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 3byq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLIEIRKRTL IVETTYHENG PAPAQPLKLA ASCAVIRNPY AGRYEPDLXP DATA SEQUENCE FXAELRSLGT LLATELVDTL GKDNIEVYSK AAIVGVDGEX EHGAVWHEAG DATA SEQUENCE GWAXRSVLGE PKAXVPAVKA VATAGYRXXV PVHYIHASYV RSHFNSIEIG DATA SEQUENCE IQDAPRPREI LFALVXGTGA RVHARLGGLT KEAVSVHDGQ R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.218 63.200 0.031 0.000 0.593 3 L N 3.859 125.121 121.223 0.066 0.000 2.591 3 L HA 0.442 4.781 4.340 -0.002 0.000 0.228 3 L C -0.212 176.743 176.870 0.143 0.000 1.133 3 L CA 0.524 55.406 54.840 0.070 0.000 0.880 3 L CB -0.095 42.077 42.059 0.189 0.000 1.033 3 L HN 0.535 nan 8.230 nan 0.000 0.450 4 I N 0.256 120.898 120.570 0.120 0.000 2.390 4 I HA 0.211 4.380 4.170 -0.002 0.000 0.283 4 I C -0.455 175.701 176.117 0.065 0.000 1.016 4 I CA -0.169 61.207 61.300 0.126 0.000 1.151 4 I CB 1.376 39.443 38.000 0.111 0.000 1.293 4 I HN 0.055 nan 8.210 nan 0.000 0.458 5 E N 7.287 127.517 120.200 0.049 0.000 2.186 5 E HA 0.463 4.812 4.350 -0.002 0.000 0.255 5 E C -0.814 175.798 176.600 0.020 0.000 0.881 5 E CA -0.516 55.896 56.400 0.019 0.000 0.752 5 E CB 2.292 31.988 29.700 -0.007 0.000 1.176 5 E HN 0.496 nan 8.360 nan 0.000 0.421 6 I N 3.145 123.728 120.570 0.021 0.000 2.352 6 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 6 I C 1.579 177.697 176.117 0.003 0.000 1.036 6 I CA 0.017 61.327 61.300 0.016 0.000 1.336 6 I CB 0.950 38.964 38.000 0.022 0.000 1.407 6 I HN 0.501 nan 8.210 nan 0.000 0.497 7 R N 6.657 127.154 120.500 -0.005 0.000 2.087 7 R HA 0.132 4.471 4.340 -0.002 0.000 0.216 7 R C 0.029 176.324 176.300 -0.009 0.000 1.114 7 R CA 0.742 56.835 56.100 -0.011 0.000 1.002 7 R CB 0.441 30.729 30.300 -0.020 0.000 0.903 7 R HN 0.712 nan 8.270 nan 0.000 0.445 8 K N -0.542 119.852 120.400 -0.010 0.000 2.556 8 K HA 0.425 4.743 4.320 -0.002 0.000 0.274 8 K C -1.501 175.095 176.600 -0.006 0.000 0.966 8 K CA -0.990 55.292 56.287 -0.008 0.000 0.865 8 K CB 2.144 34.636 32.500 -0.012 0.000 1.444 8 K HN -0.094 nan 8.250 nan 0.000 0.433 9 R N 0.398 120.898 120.500 -0.001 0.000 2.744 9 R HA 0.511 4.850 4.340 -0.002 0.000 0.279 9 R C -1.183 175.119 176.300 0.003 0.000 0.977 9 R CA -0.916 55.186 56.100 0.004 0.000 0.906 9 R CB 2.477 32.785 30.300 0.013 0.000 1.197 9 R HN 0.930 nan 8.270 nan 0.000 0.463 10 T N -0.599 113.958 114.554 0.005 0.000 2.893 10 T HA 0.611 4.960 4.350 -0.002 0.000 0.293 10 T C -1.217 173.491 174.700 0.013 0.000 1.027 10 T CA -0.851 61.253 62.100 0.005 0.000 0.988 10 T CB 1.584 70.451 68.868 -0.001 0.000 1.043 10 T HN 0.278 nan 8.240 nan 0.000 0.461 11 L N 2.816 124.047 121.223 0.013 0.000 2.356 11 L HA 0.815 5.154 4.340 -0.002 0.000 0.277 11 L C -1.335 175.542 176.870 0.011 0.000 0.996 11 L CA -1.081 53.769 54.840 0.017 0.000 0.822 11 L CB 1.399 43.469 42.059 0.019 0.000 1.256 11 L HN 0.926 nan 8.230 nan 0.000 0.413 12 I N 5.071 125.648 120.570 0.010 0.000 2.498 12 I HA 0.642 4.810 4.170 -0.002 0.000 0.290 12 I C -1.406 174.712 176.117 0.002 0.000 1.032 12 I CA -0.677 60.625 61.300 0.004 0.000 1.073 12 I CB 1.993 39.993 38.000 -0.001 0.000 1.251 12 I HN 0.387 nan 8.210 nan 0.000 0.426 13 V N 6.900 126.812 119.914 -0.004 0.000 2.407 13 V HA 0.387 4.506 4.120 -0.002 0.000 0.291 13 V C -0.352 175.727 176.094 -0.026 0.000 1.018 13 V CA -0.599 61.694 62.300 -0.012 0.000 0.842 13 V CB 1.535 33.352 31.823 -0.009 0.000 0.996 13 V HN 0.697 nan 8.190 nan 0.000 0.426 14 E N 2.975 123.152 120.200 -0.039 0.000 2.113 14 E HA 0.463 4.812 4.350 -0.002 0.000 0.273 14 E C -0.902 175.635 176.600 -0.105 0.000 0.924 14 E CA -0.413 55.950 56.400 -0.060 0.000 0.764 14 E CB 1.334 31.002 29.700 -0.053 0.000 1.104 14 E HN 0.669 nan 8.360 nan 0.000 0.406 15 T N 3.575 118.041 114.554 -0.147 0.000 2.758 15 T HA 0.278 4.627 4.350 -0.002 0.000 0.285 15 T C -0.515 173.938 174.700 -0.412 0.000 0.981 15 T CA -0.457 61.470 62.100 -0.288 0.000 0.965 15 T CB 1.365 70.043 68.868 -0.317 0.000 0.927 15 T HN 0.287 nan 8.240 nan 0.000 0.448 16 T N 3.803 118.109 114.554 -0.413 0.000 2.772 16 T HA 0.299 4.648 4.350 -0.002 0.000 0.288 16 T C 0.210 174.657 174.700 -0.422 0.000 0.994 16 T CA -0.502 61.384 62.100 -0.357 0.000 0.951 16 T CB 0.610 69.345 68.868 -0.221 0.000 0.933 16 T HN 0.502 nan 8.240 nan 0.000 0.447 17 Y N 2.038 122.277 120.300 -0.102 0.000 2.347 17 Y HA 0.134 4.683 4.550 -0.002 0.000 0.294 17 Y C 1.356 177.285 175.900 0.048 0.000 1.117 17 Y CA 0.397 58.486 58.100 -0.019 0.000 1.184 17 Y CB 0.143 38.627 38.460 0.041 0.000 1.047 17 Y HN 0.866 nan 8.280 nan 0.000 0.546 18 H N -3.628 115.498 119.070 0.093 0.000 2.917 18 H HA 0.381 4.935 4.556 -0.002 0.000 0.299 18 H C -1.204 174.164 175.328 0.067 0.000 1.418 18 H CA -1.312 54.771 56.048 0.058 0.000 1.138 18 H CB 0.951 30.845 29.762 0.220 0.000 1.830 18 H HN -0.087 nan 8.280 nan 0.000 0.514 19 E N 0.242 120.700 120.200 0.430 0.000 4.129 19 E HA 0.226 4.574 4.350 -0.002 0.000 0.222 19 E C -0.834 176.062 176.600 0.493 0.000 1.179 19 E CA -0.248 56.362 56.400 0.351 0.000 1.334 19 E CB -0.548 29.249 29.700 0.162 0.000 1.202 19 E HN 0.792 nan 8.360 nan 0.000 0.428 20 N N -1.023 118.060 118.700 0.638 0.000 2.878 20 N HA -0.195 4.544 4.740 -0.002 0.000 0.247 20 N C 0.075 175.586 175.510 0.001 0.000 1.021 20 N CA 0.741 53.931 53.050 0.233 0.000 0.873 20 N CB -0.763 37.818 38.487 0.157 0.000 1.128 20 N HN 0.410 nan 8.380 nan 0.000 0.571 21 G N -0.105 108.627 108.800 -0.113 0.000 2.820 21 G HA2 0.675 4.633 3.960 -0.002 0.000 0.291 21 G HA3 0.675 4.633 3.960 -0.002 0.000 0.291 21 G C -2.758 171.971 174.900 -0.285 0.000 1.323 21 G CA -1.178 43.577 45.100 -0.575 0.000 1.055 21 G HN -0.128 nan 8.290 nan 0.000 0.520 22 P HA 0.314 nan 4.420 nan 0.000 0.262 22 P C -0.040 177.369 177.300 0.181 0.000 1.199 22 P CA 0.037 63.128 63.100 -0.015 0.000 0.763 22 P CB 0.687 32.375 31.700 -0.019 