.998 181 S HN 0.645 nan 8.310 nan 0.000 0.474 182 S N 3.394 119.104 115.700 0.016 0.000 2.596 182 S HA 0.652 5.104 4.470 -0.029 0.000 0.318 182 S C -0.930 173.846 174.600 0.294 0.000 1.097 182 S CA -0.369 57.924 58.200 0.155 0.000 1.080 182 S CB 0.945 64.242 63.200 0.161 0.000 0.991 182 S HN 0.656 nan 8.310 nan 0.000 0.471 183 T N 5.287 119.942 114.554 0.169 0.000 2.809 183 T HA 0.448 4.781 4.350 -0.029 0.000 0.284 183 T C -0.900 173.667 174.700 -0.221 0.000 0.992 183 T CA -0.399 61.696 62.100 -0.008 0.000 0.957 183 T CB 1.039 69.876 68.868 -0.051 0.000 0.942 183 T HN 0.569 nan 8.240 nan 0.000 0.439 184 L N 4.065 124.919 121.223 -0.616 0.000 2.282 184 L HA 0.638 4.961 4.340 -0.029 0.000 0.288 184 L C -0.286 176.329 176.870 -0.426 0.000 1.033 184 L CA 0.216 54.607 54.840 -0.748 0.000 0.807 184 L CB 1.151 42.373 42.059 -1.395 0.000 1.209 184 L HN 0.549 nan 8.230 nan 0.000 0.423 185 T N 6.209 120.603 114.554 -0.267 0.000 2.779 185 T HA 0.659 4.992 4.350 -0.029 0.000 0.280 185 T C -0.607 174.012 174.700 -0.135 0.000 0.987 185 T CA -0.466 61.524 62.100 -0.184 0.000 0.966 185 T CB 1.136 69.927 68.868 -0.127 0.000 0.933 185 T HN 0.277 nan 8.240 nan 0.000 0.442 186 L N 2.488 123.641 121.223 -0.117 0.000 2.257 186 L HA 0.647 4.969 4.340 -0.029 0.000 0.257 186 L C 0.992 177.846 176.870 -0.027 0.000 1.033 186 L CA -0.911 53.905 54.840 -0.040 0.000 0.835 186 L CB 1.410 43.480 42.059 0.020 0.000 1.398 186 L HN 0.785 nan 8.230 nan 0.000 0.429 187 T N -2.739 111.827 114.554 0.020 0.000 2.882 187 T HA 0.224 4.556 4.350 -0.029 0.000 0.287 187 T C 0.993 175.730 174.700 0.062 0.000 1.014 187 T CA -0.533 61.582 62.100 0.024 0.000 1.049 187 T CB 1.331 70.218 68.868 0.032 0.000 1.001 187 T HN 0.676 nan 8.240 nan 0.000 0.525 188 K N 0.502 120.932 120.400 0.050 0.000 2.097 188 K HA -0.203 4.099 4.320 -0.029 0.000 0.206 188 K C 1.541 178.223 176.600 0.136 0.000 1.049 188 K CA 1.727 58.075 56.287 0.101 0.000 0.933 188 K CB -0.356 32.181 32.500 0.061 0.000 0.717 188 K HN 0.680 nan 8.250 nan 0.000 0.442 189 D N 0.852 121.303 120.400 0.085 0.000 2.104 189 D HA -0.162 4.460 4.640 -0.029 0.000 0.194 189 D C 1.629 177.981 176.300 0.086 0.000 0.994 189 D CA 1.458 55.498 54.000 0.067 0.000 0.830 189 D CB 0.076 40.900 40.800 0.041 0.000 0.959 189 D HN 0.336 nan 8.370 nan 0.000 0.452 190 E N -1.199 119.074 120.200 0.122 0.000 2.077 190 E HA -0.212 4.120 4.350 -0.029 0.000 0.193 190 E C 1.910 178.678 176.600 0.281 0.000 0.989 190 E CA 0.709 57.218 56.400 0.181 0.000 0.800 190 E CB -0.237 29.581 29.700 0.197 0.000 0.746 190 E HN 0.408 nan 8.360 nan 0.000 0.452 191 Y N 1.833 122.214 120.300 0.135 0.000 2.333 191 Y HA -0.180 4.355 4.550 -0.025 0.000 0.290 191 Y C 1.511 177.520 175.900 0.181 0.000 1.144 191 Y CA 1.481 59.680 58.100 0.165 0.000 1.228 191 Y CB 0.123 38.592 38.460 0.015 0.000 0.985 191 Y HN 0.003 nan 8.280 nan 0.000 0.542 192 E N -0.517 119.718 120.200 0.060 0.000 2.442 192 E HA -0.059 4.273 4.350 -0.029 0.000 0.195 192 E C 1.933 178.484 176.600 -0.081 0.000 1.030 192 E CA 0.076 56.444 56.400 -0.053 0.000 0.869 192 E CB 0.028 29.735 29.700 0.012 0.000 0.857 192 E HN 0.377 nan 8.360 nan 0.000 0.505 193 R N 0.439 120.877 120.500 -0.103 0.000 2.280 193 R HA 0.043 4.366 4.340 -0.029 0.000 0.195 193 R C -0.200 175.833 176.300 -0.445 0.000 0.935 193 R CA 0.390 56.327 56.100 -0.272 0.000 1.033 193 R CB 0.314 30.420 30.300 -0.324 0.000 0.964 193 R HN 0.161 nan 8.270 nan 0.000 0.489 194 H N -1.860 117.192 119.070 -0.029 0.000 2.797 194 H HA 0.238 4.776 4.556 -0.030 0.000 0.372 194 H C -0.237 175.002 175.328 -0.149 0.000 1.168 194 H CA -0.854 55.128 56.048 -0.111 0.000 1.163 194 H CB 1.979 31.639 29.762 -0.171 0.000 1.778 194 H HN -0.113 nan 8.280 nan 0.000 0.551 195 N N -0.170 118.457 118.700 -0.122 0.000 2.606 195 N HA -0.021 4.701 4.740 -0.029 0.000 0.208 195 N C -0.443 174.900 175.510 -0.279 0.000 1.046 195 N CA 0.388 53.363 53.050 -0.124 0.000 0.891 195 N CB 0.651 39.090 38.487 -0.079 0.000 1.344 195 N HN 0.488 nan 8.380 nan 0.000 0.437 196 S N -0.001 115.429 115.700 -0.450 0.000 2.438 196 S HA 0.419 4.871 4.470 -0.029 0.000 0.293 196 S C -1.234 172.896 174.600 -0.784 0.000 1.141 196 S CA -0.628 57.296 58.200 -0.459 0.000 1.080 196 S CB 0.262 63.309 63.200 -0.255 0.000 0.978 196 S HN 0.172 nan 8.310 nan 0.000 0.479 197 Y N 1.464 121.543 120.300 -0.369 0.000 2.328 197 Y HA 0.549 5.084 4.550 -0.026 0.000 0.336 197 Y C 0.463 176.262 175.900 -0.169 0.000 0.960 197 Y CA -0.590 57.329 58.100 -0.300 0.000 1.134 197 Y CB 2.278 40.361 38.460 -0.628 0.000 1.166 197 Y HN 0.681 nan 8.280 nan 0.000 0.464 198 T N 2.292 116.915 114.554 0.116 0.000 2.893 198 T HA 0.289 4.622 4.350 -0.029 0.000 0.293 198 T C -1.344 173.313 174.700 -0.072 0.000 1.027 198 T CA -0.594 61.527 62.100 0.035 0.000 0.988 198 T CB 1.451 70.295 68.868 -0.040 0.000 1.043 198 T HN 0.697 nan 8.240 nan 0.000 0.461 199 c N 3.309 121.739 118.600 -0.284 0.000 2.251 199 c HA 0.591 5.143 4.570 -0.029 0.000 0.323 199 c C -0.007 173.864 174.090 -0.366 0.000 1.241 199 c CA -0.356 55.588 56.329 -0.641 0.000 1.601 199 c CB -1.051 41.077 42.510 -0.636 0.000 2.251 199 c HN 0.951 nan 8.230 nan 0.000 0.488 200 E N 3.635 123.630 120.200 -0.341 0.000 2.185 200 E HA 0.634 4.966 4.350 -0.029 0.000 0.261 200 E C -0.828 175.649 176.600 -0.205 0.000 0.879 200 E CA -0.224 56.052 56.400 -0.207 0.000 