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 1iv2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 0.000 176.278 176.300 -0.036 0.000 0.893 2 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 2 R CB 0.000 30.201 30.300 -0.166 0.000 0.687 3 I N 0.468 121.016 120.570 -0.037 0.000 2.828 3 I HA 0.817 4.987 4.170 0.000 0.000 0.302 3 I C -0.878 175.251 176.117 0.020 0.000 1.101 3 I CA -0.502 60.801 61.300 0.005 0.000 1.031 3 I CB 2.451 40.456 38.000 0.008 0.000 1.231 3 I HN 0.738 nan 8.210 nan 0.000 0.427 4 G N 4.224 113.062 108.800 0.064 0.000 2.667 4 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 4 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 4 G C -2.556 172.439 174.900 0.159 0.000 1.377 4 G CA -0.351 44.803 45.100 0.091 0.000 0.964 4 G HN 0.510 nan 8.290 nan 0.000 0.493 5 Y N 0.669 120.977 120.300 0.013 0.000 2.391 5 Y HA 0.723 5.273 4.550 0.000 0.000 0.341 5 Y C 0.094 176.006 175.900 0.021 0.000 0.965 5 Y CA -0.628 57.481 58.100 0.015 0.000 1.067 5 Y CB 2.250 40.714 38.460 0.007 0.000 1.199 5 Y HN 0.851 nan 8.280 nan 0.000 0.450 6 G N 4.412 112.865 108.800 -0.577 0.000 2.659 6 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 6 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 6 G C -1.801 172.797 174.900 -0.503 0.000 1.369 6 G CA -0.926 43.928 45.100 -0.409 0.000 0.937 6 G HN 0.593 nan 8.290 nan 0.000 0.485 7 E N -0.417 119.608 120.200 -0.291 0.000 2.392 7 E HA 0.599 4.949 4.350 0.000 0.000 0.269 7 E C -1.737 174.823 176.600 -0.066 0.000 0.924 7 E CA -0.784 55.505 56.400 -0.184 0.000 0.784 7 E CB 3.057 32.671 29.700 -0.143 0.000 1.292 7 E HN 0.398 nan 8.360 nan 0.000 0.447 8 D N -0.121 120.263 120.400 -0.026 0.000 2.663 8 D HA 0.373 5.013 4.640 0.000 0.000 0.233 8 D C -1.851 174.436 176.300 -0.020 0.000 1.240 8 D CA -0.220 53.781 54.000 0.002 0.000 0.774 8 D CB 1.844 42.715 40.800 0.119 0.000 1.443 8 D HN 0.409 nan 8.370 nan 0.000 0.441 9 S N 1.326 116.957 115.700 -0.114 0.000 2.556 9 S HA 0.710 5.180 4.470 0.000 0.000 0.271 9 S C -1.559 172.868 174.600 -0.288 0.000 1.135 9 S CA -0.790 57.369 58.200 -0.069 0.000 0.858 9 S CB 1.903 65.095 63.200 -0.014 0.000 1.114 9 S HN 0.459 nan 8.310 nan 0.000 0.468 10 H N 0.520 119.693 119.070 0.172 0.000 2.806 10 H HA 0.464 5.020 4.556 0.000 0.000 0.367 10 H C -0.433 174.928 175.328 0.055 0.000 1.136 10 H CA -0.637 55.489 56.048 0.130 0.000 1.178 10 H CB 2.039 31.846 29.762 0.075 0.000 1.718 10 H HN 0.771 nan 8.280 nan 0.000 0.540 11 R N 2.192 122.712 120.500 0.033 0.000 2.590 11 R HA 0.218 4.558 4.340 0.000 0.000 0.274 11 R C -0.656 175.559 176.300 -0.142 0.000 1.061 11 R CA -0.242 55.648 56.100 -0.349 0.000 1.081 11 R CB 0.324 30.498 30.300 -0.210 0.000 0.984 11 R HN 0.417 nan 8.270 nan 0.000 0.448 12 L N 3.717 124.821 121.223 -0.199 0.000 2.295 12 L HA 0.392 4.732 4.340 0.000 0.000 0.285 12 L C -0.481 176.340 176.870 -0.082 0.000 1.035 12 L CA -0.489 54.293 54.840 -0.096 0.000 0.806 12 L CB 1.853 43.868 42.059 -0.074 0.000 1.214 12 L HN 0.654 nan 8.230 nan 0.000 0.426 13 E N 1.444 121.611 120.200 -0.055 0.000 2.248 13 E HA 0.326 4.676 4.350 0.000 0.000 0.267 13 E C -1.117 175.459 176.600 -0.041 0.000 0.877 13 E CA -0.769 55.606 56.400 -0.042 0.000 0.759 13 E CB 2.010 31.693 29.700 -0.029 0.000 1.182 13 E HN 0.350 nan 8.360 nan 0.000 0.418 14 E N 0.608 120.787 120.200 -0.035 0.000 2.442 14 E HA 0.259 4.609 4.350 0.000 0.000 0.262 14 E C 0.795 177.374 176.600 -0.035 0.000 1.004 14 E CA 1.564 57.943 56.400 -0.034 0.000 0.928 14 E CB 0.358 30.042 29.700 -0.026 0.000 0.937 14 E HN 0.726 nan 8.360 nan 0.000 0.446 15 G N 2.993 111.768 108.800 -0.041 0.000 2.179 15 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 15 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 15 G C -0.103 174.768 174.900 -0.047 0.000 1.010 15 G CA 0.368 45.443 45.100 -0.042 0.000 0.736 15 G HN 0.425 nan 8.290 nan 0.000 0.513 16 R N 0.486 120.951 120.500 -0.058 0.000 2.604 16 R HA 0.531 4.871 4.340 0.000 0.000 0.287 16 R C -2.366 173.866 176.300 -0.112 0.000 0.970 16 R CA -2.011 54.052 56.100 -0.062 0.000 0.946 16 R CB 1.461 31.734 30.300 -0.044 0.000 1.127 16 R HN 0.086 nan 8.270 nan 0.000 0.473 17 P HA -0.004 nan 4.420 nan 0.000 0.269 17 P C -1.003 176.029 177.300 -0.446 0.000 1.209 17 P CA -0.315 62.592 63.100 -0.322 0.000 0.776 17 P CB 0.617 32.101 31.700 -0.361 0.000 0.876 18 L N 4.370 125.268 121.223 -0.543 0.000 2.287 18 L HA 0.421 4.761 4.340 0.000 0.000 0.287 18 L C -1.311 175.181 176.870 -0.630 0.000 1.022 18 L CA -0.639 53.942 54.840 -0.432 0.000 0.814 18 L CB 0.194 42.093 42.059 -0.267 0.000 1.217 18 L HN 0.171 nan 8.230 nan 0.000 0.420 19 Y N 5.872 126.106 120.300 -0.109 0.000 2.328 19 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 19 Y C -0.514 175.320 175.900 -0.110 0.000 0.966 19 Y CA -0.650 57.383 58.100 -0.112 0.000 1.136 19 Y CB 1.482 39.871 38.460 -0.117 0.000 1.170 19 Y HN 0.426 nan 8.280 nan 0.000 0.470 20 L N 2.401 123.644 121.223 0.033 0.000 2.436 20 L HA 0.362 4.702 4.340 0.000 0.000 0.268 20 L C -0.291 176.593 176.870 0.022 0.000 0.974 20 L CA -0.930 53.915 54.840 0.009 0.000 0.826 20 L CB 2.094 