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 2bhg_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQKXVXGNT KPVELNLDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIX DATA SEQUENCE LDGRAXTDSD YRVFEFEIKV KGQDXLSDAA LXVLHRGNKV RDITKHFRDT DATA SEQUENCE ARXKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVXXXXX TXPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SXLQKXKAH 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.233 176.300 -0.112 0.000 2.045 7 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 7 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 8 L N 1.057 122.199 121.223 -0.134 0.000 2.056 8 L HA 0.013 4.356 4.340 0.005 0.000 0.207 8 L C 2.708 179.456 176.870 -0.203 0.000 1.078 8 L CA 3.304 58.019 54.840 -0.208 0.000 0.749 8 L CB -0.552 41.389 42.059 -0.197 0.000 0.901 8 L HN 0.395 nan 8.230 nan 0.000 0.433 9 Q N 0.211 119.909 119.800 -0.169 0.000 2.050 9 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 9 Q C 1.668 177.582 176.000 -0.143 0.000 0.980 9 Q CA 1.658 57.360 55.803 -0.168 0.000 0.840 9 Q CB -1.406 27.237 28.738 -0.158 0.000 0.898 9 Q HN 0.775 nan 8.270 nan 0.000 0.424 15 N N 0.868 119.557 118.700 -0.017 0.000 2.299 15 N HA 0.183 4.926 4.740 0.005 0.000 0.187 15 N C 0.180 175.714 175.510 0.041 0.000 1.099 15 N CA 0.459 53.504 53.050 -0.008 0.000 0.867 15 N CB 0.560 39.026 38.487 -0.035 0.000 0.974 15 N HN 0.203 nan 8.380 nan 0.000 0.477 16 T N 0.563 115.135 114.554 0.030 0.000 2.771 16 T HA 0.353 4.705 4.350 0.005 0.000 0.291 16 T C -0.090 174.642 174.700 0.052 0.000 0.954 16 T CA -0.352 61.776 62.100 0.047 0.000 1.045 16 T CB 1.349 70.215 68.868 -0.003 0.000 0.917 16 T HN -0.212 nan 8.240 nan 0.000 0.484 17 K N 3.708 124.150 120.400 0.070 0.000 2.375 17 K HA 0.635 4.958 4.320 0.005 0.000 0.249 17 K C -2.837 173.758 176.600 -0.008 0.000 0.942 17 K CA -2.120 54.181 56.287 0.025 0.000 0.806 17 K CB 1.882 34.390 32.500 0.013 0.000 1.227 17 K HN 0.489 nan 8.250 nan 0.000 0.430 18 P HA 0.316 nan 4.420 nan 0.000 0.276 18 P C -0.750 176.530 177.300 -0.033 0.000 1.230 18 P CA -0.300 62.792 63.100 -0.013 0.000 0.776 18 P CB 0.812 32.506 31.700 -0.009 0.000 0.888 19 V N 3.814 123.715 119.914 -0.021 0.000 2.604 19 V HA 0.380 4.503 4.120 0.005 0.000 0.305 19 V C -0.099 175.963 176.094 -0.053 0.000 1.043 19 V CA -0.471 61.807 62.300 -0.036 0.000 0.888 19 V CB 1.886 33.717 31.823 0.012 0.000 0.995 19 V HN 0.483 nan 8.190 nan 0.000 0.429 20 E N 3.841 123.987 120.200 -0.089 0.000 2.246 20 E HA 0.619 4.972 4.350 0.005 0.000 0.266 20 E C -1.388 175.088 176.600 -0.207 0.000 0.880 20 E CA -0.350 55.980 56.400 -0.116 0.000 0.762 20 E CB 2.180 31.836 29.700 -0.072 0.000 1.180 20 E HN 0.528 nan 8.360 nan 0.000 0.416 21 L N 3.283 124.312 121.223 -0.324 0.000 2.287 21 L HA 0.532 4.875 4.340 0.005 0.000 0.287 21 L C -0.395 176.294 176.870 -0.302 0.000 1.022 