0.756 200 E CB 1.669 31.283 29.700 -0.142 0.000 1.152 200 E HN 0.857 nan 8.360 nan 0.000 0.416 201 A N 2.927 125.641 122.820 -0.177 0.000 2.303 201 A HA 0.472 4.774 4.320 -0.029 0.000 0.320 201 A C -0.201 177.325 177.584 -0.097 0.000 1.192 201 A CA -0.689 51.248 52.037 -0.167 0.000 0.821 201 A CB 0.939 19.809 19.000 -0.217 0.000 1.188 201 A HN 0.554 nan 8.150 nan 0.000 0.492 202 T N 0.456 114.972 114.554 -0.064 0.000 2.749 202 T HA 0.587 4.919 4.350 -0.029 0.000 0.287 202 T C -0.506 174.221 174.700 0.045 0.000 0.970 202 T CA -0.359 61.733 62.100 -0.013 0.000 0.980 202 T CB 0.459 69.319 68.868 -0.014 0.000 0.924 202 T HN 0.720 nan 8.240 nan 0.000 0.456 203 H N 2.434 121.461 119.070 -0.072 0.000 2.894 203 H HA 0.249 4.789 4.556 -0.027 0.000 0.367 203 H C 0.811 176.128 175.328 -0.019 0.000 1.144 203 H CA -0.900 55.111 56.048 -0.061 0.000 1.180 203 H CB 2.117 31.825 29.762 -0.090 0.000 1.758 203 H HN 0.744 nan 8.280 nan 0.000 0.541 204 K N 0.801 120.935 120.400 -0.444 0.000 2.218 204 K HA -0.170 4.132 4.320 -0.029 0.000 0.205 204 K C 1.468 177.958 176.600 -0.183 0.000 1.046 204 K CA 2.317 58.433 56.287 -0.285 0.000 0.933 204 K CB -0.507 31.830 32.500 -0.273 0.000 0.728 204 K HN 0.540 nan 8.250 nan 0.000 0.454 205 T N -2.616 111.823 114.554 -0.192 0.000 2.946 205 T HA -0.096 4.236 4.350 -0.029 0.000 0.271 205 T C 0.873 175.604 174.700 0.051 0.000 1.104 205 T CA 0.764 62.884 62.100 0.034 0.000 1.114 205 T CB -0.178 68.840 68.868 0.250 0.000 0.867 205 T HN 0.271 nan 8.240 nan 0.000 0.513 206 S N -0.658 115.064 115.700 0.036 0.000 2.541 206 S HA 0.448 4.901 4.470 -0.029 0.000 0.271 206 S C 0.878 175.484 174.600 0.009 0.000 1.133 206 S CA -0.264 57.953 58.200 0.028 0.000 0.876 206 S CB 1.669 64.893 63.200 0.039 0.000 1.105 206 S HN 0.253 nan 8.310 nan 0.000 0.470 207 T N 1.708 116.265 114.554 0.004 0.000 2.821 207 T HA 0.071 4.404 4.350 -0.029 0.000 0.267 207 T C 1.047 175.745 174.700 -0.004 0.000 1.046 207 T CA 1.107 63.206 62.100 -0.002 0.000 1.139 207 T CB -0.472 68.395 68.868 -0.001 0.000 0.871 207 T HN 0.840 nan 8.240 nan 0.000 0.454 208 S N 1.423 117.122 115.700 -0.002 0.000 2.593 208 S HA 0.615 5.067 4.470 -0.029 0.000 0.297 208 S C -3.131 171.463 174.600 -0.011 0.000 1.112 208 S CA -1.900 56.295 58.200 -0.008 0.000 1.043 208 S CB 1.459 64.655 63.200 -0.007 0.000 1.054 208 S HN -0.065 nan 8.310 nan 0.000 0.516 209 P HA 0.253 nan 4.420 nan 0.000 0.268 209 P C -0.934 176.344 177.300 -0.037 0.000 1.208 209 P CA -0.201 62.879 63.100 -0.033 0.000 0.777 209 P CB 0.184 31.857 31.700 -0.045 0.000 0.875 210 I N 1.668 122.207 120.570 -0.051 0.000 2.304 210 I HA 0.215 4.367 4.170 -0.029 0.000 0.291 210 I C -0.226 