44.139 42.059 -0.023 0.000 1.291 20 L HN 0.899 nan 8.230 nan 0.000 0.406 21 C N 2.599 121.915 119.300 0.026 0.000 4.356 21 C HA -0.146 4.314 4.460 0.000 0.000 0.296 21 C C 1.524 176.524 174.990 0.016 0.000 1.424 21 C CA 0.721 59.757 59.018 0.031 0.000 2.000 21 C CB -2.454 25.320 27.740 0.056 0.000 1.262 21 C HN 1.382 nan 8.230 nan 0.000 0.789 22 G N -1.346 107.457 108.800 0.005 0.000 2.179 22 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 22 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 22 G C -0.080 174.834 174.900 0.023 0.000 0.977 22 G CA 0.490 45.582 45.100 -0.012 0.000 0.641 22 G HN 0.766 nan 8.290 nan 0.000 0.533 23 L N 0.208 121.462 121.223 0.052 0.000 2.334 23 L HA 0.636 4.977 4.340 0.000 0.000 0.272 23 L C 0.774 177.703 176.870 0.099 0.000 1.020 23 L CA -1.105 53.768 54.840 0.055 0.000 0.812 23 L CB 1.812 43.870 42.059 -0.001 0.000 1.264 23 L HN 0.066 nan 8.230 nan 0.000 0.439 24 L N 3.695 124.958 121.223 0.067 0.000 2.315 24 L HA 0.304 4.644 4.340 0.000 0.000 0.283 24 L C -0.684 176.059 176.870 -0.213 0.000 1.089 24 L CA -0.323 54.456 54.840 -0.102 0.000 0.833 24 L CB 0.461 42.495 42.059 -0.041 0.000 1.170 24 L HN 0.401 nan 8.230 nan 0.000 0.442 25 I N 7.244 127.626 120.570 -0.313 0.000 2.330 25 I HA 0.324 4.494 4.170 0.000 0.000 0.289 25 I C -2.006 173.922 176.117 -0.315 0.000 1.001 25 I CA -2.470 58.595 61.300 -0.390 0.000 1.193 25 I CB 1.144 38.892 38.000 -0.420 0.000 1.345 25 I HN 0.369 nan 8.210 nan 0.000 0.461 26 P HA 0.084 nan 4.420 nan 0.000 0.264 26 P C -0.229 177.000 177.300 -0.118 0.000 1.193 26 P CA 0.320 63.335 63.100 -0.142 0.000 0.763 26 P CB 1.085 32.748 31.700 -0.061 0.000 0.810 27 S N 3.178 118.812 115.700 -0.110 0.000 2.543 27 S HA 0.453 4.923 4.470 0.000 0.000 0.274 27 S C -2.085 172.469 174.600 -0.077 0.000 1.149 27 S CA -1.012 57.132 58.200 -0.093 0.000 0.866 27 S CB 1.167 64.290 63.200 -0.128 0.000 1.111 27 S HN 0.250 nan 8.310 nan 0.000 0.457 28 P HA 0.100 nan 4.420 nan 0.000 0.226 28 P C 0.384 177.651 177.300 -0.055 0.000 1.153 28 P CA 0.760 63.831 63.100 -0.049 0.000 0.777 28 P CB -0.228 31.450 31.700 -0.036 0.000 0.794 29 V N -4.276 115.598 119.914 -0.066 0.000 3.040 29 V HA 0.977 5.097 4.120 0.000 0.000 0.312 29 V C -0.392 175.648 176.094 -0.089 0.000 1.115 29 V CA -0.547 61.713 62.300 -0.066 0.000 0.998 29 V CB 1.720 33.511 31.823 -0.054 0.000 1.042 29 V HN 0.167 nan 8.190 nan 0.000 0.433 30 G N 0.301 109.051 108.800 -0.083 0.000 2.649 30 G HA2 0.815 4.775 3.960 0.000 0.000 0.290 30 G HA3 0.815 4.775 3.960 0.000 0.000 0.290 30 G C -0.675 174.189 174.900 -0.061 0.000 1.426 30 G CA -0.426 44.614 45.100 -0.099 0.000 0.794 30 G HN 1.612 nan 8.290 nan 0.000 0.483 31 A N -0.427 122.362 122.820 -0.051 0.000 2.477 31 A HA 0.540 4.860 4.320 0.000 0.000 0.246 31 A C 0.045 177.623 177.584 -0.009 0.000 1.078 31 A CA -0.166 51.856 52.037 -0.026 0.000 0.770 31 A CB 0.529 19.476 19.000 -0.089 0.000 1.011 31 A HN 1.545 nan 8.150 nan 0.000 0.494 32 L N 2.800 124.036 121.223 0.021 0.000 2.259 32 L HA 0.697 5.037 4.340 0.000 0.000 0.288 32 L C -0.023 176.917 176.870 0.116 0.000 1.051 32 L CA 0.639 55.508 54.840 0.047 0.000 0.824 32 L CB 0.391 42.475 42.059 0.041 0.000 1.206 32 L HN 1.091 nan 8.230 nan 0.000 0.429 33 A N 2.844 125.734 122.820 0.118 0.000 2.515 33 A HA 0.411 4.731 4.320 0.000 0.000 0.292 33 A C -0.563 177.189 177.584 0.280 0.000 1.065 33 A CA -0.558 51.626 52.037 0.245 0.000 0.641 33 A CB 0.491 19.556 19.000 0.109 0.000 1.306 33 A HN 0.730 nan 8.150 nan 0.000 0.441 34 H N 0.380 119.503 119.070 0.088 0.000 2.525 34 H HA 0.171 4.727 4.556 0.000 0.000 0.275 34 H C 1.749 177.131 175.328 0.088 0.000 0.984 34 H CA 1.148 57.244 56.048 0.080 0.000 1.264 34 H CB -0.028 29.784 29.762 0.083 0.000 1.432 34 H HN 0.721 nan 8.280 nan 0.000 0.549 35 S N 0.554 116.392 115.700 0.230 0.000 2.607 35 S HA 0.016 4.486 4.470 0.000 0.000 0.272 35 S C 1.166 175.808 174.600 0.070 0.000 1.166 35 S CA -0.101 58.216 58.200 0.196 0.000 1.021 35 S CB 0.739 64.144 63.200 0.341 0.000 1.113 35 S HN 0.347 nan 8.310 nan 0.000 0.531 36 D N -1.446 118.965 120.400 0.018 0.000 2.349 36 D HA 0.179 4.819 4.640 0.000 0.000 0.224 36 D C 1.355 177.609 176.300 -0.076 0.000 1.029 36 D CA 0.638 54.599 54.000 -0.065 0.000 0.879 36 D CB -1.058 39.568 40.800 -0.291 0.000 0.906 36 D HN 1.153 nan 8.370 nan 0.000 0.528 37 G N 0.660 109.297 108.800 -0.272 0.000 2.168 37 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 37 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 37 G C -0.070 174.577 174.900 -0.422 0.000 0.997 37 G CA 0.204 44.873 45.100 -0.719 0.000 0.708 37 G HN 0.523 nan 8.290 nan 0.000 0.520 38 D N 0.755 120.914 120.400 -0.402 0.000 2.429 38 D HA 0.459 5.099 4.640 0.000 0.000 0.253 38 D C 1.722 177.819 176.300 -0.338 0.000 1.294 38 D CA 0.632 54.469 54.000 -0.272 0.000 1.063 38 D CB 0.183 40.867 40.800 -0.193 0.000 1.096 38 D HN 0.439 nan 8.370 nan 0.000 0.516 39 A N 3.878 126.652 122.820 -0.076 0.000 1.940 39 A HA -0.167 4.153 4.320 0.000 0.000 0.219 39 A C 2.194 179.800 177.584 0.037 0.000 1.176 39 A CA 1.871 53.941 52.037 0.054 0.000 0.631 39 A CB -0.349 18.725 19.000 