0.000 0.790 23 A N 6.610 129.531 122.820 0.169 0.000 2.477 23 A HA 0.381 4.699 4.320 -0.002 0.000 0.246 23 A C -1.565 176.118 177.584 0.165 0.000 1.078 23 A CA -0.875 51.304 52.037 0.237 0.000 0.770 23 A CB -0.904 18.212 19.000 0.194 0.000 1.011 23 A HN 0.426 nan 8.150 nan 0.000 0.494 24 P HA 0.245 nan 4.420 nan 0.000 0.274 24 P C 0.915 178.260 177.300 0.074 0.000 1.256 24 P CA 0.302 63.452 63.100 0.085 0.000 0.795 24 P CB 0.810 32.531 31.700 0.035 0.000 1.038 25 A N 1.019 123.871 122.820 0.054 0.000 1.917 25 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 25 A C 1.149 178.765 177.584 0.053 0.000 1.182 25 A CA 1.953 54.019 52.037 0.048 0.000 0.633 25 A CB -0.918 18.103 19.000 0.034 0.000 0.819 25 A HN 0.715 nan 8.150 nan 0.000 0.448 26 Q N -1.166 118.659 119.800 0.041 0.000 2.372 26 Q HA 0.626 4.964 4.340 -0.002 0.000 0.273 26 Q C -3.309 172.698 176.000 0.012 0.000 1.078 26 Q CA -1.995 53.831 55.803 0.037 0.000 0.806 26 Q CB 1.303 30.052 28.738 0.019 0.000 1.332 26 Q HN 0.422 nan 8.270 nan 0.000 0.435 27 P HA 0.362 nan 4.420 nan 0.000 0.274 27 P C -0.748 176.471 177.300 -0.136 0.000 1.246 27 P CA -0.624 62.411 63.100 -0.109 0.000 0.795 27 P CB 0.696 32.221 31.700 -0.292 0.000 1.006 28 L N 1.376 122.491 121.223 -0.179 0.000 2.312 28 L HA 0.344 4.682 4.340 -0.002 0.000 0.281 28 L C -0.043 176.730 176.870 -0.162 0.000 1.070 28 L CA 0.143 54.892 54.840 -0.152 0.000 0.805 28 L CB 0.278 42.244 42.059 -0.155 0.000 1.174 28 L HN 0.241 nan 8.230 nan 0.000 0.434 29 K N 6.485 126.819 120.400 -0.111 0.000 2.323 29 K HA 0.580 4.898 4.320 -0.002 0.000 0.259 29 K C -1.430 175.135 176.600 -0.058 0.000 0.947 29 K CA -0.571 55.661 56.287 -0.091 0.000 0.819 29 K CB 1.786 34.245 32.500 -0.067 0.000 1.109 29 K HN 0.555 nan 8.250 nan 0.000 0.429 30 L N 2.154 123.346 121.223 -0.051 0.000 2.341 30 L HA 0.692 5.031 4.340 -0.002 0.000 0.278 30 L C -0.548 176.315 176.870 -0.012 0.000 1.005 30 L CA -0.881 53.946 54.840 -0.023 0.000 0.818 30 L CB 1.938 43.984 42.059 -0.021 0.000 1.259 30 L HN 0.705 nan 8.230 nan 0.000 0.418 31 A N 2.514 125.339 122.820 0.008 0.000 2.414 31 A HA 0.941 5.260 4.320 -0.002 0.000 0.306 31 A C -0.984 176.619 177.584 0.031 0.000 1.054 31 A CA -0.491 51.555 52.037 0.014 0.000 0.724 31 A CB 1.883 20.893 19.000 0.016 0.000 1.267 31 A HN 0.740 nan 8.150 nan 0.000 0.418 32 A N 0.769 123.606 122.820 0.029 0.000 2.371 32 A HA 0.788 5.107 4.320 -0.002 0.000 0.311 32 A C -0.284 177.326 177.584 0.044 0.000 1.068 32 A CA -0.292 51.771 52.037 0.042 0.000 0.744 32 A CB 1.387 20.407 19.000 0.033 0.000 1.239 32 A HN 1.511 nan 8.150 nan 0.000 0.435 33 S N 0.947 116.685 115.700 0.063 0.000 2.552 33 S HA 0.612 5.081 4.470 -0.002 0.000 0.314 33 S C -0.718 173.926 174.600 0.072 0.000 1.099 33 S CA -0.387 57.851 58.200 0.063 0.000 1.070 33 S CB 0.073 63.317 63.200 0.073 0.000 0.998 33 S HN 0.881 nan 8.310 nan 0.000 0.474 34 C N 3.614 122.939 119.300 0.042 0.000 2.707 34 C HA 0.988 5.446 4.460 -0.002 0.000 0.313 34 C C 0.138 175.131 174.990 0.006 0.000 1.209 34 C CA -0.637 58.391 59.018 0.017 0.000 1.635 34 C CB 0.830 28.565 27.740 -0.008 0.000 2.206 34 C HN 1.002 nan 8.230 nan 0.000 0.485 35 A N 1.574 124.383 122.820 -0.017 0.000 2.398 35 A HA 0.777 5.095 4.320 -0.002 0.000 0.301 35 A C -1.219 176.335 177.584 -0.050 0.000 1.041 35 A CA -0.291 51.738 52.037 -0.013 0.000 0.711 35 A CB 0.972 19.984 19.000 0.021 0.000 1.240 35 A HN 0.726 nan 8.150 nan 0.000 0.420 36 V N 4.141 124.028 119.914 -0.045 0.000 2.370 36 V HA 0.566 4.685 4.120 -0.002 0.000 0.283 36 V C 0.093 176.164 176.094 -0.038 0.000 1.023 36 V CA -0.182 62.075 62.300 -0.071 0.000 0.857 36 V CB 0.718 32.505 31.823 -0.061 0.000 0.985 36 V HN 0.839 nan 8.190 nan 0.000 0.443 37 I N 1.808 122.353 120.570 -0.042 0.000 3.002 37 I HA 0.695 4.864 4.170 -0.002 0.000 0.310 37 I C -0.092 176.012 176.117 -0.021 0.000 1.087 37 I CA -1.248 60.055 61.300 0.006 0.000 1.017 37 I CB 1.913 39.974 38.000 0.103 0.000 1.226 37 I HN 0.547 nan 8.210 nan 0.000 0.443 38 R N 2.817 123.304 120.500 -0.021 0.000 2.537 38 R HA 0.117 4.455 4.340 -0.002 0.000 0.280 38 R C -0.391 175.850 176.300 -0.099 0.000 1.058 38 R CA -0.249 55.811 56.100 -0.068 0.000 1.057 38 R CB 0.432 30.683 30.300 -0.081 0.000 0.973 38 R HN 0.774 nan 8.270 nan 0.000 0.438 39 N N 5.119 123.730 118.700 -0.149 0.000 2.415 39 N HA 0.130 4.869 4.740 -0.002 0.000 0.246 39 N C -2.033 173.216 175.510 -0.435 0.000 1.078 39 N CA -2.181 50.720 53.050 -0.248 0.000 0.942 39 N CB 1.530 39.908 38.487 -0.181 0.000 1.140 39 N HN 0.423 nan 8.380 nan 0.000 0.501 40 P HA -0.020 nan 4.420 nan 0.000 0.226 40 P C -0.119 176.576 177.300 -1.008 0.000 1.153 40 P CA 1.143 63.670 63.100 -0.955 0.000 0.777 40 P CB 0.058 30.899 31.700 -1.431 0.000 0.794 41 Y N -1.385 118.640 120.300 -0.458 0.000 2.481 41 Y HA 0.483 5.032 4.550 -0.003 0.000 0.247 41 Y C 1.180 176.953 175.900 -0.211 0.000 1.151 41 Y CA -1.194 56.681 58.100 -0.374 0.000 1.238 41 Y CB -0.867 37.268 38.460 -0.542 0.000 1.179 41 Y HN -0.195 nan 8.280 nan 0.000 0.524 42 A N 0.692 123.438 122.820 -0.123 0.000 2.546 42 A HA 0.417 4.735 4.320 -0.002 0.000 0.243 42 A C 1.626 179.228 177.584 0.030 0.000 1.063 42 A CA 1.065 53.105 52.037 0.003 0.000 0.757 42 A CB -0.737 18.239 19.000 -0.040 0.000 0.991 42 A HN 1.006 nan 8.150 nan 0.000 0.503 43 G N 1.736 110.583 108.800 0.078 0.000 2.175 43 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.244 43 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.244 43 G C 0.175 175.121 174.900 0.078 0.000 0.982 43 G CA 0.557 45.693 45.100 0.059 0.000 0.641 43 G HN 1.747 nan 8.290 nan 0.000 0.527 44 R N -1.857 118.713 120.500 0.115 0.000 2.764 44 R HA 0.670 5.009 4.340 -0.002 0.000 0.270 44 R C -1.021 175.390 176.300 0.185 0.000 1.014 44 R CA -1.186 54.993 56.100 0.132 0.000 0.904 44 R CB 1.001 31.361 30.300 0.101 0.000 1.236 44 R HN 0.403 nan 8.270 