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 1n3b_1_A DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXPEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.394 176.300 0.156 0.000 0.893 2 R CA 0.000 56.222 56.100 0.203 0.000 0.921 2 R CB 0.000 30.344 30.300 0.073 0.000 0.687 3 Y N 4.881 125.116 120.300 -0.108 0.000 2.442 3 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 3 Y C -0.226 175.536 175.900 -0.230 0.000 1.129 3 Y CA 0.321 58.124 58.100 -0.494 0.000 1.365 3 Y CB 0.568 38.631 38.460 -0.661 0.000 1.233 3 Y HN 0.481 nan 8.280 nan 0.000 0.529 4 I N 6.918 127.136 120.570 -0.588 0.000 2.355 4 I HA 0.269 4.439 4.170 0.000 0.000 0.288 4 I C -1.085 174.763 176.117 -0.448 0.000 0.999 4 I CA -0.836 60.254 61.300 -0.350 0.000 1.163 4 I CB 1.298 39.144 38.000 -0.257 0.000 1.316 4 I HN 0.240 nan 8.210 nan 0.000 0.454 5 V N 6.044 125.800 119.914 -0.264 0.000 2.347 5 V HA 0.556 4.676 4.120 0.000 0.000 0.280 5 V C 0.502 176.515 176.094 -0.134 0.000 1.021 5 V CA -0.522 61.563 62.300 -0.358 0.000 0.847 5 V CB 1.424 32.885 31.823 -0.604 0.000 0.990 5 V HN 0.821 nan 8.190 nan 0.000 0.444 6 A N 5.499 128.264 122.820 -0.092 0.000 2.309 6 A HA 0.796 5.117 4.320 0.000 0.000 0.298 6 A C -0.799 176.713 177.584 -0.121 0.000 1.165 6 A CA -0.355 51.650 52.037 -0.053 0.000 0.821 6 A CB 0.829 19.790 19.000 -0.065 0.000 1.102 6 A HN 0.813 nan 8.150 nan 0.000 0.500 7 L N 2.159 123.298 121.223 -0.141 0.000 2.341 7 L HA 0.795 5.135 4.340 0.000 0.000 0.278 7 L C 0.009 176.803 176.870 -0.126 0.000 1.005 7 L CA 0.383 55.160 54.840 -0.104 0.000 0.818 7 L CB 2.069 44.085 42.059 -0.072 0.000 1.259 7 L HN 0.800 nan 8.230 nan 0.000 0.418 8 T N 2.614 117.118 114.554 -0.083 0.000 2.812 8 T HA 0.945 5.295 4.350 0.000 0.000 0.294 8 T C -0.857 173.819 174.700 -0.041 0.000 1.159 8 T CA -0.131 61.918 62.100 -0.085 0.000 1.008 8 T CB 1.597 70.406 68.868 -0.098 0.000 1.289 8 T HN 1.079 nan 8.240 nan 0.000 0.514 9 G N -0.408 108.369 108.800 -0.038 0.000 2.355 9 G HA2 0.529 4.489 3.960 0.000 0.000 0.296 9 G HA3 0.529 4.489 3.960 0.000 0.000 0.296 9 G C -0.323 174.565 174.900 -0.020 0.000 1.507 9 G CA -0.031 45.057 45.100 -0.019 0.000 0.823 9 G HN 0.931 nan 8.290 nan 0.000 0.569 10 G N -1.031 107.762 108.800 -0.013 0.000 2.588 10 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 10 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 10 G C 0.334 175.228 174.900 -0.009 0.000 1.236 10 G CA -0.606 44.486 45.100 -0.013 0.000 0.969 10 G HN 1.061 nan 8.290 nan 0.000 0.504 11 I N -0.032 120.533 120.570 -0.009 0.000 2.710 11 I HA 0.309 4.479 4.170 0.000 0.000 0.286 11 I C 1.436 177.555 176.117 0.004 0.000 1.181 11 I CA 1.703 63.002 61.300 -0.002 0.000 1.430 11 I CB 0.528 38.526 38.000 -0.003 0.000 1.367 11 I HN 1.023 nan 8.210 nan 0.000 0.577 12 G N 3.835 112.640 108.800 0.009 0.000 2.176 12 G HA2 -0.335 3.626 3.960 0.000 0.000 0.253 12 G HA3 -0.335 3.626 3.960 0.000 0.000 0.253 12 G C 0.834 175.741 174.900 0.012 0.000 0.979 12 G CA 0.598 45.706 45.100 0.012 0.000 0.641 12 G HN 0.916 nan 8.290 nan 0.000 0.530 13 S N -0.077 115.629 115.700 0.010 0.000 2.522 13 S HA 0.397 4.867 4.470 0.000 0.000 0.227 13 S C 2.053 176.665 174.600 0.020 0.000 0.986 13 S CA 1.234 59.442 58.200 0.013 0.000 0.929 13 S CB 0.063 63.269 63.200 0.010 0.000 0.769 13 S HN 2.347 nan 8.310 nan 0.000 0.529 14 G N 1.929 110.741 108.800 0.020 0.000 2.256 14 G HA2 -0.277 3.683 3.960 0.000 0.000 0.272 14 G HA3 -0.277 3.683 3.960 0.000 0.000 0.272 14 G C 0.531 175.451 174.900 0.034 0.000 1.076 14 G CA 0.401 45.516 45.100 0.025 0.000 0.882 14 G HN 0.526 nan 8.290 nan 0.000 0.497 15 K N -0.097 120.320 120.400 0.029 0.000 2.113 15 K HA -0.107 4.213 4.320 0.000 0.000 0.208 15 K C 2.681 179.311 176.600 0.051 0.000 1.047 15 K CA 1.674 57.982 56.287 0.035 0.000 0.928 15 K CB -0.190 32.318 32.500 0.012 0.000 0.716 15 K HN 0.397 nan 8.250 nan 0.000 0.446 16 S N 0.380 116.105 115.700 0.041 0.000 2.368 16 S HA -0.126 4.345 4.470 0.000 0.000 0.225 16 S C 1.970 176.605 174.600 0.058 0.000 1.030 16 S CA 1.643 59.872 58.200 0.047 0.000 0.999 16 S CB -0.329 62.891 63.200 0.034 0.000 0.844 16 S HN 0.359 nan 8.310 nan 0.000 0.459 17 T N 2.000 116.585 114.554 0.051 0.000 2.720 17 T HA -0.086 4.264 4.350 0.000 0.000 0.268 17 T C 1.900 176.643 174.700 0.072 0.000 1.037 17 T CA 1.378 63.507 62.100 0.049 0.000 1.144 17 T CB -0.411 68.480 68.868 0.037 0.000 0.864 17 T HN 0.201 nan 8.240 nan 0.000 0.444 18 V N 1.479 121.456 119.914 0.106 0.000 2.323 18 V HA -0.087 4.033 4.120 0.000 0.000 0.244 18 V C 2.893 179.161 176.094 0.289 0.000 1.041 18 V CA 1.538 63.949 62.300 0.184 0.000 1.025 18 V CB -1.210 30.739 31.823 0.210 0.000 0.656 18 V HN 0.516 nan 8.190 nan 0.000 0.451 19 A N 0.500 123.451 122.820 0.218 0.000 1.908 19 A HA -0.248 4.073 4.320 0.000 0.000 0.218 19 A C 2.029 179.735 177.584 0.203 0.000 1.181 19 A CA 2.146 54.316 52.037 0.222 0.000 0.627 19 A CB -0.698 18.372 19.000 0.117 0.000 0.818 19 A HN 0.583 nan 8.150 nan 0.000 0.445 20 N N 0.255 119.030 118.700 0.126 0.000 2.309 20 N HA -0.049 4.691 4.740 0.000 0.000 0.182 20 N C 1.780 177.326 175.510 0.060 0.000 1.018 20 N CA 1.312 54.411 53.050 0.081 0.000 0.876 20 N CB -0.492 38.024 38.487 0.047 0.000 0.972 20 N HN 0.488 nan 8.380 nan 0.000 0.434 21 A N 0.011 122.861 122.820 0.050 0.000 1.930 21 A HA -0.041 4.279 4.320 0.000 0.000 0.217 21 A C 1.921 179.426 177.584 -0.132 0.000 1.175 21 A CA 0.864 52.859 52.037 -0.070 0.000 0.627 21 A CB -0.744 18.174 19.000 -0.136 0.000 0.815 21 A HN 0.188 nan 8.150 nan 0.000 0.443 22 F N 0.030 119.991 119.950 0.019 0.000 2.206 22 F HA 0.005 4.532 4.527 0.000 0.000 0.298 22 F C 2.752 178.529 175.800 -0.038 0.000 1.090 22 F CA 0.856 58.865 58.000 0.015 0.000 1.323 22 F CB -0.306 38.771 39.000 0.129 0.000 1.028 22 F HN 0.253 nan 8.300 nan 0.000 0.492 23 A N 0.059 122.975 122.820 0.161 0.000 1.908 23 A HA -0.216 4.104 4.320 