0.122 0.000 0.814 39 A HN 0.597 nan 8.150 nan 0.000 0.446 40 A N -0.760 122.072 122.820 0.020 0.000 1.877 40 A HA -0.130 4.190 4.320 0.000 0.000 0.216 40 A C 2.248 179.859 177.584 0.046 0.000 1.186 40 A CA 1.967 54.029 52.037 0.042 0.000 0.620 40 A CB -0.483 18.547 19.000 0.050 0.000 0.822 40 A HN 0.454 nan 8.150 nan 0.000 0.443 41 M N -0.969 118.643 119.600 0.020 0.000 2.099 41 M HA -0.117 4.363 4.480 0.000 0.000 0.262 41 M C 2.057 178.466 176.300 0.182 0.000 1.067 41 M CA 1.675 57.017 55.300 0.070 0.000 1.124 41 M CB -1.599 31.031 32.600 0.050 0.000 1.353 41 M HN 0.622 nan 8.290 nan 0.000 0.410 42 H N -0.147 118.975 119.070 0.086 0.000 2.319 42 H HA -0.122 4.434 4.556 0.000 0.000 0.299 42 H C 2.152 177.509 175.328 0.048 0.000 1.092 42 H CA 1.104 57.209 56.048 0.096 0.000 1.302 42 H CB 0.038 29.885 29.762 0.142 0.000 1.373 42 H HN 0.450 nan 8.280 nan 0.000 0.497 43 A N 1.163 124.078 122.820 0.159 0.000 1.883 43 A HA -0.162 4.158 4.320 0.000 0.000 0.217 43 A C 2.452 180.049 177.584 0.021 0.000 1.186 43 A CA 1.322 53.384 52.037 0.041 0.000 0.624 43 A CB -0.854 18.147 19.000 0.002 0.000 0.822 43 A HN 0.271 nan 8.150 nan 0.000 0.444 44 L N -0.758 120.494 121.223 0.048 0.000 2.046 44 L HA -0.177 4.163 4.340 0.000 0.000 0.208 44 L C 2.816 179.720 176.870 0.056 0.000 1.077 44 L CA 1.788 56.654 54.840 0.043 0.000 0.747 44 L CB -0.824 41.263 42.059 0.048 0.000 0.896 44 L HN 0.374 nan 8.230 nan 0.000 0.432 45 T N -1.238 113.365 114.554 0.082 0.000 2.737 45 T HA -0.179 4.171 4.350 0.000 0.000 0.265 45 T C 1.489 176.238 174.700 0.081 0.000 1.038 45 T CA 1.422 63.577 62.100 0.092 0.000 1.144 45 T CB -0.228 68.710 68.868 0.117 0.000 0.866 45 T HN 0.272 nan 8.240 nan 0.000 0.434 46 D N 1.128 121.561 120.400 0.056 0.000 2.144 46 D HA -0.003 4.637 4.640 0.000 0.000 0.199 46 D C 2.306 178.617 176.300 0.019 0.000 0.984 46 D CA 1.127 55.141 54.000 0.023 0.000 0.834 46 D CB -0.397 40.396 40.800 -0.011 0.000 0.955 46 D HN 0.385 nan 8.370 nan 0.000 0.465 47 A N 0.504 123.330 122.820 0.010 0.000 1.877 47 A HA -0.133 4.187 4.320 0.000 0.000 0.216 47 A C 2.408 180.030 177.584 0.063 0.000 1.186 47 A CA 0.930 52.980 52.037 0.021 0.000 0.620 47 A CB -0.780 18.227 19.000 0.012 0.000 0.822 47 A HN 0.216 nan 8.150 nan 0.000 0.443 48 L N -0.591 120.676 121.223 0.073 0.000 1.989 48 L HA -0.229 4.111 4.340 0.000 0.000 0.211 48 L C 2.639 179.586 176.870 0.129 0.000 1.071 48 L CA 1.467 56.370 54.840 0.105 0.000 0.749 48 L CB -0.704 41.410 42.059 0.092 0.000 0.890 48 L HN 0.381 nan 8.230 nan 0.000 0.431 49 L N -1.074 120.206 121.223 0.096 0.000 2.042 49 L HA -0.254 4.086 4.340 0.000 0.000 0.210 49 L C 2.840 179.764 176.870 0.091 0.000 1.076 49 L CA 1.389 56.278 54.840 0.082 0.000 0.749 49 L CB -0.670 41.408 42.059 0.031 0.000 0.893 49 L HN 0.246 nan 8.230 nan 0.000 0.432 50 S N -0.366 115.374 115.700 0.067 0.000 2.383 50 S HA -0.206 4.264 4.470 0.000 0.000 0.229 50 S C 2.096 176.727 174.600 0.051 0.000 1.030 50 S CA 1.251 59.483 58.200 0.053 0.000 1.002 50 S CB -0.147 63.083 63.200 0.050 0.000 0.829 50 S HN 0.468 nan 8.310 nan 0.000 0.467 51 A N -0.918 121.946 122.820 0.073 0.000 2.070 51 A HA 0.003 4.323 4.320 0.000 0.000 0.220 51 A C 1.421 178.918 177.584 -0.145 0.000 1.159 51 A CA 1.211 53.249 52.037 0.001 0.000 0.656 51 A CB -0.524 18.518 19.000 0.071 0.000 0.800 51 A HN 0.707 nan 8.150 nan 0.000 0.453 52 Y N -1.391 118.916 120.300 0.012 0.000 2.612 52 Y HA 0.385 4.935 4.550 0.000 0.000 0.250 52 Y C 1.582 177.481 175.900 -0.001 0.000 1.175 52 Y CA 0.008 58.112 58.100 0.006 0.000 1.205 52 Y CB 0.413 38.876 38.460 0.006 0.000 1.201 52 Y HN 0.397 nan 8.280 nan 0.000 0.532 53 G N 0.707 109.556 108.800 0.080 0.000 2.160 53 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 53 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 53 G C 0.796 175.722 174.900 0.043 0.000 1.008 53 G CA 0.688 45.814 45.100 0.044 0.000 0.724 53 G HN 0.461 nan 8.290 nan 0.000 0.514 54 L N -0.423 120.832 121.223 0.054 0.000 2.492 54 L HA 0.450 4.790 4.340 0.000 0.000 0.223 54 L C 1.827 178.672 176.870 -0.042 0.000 1.132 54 L CA 0.905 55.752 54.840 0.012 0.000 0.850 54 L CB -0.289 41.776 42.059 0.009 0.000 0.966 54 L HN 1.021 nan 8.230 nan 0.000 0.454 55 G N 0.426 109.204 108.800 -0.037 0.000 2.255 55 G HA2 -0.069 3.892 3.960 0.000 0.000 0.216 55 G HA3 -0.069 3.892 3.960 0.000 0.000 0.216 55 G C -1.850 173.007 174.900 -0.071 0.000 1.307 55 G CA -0.148 44.910 45.100 -0.069 0.000 1.162 55 G HN 0.278 nan 8.290 nan 0.000 0.494 56 D N -1.672 118.661 120.400 -0.111 0.000 2.664 56 D HA 0.558 5.198 4.640 0.000 0.000 0.292 56 D C 1.561 177.768 176.300 -0.154 0.000 1.214 56 D CA -0.126 53.816 54.000 -0.096 0.000 0.932 56 D CB 0.289 41.047 40.800 -0.070 0.000 1.420 56 D HN 1.242 nan 8.370 nan 0.000 0.471 57 I N -2.631 117.875 120.570 -0.107 0.000 2.614 57 I HA 0.181 4.351 4.170 0.000 0.000 0.258 57 I C 1.708 177.701 176.117 -0.207 0.000 1.189 57 I CA 1.124 62.364 61.300 -0.100 0.000 1.462 57 I CB -0.517 37.429 38.000 -0.090 0.000 1.092 57 I HN 0.414 nan 8.210 nan 0.000 0.442 58 G N 1.817 110.514 108.800 -0.172 0.000 2.403 58 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 