nan 0.000 0.466 45 Y N 1.444 121.782 120.300 0.064 0.000 2.425 45 Y HA 0.295 4.845 4.550 -0.001 0.000 0.347 45 Y C -0.796 175.128 175.900 0.039 0.000 0.976 45 Y CA -0.505 57.624 58.100 0.049 0.000 1.190 45 Y CB 1.212 39.682 38.460 0.017 0.000 1.136 45 Y HN 0.756 nan 8.280 nan 0.000 0.517 46 E N 9.106 129.003 120.200 -0.505 0.000 2.092 46 E HA 0.359 4.708 4.350 -0.002 0.000 0.271 46 E C -2.200 173.980 176.600 -0.700 0.000 0.919 46 E CA -2.875 53.255 56.400 -0.451 0.000 0.760 46 E CB 1.272 30.702 29.700 -0.450 0.000 1.106 46 E HN 0.440 nan 8.360 nan 0.000 0.408 47 P HA 0.004 nan 4.420 nan 0.000 0.225 47 P C -0.339 176.837 177.300 -0.207 0.000 1.156 47 P CA 0.570 63.490 63.100 -0.301 0.000 0.787 47 P CB 0.385 32.080 31.700 -0.008 0.000 0.802 48 D N 0.033 120.308 120.400 -0.208 0.000 2.472 48 D HA 0.327 4.966 4.640 -0.002 0.000 0.234 48 D C -0.213 175.957 176.300 -0.216 0.000 1.088 48 D CA -0.396 53.514 54.000 -0.149 0.000 0.882 48 D CB -0.047 40.704 40.800 -0.081 0.000 1.037 48 D HN -0.089 nan 8.370 nan 0.000 0.520 55 E N 0.424 120.610 120.200 -0.024 0.000 2.150 55 E HA -0.039 4.309 4.350 -0.002 0.000 0.193 55 E C 1.545 178.111 176.600 -0.056 0.000 0.985 55 E CA 1.168 57.566 56.400 -0.004 0.000 0.814 55 E CB -0.161 29.585 29.700 0.075 0.000 0.752 55 E HN 0.635 nan 8.360 nan 0.000 0.466 56 L N 0.385 121.511 121.223 -0.163 0.000 2.353 56 L HA -0.124 4.215 4.340 -0.002 0.000 0.220 56 L C 2.511 179.306 176.870 -0.124 0.000 1.133 56 L CA 0.461 55.183 54.840 -0.198 0.000 0.798 56 L CB -0.202 41.604 42.059 -0.422 0.000 0.922 56 L HN 0.057 nan 8.230 nan 0.000 0.445 57 R N 0.530 120.944 120.500 -0.145 0.000 2.105 57 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 57 R C 2.514 178.768 176.300 -0.075 0.000 1.135 57 R CA 1.842 57.857 56.100 -0.141 0.000 0.967 57 R CB -0.397 29.844 30.300 -0.100 0.000 0.861 57 R HN 0.487 nan 8.270 nan 0.000 0.442 58 S N -0.341 115.339 115.700 -0.034 0.000 2.402 58 S HA -0.120 4.348 4.470 -0.002 0.000 0.229 58 S C 1.847 176.461 174.600 0.023 0.000 1.021 58 S CA 0.965 59.163 58.200 -0.003 0.000 0.974 58 S CB -0.408 62.797 63.200 0.008 0.000 0.800 58 S HN 0.319 nan 8.310 nan 0.000 0.484 59 L N 2.621 123.872 121.223 0.048 0.000 2.109 59 L HA 0.260 4.598 4.340 -0.002 0.000 0.207 59 L C 2.406 179.394 176.870 0.196 0.000 1.086 59 L CA 1.752 56.664 54.840 0.121 0.000 0.760 59 L CB -1.331 40.806 42.059 0.130 0.000 0.910 59 L HN 0.351 nan 8.230 nan 0.000 0.437 60 G N -1.627 107.238 108.800 0.109 0.000 2.446 60 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 60 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 60 G C 1.436 176.322 174.900 -0.022 0.000 1.168 60 G CA 1.245 46.300 45.100 -0.076 0.000 0.771 60 G HN 0.418 nan 8.290 nan 0.000 0.551 61 T N 1.016 115.557 114.554 -0.021 0.000 2.788 61 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 61 T C 2.234 176.949 174.700 0.025 0.000 1.044 61 T CA 1.160 63.258 62.100 -0.003 0.000 1.139 61 T CB -0.182 68.684 68.868 -0.003 0.000 0.867 61 T HN 0.133 nan 8.240 nan 0.000 0.454 62 L N 0.905 122.155 121.223 0.044 0.000 2.027 62 L HA 0.066 4.405 4.340 -0.002 0.000 0.206 62 L C 2.132 179.040 176.870 0.063 0.000 1.074 62 L CA 1.607 56.478 54.840 0.051 0.000 0.745 62 L CB -0.608 41.485 42.059 0.057 0.000 0.898 62 L HN 0.238 nan 8.230 nan 0.000 0.433 63 L N -0.832 120.447 121.223 0.094 0.000 2.056 63 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 63 L C 2.670 179.589 176.870 0.082 0.000 1.078 63 L CA 1.061 55.965 54.840 0.107 0.000 0.749 63 L CB -1.058 41.111 42.059 0.184 0.000 0.901 63 L HN 0.356 nan 8.230 nan 0.000 0.433 64 A N -0.177 122.681 122.820 0.064 0.000 1.902 64 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 64 A C 2.367 179.975 177.584 0.041 0.000 1.181 64 A CA 2.256 54.319 52.037 0.045 0.000 0.623 64 A CB -0.867 18.142 19.000 0.016 0.000 0.818 64 A HN 0.365 nan 8.150 nan 0.000 0.443 65 T N -0.566 114.009 114.554 0.035 0.000 2.788 65 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 65 T C 1.844 176.563 174.700 0.032 0.000 1.044 65 T CA 1.499 63.617 62.100 0.030 0.000 1.139 65 T CB -0.182 68.701 68.868 0.025 0.000 0.867 65 T HN 0.722 nan 8.240 nan 0.000 0.454 66 E N 0.666 120.888 120.200 0.038 0.000 2.077 66 E HA -0.096 4.252 4.350 -0.002 0.000 0.193 66 E C 2.094 178.715 176.600 0.035 0.000 0.989 66 E CA 0.834 57.255 56.400 0.036 0.000 0.800 66 E CB -0.195 29.529 29.700 0.040 0.000 0.746 66 E HN 0.434 nan 8.360 nan 0.000 0.452 67 L N 0.199 121.447 121.223 0.043 0.000 2.046 67 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 67 L C 2.530 179.421 176.870 0.035 0.000 1.077 67 L CA 0.655 55.520 54.840 0.042 0.000 0.747 67 L CB -0.285 41.806 42.059 0.054 0.000 0.896 67 L HN 0.097 nan 8.230 nan 0.000 0.432 68 V N -0.292 119.642 119.914 0.035 0.000 2.358 68 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 68 V C 1.991 178.099 176.094 0.024 0.000 1.047 68 V CA 1.803 64.121 62.300 0.029 0.000 1.035 68 V CB -0.477 31.363 31.823 0.028 0.000 0.658 68 V HN 0.428 nan 8.190 nan 0.000 0.452 69 D N -0.397 120.017 120.400 0.023 0.000 2.219 69 D HA -0.107 4.532 4.640 -0.002 0.000 0.205 69 D C 2.223 178.534 176.300 0.019 0.000 0.970 69 D CA 1.531 55.543 54.000 0.020 0.000 0.851 69 D CB -0.163 40.649 40.800 0.020 0.000 0.943 69 D HN 0.409 nan 8.370 nan 0.000 0.488 70 T N 0.247 114.813 114.554 0.021 0.000 2.809 70 T HA 0.073 4.422 4.350 -0.002 0.000 0.260 70 T C 2.116 176.825 174.700 0.015 0.000 1.039 70 T CA 0.471 62.582 62.100 0.018 0.000 1.141 70 T CB 0.079 68.959 68.868 0.019 0.000 0.869 70 T HN 0.091 nan 8.240 nan 0.000 0.437 71 L N -0.026 121.207 121.223 0.017 0.000 2.354 71 L HA 0.368 4.706 4.340 -0.002 0.000 0.212 71 L C 1.130 178.009 176.870 0.015 0.000 1.091 71 L CA 0.072 54.920 54.840 0.014 0.000 0.828 71 L CB -0.216 41.851 42.059 0.014 0.000 0.973 71 L HN 0.469 nan 8.230 nan 0.000 0.461 72 G N -0.398 108.413 