0.000 0.000 0.218 23 A C 1.850 179.441 177.584 0.011 0.000 1.181 23 A CA 2.140 54.219 52.037 0.070 0.000 0.627 23 A CB -0.799 18.238 19.000 0.063 0.000 0.818 23 A HN 0.264 nan 8.150 nan 0.000 0.445 24 D N -0.250 120.141 120.400 -0.014 0.000 2.264 24 D HA -0.050 4.590 4.640 0.000 0.000 0.208 24 D C 1.383 177.634 176.300 -0.081 0.000 0.966 24 D CA 0.751 54.724 54.000 -0.044 0.000 0.864 24 D CB -0.192 40.576 40.800 -0.054 0.000 0.933 24 D HN 0.471 nan 8.370 nan 0.000 0.499 25 L N -0.733 120.410 121.223 -0.134 0.000 2.611 25 L HA 0.231 4.571 4.340 0.000 0.000 0.229 25 L C 1.363 178.154 176.870 -0.132 0.000 1.137 25 L CA 0.171 54.877 54.840 -0.225 0.000 0.901 25 L CB 0.106 41.825 42.059 -0.567 0.000 1.098 25 L HN 0.089 nan 8.230 nan 0.000 0.456 26 G N 0.092 108.856 108.800 -0.059 0.000 2.157 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.239 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.239 26 G C 0.170 175.051 174.900 -0.033 0.000 0.982 26 G CA -0.531 44.554 45.100 -0.025 0.000 0.650 26 G HN 0.119 nan 8.290 nan 0.000 0.527 27 I N 1.568 122.115 120.570 -0.039 0.000 2.395 27 I HA 0.245 4.415 4.170 0.000 0.000 0.289 27 I C 0.245 176.333 176.117 -0.047 0.000 1.023 27 I CA -1.189 60.050 61.300 -0.101 0.000 1.350 27 I CB 0.686 38.620 38.000 -0.110 0.000 1.409 27 I HN 0.039 nan 8.210 nan 0.000 0.507 28 N N 5.563 124.223 118.700 -0.068 0.000 2.470 28 N HA 0.148 4.888 4.740 0.000 0.000 0.268 28 N C -0.488 175.021 175.510 -0.003 0.000 1.136 28 N CA -0.155 52.878 53.050 -0.027 0.000 0.961 28 N CB 1.673 40.139 38.487 -0.035 0.000 1.067 28 N HN 0.234 nan 8.380 nan 0.000 0.468 29 V N 4.311 124.240 119.914 0.026 0.000 2.394 29 V HA 0.375 4.495 4.120 0.000 0.000 0.282 29 V C 0.562 176.696 176.094 0.066 0.000 1.031 29 V CA -0.582 61.750 62.300 0.054 0.000 0.881 29 V CB 0.999 32.861 31.823 0.064 0.000 0.982 29 V HN 0.459 nan 8.190 nan 0.000 0.451 30 I N 4.225 124.860 120.570 0.108 0.000 2.354 30 I HA 0.340 4.510 4.170 0.000 0.000 0.286 30 I C -0.322 175.930 176.117 0.224 0.000 1.007 30 I CA -0.262 61.124 61.300 0.144 0.000 1.167 30 I CB 1.429 39.501 38.000 0.120 0.000 1.320 30 I HN 0.542 nan 8.210 nan 0.000 0.458 31 D N 5.531 126.020 120.400 0.149 0.000 2.317 31 D HA 0.300 4.940 4.640 0.000 0.000 0.234 31 D C 0.880 177.258 176.300 0.130 0.000 1.112 31 D CA -0.102 53.966 54.000 0.112 0.000 0.840 31 D CB 2.122 42.961 40.800 0.066 0.000 1.078 31 D HN 0.671 nan 8.370 nan 0.000 0.486 32 A N 4.430 127.321 122.820 0.118 0.000 1.917 32 A HA -0.222 4.098 4.320 0.000 0.000 0.219 32 A C 1.661 179.291 177.584 0.077 0.000 1.182 32 A CA 1.420 53.536 52.037 0.130 0.000 0.633 32 A CB -0.076 18.936 19.000 0.019 0.000 0.819 32 A HN 0.574 nan 8.150 nan 0.000 0.448 33 D N -0.053 120.370 120.400 0.039 0.000 2.097 33 D HA -0.111 4.529 4.640 0.000 0.000 0.197 33 D C 1.953 178.279 176.300 0.042 0.000 0.984 33 D CA 0.951 54.971 54.000 0.033 0.000 0.826 33 D CB -0.307 40.504 40.800 0.017 0.000 0.973 33 D HN 0.311 nan 8.370 nan 0.000 0.460 34 I N 1.244 121.842 120.570 0.047 0.000 2.163 34 I HA -0.235 3.935 4.170 0.000 0.000 0.243 34 I C 2.554 178.702 176.117 0.052 0.000 1.085 34 I CA 0.920 62.248 61.300 0.046 0.000 1.347 34 I CB -0.879 37.150 38.000 0.049 0.000 1.044 34 I HN 0.057 nan 8.210 nan 0.000 0.408 35 I N 0.727 121.339 120.570 0.069 0.000 2.286 35 I HA -0.265 3.905 4.170 0.000 0.000 0.248 35 I C 2.697 178.851 176.117 0.062 0.000 1.115 35 I CA 1.232 62.575 61.300 0.072 0.000 1.392 35 I CB -0.410 37.650 38.000 0.100 0.000 1.065 35 I HN 0.135 nan 8.210 nan 0.000 0.418 36 A N 0.874 123.733 122.820 0.064 0.000 1.933 36 A HA -0.208 4.112 4.320 0.000 0.000 0.218 36 A C 2.376 179.983 177.584 0.039 0.000 1.175 36 A CA 1.505 53.575 52.037 0.056 0.000 0.628 36 A CB -0.498 18.536 19.000 0.056 0.000 0.814 36 A HN 0.330 nan 8.150 nan 0.000 0.444 37 R N -1.080 119.440 120.500 0.034 0.000 2.073 37 R HA -0.104 4.237 4.340 0.000 0.000 0.229 37 R C 2.525 178.836 176.300 0.019 0.000 1.120 37 R CA 1.330 57.445 56.100 0.024 0.000 0.967 37 R CB -0.333 29.981 30.300 0.024 0.000 0.862 37 R HN 0.739 nan 8.270 nan 0.000 0.436 38 Q N 0.772 120.586 119.800 0.023 0.000 2.152 38 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 38 Q C 1.816 177.819 176.000 0.005 0.000 0.985 38 Q CA 1.520 57.333 55.803 0.016 0.000 0.863 38 Q CB 0.133 28.887 28.738 0.026 0.000 0.904 38 Q HN 0.198 nan 8.270 nan 0.000 0.422 39 V N 0.522 120.442 119.914 0.010 0.000 2.759 39 V HA -0.143 3.978 4.120 0.000 0.000 0.256 39 V C 1.553 177.639 176.094 -0.013 0.000 1.080 39 V CA 1.409 63.709 62.300 -0.001 0.000 1.101 39 V CB 0.259 32.090 31.823 0.013 0.000 0.698 39 V HN 0.453 nan 8.190 nan 0.000 0.477 40 V N -2.739 117.171 119.914 -0.006 0.000 2.843 40 V HA 0.450 4.570 4.120 0.000 0.000 0.366 40 V C 0.273 176.361 176.094 -0.010 0.000 1.283 40 V CA -0.496 61.798 62.300 -0.010 0.000 1.303 40 V CB -0.298 31.526 31.823 0.001 0.000 1.418 40 V HN 0.376 nan 8.190 nan 0.000 0.598 41 E N 1.446 121.636 120.200 -0.017 0.000 2.292 41 E HA 0.414 4.764 4.350 0.000 0.000 0.258 41 E C -2.493 174.094 176.600 -0.021 0.000 1.115 41 E CA -2.267 54.125 56.400 -0.014 0.000 0.929 41 E CB 0.844 30.537 29.700 -0.012 0.000 1.161 41 E HN 0.268 nan 8.360 nan 0.000 0.453 42 P HA -0.023 nan 4.420 nan 0.000 0.261 42 P C 0.072 177.361 177.300 -0.017 0.000 1.183 42 P CA 1.029 64.127 63.100 -0.003 0.000 0.761 42 P CB 0.190 31.894 31.700 0.006 0.000 0.785 43 G N 2.406 111.200 108.800 -0.010 0.000 2.168 43 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 43 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 43 G C 0.456 175.199 174.900 -0.263 0.000 0.997 43 G CA -0.005 45.069 45.100 -0.044 0.000 0.708 43 G HN 0.838 nan 8.290 nan 0.000 0.520 44 A N -0.020 122.666 122.820 -0.224 0.000 2.371 44 A HA 0.734 5.054 4.320 0.000 0.000 0.257 44 A C -0.090 177.271 177.584 -0.371 0.000 1.089 44 A CA -0.458 51.441 52.037 -0.230 0.000 0.794 44 A CB 0.666 