58 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 58 G C 1.567 176.366 174.900 -0.167 0.000 1.154 58 G CA 0.757 45.767 45.100 -0.151 0.000 0.784 58 G HN 0.395 nan 8.290 nan 0.000 0.538 59 L N 0.130 121.238 121.223 -0.191 0.000 2.044 59 L HA 0.248 4.588 4.340 0.000 0.000 0.205 59 L C 2.432 179.121 176.870 -0.301 0.000 1.075 59 L CA 1.407 56.130 54.840 -0.195 0.000 0.747 59 L CB -0.184 41.775 42.059 -0.166 0.000 0.903 59 L HN 0.156 nan 8.230 nan 0.000 0.435 60 L N -1.978 118.921 121.223 -0.541 0.000 2.416 60 L HA 0.091 4.431 4.340 0.000 0.000 0.216 60 L C 0.171 176.324 176.870 -1.194 0.000 1.098 60 L CA 0.169 54.469 54.840 -0.900 0.000 0.840 60 L CB 0.001 41.283 42.059 -1.296 0.000 0.981 60 L HN 0.147 nan 8.230 nan 0.000 0.462 61 F N 0.537 120.155 119.950 -0.553 0.000 2.623 61 F HA 0.358 4.885 4.527 0.000 0.000 0.361 61 F C -2.248 173.314 175.800 -0.396 0.000 1.469 61 F CA -2.541 54.959 58.000 -0.834 0.000 1.126 61 F CB -0.156 37.946 39.000 -1.497 0.000 1.221 61 F HN -0.133 nan 8.300 nan 0.000 0.536 62 P HA 0.137 nan 4.420 nan 0.000 0.276 62 P C 0.190 177.553 177.300 0.105 0.000 1.244 62 P CA -0.160 62.941 63.100 0.002 0.000 0.801 62 P CB 1.536 33.236 31.700 0.000 0.000 1.006 63 D N -0.481 119.971 120.400 0.087 0.000 2.349 63 D HA -0.085 4.555 4.640 0.000 0.000 0.224 63 D C 1.122 177.488 176.300 0.109 0.000 1.029 63 D CA 0.553 54.633 54.000 0.134 0.000 0.879 63 D CB -1.002 39.882 40.800 0.140 0.000 0.906 63 D HN 0.374 nan 8.370 nan 0.000 0.528 64 T N -3.248 111.356 114.554 0.084 0.000 3.118 64 T HA -0.077 4.273 4.350 0.000 0.000 0.260 64 T C 0.535 175.275 174.700 0.068 0.000 1.139 64 T CA -0.123 62.015 62.100 0.064 0.000 1.085 64 T CB -0.085 68.809 68.868 0.043 0.000 0.934 64 T HN -0.034 nan 8.240 nan 0.000 0.518 65 D N 2.498 122.963 120.400 0.109 0.000 2.396 65 D HA 0.246 4.886 4.640 0.000 0.000 0.225 65 D C -1.693 174.627 176.300 0.034 0.000 1.121 65 D CA -2.599 51.457 54.000 0.093 0.000 0.853 65 D CB 2.000 42.933 40.800 0.222 0.000 1.043 65 D HN -0.015 nan 8.370 nan 0.000 0.500 66 P HA -0.132 nan 4.420 nan 0.000 0.220 66 P C 1.201 178.418 177.300 -0.139 0.000 1.144 66 P CA 0.787 63.856 63.100 -0.052 0.000 0.800 66 P CB 0.334 31.999 31.700 -0.057 0.000 0.772 67 R N -1.907 118.393 120.500 -0.334 0.000 2.115 67 R HA -0.066 4.274 4.340 0.000 0.000 0.230 67 R C 1.826 177.814 176.300 -0.521 0.000 1.111 67 R CA 1.454 57.155 56.100 -0.665 0.000 0.976 67 R CB -0.334 29.196 30.300 -1.284 0.000 0.870 67 R HN 0.362 nan 8.270 nan 0.000 0.445 68 W N -0.358 121.045 121.300 0.171 0.000 2.901 68 W HA 0.227 4.887 4.660 -0.000 0.000 0.281 68 W C 0.588 177.267 176.519 0.266 0.000 1.167 68 W CA -1.028 56.491 57.345 0.290 0.000 1.506 68 W CB 0.369 29.975 29.460 0.244 0.000 0.985 68 W HN -0.165 nan 8.180 nan 0.000 0.590 69 R N 1.356 122.049 120.500 0.322 0.000 2.522 69 R HA 0.264 4.604 4.340 0.000 0.000 0.284 69 R C 1.288 177.705 176.300 0.195 0.000 1.032 69 R CA 1.487 57.730 56.100 0.237 0.000 1.049 69 R CB 0.222 30.609 30.300 0.145 0.000 0.956 69 R HN 0.269 nan 8.270 nan 0.000 0.422 70 G N 2.474 111.387 108.800 0.188 0.000 2.184 70 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 70 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 70 G C -0.200 174.743 174.900 0.072 0.000 0.975 70 G CA 0.346 45.512 45.100 0.109 0.000 0.642 70 G HN 0.622 nan 8.290 nan 0.000 0.536 71 E N 0.882 121.157 120.200 0.125 0.000 2.366 71 E HA 0.362 4.712 4.350 0.000 0.000 0.266 71 E C 1.171 177.633 176.600 -0.229 0.000 1.051 71 E CA -0.427 55.956 56.400 -0.028 0.000 0.884 71 E CB 0.498 30.222 29.700 0.039 0.000 1.006 71 E HN 0.595 nan 8.360 nan 0.000 0.417 72 R N 0.749 121.068 120.500 -0.303 0.000 2.738 72 R HA 0.111 4.452 4.340 0.000 0.000 0.268 72 R C 1.282 177.204 176.300 -0.631 0.000 1.062 72 R CA -0.185 55.686 56.100 -0.381 0.000 1.158 72 R CB 0.159 30.265 30.300 -0.323 0.000 1.046 72 R HN 0.376 nan 8.270 nan 0.000 0.493 73 S N 0.859 116.281 115.700 -0.462 0.000 2.447 73 S HA -0.154 4.316 4.470 0.000 0.000 0.233 73 S C 1.595 175.942 174.600 -0.422 0.000 1.006 73 S CA 1.118 59.041 58.200 -0.461 0.000 0.957 73 S CB -0.164 63.049 63.200 0.022 0.000 0.773 73 S HN 0.726 nan 8.310 nan 0.000 0.507 74 E N 1.239 121.248 120.200 -0.318 0.000 2.209 74 E HA -0.145 4.205 4.350 0.000 0.000 0.196 74 E C 1.700 178.143 176.600 -0.261 0.000 0.993 74 E CA 1.006 57.275 56.400 -0.218 0.000 0.819 74 E CB -0.065 29.543 29.700 -0.154 0.000 0.745 74 E HN 0.294 nan 8.360 nan 0.000 0.477 75 V N 0.634 120.299 119.914 -0.415 0.000 2.343 75 V HA -0.246 3.874 4.120 0.000 0.000 0.247 75 V C 1.979 177.884 176.094 -0.316 0.000 1.051 75 V CA 1.760 63.875 62.300 -0.308 0.000 1.036 75 V CB -0.617 31.033 31.823 -0.288 0.000 0.654 75 V HN 0.314 nan 8.190 nan 0.000 0.451 76 F N -0.502 119.157 119.950 -0.485 0.000 2.146 76 F HA -0.106 4.421 4.527 0.000 0.000 0.298 76 F C 2.089 177.524 175.800 -0.609 0.000 1.096 76 F CA 1.053 58.390 58.000 -1.104 0.000 1.275 76 F CB -1.382 36.892 39.000 -1.211 0.000 1.008 76 F HN 0.103 nan 8.300 nan 0.000 0.480 77 L N 0.646 121.778 121.223 -0.152 0.000 2.017 77 L HA -0.170 4.170 4.340 0.000 