108.800 0.017 0.000 3.225 72 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.686 72 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.686 72 G C 0.376 175.287 174.900 0.019 0.000 1.105 72 G CA -0.118 44.993 45.100 0.017 0.000 0.831 72 G HN 0.062 nan 8.290 nan 0.000 0.578 73 K N 0.531 120.942 120.400 0.019 0.000 2.113 73 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 73 K C 1.869 178.482 176.600 0.022 0.000 1.047 73 K CA 2.427 58.726 56.287 0.020 0.000 0.928 73 K CB -0.434 32.077 32.500 0.018 0.000 0.716 73 K HN 0.669 nan 8.250 nan 0.000 0.446 74 D N 0.309 120.723 120.400 0.024 0.000 2.363 74 D HA -0.031 4.607 4.640 -0.002 0.000 0.226 74 D C 0.530 176.852 176.300 0.037 0.000 1.020 74 D CA 0.361 54.379 54.000 0.030 0.000 0.892 74 D CB 0.257 41.072 40.800 0.025 0.000 0.900 74 D HN 0.422 nan 8.370 nan 0.000 0.531 75 N N 0.239 118.958 118.700 0.031 0.000 2.236 75 N HA 0.039 4.778 4.740 -0.002 0.000 0.196 75 N C 0.137 175.668 175.510 0.034 0.000 1.114 75 N CA -0.097 52.973 53.050 0.033 0.000 0.859 75 N CB 1.266 39.766 38.487 0.023 0.000 0.982 75 N HN 0.111 nan 8.380 nan 0.000 0.493 76 I N 1.282 121.866 120.570 0.024 0.000 2.371 76 I HA 0.125 4.294 4.170 -0.002 0.000 0.290 76 I C 1.038 177.148 176.117 -0.012 0.000 1.028 76 I CA 0.272 61.571 61.300 -0.002 0.000 1.345 76 I CB 0.891 38.874 38.000 -0.028 0.000 1.407 76 I HN 0.028 nan 8.210 nan 0.000 0.501 77 E N 4.179 124.389 120.200 0.017 0.000 2.536 77 E HA 0.154 4.502 4.350 -0.002 0.000 0.220 77 E C -0.215 176.422 176.600 0.061 0.000 0.876 77 E CA 0.191 56.651 56.400 0.100 0.000 1.190 77 E CB 1.385 31.294 29.700 0.350 0.000 1.191 77 E HN 0.558 nan 8.360 nan 0.000 0.557 78 V N -0.864 119.050 119.914 0.001 0.000 3.007 78 V HA 0.688 4.806 4.120 -0.002 0.000 0.311 78 V C -1.290 174.805 176.094 0.002 0.000 1.120 78 V CA -1.060 61.242 62.300 0.002 0.000 0.980 78 V CB 1.438 33.336 31.823 0.124 0.000 1.033 78 V HN 0.139 nan 8.190 nan 0.000 0.429 79 Y N -0.063 120.230 120.300 -0.011 0.000 2.670 79 Y HA 0.933 5.482 4.550 -0.002 0.000 0.334 79 Y C -0.433 175.422 175.900 -0.074 0.000 1.185 79 Y CA -1.579 56.499 58.100 -0.037 0.000 1.053 79 Y CB 1.015 39.446 38.460 -0.049 0.000 1.298 79 Y HN 1.119 nan 8.280 nan 0.000 0.459 80 S N 0.091 115.857 115.700 0.110 0.000 2.661 80 S HA 0.781 5.249 4.470 -0.002 0.000 0.268 80 S C -2.142 172.446 174.600 -0.020 0.000 1.162 80 S CA -0.769 57.421 58.200 -0.018 0.000 0.817 80 S CB 1.472 64.685 63.200 0.021 0.000 1.141 80 S HN 1.059 nan 8.310 nan 0.000 0.477 81 K N 0.444 120.849 120.400 0.009 0.000 2.532 81 K HA 0.887 5.205 4.320 -0.002 0.000 0.265 81 K C -1.299 175.411 176.600 0.184 0.000 0.948 81 K CA -1.002 55.356 56.287 0.118 0.000 0.842 81 K CB 1.715 34.196 32.500 -0.031 0.000 1.392 81 K HN 0.877 nan 8.250 nan 0.000 0.436 82 A N 0.607 123.614 122.820 0.312 0.000 2.612 82 A HA 0.855 5.173 4.320 -0.002 0.000 0.293 82 A C -1.871 175.771 177.584 0.097 0.000 1.075 82 A CA -0.462 51.678 52.037 0.172 0.000 0.680 82 A CB 1.868 20.926 19.000 0.095 0.000 1.279 82 A HN 1.089 nan 8.150 nan 0.000 0.411 83 A N 0.639 123.471 122.820 0.021 0.000 2.455 83 A HA 0.778 5.097 4.320 -0.002 0.000 0.300 83 A C -1.245 176.267 177.584 -0.119 0.000 1.040 83 A CA -0.309 51.654 52.037 -0.123 0.000 0.697 83 A CB 0.891 19.869 19.000 -0.037 0.000 1.265 83 A HN 0.918 nan 8.150 nan 0.000 0.407 84 I N 2.537 122.981 120.570 -0.210 0.000 2.439 84 I HA 0.369 4.537 4.170 -0.002 0.000 0.285 84 I C -0.684 175.307 176.117 -0.210 0.000 1.021 84 I CA -0.906 60.311 61.300 -0.138 0.000 1.091 84 I CB 1.866 39.839 38.000 -0.045 0.000 1.242 84 I HN 0.321 nan 8.210 nan 0.000 0.439 85 V N 4.895 124.717 119.914 -0.155 0.000 2.509 85 V HA 0.459 4.577 4.120 -0.002 0.000 0.284 85 V C 1.035 177.075 176.094 -0.091 0.000 1.047 85 V CA -0.501 61.727 62.300 -0.120 0.000 0.952 85 V CB 1.463 33.265 31.823 -0.036 0.000 0.988 85 V HN 0.881 nan 8.190 nan 0.000 0.469 86 G N 1.893 110.649 108.800 -0.074 0.000 2.594 86 G HA2 0.294 4.253 3.960 -0.002 0.000 0.243 86 G HA3 0.294 4.253 3.960 -0.002 0.000 0.243 86 G C 1.164 176.044 174.900 -0.034 0.000 1.229 86 G CA 0.151 45.218 45.100 -0.055 0.000 0.843 86 G HN 1.113 nan 8.290 nan 0.000 0.578 87 V N -1.656 118.236 119.914 -0.037 0.000 2.867 87 V HA -0.049 4.070 4.120 -0.002 0.000 0.260 87 V C 1.344 177.432 176.094 -0.009 0.000 1.099 87 V CA 2.010 64.291 62.300 -0.031 0.000 1.122 87 V CB -0.323 31.480 31.823 -0.034 0.000 0.708 87 V HN 0.444 nan 8.190 nan 0.000 0.490 88 D N 1.063 121.465 120.400 0.004 0.000 2.339 88 D HA 0.250 4.889 4.640 -0.002 0.000 0.217 88 D C 1.189 177.530 176.300 0.069 0.000 1.050 88 D CA 0.967 54.981 54.000 0.023 0.000 0.856 88 D CB 0.590 41.397 40.800 0.011 0.000 0.922 88 D HN 0.636 nan 8.370 nan 0.000 0.518 89 G N 0.164 109.019 108.800 0.092 0.000 2.606 89 G HA2 0.524 4.482 3.960 -0.002 0.000 0.262 89 G HA3 0.524 4.482 3.960 -0.002 0.000 0.262 89 G C -0.081 174.848 174.900 0.049 0.000 1.394 89 G CA -0.492 44.742 45.100 0.222 0.000 1.044 89 G HN 0.170 nan 8.290 nan 0.000 0.553 93 H N -0.952 118.206 119.070 0.147 0.000 2.457 93 H HA 0.078 4.632 4.556 -0.002 0.000 0.294 93 H C 1.766 177.286 175.328 0.321 0.000 1.064 93 H CA 0.971 57.175 56.048 0.261 0.000 1.330 93 H CB 0.389 30.279 29.762 0.212 0.000 1.395 93 H HN 0.232 nan 8.280 nan 0.000 0.541 94 G N 0.081 109.062 108.800 0.301 0.000 2.492 94 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.214 94 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.214 94 G C 1.815 176.893 174.900 0.297 0.000 1.147 94 G CA 0.402 45.668 45.100 0.276 0.000 0.809 94 G HN 0.416 nan 8.290 nan 0.000 0.533 95 A N 1.071 124.033 122.820 0.238 0.000 2.070 95 A HA 0.044 4.362 4.320 -0.002 0.000 0.220 95 A C 2.593 180.323 177.584 0.244 0.000 1.159 95 A CA 1.923 54.124 52.037 0.274 0.000 0.656 95 A CB -0.662 18.480 19.000 0.237 0.000 0.800 95 A HN 0.865 nan 8.150 nan 0.000 0.453 96 