175.841 176.117 -0.084 0.000 1.018 210 I CA -0.523 60.744 61.300 -0.056 0.000 1.260 210 I CB 0.949 38.911 38.000 -0.062 0.000 1.390 210 I HN -0.040 nan 8.210 nan 0.000 0.475 211 V N 6.024 125.897 119.914 -0.070 0.000 2.513 211 V HA 0.576 4.679 4.120 -0.029 0.000 0.299 211 V C -0.126 175.929 176.094 -0.065 0.000 1.035 211 V CA -0.706 61.548 62.300 -0.077 0.000 0.889 211 V CB 1.834 33.625 31.823 -0.054 0.000 0.988 211 V HN 0.531 nan 8.190 nan 0.000 0.440 212 K N 2.396 122.751 120.400 -0.076 0.000 2.535 212 K HA 0.740 5.042 4.320 -0.029 0.000 0.250 212 K C -0.930 175.670 176.600 0.001 0.000 0.948 212 K CA -0.112 56.151 56.287 -0.039 0.000 0.796 212 K CB 2.040 34.504 32.500 -0.060 0.000 1.216 212 K HN 0.819 nan 8.250 nan 0.000 0.432 213 S N 3.408 119.140 115.700 0.052 0.000 2.618 213 S HA 0.904 5.356 4.470 -0.029 0.000 0.277 213 S C -1.705 173.017 174.600 0.204 0.000 1.138 213 S CA -0.678 57.574 58.200 0.086 0.000 0.844 213 S CB 0.456 63.661 63.200 0.009 0.000 1.127 213 S HN 0.495 nan 8.310 nan 0.000 0.474 214 F N 0.459 120.478 119.950 0.115 0.000 2.654 214 F HA 0.700 5.213 4.527 -0.024 0.000 0.308 214 F C -1.424 174.474 175.800 0.163 0.000 1.108 214 F CA -0.969 57.102 58.000 0.118 0.000 0.957 214 F CB 0.893 39.961 39.000 0.113 0.000 1.309 214 F HN 0.549 nan 8.300 nan 0.000 0.446 215 N N 2.078 120.938 118.700 0.267 0.000 2.392 215 N HA 0.376 5.099 4.740 -0.029 0.000 0.283 215 N C 0.504 176.208 175.510 0.323 0.000 1.003 215 N CA -1.020 52.114 53.050 0.139 0.000 0.892 215 N CB 2.322 40.850 38.487 0.068 0.000 1.193 215 N HN 0.751 nan 8.380 nan 0.000 0.487 216 R N 2.921 123.588 120.500 0.278 0.000 2.083 216 R HA -0.225 4.098 4.340 -0.029 0.000 0.237 216 R C 1.453 177.846 176.300 0.156 0.000 1.137 216 R CA 2.265 58.535 56.100 0.284 0.000 0.951 216 R CB -0.255 30.067 30.300 0.037 0.000 0.851 216 R HN 0.813 nan 8.270 nan 0.000 0.434 217 N N -0.184 118.567 118.700 0.086 0.000 2.272 217 N HA -0.199 4.523 4.740 -0.029 0.000 0.185 217 N C 0.680 176.233 175.510 0.073 0.000 1.014 217 N CA 1.357 54.440 53.050 0.055 0.000 0.870 217 N CB -0.152 38.351 38.487 0.026 0.000 0.975 217 N HN 0.422 nan 8.380 nan 0.000 0.433 218 E N -0.303 119.959 120.200 0.103 0.000 2.463 218 E HA 0.112 4.445 4.350 -0.029 0.000 0.191 218 E C -0.119 176.542 176.600 0.101 0.000 1.083 218 E CA -0.375 56.081 56.400 0.094 0.000 0.872 218 E CB 0.193 29.949 29.700 0.094 0.000 0.966 218 E HN 0.395 nan 8.360 nan 0.000 0.491 219 C N 0.000 119.370 119.300 0.116 0.000 2.653 219 C HA 0.000 4.442 4.460 -0.029 0.000 0.325 219 C CA 0.000 59.076 59.018 0.096 0.000 1.963 219 C CB 0.000 27.817 27.740 0.129 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568