0.000 0.208 77 L C 2.516 179.366 176.870 -0.034 0.000 1.073 77 L CA 1.746 56.555 54.840 -0.052 0.000 0.745 77 L CB -0.482 41.562 42.059 -0.026 0.000 0.894 77 L HN -0.020 nan 8.230 nan 0.000 0.432 78 R N -0.692 119.777 120.500 -0.052 0.000 2.120 78 R HA -0.198 4.142 4.340 0.000 0.000 0.234 78 R C 2.178 178.495 176.300 0.028 0.000 1.123 78 R CA 1.350 57.446 56.100 -0.008 0.000 0.975 78 R CB -0.402 29.893 30.300 -0.008 0.000 0.866 78 R HN 0.409 nan 8.270 nan 0.000 0.446 79 E N 1.301 121.518 120.200 0.029 0.000 2.072 79 E HA -0.114 4.236 4.350 0.000 0.000 0.191 79 E C 1.861 178.546 176.600 0.142 0.000 0.985 79 E CA 1.496 57.971 56.400 0.124 0.000 0.801 79 E CB -0.152 29.660 29.700 0.186 0.000 0.750 79 E HN 0.287 nan 8.360 nan 0.000 0.452 80 A N 0.522 123.432 122.820 0.149 0.000 1.908 80 A HA -0.206 4.114 4.320 0.000 0.000 0.218 80 A C 2.269 179.889 177.584 0.059 0.000 1.181 80 A CA 2.119 54.236 52.037 0.133 0.000 0.627 80 A CB -0.624 18.459 19.000 0.139 0.000 0.818 80 A HN 0.409 nan 8.150 nan 0.000 0.445 81 M N -1.458 118.169 119.600 0.044 0.000 2.254 81 M HA -0.048 4.432 4.480 0.000 0.000 0.265 81 M C 2.281 178.583 176.300 0.004 0.000 1.066 81 M CA 1.564 56.875 55.300 0.019 0.000 1.123 81 M CB -0.338 32.274 32.600 0.021 0.000 1.388 81 M HN 0.451 nan 8.290 nan 0.000 0.425 82 R N 1.519 122.034 120.500 0.024 0.000 2.091 82 R HA -0.126 4.214 4.340 0.000 0.000 0.238 82 R C 1.973 178.268 176.300 -0.008 0.000 1.136 82 R CA 1.472 57.584 56.100 0.021 0.000 0.959 82 R CB -0.308 30.025 30.300 0.056 0.000 0.856 82 R HN 0.375 nan 8.270 nan 0.000 0.437 83 L N 0.600 121.820 121.223 -0.004 0.000 2.056 83 L HA -0.152 4.188 4.340 0.000 0.000 0.207 83 L C 2.551 179.322 176.870 -0.166 0.000 1.078 83 L CA 1.263 56.072 54.840 -0.052 0.000 0.749 83 L CB -0.430 41.613 42.059 -0.026 0.000 0.901 83 L HN 0.210 nan 8.230 nan 0.000 0.433 84 V N -3.334 116.460 119.914 -0.200 0.000 2.453 84 V HA -0.172 3.948 4.120 0.000 0.000 0.247 84 V C 2.051 177.922 176.094 -0.372 0.000 1.048 84 V CA 1.325 63.345 62.300 -0.466 0.000 1.049 84 V CB -0.702 30.941 31.823 -0.300 0.000 0.672 84 V HN 0.382 nan 8.190 nan 0.000 0.457 85 E N 1.322 121.424 120.200 -0.162 0.000 2.085 85 E HA -0.144 4.206 4.350 0.000 0.000 0.194 85 E C 2.334 178.879 176.600 -0.092 0.000 0.994 85 E CA 1.593 57.940 56.400 -0.088 0.000 0.801 85 E CB -0.457 29.221 29.700 -0.036 0.000 0.743 85 E HN 0.719 nan 8.360 nan 0.000 0.453 86 A N 0.896 123.657 122.820 -0.099 0.000 2.067 86 A HA -0.128 4.192 4.320 0.000 0.000 0.219 86 A C 1.723 179.254 177.584 -0.088 0.000 1.158 86 A CA 0.951 52.946 52.037 -0.070 0.000 0.661 86 A CB -0.192 18.777 19.000 -0.051 0.000 0.801 86 A HN 0.076 nan 8.150 nan 0.000 0.452 87 R N -1.420 118.975 120.500 -0.175 0.000 2.388 87 R HA 0.267 4.607 4.340 0.000 0.000 0.247 87 R C 1.101 177.360 176.300 -0.068 0.000 0.931 87 R CA 0.496 56.503 56.100 -0.155 0.000 1.082 87 R CB 0.065 30.180 30.300 -0.308 0.000 1.135 87 R HN 0.617 nan 8.270 nan 0.000 0.525 88 G N 0.449 109.216 108.800 -0.055 0.000 2.176 88 G HA2 -0.289 3.671 3.960 0.000 0.000 0.232 88 G HA3 -0.289 3.671 3.960 0.000 0.000 0.232 88 G C 0.312 175.245 174.900 0.054 0.000 0.986 88 G CA -0.097 45.014 45.100 0.019 0.000 0.643 88 G HN 0.496 nan 8.290 nan 0.000 0.522 89 A N -0.396 122.445 122.820 0.035 0.000 2.425 89 A HA 0.681 5.001 4.320 0.000 0.000 0.242 89 A C 0.272 177.900 177.584 0.073 0.000 1.077 89 A CA 0.605 52.725 52.037 0.138 0.000 0.781 89 A CB 0.527 19.645 19.000 0.197 0.000 1.020 89 A HN 0.305 nan 8.150 nan 0.000 0.494 90 K N 1.020 121.472 120.400 0.086 0.000 2.535 90 K HA 0.446 4.766 4.320 0.000 0.000 0.253 90 K C -1.034 175.604 176.600 0.063 0.000 0.953 90 K CA -0.562 55.760 56.287 0.057 0.000 0.863 90 K CB 1.131 33.658 32.500 0.044 0.000 1.111 90 K HN 0.565 nan 8.250 nan 0.000 0.431 91 L N 3.867 125.124 121.223 0.057 0.000 2.453 91 L HA 0.145 4.485 4.340 0.000 0.000 0.272 91 L C 0.285 177.181 176.870 0.043 0.000 1.182 91 L CA 0.407 55.281 54.840 0.056 0.000 0.858 91 L CB 0.453 42.542 42.059 0.050 0.000 1.120 91 L HN 0.729 nan 8.230 nan 0.000 0.474 92 L N 2.653 123.901 121.223 0.041 0.000 2.526 92 L HA 0.409 4.749 4.340 0.000 0.000 0.210 92 L C 0.076 176.962 176.870 0.028 0.000 1.048 92 L CA 0.688 55.547 54.840 0.032 0.000 0.852 92 L CB 0.074 42.151 42.059 0.030 0.000 1.128 92 L HN 0.831 nan 8.230 nan 0.000 0.482 93 Q N -0.862 118.956 119.800 0.031 0.000 2.426 93 Q HA 0.672 5.012 4.340 0.000 0.000 0.278 93 Q C -1.937 174.083 176.000 0.032 0.000 1.007 93 Q CA -0.370 55.450 55.803 0.027 0.000 0.850 93 Q CB 2.162 30.914 28.738 0.023 0.000 1.427 93 Q HN 0.136 nan 8.270 nan 0.000 0.391 94 A N 1.865 124.702 122.820 0.029 0.000 2.359 94 A HA 0.749 5.069 4.320 0.000 0.000 0.303 94 A C -1.323 176.276 177.584 0.026 0.000 1.066 94 A CA -0.417 51.639 52.037 0.032 0.000 0.730 94 A CB 2.024 21.043 19.000 0.032 0.000 1.211 94 A HN 0.426 nan 8.150 nan 0.000 0.439 95 S N 2.608 118.328 115.700 0.032 0.000 2.605 95 S HA 0.786 5.256 4.470 0.000 0.000 0.308 95 S C -0.753 173.868 174.600 0.034 0.000 1.113 95 S CA -0.515 57.699 58.200 0.024 0.000 1.049 95 S CB 0.253 63.467 63.200 0.023 0.000 1.001 95 S