V N -4.019 116.012 119.914 0.195 0.000 2.688 96 V HA -0.224 3.894 4.120 -0.002 0.000 0.256 96 V C 1.984 178.076 176.094 -0.004 0.000 1.084 96 V CA 1.533 63.871 62.300 0.063 0.000 1.103 96 V CB -1.201 30.632 31.823 0.016 0.000 0.688 96 V HN 0.775 nan 8.190 nan 0.000 0.480 97 W N 0.043 121.226 121.300 -0.195 0.000 2.678 97 W HA -0.027 4.632 4.660 -0.003 0.000 0.256 97 W C 2.390 178.741 176.519 -0.280 0.000 1.280 97 W CA 0.868 58.017 57.345 -0.326 0.000 1.345 97 W CB -0.105 29.244 29.460 -0.185 0.000 1.118 97 W HN 0.447 nan 8.180 nan 0.000 0.629 98 H N 0.093 119.121 119.070 -0.069 0.000 2.290 98 H HA -0.225 4.329 4.556 -0.003 0.000 0.298 98 H C 1.968 177.084 175.328 -0.353 0.000 1.087 98 H CA 2.233 58.182 56.048 -0.165 0.000 1.291 98 H CB -0.570 29.143 29.762 -0.083 0.000 1.369 98 H HN 0.340 nan 8.280 nan 0.000 0.492 99 E N 0.472 120.453 120.200 -0.365 0.000 2.051 99 E HA -0.046 4.302 4.350 -0.002 0.000 0.189 99 E C 2.435 178.596 176.600 -0.732 0.000 0.979 99 E CA 0.647 56.546 56.400 -0.835 0.000 0.803 99 E CB 0.084 29.185 29.700 -0.999 0.000 0.761 99 E HN 0.332 nan 8.360 nan 0.000 0.451 100 A N 0.791 123.248 122.820 -0.606 0.000 1.902 100 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 100 A C 2.347 179.394 177.584 -0.895 0.000 1.181 100 A CA 1.800 53.471 52.037 -0.610 0.000 0.623 100 A CB -1.046 17.666 19.000 -0.480 0.000 0.818 100 A HN 0.439 nan 8.150 nan 0.000 0.443 101 G N -0.920 106.992 108.800 -1.480 0.000 2.395 101 G HA2 0.151 4.110 3.960 -0.002 0.000 0.214 101 G HA3 0.151 4.110 3.960 -0.002 0.000 0.214 101 G C 1.509 175.951 174.900 -0.763 0.000 1.177 101 G CA 1.141 45.207 45.100 -1.725 0.000 0.794 101 G HN 0.667 nan 8.290 nan 0.000 0.532 102 G N 0.049 108.522 108.800 -0.544 0.000 2.414 102 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.215 102 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.215 102 G C 1.563 176.451 174.900 -0.020 0.000 1.188 102 G CA 0.879 45.833 45.100 -0.244 0.000 0.783 102 G HN 0.373 nan 8.290 nan 0.000 0.537 103 W N 1.515 122.646 121.300 -0.282 0.000 2.388 103 W HA 0.428 5.087 4.660 -0.002 0.000 0.294 103 W C 2.107 178.515 176.519 -0.185 0.000 1.212 103 W CA -0.372 56.856 57.345 -0.194 0.000 1.271 103 W CB -1.107 28.258 29.460 -0.159 0.000 1.126 103 W HN 0.264 nan 8.180 nan 0.000 0.535 107 S N 0.918 116.610 115.700 -0.012 0.000 2.355 107 S HA -0.083 4.386 4.470 -0.002 0.000 0.222 107 S C 1.827 176.427 174.600 -0.001 0.000 1.031 107 S CA 1.558 59.749 58.200 -0.015 0.000 0.993 107 S CB -0.020 63.172 63.200 -0.013 0.000 0.859 107 S HN 0.054 nan 8.310 nan 0.000 0.453 108 V N 1.913 121.831 119.914 0.006 0.000 2.392 108 V HA -0.110 4.009 4.120 -0.002 0.000 0.249 108 V C 1.737 177.844 176.094 0.021 0.000 1.059 108 V CA 1.431 63.739 62.300 0.013 0.000 1.051 108 V CB -0.589 31.244 31.823 0.015 0.000 0.658 108 V HN 0.444 nan 8.190 nan 0.000 0.455 109 L N 0.118 121.361 121.223 0.032 0.000 2.611 109 L HA 0.320 4.658 4.340 -0.002 0.000 0.229 109 L C 1.502 178.387 176.870 0.025 0.000 1.137 109 L CA 0.682 55.542 54.840 0.033 0.000 0.901 109 L CB -0.392 41.698 42.059 0.053 0.000 1.098 109 L HN 0.527 nan 8.230 nan 0.000 0.456 110 G N 0.344 109.154 108.800 0.016 0.000 2.182 110 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.248 110 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.248 110 G C 0.166 175.071 174.900 0.009 0.000 1.042 110 G CA -0.034 45.072 45.100 0.009 0.000 0.775 110 G HN 0.434 nan 8.290 nan 0.000 0.501 111 E N -2.033 118.170 120.200 0.005 0.000 2.257 111 E HA -0.143 4.205 4.350 -0.002 0.000 0.217 111 E C -1.509 175.105 176.600 0.022 0.000 1.248 111 E CA 1.183 57.580 56.400 -0.006 0.000 0.691 111 E CB -1.768 27.909 29.700 -0.038 0.000 1.185 111 E HN 0.688 nan 8.360 nan 0.000 0.377 112 P HA 0.040 nan 4.420 nan 0.000 0.269 112 P C 0.933 178.264 177.300 0.052 0.000 1.215 112 P CA -0.136 62.980 63.100 0.027 0.000 0.780 112 P CB 0.835 32.427 31.700 -0.179 0.000 0.898 113 K N 0.282 120.720 120.400 0.064 0.000 2.314 113 K HA 0.137 4.455 4.320 -0.002 0.000 0.198 113 K C 1.205 177.853 176.600 0.081 0.000 1.045 113 K CA 0.318 56.644 56.287 0.064 0.000 0.988 113 K CB -0.243 32.306 32.500 0.081 0.000 0.783 113 K HN 0.557 nan 8.250 nan 0.000 0.484 117 P HA 0.799 nan 4.420 nan 0.000 0.276 117 P C -0.726 176.560 177.300 -0.023 0.000 1.261 117 P CA -0.210 62.829 63.100 -0.101 0.000 0.800 117 P CB 1.778 33.331 31.700 -0.244 0.000 1.066 118 A N -0.282 122.574 122.820 0.060 0.000 2.610 118 A HA 0.673 4.991 4.320 -0.002 0.000 0.291 118 A C -1.632 176.018 177.584 0.110 0.000 1.086 118 A CA -0.584 51.505 52.037 0.088 0.000 0.677 118 A CB 1.649 20.727 19.000 0.130 0.000 1.278 118 A HN 0.439 nan 8.150 nan 0.000 0.414 119 V N 0.776 120.747 119.914 0.095 0.000 3.048 119 V HA 0.829 4.947 4.120 -0.002 0.000 0.303 119 V C -1.523 174.621 176.094 0.083 0.000 1.214 119 V CA -0.296 62.062 62.300 0.097 0.000 0.984 119 V CB 2.230 34.103 31.823 0.082 0.000 1.054 119 V HN 1.379 nan 8.190 nan 0.000 0.430 120 K N 4.519 124.969 120.400 0.084 0.000 2.533 120 K HA 1.001 5.319 4.320 -0.002 0.000 0.272 120 K C -1.231 175.393 176.600 0.040 0.000 0.985 120 K CA -0.559 55.762 56.287 0.057 0.000 0.876 120 K CB 2.462 34.996 32.500 0.057 0.000 1.452 120 K HN 1.383 nan 8.250 nan 0.000 0.439 121 A N 0.765 123.583 122.820 -0.004 0.000 2.612 121 A HA 0.564 4.883 4.320 -0.002 0.000 0.293 121 A C -1.613 175.899 177.584 -0.119 0.000 1.075 121 A CA -0.801 51.191 52.037 -0.075 0.000 0.680 121 A CB 1.893 20.809 19.000 -0.140 0.000 1.279 121 A HN 0.341 nan 8.150 nan 0.000 0.411 122 V N 0.892 120.716 119.914 -0.150 0.000 2.394 122 V HA 0.790 4.908 4.120 -0.002 0.000 0.282 122 V C 0.485 176.437 176.094 -0.236 0.000 1.031 122 V CA 0.572 62.786 62.300 -0.144 0.000 0.881 122 V CB 0.744 32.510 31.823 -0.095 0.000 0.982 122 V HN 1.750 nan 8.190 nan 0.000 0.451 123 A N 3.394 126.077 122.820 -0.228 0.000 2.581 