19.596 19.000 -0.117 0.000 1.029 44 A HN 0.087 nan 8.150 nan 0.000 0.488 45 P HA -0.257 nan 4.420 nan 0.000 0.216 45 P C 1.701 178.932 177.300 -0.115 0.000 1.154 45 P CA 2.589 65.560 63.100 -0.215 0.000 0.865 45 P CB 0.116 31.755 31.700 -0.102 0.000 0.789 46 A N -0.729 122.040 122.820 -0.084 0.000 1.917 46 A HA -0.212 4.108 4.320 0.000 0.000 0.219 46 A C 2.233 179.810 177.584 -0.013 0.000 1.182 46 A CA 1.687 53.704 52.037 -0.034 0.000 0.633 46 A CB -1.673 17.309 19.000 -0.030 0.000 0.819 46 A HN 0.128 nan 8.150 nan 0.000 0.448 47 L N -1.685 119.518 121.223 -0.034 0.000 2.046 47 L HA -0.212 4.128 4.340 0.000 0.000 0.208 47 L C 2.558 179.499 176.870 0.117 0.000 1.077 47 L CA 1.690 56.545 54.840 0.024 0.000 0.747 47 L CB -0.933 41.136 42.059 0.017 0.000 0.896 47 L HN 0.560 nan 8.230 nan 0.000 0.432 48 H N -0.551 118.518 119.070 -0.003 0.000 2.387 48 H HA -0.017 4.539 4.556 0.000 0.000 0.299 48 H C 1.051 176.378 175.328 -0.003 0.000 1.099 48 H CA 0.371 56.417 56.048 -0.004 0.000 1.315 48 H CB 0.145 29.905 29.762 -0.004 0.000 1.380 48 H HN 0.422 nan 8.280 nan 0.000 0.513 79 E N 0.288 120.578 120.200 0.150 0.000 4.234 79 E HA -0.369 3.981 4.350 0.000 0.000 0.187 79 E C 1.215 178.093 176.600 0.464 0.000 1.237 79 E CA 1.706 58.280 56.400 0.289 0.000 2.362 79 E CB -1.047 28.836 29.700 0.306 0.000 1.813 79 E HN 0.784 nan 8.360 nan 0.000 0.402 80 E N 1.722 122.070 120.200 0.247 0.000 2.284 80 E HA -0.264 4.086 4.350 0.000 0.000 0.200 80 E C 1.625 178.373 176.600 0.245 0.000 1.008 80 E CA 1.824 58.302 56.400 0.130 0.000 0.829 80 E CB 0.008 29.669 29.700 -0.066 0.000 0.744 80 E HN 0.297 nan 8.360 nan 0.000 0.491 81 K N -0.110 120.408 120.400 0.196 0.000 2.103 81 K HA -0.087 4.233 4.320 0.000 0.000 0.204 81 K C 1.906 178.585 176.600 0.132 0.000 1.052 81 K CA 1.341 57.705 56.287 0.128 0.000 0.945 81 K CB -0.091 32.462 32.500 0.088 0.000 0.722 81 K HN 0.069 nan 8.250 nan 0.000 0.443 82 N N 0.228 119.024 118.700 0.160 0.000 2.142 82 N HA -0.138 4.602 4.740 0.000 0.000 0.186 82 N C 1.332 176.846 175.510 0.006 0.000 1.023 82 N CA 1.144 54.215 53.050 0.036 0.000 0.852 82 N CB -0.193 38.254 38.487 -0.067 0.000 0.998 82 N HN 0.257 nan 8.380 nan 0.000 0.424 83 W N 0.662 121.946 121.300 -0.027 0.000 2.358 83 W HA 0.050 4.710 4.660 -0.000 0.000 0.303 83 W C 1.906 178.389 176.519 -0.061 0.000 1.208 83 W CA 0.017 57.342 57.345 -0.034 0.000 1.274 83 W CB -0.994 28.453 29.460 -0.022 0.000 1.138 83 W HN 0.071 nan 8.180 nan 0.000 0.515 84 L N 1.079 122.408 121.223 0.177 0.000 2.275 84 L HA -0.095 4.245 4.340 0.000 0.000 0.215 84 L C 1.748 178.556 176.870 -0.104 0.000 1.119 84 L CA 1.839 56.702 54.840 0.039 0.000 0.790 84 L CB -0.814 41.266 42.059 0.035 0.000 0.919 84 L HN -0.068 nan 8.230 nan 0.000 0.443 85 N N 0.302 118.903 118.700 -0.166 0.000 2.173 85 N HA -0.026 4.714 4.740 0.000 0.000 0.184 85 N C 1.779 176.961 175.510 -0.546 0.000 1.025 85 N CA 1.387 54.107 53.050 -0.550 0.000 0.852 85 N CB -0.344 38.006 38.487 -0.229 0.000 0.998 85 N HN 0.450 nan 8.380 nan 0.000 0.427 86 A N 0.761 123.470 122.820 -0.184 0.000 2.186 86 A HA -0.080 4.240 4.320 0.000 0.000 0.219 86 A C 2.060 179.604 177.584 -0.067 0.000 1.159 86 A CA 0.821 52.811 52.037 -0.079 0.000 0.680 86 A CB -0.301 18.664 19.000 -0.059 0.000 0.787 86 A HN 0.240 nan 8.150 nan 0.000 0.467 87 L N -1.457 119.706 121.223 -0.100 0.000 2.262 87 L HA 0.256 4.596 4.340 0.000 0.000 0.197 87 L C 2.021 178.848 176.870 -0.071 0.000 1.073 87 L CA 1.219 56.027 54.840 -0.053 0.000 0.800 87 L CB -0.335 41.713 42.059 -0.019 0.000 0.987 87 L HN 0.281 nan 8.230 nan 0.000 0.470 88 L N -0.648 120.490 121.223 -0.141 0.000 2.240 88 L HA -0.088 4.252 4.340 0.000 0.000 0.211 88 L C 2.606 179.475 176.870 -0.001 0.000 1.106 88 L CA 0.287 55.074 54.840 -0.087 0.000 0.793 88 L CB -0.839 41.166 42.059 -0.090 0.000 0.927 88 L HN 0.396 nan 8.230 nan 0.000 0.446 89 H N -0.078 119.002 119.070 0.017 0.000 2.299 89 H HA -0.063 4.493 4.556 0.000 0.000 0.302 89 H C -0.333 175.001 175.328 0.010 0.000 1.078 89 H CA 0.965 57.022 56.048 0.015 0.000 1.323 89 H CB -1.826 27.941 29.762 0.007 0.000 1.381 89 H HN 0.210 nan 8.280 nan 0.000 0.498 90 P HA -0.115 nan 4.420 nan 0.000 0.215 90 P C 1.828 179.152 177.300 0.040 0.000 1.153 90 P CA 1.072 64.209 63.100 0.062 0.000 0.853 90 P CB -0.104 31.619 31.700 0.037 0.000 0.788 91 L N -1.486 119.757 121.223 0.033 0.000 2.056 91 L HA -0.148 4.192 4.340 0.000 0.000 0.207 91 L C 2.429 179.317 176.870 0.030 0.000 1.078 91 L CA 1.374 56.225 54.840 0.017 0.000 0.749 91 L CB -0.781 41.280 42.059 0.004 0.000 0.901 91 L HN -0.058 nan 8.230 nan 0.000 0.433 92 I N -0.701 119.904 120.570 0.058 0.000 2.286 92 I HA -0.269 3.901 4.170 0.000 0.000 0.248 92 I C 2.795 178.947 176.117 0.058 0.000 1.115 92 I CA 0.906 62.251 61.300 0.074 0.000 1.392 92 I CB -0.259 37.812 38.000 0.118 0.000 1.065 92 I HN 0.393 nan 8.210 nan 0.000 0.418 93 Q N 1.098 120.927 119.800 0.048 0.000 2.020 93 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 93 Q C 2.148 178.141 176.000 -0.013 0.000 0.982 93 Q CA 2.119 57.928 55.803 0.010 0.000 0.838 93 Q CB -0.379 28.366 28.738 0.012 0.000 0.899 93 Q HN 0.630 nan 8.270 nan 0.000 0.423 94 Q N -0.123 119.678 119.800 0.001 0.000 2.124 94 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 94 Q C 1.650 177.662 176.000 0.020 0.000 0.977 94 Q CA 1.858 57.661 55.803 0.000 0.000 0.850 94 Q CB -0.167 28.566 28.738 -0.007 0.000 0.901 94 Q HN 0.194 nan 8.270 nan 0.000 0.429 95 E N 0.758 120.973 120.200 0.024 0.000 2.072 95 E HA -0.080 4.270 4.350 0.000 0.000 0.190 95 E C 1.862 178.497 176.600 0.058 0.000 0.982 95 E CA 2.084 58.517 56.400 0.054 0.000 0.803 95 E CB -0.452 29.272 29.700 0.040 0.000 0.755 95 E HN 0.439 nan 8.360 nan 0.000 0.453 96 T N 0.486 115.044 114.554 0.007 0.000 2.708 96 T HA -0.187 4.163 4.350 0.000 0.000 0.266 96 T C 1.699 176.326 174.700 -0.121 0.000 1.037 96 T CA 1.555 63.615 