HN 1.472 nan 8.310 nan 0.000 0.480 96 L N 2.142 123.377 121.223 0.021 0.000 2.479 96 L HA 0.964 5.304 4.340 0.000 0.000 0.255 96 L C -1.720 175.165 176.870 0.026 0.000 1.026 96 L CA -1.149 53.711 54.840 0.033 0.000 0.842 96 L CB 1.870 43.951 42.059 0.036 0.000 1.444 96 L HN 0.322 nan 8.230 nan 0.000 0.409 97 V N 2.268 122.211 119.914 0.048 0.000 2.487 97 V HA 0.506 4.626 4.120 0.000 0.000 0.298 97 V C -0.221 175.934 176.094 0.101 0.000 1.028 97 V CA -0.323 62.013 62.300 0.060 0.000 0.860 97 V CB 1.697 33.556 31.823 0.059 0.000 0.991 97 V HN 0.579 nan 8.190 nan 0.000 0.427 98 L N 3.914 125.238 121.223 0.169 0.000 2.296 98 L HA 0.634 4.974 4.340 0.000 0.000 0.286 98 L C 0.002 176.973 176.870 0.168 0.000 1.023 98 L CA -0.255 54.691 54.840 0.178 0.000 0.812 98 L CB 1.887 44.084 42.059 0.229 0.000 1.223 98 L HN 0.550 nan 8.230 nan 0.000 0.421 99 T N 5.490 120.112 114.554 0.113 0.000 2.772 99 T HA 0.706 5.056 4.350 0.000 0.000 0.288 99 T C -0.492 174.254 174.700 0.078 0.000 0.994 99 T CA -0.441 61.715 62.100 0.094 0.000 0.951 99 T CB 0.815 69.728 68.868 0.076 0.000 0.933 99 T HN 0.528 nan 8.240 nan 0.000 0.447 100 L N 0.469 121.730 121.223 0.063 0.000 2.612 100 L HA 0.626 4.966 4.340 0.000 0.000 0.256 100 L C -0.747 176.140 176.870 0.027 0.000 0.949 100 L CA -1.051 53.814 54.840 0.042 0.000 0.867 100 L CB 1.801 43.873 42.059 0.021 0.000 1.417 100 L HN 0.141 nan 8.230 nan 0.000 0.414 101 D N 1.187 121.602 120.400 0.024 0.000 2.137 101 D HA 0.005 4.645 4.640 0.000 0.000 0.202 101 D C 0.388 176.688 176.300 -0.000 0.000 0.970 101 D CA 1.375 55.385 54.000 0.017 0.000 0.837 101 D CB 0.163 40.975 40.800 0.019 0.000 0.981 101 D HN 0.650 nan 8.370 nan 0.000 0.475 102 R N -0.154 120.339 120.500 -0.012 0.000 2.707 102 R HA 0.503 4.843 4.340 0.000 0.000 0.272 102 R C -3.145 173.130 176.300 -0.042 0.000 1.011 102 R CA -1.472 54.613 56.100 -0.026 0.000 0.893 102 R CB 1.655 31.943 30.300 -0.020 0.000 1.233 102 R HN -0.197 nan 8.270 nan 0.000 0.464 103 P HA 0.164 nan 4.420 nan 0.000 0.279 103 P C -0.946 176.318 177.300 -0.059 0.000 1.276 103 P CA -0.612 62.463 63.100 -0.043 0.000 0.801 103 P CB 0.654 32.335 31.700 -0.031 0.000 1.127 104 K N 1.157 121.530 120.400 -0.046 0.000 2.447 104 K HA 0.101 4.421 4.320 0.000 0.000 0.281 104 K C 1.044 177.573 176.600 -0.118 0.000 1.031 104 K CA 0.088 56.331 56.287 -0.073 0.000 1.019 104 K CB 0.222 32.692 32.500 -0.049 0.000 0.918 104 K HN 0.457 nan 8.250 nan 0.000 0.476 105 L N 1.929 122.965 121.223 -0.312 0.000 2.529 105 L HA 0.011 4.351 4.340 0.000 0.000 0.223 105 L C 2.203 178.877 176.870 -0.327 0.000 1.113 105 L CA 0.408 54.952 54.840 -0.493 0.000 0.861 105 L CB -0.241 41.028 42.059 -1.316 0.000 1.012 105 L HN 0.898 nan 8.230 nan 0.000 0.461 106 G N 2.166 110.897 108.800 -0.115 0.000 2.556 106 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 106 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 106 G C -0.740 174.158 174.900 -0.005 0.000 1.156 106 G CA 0.882 46.035 45.100 0.088 0.000 0.766 106 G HN 0.334 nan 8.290 nan 0.000 0.583 107 P HA 0.071 nan 4.420 nan 0.000 0.234 107 P C 0.366 177.431 177.300 -0.392 0.000 1.167 107 P CA 0.906 63.830 63.100 -0.294 0.000 0.763 107 P CB 0.000 31.435 31.700 -0.441 0.000 0.835 108 H N -2.630 116.435 119.070 -0.008 0.000 2.755 108 H HA 0.284 4.840 4.556 0.000 0.000 0.273 108 H C 1.944 177.315 175.328 0.071 0.000 1.055 108 H CA -0.364 55.685 56.048 0.002 0.000 1.191 108 H CB 0.211 29.941 29.762 -0.052 0.000 1.536 108 H HN -0.109 nan 8.280 nan 0.000 0.529 109 R N 1.740 122.372 120.500 0.221 0.000 2.112 109 R HA -0.226 4.114 4.340 0.000 0.000 0.242 109 R C 2.119 178.527 176.300 0.179 0.000 1.137 109 R CA 2.087 58.370 56.100 0.304 0.000 0.944 109 R CB 0.034 30.497 30.300 0.272 0.000 0.857 109 R HN 0.249 nan 8.270 nan 0.000 0.435 110 K N -0.328 120.142 120.400 0.116 0.000 2.009 110 K HA -0.154 4.166 4.320 0.000 0.000 0.210 110 K C 1.949 178.598 176.600 0.082 0.000 1.049 110 K CA 1.666 58.000 56.287 0.078 0.000 0.929 110 K CB -0.238 32.294 32.500 0.053 0.000 0.714 110 K HN 0.247 nan 8.250 nan 0.000 0.440 111 A N 1.327 124.205 122.820 0.096 0.000 1.877 111 A HA -0.126 4.194 4.320 0.000 0.000 0.216 111 A C 2.191 179.826 177.584 0.085 0.000 1.186 111 A CA 1.514 53.602 52.037 0.085 0.000 0.620 111 A CB -0.697 18.363 19.000 0.100 0.000 0.822 111 A HN 0.354 nan 8.150 nan 0.000 0.443 112 L N -0.669 120.627 121.223 0.121 0.000 2.017 112 L HA -0.165 4.175 4.340 0.000 0.000 0.208 112 L C 2.524 179.455 176.870 0.102 0.000 1.073 112 L CA 1.180 56.094 54.840 0.123 0.000 0.745 112 L CB -0.505 41.676 42.059 0.205 0.000 0.894 112 L HN 0.250 nan 8.230 nan 0.000 0.432 113 V N -0.479 119.495 119.914 0.100 0.000 2.427 113 V HA -0.251 3.869 4.120 0.000 0.000 0.248 113 V C 2.042 178.163 176.094 0.045 0.000 1.051 113 V CA 1.651 63.988 62.300 0.062 0.000 1.048 113 V CB -0.505 31.344 31.823 0.044 0.000 0.666 113 V HN 0.411 nan 8.190 nan 0.000 0.456 114 D N -0.288 120.139 120.400 0.046 0.000 2.123 114 D HA -0.157 4.483 4.640 0.000 0.000 0.196 114 D C 2.414 178.732 176.300 0.030 0.000 0.992 114 D CA 1.769 55.789 54.000 0.034 0.000 0.833 114 D CB -0.298 