21 L CA -0.901 53.590 54.840 -0.582 0.000 0.814 21 L CB 0.750 42.063 42.059 -1.244 0.000 1.217 21 L HN 0.406 nan 8.230 nan 0.000 0.420 22 N N 5.057 123.673 118.700 -0.140 0.000 2.314 22 N HA 0.748 5.490 4.740 0.005 0.000 0.304 22 N C -1.014 174.562 175.510 0.110 0.000 1.073 22 N CA -0.489 52.564 53.050 0.005 0.000 0.822 22 N CB 2.971 41.456 38.487 -0.004 0.000 1.280 22 N HN 0.408 nan 8.380 nan 0.000 0.489 23 L N 0.485 121.761 121.223 0.089 0.000 2.434 23 L HA 0.288 4.630 4.340 0.005 0.000 0.260 23 L C -0.377 176.516 176.870 0.039 0.000 0.983 23 L CA -0.772 54.113 54.840 0.075 0.000 0.820 23 L CB 1.963 44.070 42.059 0.080 0.000 1.361 23 L HN 0.406 nan 8.230 nan 0.000 0.410 24 D N 2.272 122.687 120.400 0.025 0.000 2.782 24 D HA -0.203 4.440 4.640 0.005 0.000 0.231 24 D C 1.106 177.414 176.300 0.014 0.000 1.163 24 D CA 1.774 55.783 54.000 0.015 0.000 0.680 24 D CB -0.789 40.018 40.800 0.011 0.000 1.062 24 D HN 1.081 nan 8.370 nan 0.000 0.425 25 G N -2.004 106.806 108.800 0.016 0.000 2.198 25 G HA2 -0.060 3.903 3.960 0.005 0.000 0.260 25 G HA3 -0.060 3.903 3.960 0.005 0.000 0.260 25 G C 0.267 175.172 174.900 0.009 0.000 1.025 25 G CA 1.178 46.285 45.100 0.011 0.000 0.769 25 G HN 1.050 nan 8.290 nan 0.000 0.507 26 K N -0.260 120.147 120.400 0.013 0.000 2.443 26 K HA 0.829 5.152 4.320 0.005 0.000 0.252 26 K C 0.050 176.654 176.600 0.007 0.000 0.933 26 K CA 0.115 56.407 56.287 0.009 0.000 0.792 26 K CB 1.190 33.697 32.500 0.011 0.000 1.185 26 K HN 0.651 nan 8.250 nan 0.000 0.425 27 T N 2.604 117.156 114.554 -0.004 0.000 2.751 27 T HA 0.210 4.563 4.350 0.005 0.000 0.290 27 T C 1.491 176.185 174.700 -0.010 0.000 0.919 27 T CA 0.406 62.494 62.100 -0.020 0.000 1.136 27 T CB -0.007 68.846 68.868 -0.025 0.000 0.875 27 T HN 0.892 nan 8.240 nan 0.000 0.532 28 V N 0.990 120.901 119.914 -0.005 0.000 3.506 28 V HA 0.695 4.818 4.120 0.005 0.000 0.263 28 V C 0.640 176.739 176.094 0.007 0.000 1.203 28 V CA 0.420 62.734 62.300 0.023 0.000 1.133 28 V CB -0.870 31.002 31.823 0.082 0.000 0.802 28 V HN 0.928 nan 8.190 nan 0.000 0.459 29 A N 0.592 123.384 122.820 -0.046 0.000 2.583 29 A HA 0.786 5.109 4.320 0.005 0.000 0.292 29 A C -1.102 176.430 177.584 -0.088 0.000 1.045 29 A CA -0.259 51.748 52.037 -0.049 0.000 0.672 29 A CB 1.284 20.260 19.000 -0.039 0.000 1.283 29 A HN 0.992 nan 8.150 nan 0.000 0.419 30 I N -1.565 118.982 120.570 -0.037 0.000 2.934 30 I HA 0.955 5.128 4.170 0.005 0.000 0.306 30 I C -0.136 175.995 176.117 0.023 0.000 1.110 30 I CA -0.759 60.526 61.300 -0.025 0.000 1.019 30 I CB 1.912 39.914 38.000 0.003 0.000 1.227 30 I HN 1.595 nan 8.210 nan 0.000 0.434 31 C N 1.052 120.376 119.300 0.039 0.000 3.263 31 C HA 0.788 5.251 4.460 0.005 0.000 0.369 31 C C -0.666 174.372 174.990 0.080 0.000 1.634 31 C CA -0.757 58.315 59.018 0.091 0.000 1.143 31 C CB 0.995 28.796 27.740 0.101 0.000 1.910 31 C HN 1.114 nan 