62.100 -0.066 0.000 1.146 96 T CB -0.331 68.460 68.868 -0.128 0.000 0.865 96 T HN 0.132 nan 8.240 nan 0.000 0.435 97 Q N 0.405 120.147 119.800 -0.097 0.000 2.170 97 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 97 Q C 1.919 177.900 176.000 -0.030 0.000 0.976 97 Q CA 1.772 57.519 55.803 -0.093 0.000 0.858 97 Q CB -0.443 28.257 28.738 -0.064 0.000 0.907 97 Q HN 0.756 nan 8.270 nan 0.000 0.433 98 H N -0.454 118.576 119.070 -0.066 0.000 2.326 98 H HA 0.013 4.569 4.556 0.000 0.000 0.301 98 H C 1.757 177.059 175.328 -0.042 0.000 1.081 98 H CA 2.063 58.085 56.048 -0.045 0.000 1.334 98 H CB 0.115 29.859 29.762 -0.031 0.000 1.385 98 H HN 0.329 nan 8.280 nan 0.000 0.504 99 Q N -0.285 119.439 119.800 -0.127 0.000 2.170 99 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 99 Q C 2.374 178.277 176.000 -0.162 0.000 0.976 99 Q CA 1.457 57.159 55.803 -0.167 0.000 0.858 99 Q CB 0.114 28.825 28.738 -0.045 0.000 0.907 99 Q HN 0.570 nan 8.270 nan 0.000 0.433 100 I N 0.964 121.446 120.570 -0.146 0.000 2.315 100 I HA -0.288 3.882 4.170 0.000 0.000 0.248 100 I C 2.584 178.635 176.117 -0.110 0.000 1.117 100 I CA 1.218 62.440 61.300 -0.131 0.000 1.404 100 I CB -0.269 37.632 38.000 -0.166 0.000 1.071 100 I HN 0.321 nan 8.210 nan 0.000 0.419 101 Q N 1.389 121.114 119.800 -0.126 0.000 2.245 101 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 101 Q C 1.938 177.867 176.000 -0.117 0.000 0.955 101 Q CA 1.032 56.777 55.803 -0.097 0.000 0.870 101 Q CB -0.328 28.365 28.738 -0.076 0.000 0.945 101 Q HN 0.657 nan 8.270 nan 0.000 0.461 102 Q N 0.421 120.105 119.800 -0.194 0.000 2.392 102 Q HA 0.316 4.656 4.340 0.000 0.000 0.203 102 Q C 0.263 176.200 176.000 -0.105 0.000 0.917 102 Q CA 0.206 55.907 55.803 -0.170 0.000 0.939 102 Q CB 0.223 28.796 28.738 -0.276 0.000 1.063 102 Q HN 0.305 nan 8.270 nan 0.000 0.516 103 A N 1.411 124.175 122.820 -0.093 0.000 2.483 103 A HA 0.195 4.515 4.320 0.000 0.000 0.238 103 A C 0.972 178.533 177.584 -0.039 0.000 1.070 103 A CA 0.501 52.502 52.037 -0.060 0.000 0.770 103 A CB 0.454 19.421 19.000 -0.055 0.000 1.008 103 A HN 0.463 nan 8.150 nan 0.000 0.497 104 T N -1.332 113.204 114.554 -0.030 0.000 3.023 104 T HA 0.210 4.560 4.350 0.000 0.000 0.253 104 T C 0.729 175.423 174.700 -0.011 0.000 1.038 104 T CA 0.475 62.566 62.100 -0.015 0.000 0.962 104 T CB -0.608 68.253 68.868 -0.011 0.000 1.018 104 T HN 0.954 nan 8.240 nan 0.000 0.521 105 S N 1.896 117.579 115.700 -0.029 0.000 2.617 105 S HA 0.388 4.858 4.470 0.000 0.000 0.269 105 S C -1.774 172.815 174.600 -0.020 0.000 1.292 105 S CA -1.114 57.058 58.200 -0.047 0.000 1.010 105 S CB 1.119 64.244 63.200 -0.124 0.000 0.944 105 S HN -0.050 nan 8.310 nan 0.000 0.536 106 P HA -0.004 nan 4.420 nan 0.000 0.216 106 P C -0.187 177.227 177.300 0.190 0.000 1.153 106 P CA 1.392 64.558 63.100 0.109 0.000 0.858 106 P CB -0.174 31.620 31.700 0.157 0.000 0.789 107 Y N -3.344 117.009 120.300 0.089 0.000 2.609 107 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 107 Y C -0.829 175.106 175.900 0.059 0.000 1.058 107 Y CA -2.115 56.034 58.100 0.082 0.000 1.055 107 Y CB 0.773 39.300 38.460 0.112 0.000 1.292 107 Y HN -0.256 nan 8.280 nan 0.000 0.476 108 V N 0.584 120.580 119.914 0.137 0.000 2.919 108 V HA 0.746 4.866 4.120 0.000 0.000 0.316 108 V C -1.428 174.734 176.094 0.113 0.000 1.077 108 V CA -1.064 61.254 62.300 0.030 0.000 0.977 108 V CB 1.758 33.579 31.823 -0.002 0.000 1.039 108 V HN 0.889 nan 8.190 nan 0.000 0.441 109 L N 3.897 125.159 121.223 0.064 0.000 2.294 109 L HA 0.603 4.944 4.340 0.000 0.000 0.283 109 L C -1.153 175.795 176.870 0.129 0.000 1.015 109 L CA -0.309 54.559 54.840 0.047 0.000 0.831 109 L CB 1.117 43.158 42.059 -0.030 0.000 1.217 109 L HN 0.947 nan 8.230 nan 0.000 0.420 110 W N 7.060 128.308 121.300 -0.086 0.000 2.311 110 W HA 0.517 5.177 4.660 0.001 0.000 0.317 110 W C -1.093 175.391 176.519 -0.058 0.000 1.065 110 W CA -1.123 56.181 57.345 -0.068 0.000 1.364 110 W CB 0.956 30.368 29.460 -0.081 0.000 1.233 110 W HN 0.253 nan 8.180 nan 0.000 0.409 111 V N 8.140 128.023 119.914 -0.052 0.000 2.389 111 V HA 0.201 4.321 4.120 0.000 0.000 0.264 111 V C -0.151 175.737 176.094 -0.344 0.000 1.049 111 V CA -0.602 61.598 62.300 -0.167 0.000 0.932 111 V CB 0.540 32.334 31.823 -0.047 0.000 1.011 111 V HN 0.250 nan 8.190 nan 0.000 0.475 112 V N 7.692 127.332 119.914 -0.456 0.000 2.340 112 V HA 0.248 4.368 4.120 0.000 0.000 0.277 112 V C -1.674 174.253 176.094 -0.279 0.000 1.017 112 V CA -1.253 60.748 62.300 -0.497 0.000 0.820 112 V CB 1.431 32.721 31.823 -0.889 0.000 1.028 112 V HN 0.605 nan 8.190 nan 0.000 0.436 113 P HA -0.110 nan 4.420 nan 0.000 0.216 113 P C 1.082 178.321 177.300 -0.103 0.000 1.153 113 P CA 1.394 64.429 63.100 -0.108 0.000 0.858 113 P CB 0.245 31.903 31.700 -0.070 0.000 0.789 114 L N -1.710 119.442 121.223 -0.119 0.000 2.783 114 L HA 0.135 4.475 4.340 0.000 0.000 0.236 114 L C 1.757 178.555 176.870 -0.120 0.000 1.225 114 L CA -0.318 54.465 54.840 -0.095 0.000 1.026 114 L CB -0.497 41.516 42.059 -0.076 0.000 1.314 114 L HN -0.049 nan 8.230 nan 0.000 0.489 115 L N -0.058 121.070 121.223 -0.159 0.000 2.021 115 L HA -0.244 4.096 4.340 0.000 0.000 0.215 115 L C 2.284 179.145 176.870 -0.013 0.000 1.074 115 L CA 2.000 56.744 54.840 -0.160 0.000 0.760 115 L CB -0.163 41.801 42.059 -0.158 0.000 0.889 115 L HN 0.095 nan 8.230 nan 0.000 0.433 116 V N -0.840 119.114 119.914 0.065 0.000 2.323 116 V HA -0.217 3.903 4.120 0.000 0.000 0.244 116 V C 2.453 178.609 176.094 0.105 0.000 1.041 116 V CA 1.679 64.094 62.300 0.191 0.000 1.025 116 V CB -0.563 31.320 31.823 0.099 0.000 0.656 116 V HN 0.423 nan 8.190 nan 0.000 0.451 117 E N 0.946 121.157 120.200 0.019 0.000 2.097 117 E HA -0.184 4.166 4.350 0.000 0.000 0.196 117 E C 1.666 178.243 176.600 -0.038 0.000 1.000 117 E CA 1.509 57.905 56.400 -0.006 0.000 0.804 117 E CB -0.272 29.415 29.700 -0.022 0.000 0.740 117 E HN 0.515 nan 