40.522 40.800 0.034 0.000 0.954 114 D HN 0.385 nan 8.370 nan 0.000 0.455 115 S N -0.347 115.374 115.700 0.034 0.000 2.348 115 S HA -0.079 4.391 4.470 0.000 0.000 0.221 115 S C 2.111 176.724 174.600 0.023 0.000 1.033 115 S CA 0.684 58.899 58.200 0.026 0.000 1.010 115 S CB -0.328 62.889 63.200 0.028 0.000 0.891 115 S HN 0.183 nan 8.310 nan 0.000 0.442 116 L N 1.063 122.304 121.223 0.031 0.000 2.079 116 L HA -0.093 4.247 4.340 0.000 0.000 0.210 116 L C 2.850 179.733 176.870 0.022 0.000 1.081 116 L CA 1.527 56.383 54.840 0.027 0.000 0.752 116 L CB -0.746 41.333 42.059 0.034 0.000 0.896 116 L HN 0.407 nan 8.230 nan 0.000 0.433 117 S N -0.183 115.530 115.700 0.022 0.000 2.368 117 S HA -0.225 4.245 4.470 0.000 0.000 0.225 117 S C 2.186 176.795 174.600 0.015 0.000 1.030 117 S CA 1.318 59.529 58.200 0.018 0.000 0.999 117 S CB -0.095 63.116 63.200 0.018 0.000 0.844 117 S HN 0.326 nan 8.310 nan 0.000 0.459 118 R N -0.347 120.162 120.500 0.014 0.000 2.062 118 R HA -0.003 4.337 4.340 0.000 0.000 0.231 118 R C 2.155 178.460 176.300 0.007 0.000 1.136 118 R CA 1.529 57.635 56.100 0.010 0.000 0.948 118 R CB -0.435 29.871 30.300 0.009 0.000 0.845 118 R HN 0.362 nan 8.270 nan 0.000 0.430 119 L N 0.367 121.593 121.223 0.005 0.000 2.046 119 L HA -0.125 4.215 4.340 0.000 0.000 0.208 119 L C 2.247 179.120 176.870 0.006 0.000 1.077 119 L CA 1.799 56.639 54.840 0.001 0.000 0.747 119 L CB -0.366 41.691 42.059 -0.004 0.000 0.896 119 L HN 0.283 nan 8.230 nan 0.000 0.432 120 M N -1.630 117.977 119.600 0.012 0.000 2.502 120 M HA 0.087 4.567 4.480 0.000 0.000 0.243 120 M C 0.079 176.389 176.300 0.017 0.000 1.130 120 M CA 0.110 55.420 55.300 0.017 0.000 1.055 120 M CB 0.246 32.858 32.600 0.021 0.000 1.457 120 M HN 0.094 nan 8.290 nan 0.000 0.488 121 R N 1.084 121.593 120.500 0.014 0.000 3.332 121 R HA -0.135 4.206 4.340 0.000 0.000 0.263 121 R C -1.208 175.101 176.300 0.016 0.000 1.053 121 R CA 0.343 56.451 56.100 0.014 0.000 0.705 121 R CB -2.502 27.806 30.300 0.013 0.000 1.166 121 R HN 0.368 nan 8.270 nan 0.000 0.427 122 L N 0.655 121.888 121.223 0.016 0.000 2.333 122 L HA 0.614 4.954 4.340 0.000 0.000 0.269 122 L C -1.802 175.077 176.870 0.014 0.000 1.010 122 L CA -2.417 52.432 54.840 0.016 0.000 0.818 122 L CB 1.767 43.837 42.059 0.019 0.000 1.306 122 L HN -0.147 nan 8.230 nan 0.000 0.430 123 P HA 0.065 nan 4.420 nan 0.000 0.272 123 P C -0.467 176.839 177.300 0.010 0.000 1.223 123 P CA -0.299 62.807 63.100 0.011 0.000 0.784 123 P CB 0.783 32.489 31.700 0.010 0.000 0.923 124 Q N 1.074 120.880 119.800 0.009 0.000 2.291 124 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 124 Q C 1.321 177.323 176.000 0.004 0.000 0.976 124 Q CA 1.432 57.240 55.803 0.008 0.000 0.875 124 Q CB -0.199 28.545 28.738 0.009 0.000 0.927 124 Q HN 0.647 nan 8.270 nan 0.000 0.450 125 D N -0.275 120.127 120.400 0.003 0.000 2.363 125 D HA -0.115 4.525 4.640 0.000 0.000 0.226 125 D C 1.165 177.465 176.300 0.001 0.000 1.020 125 D CA 0.340 54.340 54.000 0.000 0.000 0.892 125 D CB 0.081 40.881 40.800 0.001 0.000 0.900 125 D HN 0.042 nan 8.370 nan 0.000 0.531 126 R N 0.355 120.858 120.500 0.005 0.000 2.432 126 R HA 0.247 4.587 4.340 0.000 0.000 0.260 126 R C 0.005 176.311 176.300 0.009 0.000 0.935 126 R CA -0.316 55.788 56.100 0.008 0.000 1.080 126 R CB 0.863 31.170 30.300 0.012 0.000 1.155 126 R HN 0.206 nan 8.270 nan 0.000 0.531 127 I N 0.902 121.475 120.570 0.005 0.000 2.328 127 I HA 0.275 4.445 4.170 0.000 0.000 0.287 127 I C 0.504 176.614 176.117 -0.011 0.000 1.012 127 I CA -0.554 60.749 61.300 0.004 0.000 1.195 127 I CB 1.257 39.262 38.000 0.008 0.000 1.350 127 I HN -0.056 nan 8.210 nan 0.000 0.464 128 G N 7.181 115.973 108.800 -0.013 0.000 2.547 128 G HA2 0.508 4.468 3.960 0.000 0.000 0.327 128 G HA3 0.508 4.468 3.960 0.000 0.000 0.327 128 G C -1.107 173.760 174.900 -0.054 0.000 1.118 128 G CA -0.274 44.805 45.100 -0.034 0.000 1.022 128 G HN 0.397 nan 8.290 nan 0.000 0.464 129 L N 3.560 124.720 121.223 -0.105 0.000 2.325 129 L HA 0.797 5.137 4.340 0.000 0.000 0.281 129 L C 0.296 176.941 176.870 -0.374 0.000 1.004 129 L CA -0.402 54.335 54.840 -0.171 0.000 0.823 129 L CB 1.848 43.829 42.059 -0.130 0.000 1.236 129 L HN 0.515 nan 8.230 nan 0.000 0.415 130 T N 0.935 115.281 114.554 -0.346 0.000 2.916 130 T HA 0.752 5.102 4.350 0.000 0.000 0.292 130 T C -0.713 173.789 174.700 -0.331 0.000 1.055 130 T CA -0.539 61.295 62.100 -0.443 0.000 1.009 130 T CB 1.298 70.057 68.868 -0.182 0.000 1.118 130 T HN 0.183 nan 8.240 nan 0.000 0.497 131 F N 0.769 120.734 119.950 0.025 0.000 2.520 131 F HA 0.772 5.299 4.527 -0.000 0.000 0.322 131 F C 0.241 176.056 175.800 0.025 0.000 1.103 131 F CA -1.244 56.772 58.000 0.027 0.000 0.926 131 F CB 1.962 40.979 39.000 0.028 0.000 1.154 131 F HN 0.345 nan 8.300 nan 0.000 0.453 132 K N 0.624 121.154 120.400 0.216 0.000 2.435 132 K HA 0.535 4.855 4.320 0.000 0.000 0.251 132 K C -0.163 176.499 176.600 0.103 0.000 0.954 132 K CA -0.710 55.654 56.287 0.128 0.000 0.820 132 K CB 2.031 34.584 32.500 0.088 0.000 1.292 132 K HN 0.760 nan 8.250 nan 0.000 0.436 133 T N -2.602 111.997 114.554 0.074 0.000 2.824 133 T HA 0.139 4.489 