8.230 nan 0.000 0.425 32 C N 1.364 120.721 119.300 0.095 0.000 2.562 32 C HA 0.976 5.439 4.460 0.005 0.000 0.332 32 C C 0.410 175.429 174.990 0.048 0.000 1.201 32 C CA 0.346 59.402 59.018 0.063 0.000 1.803 32 C CB 1.065 28.846 27.740 0.068 0.000 2.328 32 C HN 1.386 nan 8.230 nan 0.000 0.500 33 A N 0.957 123.796 122.820 0.032 0.000 2.343 33 A HA 0.732 5.055 4.320 0.005 0.000 0.308 33 A C -0.430 177.255 177.584 0.168 0.000 1.092 33 A CA -0.133 51.928 52.037 0.040 0.000 0.751 33 A CB 0.676 19.603 19.000 -0.121 0.000 1.203 33 A HN 0.817 nan 8.150 nan 0.000 0.452 34 T N 2.290 116.942 114.554 0.164 0.000 2.801 34 T HA 0.511 4.863 4.350 0.005 0.000 0.306 34 T C 0.658 175.388 174.700 0.050 0.000 1.020 34 T CA 0.115 62.290 62.100 0.124 0.000 0.948 34 T CB 1.038 69.964 68.868 0.096 0.000 0.962 34 T HN 0.986 nan 8.240 nan 0.000 0.465 35 G N 1.403 110.148 108.800 -0.092 0.000 2.365 35 G HA2 0.357 4.319 3.960 0.005 0.000 0.249 35 G HA3 0.357 4.319 3.960 0.005 0.000 0.249 35 G C 1.064 175.807 174.900 -0.262 0.000 1.288 35 G CA -0.490 44.270 45.100 -0.567 0.000 0.887 35 G HN 0.713 nan 8.290 nan 0.000 0.524 36 V N 0.562 120.288 119.914 -0.314 0.000 3.572 36 V HA 0.628 4.750 4.120 0.005 0.000 0.260 36 V C 0.262 176.390 176.094 0.056 0.000 1.324 36 V CA 0.552 62.820 62.300 -0.053 0.000 1.068 36 V CB -1.118 30.689 31.823 -0.026 0.000 0.837 36 V HN 1.066 nan 8.190 nan 0.000 0.450 37 F N -2.458 117.413 119.950 -0.132 0.000 2.765 37 F HA 0.778 5.307 4.527 0.004 0.000 0.313 37 F C 0.423 176.155 175.800 -0.113 0.000 1.136 37 F CA -0.563 57.380 58.000 -0.094 0.000 0.952 37 F CB 0.257 39.220 39.000 -0.062 0.000 1.268 37 F HN 0.654 nan 8.300 nan 0.000 0.441 38 G N 2.125 111.027 108.800 0.169 0.000 2.690 38 G HA2 -0.212 3.751 3.960 0.005 0.000 0.334 38 G HA3 -0.212 3.751 3.960 0.005 0.000 0.334 38 G C 0.619 175.479 174.900 -0.067 0.000 1.250 38 G CA 1.780 46.939 45.100 0.097 0.000 0.994 38 G HN 2.222 nan 8.290 nan 0.000 0.549 39 T N -1.916 112.602 114.554 -0.059 0.000 3.293 39 T HA 0.741 5.094 4.350 0.005 0.000 0.276 39 T C 0.211 174.878 174.700 -0.054 0.000 1.003 39 T CA 1.040 63.138 62.100 -0.004 0.000 0.916 39 T CB 0.569 69.513 68.868 0.127 0.000 1.134 39 T HN 1.826 nan 8.240 nan 0.000 0.530 40 A N 1.386 123.941 122.820 -0.442 0.000 2.305 40 A HA 0.773 5.096 4.320 0.005 0.000 0.322 40 A C -1.281 175.948 177.584 -0.591 0.000 1.187 40 A CA -0.723 51.014 52.037 -0.501 0.000 0.825 40 A CB 0.703 19.047 19.000 -1.093 0.000 1.164 40 A HN 0.507 nan 8.150 nan 0.000 0.498 41 Y N 0.958 121.090 120.300 -0.280 0.000 2.477 41 Y HA 0.470 5.023 4.550 0.004 0.000 0.347 41 Y C -0.116 175.682 175.900 -0.170 0.000 0.981 41 Y CA -0.754 57.219 58.100 -0.210 0.000 1.033 41 Y CB 1.808 40.147 38.460 -0.203 0.000 1.245 41 Y HN 0.557 nan 8.280 nan 0.000 0.455 42 L N 4.638 125.887 121.223 0.043 0.000 2.319 42 L HA 0.622 4.965 4.340 0.005 0.000 