8.360 nan 0.000 0.454 118 N N -0.304 118.345 118.700 -0.083 0.000 2.268 118 N HA 0.084 4.824 4.740 0.000 0.000 0.204 118 N C -0.543 174.836 175.510 -0.218 0.000 1.124 118 N CA 0.267 53.240 53.050 -0.129 0.000 0.838 118 N CB 0.817 39.225 38.487 -0.131 0.000 0.994 118 N HN -0.114 nan 8.380 nan 0.000 0.489 119 S N 0.090 115.606 115.700 -0.307 0.000 3.473 119 S HA -0.160 4.310 4.470 0.000 0.000 0.339 119 S C 1.076 175.171 174.600 -0.842 0.000 1.148 119 S CA 0.206 57.947 58.200 -0.766 0.000 0.969 119 S CB -1.792 61.151 63.200 -0.428 0.000 0.936 119 S HN 0.427 nan 8.310 nan 0.000 0.530 120 L N -0.047 120.865 121.223 -0.518 0.000 2.551 120 L HA -0.074 4.266 4.340 0.000 0.000 0.228 120 L C 2.078 178.825 176.870 -0.205 0.000 1.153 120 L CA 1.082 55.762 54.840 -0.268 0.000 0.851 120 L CB -0.473 41.484 42.059 -0.170 0.000 0.959 120 L HN 0.746 nan 8.230 nan 0.000 0.451 121 Y N -1.083 119.201 120.300 -0.026 0.000 2.497 121 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 121 Y C 2.033 177.941 175.900 0.013 0.000 1.137 121 Y CA 0.194 58.283 58.100 -0.018 0.000 1.285 121 Y CB -1.042 37.390 38.460 -0.048 0.000 0.991 121 Y HN 0.000 nan 8.280 nan 0.000 0.556 122 K N 0.428 120.766 120.400 -0.104 0.000 2.442 122 K HA -0.045 4.275 4.320 0.000 0.000 0.198 122 K C 1.143 177.756 176.600 0.022 0.000 1.042 122 K CA 0.734 57.031 56.287 0.018 0.000 0.958 122 K CB 0.042 32.499 32.500 -0.072 0.000 0.766 122 K HN 0.164 nan 8.250 nan 0.000 0.474 123 K N -0.156 120.275 120.400 0.051 0.000 2.358 123 K HA 0.203 4.523 4.320 0.000 0.000 0.197 123 K C 0.137 176.771 176.600 0.057 0.000 1.025 123 K CA 0.029 56.346 56.287 0.050 0.000 1.104 123 K CB 1.031 33.574 32.500 0.072 0.000 0.855 123 K HN 0.022 nan 8.250 nan 0.000 0.531 124 A N 1.074 123.952 122.820 0.097 0.000 2.325 124 A HA 0.417 4.737 4.320 0.000 0.000 0.333 124 A C 0.639 178.143 177.584 -0.133 0.000 1.155 124 A CA -0.598 51.448 52.037 0.015 0.000 0.814 124 A CB 0.657 19.709 19.000 0.086 0.000 1.206 124 A HN 0.030 nan 8.150 nan 0.000 0.482 125 N N -0.151 118.334 118.700 -0.358 0.000 2.376 125 N HA 0.011 4.751 4.740 0.000 0.000 0.177 125 N C 0.357 175.627 175.510 -0.399 0.000 1.024 125 N CA 0.832 53.588 53.050 -0.489 0.000 0.893 125 N CB 0.142 37.951 38.487 -1.129 0.000 0.980 125 N HN 0.656 nan 8.380 nan 0.000 0.439 126 R N -0.079 120.175 120.500 -0.409 0.000 2.668 126 R HA 0.449 4.789 4.340 0.000 0.000 0.272 126 R C -1.912 174.272 176.300 -0.193 0.000 1.019 126 R CA -0.425 55.516 56.100 -0.265 0.000 0.894 126 R CB 1.762 31.850 30.300 -0.354 0.000 1.228 126 R HN -0.299 nan 8.270 nan 0.000 0.460 127 V N 4.772 124.626 119.914 -0.101 0.000 2.444 127 V HA 0.488 4.608 4.120 0.000 0.000 0.294 127 V C -1.174 174.905 176.094 -0.025 0.000 1.022 127 V CA -0.812 61.450 62.300 -0.064 0.000 0.850 127 V CB 1.479 33.280 31.823 -0.036 0.000 0.992 127 V HN 0.637 nan 8.190 nan 0.000 0.426 128 L N 6.942 128.151 121.223 -0.023 0.000 2.313 128 L HA 0.729 5.069 4.340 0.000 0.000 0.283 128 L C -0.580 176.302 176.870 0.020 0.000 1.013 128 L CA -0.017 54.849 54.840 0.045 0.000 0.816 128 L CB 1.760 43.870 42.059 0.085 0.000 1.236 128 L HN 0.415 nan 8.230 nan 0.000 0.419 129 V N 6.074 126.007 119.914 0.033 0.000 2.384 129 V HA 0.389 4.509 4.120 0.000 0.000 0.287 129 V C -0.258 175.858 176.094 0.037 0.000 1.020 129 V CA -0.735 61.575 62.300 0.016 0.000 0.850 129 V CB 1.853 33.677 31.823 0.001 0.000 0.987 129 V HN 0.527 nan 8.190 nan 0.000 0.436 130 V N 4.594 124.528 119.914 0.034 0.000 2.389 130 V HA 0.219 4.339 4.120 0.000 0.000 0.264 130 V C 0.004 176.114 176.094 0.027 0.000 1.049 130 V CA -0.139 62.188 62.300 0.045 0.000 0.932 130 V CB 1.141 32.992 31.823 0.047 0.000 1.011 130 V HN 0.965 nan 8.190 nan 0.000 0.475 131 D N 4.098 124.515 120.400 0.027 0.000 2.185 131 D HA 0.693 5.333 4.640 0.000 0.000 0.247 131 D C -0.508 175.801 176.300 0.016 0.000 1.027 131 D CA -0.231 53.779 54.000 0.017 0.000 0.861 131 D CB 1.967 42.776 40.800 0.015 0.000 1.202 131 D HN 0.483 nan 8.370 nan 0.000 0.453 132 V N 0.219 120.139 119.914 0.010 0.000 3.206 132 V HA 0.725 4.845 4.120 0.000 0.000 0.305 132 V C -0.215 175.883 176.094 0.006 0.000 1.257 132 V CA -0.853 61.452 62.300 0.009 0.000 1.057 132 V CB 1.070 32.899 31.823 0.010 0.000 1.075 132 V HN 0.665 nan 8.190 nan 0.000 0.443 133 S N 0.265 115.969 115.700 0.005 0.000 2.603 133 S HA 0.509 4.979 4.470 0.000 0.000 0.268 133 S C -1.849 172.753 174.600 0.003 0.000 1.317 133 S CA -0.648 57.554 58.200 0.003 0.000 1.012 133 S CB 0.987 64.190 63.200 0.004 0.000 0.926 133 S HN 0.704 nan 8.310 nan 0.000 0.539 134 P HA -0.093 nan 4.420 nan 0.000 0.218 134 P C 1.449 178.750 177.300 0.003 0.000 1.149 134 P CA 1.122 64.222 63.100 0.001 0.000 0.817 134 P CB 0.050 31.749 31.700 -0.001 0.000 0.785 135 E N -0.719 119.483 120.200 0.004 0.000 2.058 135 E HA -0.187 4.163 4.350 0.000 0.000 0.194 135 E C 1.481 178.085 176.600 0.007 0.000 0.997 135 E CA 1.840 58.243 56.400 0.005 0.000 0.801 135 E CB -0.440 29.263 29.700 0.005 0.000 0.746 135 E HN 0.122 nan 8.360 nan 0.000 0.450 136 T N 0.880 115.438 114.554 0.007 0.000 2.746 136 T HA -0.162 4.188 4.350 0.000 0.000 0.267 136 T C 1.820 176.525 174.700 0.009 0.000 1.039 136 T CA 1.387 63.492 62.100 0.008 0.000 1.142 136 T CB -0.167 68.706 68.868 0.008 0.000 0.866 136 T HN 0.284 nan 8.240 nan 0.000 0.444 137 Q N 0.386 120.190 119.800 0.008 0.000 2.061 137 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 137 Q C 2.406 178.413 176.000 0.012 0.000 0.984 137 Q CA 1.236 57.044 55.803 0.008 0.000 0.846 137 Q CB -0.434 28.306 28.738 0.004 0.000 0.902 137 Q HN 0.483 nan 8.270 nan 0.000 0.421 138 L N 0.548 121.778 121.223 0.011 0.000 1.976 138 L HA -0.216 4.124 4.340 0.000 0.000 0.209 138 L C 2.404 179.285 176.870 0.019 0.000 1.071 138 L CA 1.388 56.238 54.840 0.016 0.000 0.746 138 L CB -0.448 41.619 42.059 0.013 0.000 0.890 138 L HN 0.122 nan 8.230 nan 0.000 0.432 139 K N -0.096 