4.350 0.000 0.000 0.277 133 T C 1.151 175.882 174.700 0.051 0.000 0.975 133 T CA -0.124 62.009 62.100 0.055 0.000 0.966 133 T CB 0.737 69.629 68.868 0.041 0.000 1.054 133 T HN 0.471 nan 8.240 nan 0.000 0.533 134 S N -0.601 115.126 115.700 0.045 0.000 2.593 134 S HA 0.072 4.542 4.470 0.000 0.000 0.217 134 S C 0.532 175.152 174.600 0.033 0.000 0.966 134 S CA 0.096 58.322 58.200 0.042 0.000 0.914 134 S CB -0.716 62.512 63.200 0.047 0.000 0.776 134 S HN 0.815 nan 8.310 nan 0.000 0.523 135 E N 0.429 120.647 120.200 0.031 0.000 2.539 135 E HA -0.243 4.107 4.350 0.000 0.000 0.253 135 E C 0.955 177.569 176.600 0.023 0.000 1.145 135 E CA 0.809 57.224 56.400 0.025 0.000 0.738 135 E CB -2.206 27.508 29.700 0.023 0.000 1.308 135 E HN 1.117 nan 8.360 nan 0.000 0.409 136 G N -0.970 107.846 108.800 0.026 0.000 2.195 136 G HA2 -0.376 3.584 3.960 0.000 0.000 0.246 136 G HA3 -0.376 3.584 3.960 0.000 0.000 0.246 136 G C 0.748 175.664 174.900 0.027 0.000 0.984 136 G CA 0.348 45.463 45.100 0.025 0.000 0.633 136 G HN 0.252 nan 8.290 nan 0.000 0.525 137 L N 0.701 121.939 121.223 0.025 0.000 2.056 137 L HA 0.547 4.887 4.340 0.000 0.000 0.207 137 L C 2.067 178.952 176.870 0.026 0.000 1.078 137 L CA 2.688 57.540 54.840 0.020 0.000 0.749 137 L CB -0.554 41.514 42.059 0.015 0.000 0.901 137 L HN 1.154 nan 8.230 nan 0.000 0.433 138 A N -0.981 121.865 122.820 0.044 0.000 3.370 138 A HA 0.475 4.795 4.320 0.000 0.000 0.295 138 A C -1.890 175.764 177.584 0.117 0.000 1.030 138 A CA -0.524 51.561 52.037 0.079 0.000 0.883 138 A CB 0.093 19.119 19.000 0.042 0.000 1.191 138 A HN 0.124 nan 8.150 nan 0.000 0.507 139 P HA 0.020 nan 4.420 nan 0.000 0.236 139 P C 0.635 177.970 177.300 0.059 0.000 1.177 139 P CA 0.874 64.013 63.100 0.066 0.000 0.773 139 P CB 0.486 32.213 31.700 0.046 0.000 0.878 140 S N -1.340 114.414 115.700 0.090 0.000 2.663 140 S HA 0.176 4.646 4.470 0.000 0.000 0.243 140 S C 0.217 174.720 174.600 -0.162 0.000 1.009 140 S CA -0.371 57.817 58.200 -0.020 0.000 0.988 140 S CB -0.152 63.019 63.200 -0.048 0.000 0.896 140 S HN 0.265 nan 8.310 nan 0.000 0.502 141 H N 0.265 119.351 119.070 0.026 0.000 2.622 141 H HA 0.474 5.030 4.556 0.000 0.000 0.363 141 H C -0.913 174.436 175.328 0.035 0.000 1.151 141 H CA -0.457 55.612 56.048 0.035 0.000 1.184 141 H CB 2.117 31.895 29.762 0.027 0.000 1.643 141 H HN 0.072 nan 8.280 nan 0.000 0.531 142 V N 2.995 123.001 119.914 0.152 0.000 2.427 142 V HA 0.269 4.389 4.120 0.000 0.000 0.286 142 V C -0.782 175.391 176.094 0.132 0.000 1.034 142 V CA -0.240 62.130 62.300 0.117 0.000 0.893 142 V CB 1.412 33.285 31.823 0.082 0.000 0.982 142 V HN 0.755 nan 8.190 nan 0.000 0.452 143 Q N 4.672 124.531 119.800 0.098 0.000 2.377 143 Q HA 0.854 5.194 4.340 0.000 0.000 0.271 143 Q C -0.948 175.092 176.000 0.067 0.000 1.077 143 Q CA -0.685 55.161 55.803 0.072 0.000 0.820 143 Q CB 2.384 31.153 28.738 0.051 0.000 1.347 143 Q HN 0.983 nan 8.270 nan 0.000 0.444 144 A N 2.158 125.007 122.820 0.049 0.000 2.422 144 A HA 0.791 5.111 4.320 0.000 0.000 0.302 144 A C -1.196 176.390 177.584 0.002 0.000 1.041 144 A CA -0.705 51.358 52.037 0.043 0.000 0.708 144 A CB 1.453 20.483 19.000 0.051 0.000 1.257 144 A HN 0.696 nan 8.150 nan 0.000 0.414 145 R N 0.571 121.073 120.500 0.003 0.000 2.574 145 R HA 0.735 5.075 4.340 0.000 0.000 0.288 145 R C -0.922 175.358 176.300 -0.034 0.000 1.004 145 R CA -0.505 55.560 56.100 -0.058 0.000 0.895 145 R CB 2.493 32.817 30.300 0.040 0.000 1.191 145 R HN 1.000 nan 8.270 nan 0.000 0.444 146 A N 2.277 125.017 122.820 -0.134 0.000 2.475 146 A HA 0.722 5.042 4.320 0.000 0.000 0.301 146 A C -1.095 176.514 177.584 0.040 0.000 1.059 146 A CA -0.649 51.375 52.037 -0.022 0.000 0.710 146 A CB 1.909 20.894 19.000 -0.025 0.000 1.288 146 A HN 0.353 nan 8.150 nan 0.000 0.408 147 V N 1.704 121.692 119.914 0.123 0.000 2.555 147 V HA 0.706 4.826 4.120 0.000 0.000 0.302 147 V C -0.056 176.093 176.094 0.091 0.000 1.038 147 V CA -0.510 61.887 62.300 0.163 0.000 0.887 147 V CB 1.513 33.438 31.823 0.170 0.000 0.991 147 V HN 1.207 nan 8.190 nan 0.000 0.434 148 V N 2.685 122.649 119.914 0.084 0.000 2.864 148 V HA 0.849 4.969 4.120 0.000 0.000 0.314 148 V C -1.113 175.016 176.094 0.058 0.000 1.073 148 V CA -0.992 61.347 62.300 0.065 0.000 0.956 148 V CB 1.988 33.850 31.823 0.066 0.000 1.023 148 V HN 0.650 nan 8.190 nan 0.000 0.435 149 L N 3.718 124.971 121.223 0.049 0.000 2.385 149 L HA 0.875 5.216 4.340 0.000 0.000 0.273 149 L C -1.148 175.750 176.870 0.046 0.000 0.990 149 L CA -0.301 54.563 54.840 0.039 0.000 0.821 149 L CB 1.468 43.545 42.059 0.030 0.000 1.279 149 L HN 0.796 nan 8.230 nan 0.000 0.412 150 L N 4.419 125.670 121.223 0.046 0.000 2.422 150 L HA 0.823 5.163 4.340 0.000 0.000 0.264 150 L C -0.920 175.982 176.870 0.053 0.000 0.984 150 L CA -0.448 54.433 54.840 0.067 0.000 0.819 150 L CB 2.083 44.214 42.059 0.121 0.000 1.330 150 L HN 0.629 nan 8.230 nan 0.000 0.410 151 D N 0.000 120.434 120.400 0.056 0.000 6.856 151 D HA 0.000 4.640 4.640 0.000 0.000 0.175 151 D CA 0.000 54.029 54.000 0.048 0.000 0.868 151 D CB 0.000 40.827 40.800 0.045 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683