123 A HA 0.879 5.197 4.320 -0.002 0.000 0.290 123 A C -0.127 177.378 177.584 -0.133 0.000 1.119 123 A CA -0.229 51.629 52.037 -0.298 0.000 0.670 123 A CB 1.595 20.185 19.000 -0.682 0.000 1.280 123 A HN 0.832 nan 8.150 nan 0.000 0.425 124 T N -0.527 113.979 114.554 -0.080 0.000 2.882 124 T HA 0.619 4.968 4.350 -0.002 0.000 0.287 124 T C 0.654 175.369 174.700 0.026 0.000 1.014 124 T CA 0.190 62.281 62.100 -0.014 0.000 1.049 124 T CB 0.827 69.700 68.868 0.008 0.000 1.001 124 T HN 2.110 nan 8.240 nan 0.000 0.525 125 A N 0.538 123.365 122.820 0.012 0.000 2.567 125 A HA 0.489 4.807 4.320 -0.002 0.000 0.240 125 A C 1.665 179.272 177.584 0.037 0.000 1.053 125 A CA 0.267 52.312 52.037 0.014 0.000 0.755 125 A CB -1.416 17.583 19.000 -0.002 0.000 0.978 125 A HN 2.343 nan 8.150 nan 0.000 0.507 126 G N 0.481 109.304 108.800 0.039 0.000 2.195 126 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.246 126 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.246 126 G C 0.197 175.130 174.900 0.054 0.000 0.984 126 G CA 0.375 45.495 45.100 0.032 0.000 0.633 126 G HN 1.536 nan 8.290 nan 0.000 0.525 127 Y N 3.702 123.984 120.300 -0.030 0.000 2.717 127 Y HA 0.456 5.005 4.550 -0.002 0.000 0.330 127 Y C 1.047 176.931 175.900 -0.027 0.000 1.217 127 Y CA 0.075 58.159 58.100 -0.027 0.000 1.506 127 Y CB 0.456 38.898 38.460 -0.030 0.000 1.268 127 Y HN 0.271 nan 8.280 nan 0.000 0.561 132 P HA 0.546 nan 4.420 nan 0.000 0.285 132 P C -0.723 176.614 177.300 0.063 0.000 1.259 132 P CA -0.218 62.922 63.100 0.066 0.000 0.794 132 P CB 2.039 33.779 31.700 0.065 0.000 0.940 133 V N 1.179 121.155 119.914 0.104 0.000 2.960 133 V HA 0.776 4.894 4.120 -0.002 0.000 0.315 133 V C -0.341 175.891 176.094 0.230 0.000 1.087 133 V CA -0.684 61.678 62.300 0.102 0.000 0.982 133 V CB 1.785 33.675 31.823 0.111 0.000 1.039 133 V HN 0.890 nan 8.190 nan 0.000 0.437 134 H N 1.117 120.335 119.070 0.246 0.000 2.966 134 H HA 0.494 5.049 4.556 -0.003 0.000 0.330 134 H C -1.643 173.771 175.328 0.143 0.000 1.292 134 H CA -0.858 55.318 56.048 0.214 0.000 1.127 134 H CB 1.606 31.545 29.762 0.295 0.000 1.863 134 H HN 0.741 nan 8.280 nan 0.000 0.543 135 Y N 2.568 122.953 120.300 0.142 0.000 2.620 135 Y HA 0.035 4.584 4.550 -0.003 0.000 0.330 135 Y C 1.769 177.611 175.900 -0.097 0.000 1.186 135 Y CA 0.059 58.117 58.100 -0.070 0.000 1.467 135 Y CB 0.468 38.748 38.460 -0.300 0.000 1.262 135 Y HN 0.629 nan 8.280 nan 0.000 0.550 136 I N 2.108 122.230 120.570 -0.747 0.000 2.676 136 I HA -0.167 4.001 4.170 -0.002 0.000 0.259 136 I C 0.854 176.427 176.117 -0.906 0.000 1.194 136 I CA 1.311 61.996 61.300 -1.024 0.000 1.473 136 I CB -0.216 36.947 38.000 -1.396 0.000 1.096 136 I HN 0.601 nan 8.210 nan 0.000 0.443 137 H N 1.763 120.277 119.070 -0.928 0.000 2.648 137 H HA 0.580 5.135 4.556 -0.002 0.000 0.265 137 H C 0.241 175.436 175.328 -0.222 0.000 0.961 137 H CA 0.594 56.325 56.048 -0.528 0.000 1.185 137 H CB 0.814 30.261 29.762 -0.525 0.000 1.449 137 H HN 0.488 nan 8.280 nan 0.000 0.523 138 A N 0.803 123.589 122.820 -0.058 0.000 2.495 138 A HA 0.250 4.568 4.320 -0.002 0.000 0.297 138 A C 1.009 178.638 177.584 0.075 0.000 1.036 138 A CA -0.026 52.072 52.037 0.102 0.000 0.982 138 A CB 0.252 19.362 19.000 0.183 0.000 1.476 138 A HN 0.153 nan 8.150 nan 0.000 0.393 139 S N 1.150 116.816 115.700 -0.057 0.000 2.419 139 S HA -0.185 4.284 4.470 -0.002 0.000 0.233 139 S C 1.233 175.686 174.600 -0.244 0.000 1.016 139 S CA 1.851 59.822 58.200 -0.381 0.000 0.974 139 S CB -0.617 62.222 63.200 -0.602 0.000 0.786 139 S HN 0.744 nan 8.310 nan 0.000 0.492 140 Y N 1.658 121.920 120.300 -0.064 0.000 2.578 140 Y HA 0.294 4.843 4.550 -0.002 0.000 0.297 140 Y C 0.812 176.636 175.900 -0.127 0.000 1.176 140 Y CA -0.334 57.776 58.100 0.018 0.000 1.315 140 Y CB -0.160 38.321 38.460 0.034 0.000 1.031 140 Y HN 0.070 nan 8.280 nan 0.000 0.524 141 V N 2.282 122.112 119.914 -0.140 0.000 2.416 141 V HA -0.120 3.999 4.120 -0.002 0.000 0.267 141 V C 1.595 177.401 176.094 -0.479 0.000 1.007 141 V CA 0.479 62.607 62.300 -0.287 0.000 1.102 141 V CB 0.423 31.965 31.823 -0.469 0.000 1.035 141 V HN 0.373 nan 8.190 nan 0.000 0.473 142 R N 3.527 123.886 120.500 -0.235 0.000 2.115 142 R HA -0.123 4.216 4.340 -0.002 0.000 0.230 142 R C 2.260 178.513 176.300 -0.078 0.000 1.111 142 R CA 1.653 57.684 56.100 -0.116 0.000 0.976 142 R CB 0.011 30.398 30.300 0.145 0.000 0.870 142 R HN 0.845 nan 8.270 nan 0.000 0.445 143 S N -0.902 114.776 115.700 -0.037 0.000 2.447 143 S HA -0.117 4.351 4.470 -0.002 0.000 0.233 143 S C 1.172 175.790 174.600 0.030 0.000 1.006 143 S CA 1.001 59.228 58.200 0.046 0.000 0.957 143 S CB -0.255 62.998 63.200 0.088 0.000 0.773 143 S HN 0.479 nan 8.310 nan 0.000 0.507 144 H N -0.026 118.898 119.070 -0.244 0.000 2.563 144 H HA 0.420 4.974 4.556 -0.003 0.000 0.264 144 H C -0.331 174.964 175.328 -0.056 0.000 0.957 144 H CA -1.010 54.942 56.048 -0.160 0.000 1.173 144 H CB -0.242 29.424 29.762 -0.160 0.000 1.420 144 H HN 0.338 nan 8.280 nan 0.000 0.551 145 F N 1.559 121.610 119.950 0.169 0.000 2.608 145 F HA 0.151 4.677 4.527 -0.002 0.000 0.380 145 F C 1.019 176.863 175.800 0.073 0.000 1.083 145 F CA 0.499 58.578 58.000 0.130 0.000 1.266 145 F CB -0.015 39.044 39.000 0.099 0.000 1.076 145 F HN 0.160 nan 8.300 nan 0.000 0.574 146 N N -0.065 118.789 118.700 0.257 0.000 3.308 146 N HA 0.516 5.254 4.740 -0.002 0.000 0.276 146 N C -1.723 173.847 175.510 0.101 0.000 1.533 146 N CA -0.610 52.517 53.050 0.129 0.000 0.878 146 N CB 1.947 40.473 38.487 0.064 0.000 1.566 146 N HN 0.366 nan 8.380 nan 0.000 0.546 147 S N 0.087 115.820 115.700 0.056 0.000 2.570 147 S HA 0.673 5.142 4.470 -0.002 0.000 0.270 147 S C -1.283 173.328 174.600 0.019 0.000 1.149 147 S CA -0.573 57.652 58.200 0.041 0.000 0.837 147 S CB 1.730 64.950 63.200 0.033 0.000 1.124 147 S HN 0.513 nan 8.310 nan 0.000 0.465 148 I N 1.135 121.715 120.570 