120.313 120.400 0.015 0.000 2.032 139 K HA -0.192 4.128 4.320 0.000 0.000 0.209 139 K C 2.282 178.891 176.600 0.015 0.000 1.048 139 K CA 1.539 57.834 56.287 0.014 0.000 0.927 139 K CB -0.185 32.322 32.500 0.011 0.000 0.712 139 K HN 0.245 nan 8.250 nan 0.000 0.441 140 R N 0.457 120.966 120.500 0.015 0.000 2.075 140 R HA -0.015 4.325 4.340 0.000 0.000 0.232 140 R C 1.145 177.457 176.300 0.020 0.000 1.126 140 R CA 0.928 57.038 56.100 0.016 0.000 0.963 140 R CB -0.405 29.904 30.300 0.015 0.000 0.858 140 R HN 0.181 nan 8.270 nan 0.000 0.435 144 R N 0.913 121.421 120.500 0.013 0.000 2.103 144 R HA -0.117 4.223 4.340 0.000 0.000 0.242 144 R C 0.388 176.695 176.300 0.011 0.000 1.142 144 R CA 2.264 58.372 56.100 0.013 0.000 0.960 144 R CB 0.005 30.314 30.300 0.016 0.000 0.858 144 R HN 0.195 nan 8.270 nan 0.000 0.439 145 D N 0.061 120.470 120.400 0.015 0.000 2.369 145 D HA -0.041 4.599 4.640 0.000 0.000 0.211 145 D C -0.453 175.842 176.300 -0.008 0.000 1.077 145 D CA 0.158 54.163 54.000 0.009 0.000 0.842 145 D CB 0.008 40.823 40.800 0.026 0.000 0.947 145 D HN 0.335 nan 8.370 nan 0.000 0.509 146 D N 1.399 121.796 120.400 -0.005 0.000 3.003 146 D HA -0.190 4.450 4.640 0.000 0.000 0.223 146 D C -0.832 175.447 176.300 -0.036 0.000 1.204 146 D CA 0.263 54.254 54.000 -0.015 0.000 0.828 146 D CB -0.620 40.170 40.800 -0.016 0.000 0.918 146 D HN -0.036 nan 8.370 nan 0.000 0.401 147 V N 0.827 120.724 119.914 -0.028 0.000 3.181 147 V HA 0.479 4.599 4.120 0.000 0.000 0.308 147 V C 0.891 176.980 176.094 -0.008 0.000 1.214 147 V CA -0.488 61.772 62.300 -0.067 0.000 1.053 147 V CB 1.579 33.320 31.823 -0.137 0.000 1.069 147 V HN 0.402 nan 8.190 nan 0.000 0.441 148 T N 0.097 114.649 114.554 -0.003 0.000 2.856 148 T HA 0.140 4.490 4.350 0.000 0.000 0.306 148 T C 1.115 175.865 174.700 0.084 0.000 1.062 148 T CA 0.521 62.647 62.100 0.042 0.000 1.083 148 T CB 0.594 69.489 68.868 0.044 0.000 0.984 148 T HN 0.833 nan 8.240 nan 0.000 0.542 149 R N 1.123 121.656 120.500 0.055 0.000 2.148 149 R HA -0.039 4.301 4.340 0.000 0.000 0.227 149 R C 1.723 178.054 176.300 0.050 0.000 1.103 149 R CA 1.615 57.744 56.100 0.047 0.000 0.983 149 R CB -0.086 30.231 30.300 0.029 0.000 0.874 149 R HN 0.700 nan 8.270 nan 0.000 0.451 150 E N -1.025 119.210 120.200 0.058 0.000 2.285 150 E HA -0.126 4.225 4.350 0.000 0.000 0.194 150 E C 1.415 178.054 176.600 0.065 0.000 0.997 150 E CA 1.118 57.547 56.400 0.049 0.000 0.845 150 E CB -0.136 29.590 29.700 0.044 0.000 0.782 150 E HN 0.521 nan 8.360 nan 0.000 0.491 151 H N -0.344 118.727 119.070 0.002 0.000 2.363 151 H HA 0.018 4.574 4.556 0.000 0.000 0.301 151 H C 1.643 176.973 175.328 0.002 0.000 1.074 151 H CA 1.356 57.406 56.048 0.002 0.000 1.354 151 H CB 0.081 29.844 29.762 0.003 0.000 1.397 151 H HN 0.004 nan 8.280 nan 0.000 0.516 152 V N 0.742 120.674 119.914 0.031 0.000 2.548 152 V HA -0.155 3.965 4.120 0.000 0.000 0.249 152 V C 2.082 178.142 176.094 -0.057 0.000 1.055 152 V CA 1.904 64.188 62.300 -0.027 0.000 1.065 152 V CB -0.367 31.481 31.823 0.040 0.000 0.681 152 V HN 0.493 nan 8.190 nan 0.000 0.462 153 E N -0.295 119.886 120.200 -0.031 0.000 2.153 153 E HA -0.219 4.131 4.350 0.000 0.000 0.194 153 E C 2.381 178.949 176.600 -0.054 0.000 0.988 153 E CA 0.920 57.303 56.400 -0.030 0.000 0.811 153 E CB -0.049 29.644 29.700 -0.011 0.000 0.746 153 E HN 0.577 nan 8.360 nan 0.000 0.466 154 Q N 0.206 119.953 119.800 -0.089 0.000 2.079 154 Q HA -0.126 4.215 4.340 0.000 0.000 0.200 154 Q C 2.293 178.226 176.000 -0.113 0.000 0.974 154 Q CA 0.991 56.732 55.803 -0.102 0.000 0.840 154 Q CB -0.172 28.481 28.738 -0.142 0.000 0.898 154 Q HN 0.421 nan 8.270 nan 0.000 0.430 155 I N 0.603 121.080 120.570 -0.156 0.000 2.226 155 I HA -0.262 3.908 4.170 0.000 0.000 0.245 155 I C 2.242 178.319 176.117 -0.066 0.000 1.100 155 I CA 0.879 62.108 61.300 -0.118 0.000 1.374 155 I CB -0.326 37.600 38.000 -0.124 0.000 1.057 155 I HN 0.121 nan 8.210 nan 0.000 0.413 156 L N 0.568 121.759 121.223 -0.054 0.000 2.191 156 L HA -0.162 4.178 4.340 0.000 0.000 0.212 156 L C 2.745 179.597 176.870 -0.030 0.000 1.103 156 L CA 1.052 55.872 54.840 -0.034 0.000 0.769 156 L CB -0.665 41.380 42.059 -0.025 0.000 0.908 156 L HN 0.245 nan 8.230 nan 0.000 0.438 157 A N -0.186 122.613 122.820 -0.035 0.000 2.014 157 A HA 0.058 4.378 4.320 0.000 0.000 0.218 157 A C 2.358 179.927 177.584 -0.026 0.000 1.163 157 A CA 1.315 53.336 52.037 -0.028 0.000 0.652 157 A CB -0.323 18.660 19.000 -0.029 0.000 0.808 157 A HN 0.365 nan 8.150 nan 0.000 0.449 158 A N -1.164 121.636 122.820 -0.033 0.000 2.195 158 A HA 0.249 4.570 4.320 0.000 0.000 0.210 158 A C 1.071 178.642 177.584 -0.023 0.000 1.165 158 A CA 0.028 52.048 52.037 -0.028 0.000 0.806 158 A CB 0.009 18.988 19.000 -0.034 0.000 0.847 158 A HN 0.619 nan 8.150 nan 0.000 0.482 159 Q N -0.838 118.948 119.800 -0.023 0.000 2.195 159 Q HA 0.645 4.985 4.340 0.000 0.000 0.250 159 Q C 0.018 176.010 176.000 -0.015 0.000 0.988 159 Q CA -0.632 55.159 55.803 -0.020 0.000 0.911 159 Q CB 1.395 30.120 28.738 -0.022 0.000 1.258 159 Q HN 0.344 nan 8.270 nan 0.000 0.475 160 A N 0.882 123.696 122.820 -0.011 0.000 2.492 160 A HA 0.220 4.540 4.320 0.000 0.000 0.236 160 A C 0.373 177.951 177.584 -0.010 0.000 1.078 160 A CA 0.018 52.051 52.037 -0.007 0.000 0.773 160 A CB -0.135 18.866 19.000 0.000 0.000 1.023 160 A HN 0.716 nan 8.150 nan 0.000 0.504 161 T N -1.160 113.388 114.554 -0.010 0.000 2.816 161 T HA 0.302 4.652 4.350 0.000 0.000 0.282 161 T C 1.237 175.929 174.700 -0.013 0.000 0.993 161 T CA 0.103 62.196 62.100 -0.011 0.000 0.994 161 T CB 0.735 69.597 68.868 -0.011 0.000 1.025 161 T HN 0.737 nan 8.240 nan 0.000 0.529 162 R N 0.413 120.906 120.500 -0.012 0.000 2.083 162 R HA -0.161 4.179 4.340 0.000 0.000 0.237 162 R C 1.982 178.272 176.300 -0.016 0.000 1.137 162 R CA 2.052 58.145 56.100 -0.012 0.000 0.951 162 R CB -0.414 29.881 30.300 -0.008 0.000 0.851 162 R HN 0.807 nan 8.270 nan 0.000 0.434 163 E N 0.174 120.365 120.200 -0.016 0.000 2.150 163 E HA -0.100 4.250 4.350 0.000 0.000 0.193 163 E C 1.762 178.345 176.600 -0.028 0.000 0.985 163 E CA 1.275 57.663 56.400 -0.020 0.000 0.814 163 E CB -0.152 29.538 29.700 -0.016 0.000 0.752 163 E HN 0.489 nan 8.360 nan 0.000 0.466 164 A N 0.863 123.667 122.820 -0.026 0.000 1.930 164 A HA -0.137 4.183 4.320 0.000 0.000 0.217 164 A C 2.011 179.566 177.584 -0.049 0.000 1.175 164 A CA 1.203 53.220 52.037 -0.033 0.000 0.627 164 A CB -0.215 18.775 19.000 -0.017 0.000 0.815 164 A HN 0.063 nan 8.150 nan 0.000 0.443 165 R N -0.578 119.899 120.500 -0.037 0.000 2.073 165 R HA 0.055 4.395 4.340 0.000 0.000 0.229 165 R C 1.959 178.225 176.300 -0.057 0.000 1.120 165 R CA 1.203 57.277 56.100 -0.044 0.000 0.967 165 R CB -0.447 29.837 30.300 -0.027 0.000 0.862 165 R HN 0.488 nan 8.270 nan 0.000 0.436 166 L N 0.234 121.431 121.223 -0.043 0.000 2.131 166 L HA -0.120 4.220 4.340 0.000 0.000 0.210 166 L C 2.585 179.419 176.870 -0.059 0.000 1.092 166 L CA 1.010 55.827 54.840 -0.040 0.000 0.759 166 L CB -0.553 41.491 42.059 -0.025 0.000 0.903 166 L HN 0.233 nan 8.230 nan 0.000 0.435 167 A N -0.001 122.774 122.820 -0.075 0.000 2.019 167 A HA -0.118 4.202 4.320 0.000 0.000 0.219 167 A C 2.035 179.530 177.584 -0.149 0.000 1.164 167 A CA 1.803 53.783 52.037 -0.095 0.000 0.644 167 A CB -0.538 18.407 19.000 -0.091 0.000 0.805 167 A HN 0.369 nan 8.150 nan 0.000 0.449 168 V N -4.415 115.379 119.914 -0.201 0.000 3.578 168 V HA 0.648 4.768 4.120 0.000 0.000 0.290 168 V C 0.884 176.868 176.094 -0.183 0.000 1.376 168 V CA -0.080 62.037 62.300 -0.304 0.000 1.083 168 V CB -0.941 30.507 31.823 -0.626 0.000 0.911 168 V HN 0.533 nan 8.190 nan 0.000 0.433 169 A N 0.802 123.559 122.820 -0.105 0.000 2.440 169 A HA 0.385 4.706 4.320 0.000 0.000 0.251 169 A C 0.897 178.466 177.584 -0.026 0.000 1.089 169 A CA 0.269 52.276 52.037 -0.051 0.000 0.779 169 A CB 0.185 19.171 19.000 -0.024 0.000 1.022 169 A HN 0.424 nan 8.150 nan 0.000 0.492 170 D N 0.341 120.741 120.400 -0.000 0.000 2.262 170 D HA 0.041 4.681 4.640 0.000 0.000 0.212 170 D C -0.381 175.961 176.300 0.068 0.000 0.964 170 D CA 1.039 55.058 54.000 0.030 0.000 0.875 170 D CB 0.331 41.152 40.800 0.034 0.000 0.996 170 D HN 0.627 nan 8.370 nan 0.000 0.497 171 D N 0.249 120.701 120.400 0.086 0.000 2.575 171 D HA 0.392 5.032 4.640 0.000 0.000 0.236 171 D C -0.565 175.785 176.300 0.083 0.000 1.075 171 D CA -0.498 53.569 54.000 0.112 0.000 0.860 171 D CB 3.396 44.312 40.800 0.194 0.000 1.475 171 D HN -0.272 nan 8.370 nan 0.000 0.474 172 V N 1.762 121.719 119.914 0.072 0.000 2.638 172 V HA 0.477 4.597 4.120 0.000 0.000 0.306 172 V C -0.335 175.798 176.094 0.064 0.000 1.052 172 V CA -0.829 61.505 62.300 0.056 0.000 0.885 172 V CB 2.423 34.266 31.823 0.033 0.000 0.999 172 V HN 0.483 nan 8.190 nan 0.000 0.424 173 I N 3.189 123.801 120.570 0.070 0.000 2.447 173 I HA 0.449 4.619 4.170 0.000 0.000 0.287 173 I C -0.626 175.521 176.117 0.051 0.000 1.023 173 I CA -0.379 60.963 61.300 0.071 0.000 1.083 173 I CB 1.497 39.564 38.000 0.111 0.000 1.245 173 I HN 0.702 nan 8.210 nan 0.000 0.434 174 D N 6.479 126.901 120.400 0.036 0.000 2.383 174 D HA 0.023 4.663 4.640 0.000 0.000 0.252 174 D C -0.401 175.915 176.300 0.027 0.000 1.166 174 D CA 0.574 54.590 54.000 0.026 0.000 0.879 174 D CB 0.762 41.573 40.800 0.018 0.000 1.164 174 D HN 0.726 nan 8.370 nan 0.000 0.462 175 N N 3.885 122.600 118.700 0.026 0.000 2.497 175 N HA 0.060 4.800 4.740 0.000 0.000 0.284 175 N C 0.258 175.779 175.510 0.018 0.000 1.459 175 N CA -0.430 52.635 53.050 0.025 0.000 0.899 175 N CB 0.133 38.640 38.487 0.033 0.000 1.316 175 N HN 0.297 nan 8.380 nan 0.000 0.500 176 N N -0.154 118.555 118.700 0.014 0.000 2.331 176 N HA -0.043 4.697 4.740 0.000 0.000 0.180 176 N C 1.076 176.592 175.510 0.009 0.000 1.019 176 N CA 0.703 53.760 53.050 0.011 0.000 0.881 176 N CB 0.357 38.849 38.487 0.009 0.000 0.972 176 N HN 0.315 nan 8.380 nan 0.000 0.435 177 G N -0.084 108.722 108.800 0.009 0.000 2.773 177 G HA2 0.579 4.539 3.960 0.000 0.000 0.186 177 G HA3 0.579 4.539 3.960 0.000 0.000 0.186 177 G C -0.454 174.450 174.900 0.007 0.000 1.411 177 G CA 0.026 45.130 45.100 0.007 0.000 1.054 177 G HN 0.245 nan 8.290 nan 0.000 0.579 178 A N -0.345 122.478 122.820 0.004 0.000 2.332 178 A HA 0.561 4.881 4.320 0.000 0.000 0.258 178 A C -1.025 176.561 177.584 0.003 0.000 1.087 178 A CA -0.679 51.360 52.037 0.004 0.000 0.802 178 A CB 0.388 19.388 19.000 0.001 0.000 1.042 178 A HN 0.321 nan 8.150 nan 0.000 0.489 179 P HA -0.204 nan 4.420 nan 0.000 0.216 179 P C 0.742 178.038 177.300 -0.006 0.000 1.153 179 P CA 1.740 64.841 63.100 0.002 0.000 0.858 179 P CB -0.025 31.676 31.700 0.002 0.000 0.789 180 D N -0.419 119.976 120.400 -0.008 0.000 2.263 180 D HA -0.133 4.507 4.640 0.000 0.000 0.208 180 D C 1.598 177.889 176.300 -0.015 0.000 0.971 180 D CA 1.185 55.176 54.000 -0.014 0.000 0.867 180 D CB -0.648 40.145 40.800 -0.012 0.000 0.929 180 D HN 0.154 nan 8.370 nan 0.000 0.492 181 A N 1.516 124.331 122.820 -0.009 0.000 2.168 181 A HA 0.026 4.346 4.320 0.000 0.000 0.215 181 A C 2.358 179.937 177.584 -0.009 0.000 1.152 181 A CA 0.488 52.521 52.037 -0.008 0.000 0.716 181 A CB -0.833 18.166 19.000 -0.002 0.000 0.794 181 A HN 0.495 nan 8.150 nan 0.000 0.465 182 I N -4.223 116.341 120.570 -0.011 0.000 3.578 182 I HA 0.260 4.430 4.170 0.000 0.000 0.295 182 I C 2.008 178.102 176.117 -0.038 0.000 1.280 182 I CA 0.709 62.002 61.300 -0.012 0.000 1.347 182 I CB -0.266 37.734 38.000 0.001 0.000 1.051 182 I HN 0.104 nan 8.210 nan 0.000 0.460 183 A N 1.489 124.281 122.820 -0.046 0.000 1.903 183 A HA -0.288 4.032 4.320 0.000 0.000 0.219 183 A C 2.553 180.098 177.584 -0.064 0.000 1.191 183 A CA 2.509 54.506 52.037 -0.066 0.000 0.638 183 A CB -1.167 17.802 19.000 -0.051 0.000 0.823 183 A HN 0.557 nan 8.150 nan 0.000 0.451 184 S N -0.610 