0.016 0.000 2.722 148 I HA 0.433 4.602 4.170 -0.002 0.000 0.295 148 I C -0.950 175.165 176.117 -0.002 0.000 1.161 148 I CA -0.470 60.831 61.300 0.002 0.000 1.032 148 I CB 1.868 39.870 38.000 0.004 0.000 1.244 148 I HN 0.701 nan 8.210 nan 0.000 0.421 149 E N 7.117 127.307 120.200 -0.017 0.000 2.283 149 E HA 0.479 4.827 4.350 -0.002 0.000 0.278 149 E C -1.105 175.478 176.600 -0.027 0.000 1.027 149 E CA -0.573 55.809 56.400 -0.030 0.000 0.843 149 E CB 1.341 31.012 29.700 -0.048 0.000 1.062 149 E HN 0.536 nan 8.360 nan 0.000 0.401 150 I N 0.089 120.641 120.570 -0.031 0.000 2.957 150 I HA 0.943 5.111 4.170 -0.002 0.000 0.310 150 I C -0.113 175.978 176.117 -0.043 0.000 1.063 150 I CA -0.671 60.614 61.300 -0.024 0.000 1.033 150 I CB 2.416 40.414 38.000 -0.003 0.000 1.230 150 I HN 0.605 nan 8.210 nan 0.000 0.447 151 G N 3.066 111.846 108.800 -0.033 0.000 2.352 151 G HA2 0.371 4.330 3.960 -0.002 0.000 0.305 151 G HA3 0.371 4.330 3.960 -0.002 0.000 0.305 151 G C -1.818 173.066 174.900 -0.027 0.000 1.537 151 G CA -0.901 44.179 45.100 -0.034 0.000 0.959 151 G HN 0.726 nan 8.290 nan 0.000 0.668 152 I N 1.582 122.139 120.570 -0.022 0.000 2.498 152 I HA 0.285 4.453 4.170 -0.002 0.000 0.290 152 I C 1.397 177.505 176.117 -0.015 0.000 1.032 152 I CA -0.853 60.435 61.300 -0.020 0.000 1.073 152 I CB 2.186 40.171 38.000 -0.025 0.000 1.251 152 I HN 0.677 nan 8.210 nan 0.000 0.426 153 Q N 4.222 124.014 119.800 -0.014 0.000 2.152 153 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 153 Q C 0.639 176.635 176.000 -0.007 0.000 0.985 153 Q CA 2.068 57.864 55.803 -0.010 0.000 0.863 153 Q CB 0.146 28.877 28.738 -0.011 0.000 0.904 153 Q HN 0.818 nan 8.270 nan 0.000 0.422 154 D N -1.254 119.139 120.400 -0.011 0.000 2.559 154 D HA 0.375 5.014 4.640 -0.002 0.000 0.234 154 D C -0.605 175.685 176.300 -0.018 0.000 1.226 154 D CA -0.024 53.969 54.000 -0.012 0.000 0.830 154 D CB 0.239 41.031 40.800 -0.013 0.000 1.028 154 D HN 0.184 nan 8.370 nan 0.000 0.492 155 A N 0.926 123.735 122.820 -0.018 0.000 2.594 155 A HA 0.647 4.966 4.320 -0.002 0.000 0.295 155 A C -3.097 174.471 177.584 -0.026 0.000 1.071 155 A CA -1.342 50.676 52.037 -0.031 0.000 0.685 155 A CB 1.985 20.959 19.000 -0.044 0.000 1.285 155 A HN -0.020 nan 8.150 nan 0.000 0.405 156 P HA 0.360 nan 4.420 nan 0.000 0.285 156 P C -0.532 176.739 177.300 -0.048 0.000 1.259 156 P CA -0.201 62.858 63.100 -0.068 0.000 0.794 156 P CB 0.881 32.518 31.700 -0.106 0.000 0.940 157 R N 3.478 123.950 120.500 -0.046 0.000 2.726 157 R HA 0.131 4.470 4.340 -0.002 0.000 0.272 157 R C -1.352 174.924 176.300 -0.040 0.000 1.097 157 R CA -1.317 54.762 56.100 -0.036 0.000 1.198 157 R CB -0.750 29.530 30.300 -0.033 0.000 1.114 157 R HN 0.325 nan 8.270 nan 0.000 0.550 158 P HA -0.151 nan 4.420 nan 0.000 0.217 158 P C 0.146 177.428 177.300 -0.030 0.000 1.148 158 P CA 1.559 64.642 63.100 -0.028 0.000 0.828 158 P CB 0.222 31.910 31.700 -0.022 0.000 0.783 159 R N -0.638 119.838 120.500 -0.041 0.000 2.586 159 R HA 0.231 4.569 4.340 -0.002 0.000 0.306 159 R C 0.278 176.534 176.300 -0.074 0.000 1.079 159 R CA 0.069 56.137 56.100 -0.054 0.000 1.083 159 R CB 0.223 30.488 30.300 -0.059 0.000 1.306 159 R HN 0.381 nan 8.270 nan 0.000 0.567 160 E N 0.618 120.775 120.200 -0.072 0.000 2.378 160 E HA 0.544 4.893 4.350 -0.002 0.000 0.265 160 E C -0.667 175.857 176.600 -0.127 0.000 0.932 160 E CA -0.944 55.401 56.400 -0.092 0.000 0.795 160 E CB 2.455 32.104 29.700 -0.085 0.000 1.296 160 E HN -0.032 nan 8.360 nan 0.000 0.438 161 I N 1.476 121.931 120.570 -0.191 0.000 2.619 161 I HA 0.325 4.493 4.170 -0.002 0.000 0.292 161 I C -1.098 174.727 176.117 -0.487 0.000 1.100 161 I CA -0.770 60.296 61.300 -0.390 0.000 1.043 161 I CB 2.078 39.735 38.000 -0.572 0.000 1.239 161 I HN 0.254 nan 8.210 nan 0.000 0.420 162 L N 5.629 126.537 121.223 -0.526 0.000 2.287 162 L HA 0.599 4.938 4.340 -0.002 0.000 0.287 162 L C -1.568 174.911 176.870 -0.653 0.000 1.022 162 L CA -0.284 54.298 54.840 -0.430 0.000 0.814 162 L CB 0.769 42.693 42.059 -0.225 0.000 1.217 162 L HN 0.379 nan 8.230 nan 0.000 0.420 163 F N 3.942 123.622 119.950 -0.451 0.000 2.480 163 F HA 0.803 5.328 4.527 -0.002 0.000 0.329 163 F C 0.330 175.813 175.800 -0.528 0.000 1.091 163 F CA -0.507 56.969 58.000 -0.874 0.000 0.972 163 F CB 2.071 40.111 39.000 -1.599 0.000 1.150 163 F HN 0.510 nan 8.300 nan 0.000 0.467 164 A N 3.606 126.358 122.820 -0.114 0.000 2.572 164 A HA 0.900 5.219 4.320 -0.002 0.000 0.295 164 A C -1.777 176.041 177.584 0.391 0.000 1.072 164 A CA -0.639 51.480 52.037 0.137 0.000 0.691 164 A CB 1.517 20.556 19.000 0.064 0.000 1.291 164 A HN 0.721 nan 8.150 nan 0.000 0.404 165 L N 1.152 122.545 121.223 0.283 0.000 2.354 165 L HA 0.818 5.156 4.340 -0.002 0.000 0.264 165 L C -0.641 176.307 176.870 0.129 0.000 1.008 165 L CA -0.957 54.011 54.840 0.214 0.000 0.819 165 L CB 2.106 44.271 42.059 0.177 0.000 1.339 165 L HN 0.542 nan 8.230 nan 0.000 0.420 169 T N -2.725 111.825 114.554 -0.006 0.000 3.069 169 T HA 0.579 4.927 4.350 -0.002 0.000 0.252 169 T C 1.084 175.786 174.700 0.004 0.000 1.053 169 T CA 1.242 63.344 62.100 0.004 0.000 0.964 169 T CB 0.342 69.203 68.868 -0.012 0.000 1.005 169 T HN 2.069 nan 8.240 nan 0.000 0.532 170 G N 0.371 109.140 108.800 -0.051 0.000 2.348 170 G HA2 0.564 4.522 3.960 -0.002 0.000 0.296 170 G HA3 0.564 4.522 3.960 -0.002 0.000 0.296 170 G C -1.221 173.367 174.900 -0.519 0.000 1.258 170 G CA -0.429 44.568 45.100 -0.171 0.000 0.868 170 G HN 0.477 nan 8.290 nan 0.000 0.488 171 A N -0.392 122.012 122.820 -0.693 0.000 2.272 171 A HA 0.744 5.062 4.320 -0.002 0.000 0.275 171 A C 0.782 178.177 177.584 -0.315 0.000 1.096 171 A CA -0.301 51.303 52.037 -0.722 0.000 0.822 171 A CB 0.231 18.946 19.000 -0.476 0.000 1.088 171 A HN 0.709 nan 8.150 nan 0.000 0.495 172 R N -0.295 120.082 120.500 -0.205 0.000 2.640 172 R HA 0.076 4.414 4.340 -0.002 0.000 0.270 172 R C 1.489 177.705 176.300 -0.139 0.000 1.024 172 R CA 0.478 56.505 56.100 -0.121 0.000 1.085 172 R CB 0.258 30.534 30.300 -0.040 0.000 0.963 172 R HN 0.697 nan 8.270 nan 0.000 0.426 173 V N 0.077 119.870 119.914 -0.202 0.000 2.568 173 V HA -0.181 3.938 4.120 -0.002 0.000 0.253 173 V C 0.820 176.712 176.094 -0.338 0.000 1.072 173 V CA 1.396 63.509 62.300 -0.312 0.000 1.084 173 V CB -0.456 31.107 31.823 -0.433 0.000 0.676 173 V HN 0.713 nan 8.190 nan 0.000 0.469 174 H N 0.433 119.511 119.070 0.014 0.000 2.562 174 H HA 0.690 5.245 4.556 -0.003 0.000 0.249 174 H C 0.788 176.127 175.328 0.018 0.000 1.195 174 H CA -0.360 55.701 56.048 0.022 0.000 0.938 174 H CB 0.043 29.826 29.762 0.035 0.000 1.891 174 H HN 0.571 nan 8.280 nan 0.000 0.595 175 A N 2.306 125.172 122.820 0.077 0.000 2.566 175 A HA 0.177 4.495 4.320 -0.002 0.000 0.245 175 A C 1.134 178.757 177.584 0.066 0.000 1.056 175 A CA 0.161 52.233 52.037 0.058 0.000 0.757 175 A CB -0.132 18.877 19.000 0.016 0.000 0.979 175 A HN 0.761 nan 8.150 nan 0.000 0.508 176 R N 2.322 122.862 120.500 0.067 0.000 2.481 176 R HA 0.257 4.595 4.340 -0.002 0.000 0.396 176 R C -1.175 175.155 176.300 0.050 0.000 0.950 176 R CA -0.246 55.886 56.100 0.054 0.000 1.095 176 R CB -0.671 29.661 30.300 0.053 0.000 1.472 176 R HN 0.493 nan 8.270 nan 0.000 0.628 177 L N 0.846 122.104 121.223 0.058 0.000 3.014 177 L HA 0.393 4.732 4.340 -0.002 0.000 0.263 177 L C 0.982 177.887 176.870 0.058 0.000 1.207 177 L CA 0.248 55.125 54.840 0.061 0.000 1.017 177 L CB 0.828 42.935 42.059 0.081 0.000 1.360 177 L HN 0.654 nan 8.230 nan 0.000 0.560 178 G N 0.791 109.618 108.800 0.045 0.000 2.550 178 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.277 178 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.277 178 G C 0.490 175.415 174.900 0.042 0.000 1.190 178 G CA -0.095 45.026 45.100 0.035 0.000 0.971 178 G HN 0.943 nan 8.290 nan 0.000 0.559 179 G N -1.918 106.907 108.800 0.042 0.000 2.741 179 G HA2 0.251 4.209 3.960 -0.002 0.000 0.222 179 G HA3 0.251 4.209 3.960 -0.002 0.000 0.222 179 G C 0.041 174.953 174.900 0.021 0.000 1.364 179 G CA 0.271 45.403 45.100 0.055 0.000 0.866 179 G HN 2.267 nan 8.290 nan 0.000 0.555 180 L N 1.262 122.499 121.223 0.023 0.000 2.499 180 L HA 0.545 4.884 4.340 -0.002 0.000 0.273 180 L C 1.532 178.364 176.870 -0.064 0.000 1.195 180 L CA 1.146 55.975 54.840 -0.017 0.000 0.882 180 L CB 0.354 42.414 42.059 0.002 0.000 1.133 180 L HN 1.386 nan 8.230 nan 0.000 0.483 181 T N 0.970 115.474 114.554 -0.082 0.000 2.945 181 T HA 0.376 4.724 4.350 -0.002 0.000 0.286 181 T C 1.040 175.626 174.700 -0.190 0.000 1.025 181 T CA -0.752 61.270 62.100 -0.129 0.000 1.039 181 T CB 1.169 69.987 68.868 -0.082 0.000 1.068 181 T HN 0.658 nan 8.240 nan 0.000 0.497 182 K N 0.462 120.677 120.400 -0.308 0.000 2.089 182 K HA -0.199 4.119 4.320 -0.002 0.000 0.210 182 K C 1.959 178.489 176.600 -0.117 0.000 1.048 182 K CA 2.035 58.119 56.287 -0.338 0.000 0.926 182 K CB -0.165 32.104 32.500 -0.384 0.000 0.714 182 K HN 0.646 nan 8.250 nan 0.000 0.448 183 E N 0.086 120.234 120.200 -0.088 0.000 2.208 183 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 183 E C 1.556 178.136 176.600 -0.033 0.000 0.988 183 E CA 1.025 57.401 56.400 -0.040 0.000 0.828 183 E CB 0.001 29.682 29.700 -0.032 0.000 0.763 183 E HN 0.333 nan 8.360 nan 0.000 0.478 184 A N 0.472 123.262 122.820 -0.050 0.000 2.251 184 A HA 0.106 4.425 4.320 -0.002 0.000 0.209 184 A C 0.695 178.240 177.584 -0.064 0.000 1.187 184 A CA -0.189 51.820 52.037 -0.047 0.000 0.823 184 A CB 0.102 19.074 19.000 -0.047 0.000 0.846 184 A HN 0.034 nan 8.150 nan 0.000 0.486 185 V N 1.785 121.655 119.914 -0.074 0.000 2.557 185 V HA 0.151 4.269 4.120 -0.002 0.000 0.301 185 V C 1.346 177.307 176.094 -0.221 0.000 1.026 185 V CA 1.306 63.523 62.300 -0.137 0.000 1.137 185 V CB 0.857 32.628 31.823 -0.088 0.000 0.917 185 V HN 0.682 nan 8.190 nan 0.000 0.484 186 S N 2.078 117.594 115.700 -0.306 0.000 2.560 186 S HA 0.060 4.528 4.470 -0.002 0.000 0.281 186 S C 0.998 175.472 174.600 -0.211 0.000 1.075 186 S CA 0.425 58.491 58.200 -0.224 0.000 1.295 186 S CB 0.320 63.479 63.200 -0.069 0.000 1.156 186 S HN 0.308 nan 8.310 nan 0.000 0.627 187 V N 1.778 121.542 119.914 -0.250 0.000 2.446 187 V HA 0.073 4.192 4.120 -0.002 0.000 0.244 187 V C 0.997 177.080 176.094 -0.019 0.000 1.039 187 V CA 1.458 63.701 62.300 -0.094 0.000 1.045 187 V CB -1.180 30.602 31.823 -0.069 0.000 0.681 187 V HN 0.733 nan 8.190 nan 0.000 0.459 188 H N 0.604 119.682 119.070 0.012 0.000 2.862 188 H HA -0.148 4.407 4.556 -0.002 0.000 0.290 188 H C 0.740 176.077 175.328 0.015 0.000 1.211 188 H CA 1.001 57.057 56.048 0.012 0.000 1.140 188 H CB -1.530 28.229 29.762 -0.005 0.000 1.341 188 H HN 0.795 nan 8.280 nan 0.000 0.392 189 D N -0.601 119.843 120.400 0.073 0.000 2.349 189 D HA 0.221 4.860 4.640 -0.002 0.000 0.214 189 D C 1.812 178.150 176.300 0.064 0.000 1.063 189 D CA 0.782 54.818 54.000 0.061 0.000 0.847 189 D CB 0.276 41.102 40.800 0.042 0.000 0.933 189 D HN 0.563 nan 8.370 nan 0.000 0.513 190 G N 0.305 109.146 108.800 0.069 0.000 2.176 190 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.232 190 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.232 190 G C 0.948 175.894 174.900 0.077 0.000 0.986 190 G CA 0.416 45.559 45.100 0.071 0.000 0.643 190 G HN 0.434 nan 8.290 nan 0.000 0.522 191 Q N -0.927 118.932 119.800 0.099 0.000 2.581 191 Q HA 0.334 4.673 4.340 -0.002 0.000 0.222 191 Q C 1.481 177.597 176.000 0.194 0.000 0.904 191 Q CA 0.349 56.274 55.803 0.204 0.000 0.923 191 Q CB 0.796 29.685 28.738 0.252 0.000 1.117 191 Q HN 0.500 nan 8.270 nan 0.000 0.618 192 R N 0.000 120.527 120.500 0.045 0.000 2.786 192 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 192 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 192 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535