115.065 115.700 -0.042 0.000 2.359 184 S HA -0.208 4.262 4.470 0.000 0.000 0.224 184 S C 1.745 176.323 174.600 -0.038 0.000 1.035 184 S CA 1.800 59.979 58.200 -0.035 0.000 1.018 184 S CB -0.555 62.631 63.200 -0.023 0.000 0.876 184 S HN 0.591 nan 8.310 nan 0.000 0.448 185 D N 0.532 120.914 120.400 -0.030 0.000 2.117 185 D HA -0.045 4.595 4.640 0.000 0.000 0.198 185 D C 2.127 178.404 176.300 -0.039 0.000 0.982 185 D CA 1.060 55.050 54.000 -0.017 0.000 0.828 185 D CB -0.541 40.266 40.800 0.012 0.000 0.967 185 D HN 0.305 nan 8.370 nan 0.000 0.464 186 V N 1.616 121.471 119.914 -0.098 0.000 2.343 186 V HA -0.242 3.878 4.120 0.000 0.000 0.247 186 V C 2.550 178.522 176.094 -0.203 0.000 1.051 186 V CA 1.808 63.951 62.300 -0.262 0.000 1.036 186 V CB -0.727 30.834 31.823 -0.437 0.000 0.654 186 V HN 0.172 nan 8.190 nan 0.000 0.451 187 A N -0.208 122.543 122.820 -0.115 0.000 1.898 187 A HA -0.193 4.127 4.320 0.000 0.000 0.216 187 A C 2.389 179.971 177.584 -0.003 0.000 1.181 187 A CA 1.632 53.646 52.037 -0.039 0.000 0.620 187 A CB -0.440 18.540 19.000 -0.034 0.000 0.819 187 A HN 0.500 nan 8.150 nan 0.000 0.442 188 R N -0.628 119.853 120.500 -0.032 0.000 2.075 188 R HA -0.004 4.336 4.340 0.000 0.000 0.232 188 R C 2.070 178.329 176.300 -0.069 0.000 1.126 188 R CA 1.397 57.473 56.100 -0.041 0.000 0.963 188 R CB -0.489 29.784 30.300 -0.045 0.000 0.858 188 R HN 0.494 nan 8.270 nan 0.000 0.435 189 L N -0.809 120.355 121.223 -0.100 0.000 2.027 189 L HA -0.195 4.146 4.340 0.000 0.000 0.206 189 L C 2.578 179.201 176.870 -0.411 0.000 1.074 189 L CA 1.482 56.123 54.840 -0.332 0.000 0.745 189 L CB -0.571 41.380 42.059 -0.180 0.000 0.898 189 L HN 0.256 nan 8.230 nan 0.000 0.433 190 H N 0.192 119.225 119.070 -0.061 0.000 2.352 190 H HA -0.162 4.394 4.556 0.000 0.000 0.299 190 H C 2.085 177.490 175.328 0.127 0.000 1.097 190 H CA 1.621 57.794 56.048 0.208 0.000 1.311 190 H CB 0.048 29.926 29.762 0.193 0.000 1.377 190 H HN 0.288 nan 8.280 nan 0.000 0.504 191 A N -0.380 122.414 122.820 -0.043 0.000 1.898 191 A HA -0.208 4.112 4.320 0.000 0.000 0.216 191 A C 2.362 179.924 177.584 -0.037 0.000 1.181 191 A CA 1.718 53.708 52.037 -0.078 0.000 0.620 191 A CB -1.104 17.887 19.000 -0.014 0.000 0.819 191 A HN 0.789 nan 8.150 nan 0.000 0.442 192 H N -2.398 116.565 119.070 -0.178 0.000 2.357 192 H HA -0.175 4.381 4.556 0.000 0.000 0.301 192 H C 1.872 177.140 175.328 -0.100 0.000 1.082 192 H CA 1.614 57.574 56.048 -0.147 0.000 1.342 192 H CB -0.029 29.628 29.762 -0.175 0.000 1.389 192 H HN 0.539 nan 8.280 nan 0.000 0.511 193 Y N 0.743 120.891 120.300 -0.254 0.000 2.224 193 Y HA -0.180 4.370 4.550 0.000 0.000 0.289 193 Y C 2.690 178.278 175.900 -0.520 0.000 1.146 193 Y CA 0.592 58.319 58.100 -0.622 0.000 1.182 193 Y CB -0.793 36.986 38.460 -1.136 0.000 0.983 193 Y HN 0.230 nan 8.280 nan 0.000 0.524 194 L N -0.399 120.764 121.223 -0.100 0.000 2.046 194 L HA -0.271 4.069 4.340 0.000 0.000 0.208 194 L C 2.612 179.449 176.870 -0.055 0.000 1.077 194 L CA 1.670 56.506 54.840 -0.007 0.000 0.747 194 L CB -0.553 41.462 42.059 -0.073 0.000 0.896 194 L HN 0.243 nan 8.230 nan 0.000 0.432 195 Q N 0.175 119.942 119.800 -0.056 0.000 2.079 195 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 195 Q C 2.395 178.342 176.000 -0.088 0.000 0.974 195 Q CA 1.335 57.123 55.803 -0.026 0.000 0.840 195 Q CB 0.019 28.785 28.738 0.045 0.000 0.898 195 Q HN 0.485 nan 8.270 nan 0.000 0.430 196 L N -0.023 121.065 121.223 -0.224 0.000 2.046 196 L HA -0.161 4.179 4.340 0.000 0.000 0.208 196 L C 2.531 179.056 176.870 -0.576 0.000 1.077 196 L CA 1.067 55.661 54.840 -0.410 0.000 0.747 196 L CB -0.548 41.126 42.059 -0.641 0.000 0.896 196 L HN 0.258 nan 8.230 nan 0.000 0.432 197 A N -0.025 122.384 122.820 -0.684 0.000 1.933 197 A HA -0.212 4.108 4.320 0.000 0.000 0.218 197 A C 2.508 180.150 177.584 0.097 0.000 1.175 197 A CA 1.953 53.741 52.037 -0.414 0.000 0.628 197 A CB -0.655 18.257 19.000 -0.147 0.000 0.814 197 A HN 0.526 nan 8.150 nan 0.000 0.444 198 S N -1.055 114.663 115.700 0.030 0.000 2.453 198 S HA -0.111 4.359 4.470 0.000 0.000 0.231 198 S C 1.714 176.358 174.600 0.072 0.000 1.005 198 S CA 1.209 59.450 58.200 0.070 0.000 0.949 198 S CB -0.216 63.005 63.200 0.034 0.000 0.774 198 S HN 0.702 nan 8.310 nan 0.000 0.510 199 Q N -0.149 119.697 119.800 0.077 0.000 2.402 199 Q HA 0.255 4.595 4.340 0.000 0.000 0.231 199 Q C 1.742 177.802 176.000 0.100 0.000 0.888 199 Q CA 0.449 56.290 55.803 0.064 0.000 0.938 199 Q CB -0.220 28.544 28.738 0.043 0.000 1.086 199 Q HN 0.780 nan 8.270 nan 0.000 0.543 200 F N 0.121 120.042 119.950 -0.048 0.000 2.115 200 F HA -0.235 4.292 4.527 0.000 0.000 0.300 200 F C 1.723 177.549 175.800 0.042 0.000 1.092 200 F CA 0.965 58.977 58.000 0.021 0.000 1.245 200 F CB -0.592 38.468 39.000 0.099 0.000 0.995 200 F HN -0.217 nan 8.300 nan 0.000 0.481 201 V N -0.138 119.263 119.914 -0.855 0.000 2.407 201 V HA -0.254 3.866 4.120 0.000 0.000 0.248 201 V C 2.608 178.531 176.094 -0.285 0.000 1.055 201 V CA 2.104 63.971 62.300 -0.722 0.000 1.049 201 V CB -0.582 30.859 31.823 -0.636 0.000 0.662 201 V HN 0.636 nan 8.190 nan 0.000 0.455 202 S N -1.559 114.039 115.700 -0.170 0.000 2.511 202 S HA 0.067 4.537 4.470 0.000 0.000 0.214 202 S C 1.047 175.623 174.600 -0.039 0.000 0.997 202 S CA -0.216 57.932 58.200 -0.086 0.000 0.908 202 S CB -0.145 63.018 63.200 -0.062 0.000 0.803 202 S HN 0.562 nan 8.310 nan 0.000 0.504 203 Q N 2.639 122.429 119.800 -0.017 0.000 2.339 203 Q HA 0.051 4.391 4.340 0.000 0.000 0.308 203 Q C 0.003 176.013 176.000 0.016 0.000 1.097 203 Q CA 0.507 56.322 55.803 0.020 0.000 1.007 203 Q CB 0.230 29.006 28.738 0.063 0.000 1.051 203 Q HN 0.385 nan 8.270 nan 0.000 0.381 204 E N 0.000 120.208 120.200 0.013 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.407 56.400 0.011 0.000 0.976 204 E CB 0.000 29.704 29.700 0.007 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440