0.280 42 L C -0.199 176.671 176.870 0.001 0.000 1.099 42 L CA -0.648 54.222 54.840 0.050 0.000 0.828 42 L CB 0.426 42.544 42.059 0.099 0.000 1.150 42 L HN 0.533 nan 8.230 nan 0.000 0.442 43 V N 1.674 121.539 119.914 -0.082 0.000 3.102 43 V HA 0.641 4.764 4.120 0.005 0.000 0.312 43 V C -2.752 173.318 176.094 -0.041 0.000 1.135 43 V CA -2.774 59.422 62.300 -0.173 0.000 1.022 43 V CB 1.816 33.217 31.823 -0.704 0.000 1.056 43 V HN 0.459 nan 8.190 nan 0.000 0.436 44 P HA 0.328 nan 4.420 nan 0.000 0.276 44 P C 0.388 177.716 177.300 0.048 0.000 1.264 44 P CA -0.111 63.004 63.100 0.025 0.000 0.769 44 P CB 0.715 32.341 31.700 -0.124 0.000 0.840 45 R N 4.495 125.071 120.500 0.127 0.000 2.096 45 R HA -0.184 4.159 4.340 0.005 0.000 0.235 45 R C 1.990 178.388 176.300 0.163 0.000 1.127 45 R CA 1.478 57.683 56.100 0.175 0.000 0.968 45 R CB -0.474 29.945 30.300 0.198 0.000 0.861 45 R HN 0.644 nan 8.270 nan 0.000 0.440 46 H N -0.088 119.084 119.070 0.171 0.000 2.457 46 H HA -0.114 4.445 4.556 0.005 0.000 0.297 46 H C 1.847 177.267 175.328 0.153 0.000 1.092 46 H CA 1.325 57.456 56.048 0.139 0.000 1.309 46 H CB -0.360 29.466 29.762 0.108 0.000 1.382 46 H HN 0.298 nan 8.280 nan 0.000 0.535 47 L N -0.766 120.309 121.223 -0.248 0.000 2.168 47 L HA 0.006 4.349 4.340 0.005 0.000 0.203 47 L C 1.929 178.847 176.870 0.079 0.000 1.078 47 L CA 0.496 55.301 54.840 -0.059 0.000 0.780 47 L CB -0.300 41.656 42.059 -0.172 0.000 0.939 47 L HN 0.052 nan 8.230 nan 0.000 0.451 48 F N 0.211 120.191 119.950 0.050 0.000 2.811 48 F HA 0.084 4.614 4.527 0.004 0.000 0.301 48 F C 2.208 178.076 175.800 0.112 0.000 1.151 48 F CA 0.471 58.550 58.000 0.132 0.000 1.412 48 F CB -0.404 38.626 39.000 0.050 0.000 1.113 48 F HN -0.026 nan 8.300 nan 0.000 0.579 49 A N -1.244 121.687 122.820 0.186 0.000 2.123 49 A HA 0.031 4.354 4.320 0.005 0.000 0.214 49 A C 1.264 178.861 177.584 0.020 0.000 1.152 49 A CA 0.589 52.692 52.037 0.109 0.000 0.728 49 A CB -0.179 18.884 19.000 0.104 0.000 0.814 49 A HN 0.044 nan 8.150 nan 0.000 0.464 50 E N 0.382 120.556 120.200 -0.044 0.000 2.292 50 E HA 0.410 4.763 4.350 0.005 0.000 0.258 50 E C -0.517 175.811 176.600 -0.452 0.000 1.115 50 E CA -0.447 55.802 56.400 -0.252 0.000 0.929 50 E CB 0.454 29.943 29.700 -0.351 0.000 1.161 50 E HN 0.008 nan 8.360 nan 0.000 0.453 51 K N 0.802 120.853 120.400 -0.582 0.000 2.156 51 K HA 0.463 4.786 4.320 0.005 0.000 0.254 51 K C -0.807 175.305 176.600 -0.814 0.000 0.950 51 K CA -0.581 55.405 56.287 -0.502 0.000 0.849 51 K CB 0.943 33.300 32.500 -0.238 0.000 1.100 51 K HN 0.410 nan 8.250 nan 0.000 0.434 52 Y N -0.233 120.033 120.300 -0.057 0.000 2.512 52 Y HA 0.135 4.687 4.550 0.004 0.000 0.348 52 Y C 0.780 176.660 175.900 -0.034 0.000 0.990 52 Y CA -0.833 57.233 58.100 -0.058 0.000 1.033 52 Y CB 1.677 40.082 38.460 -0.091 0.000 1.259 52 Y HN 0.527 nan 8.280 nan 0.000 0.461 53 D N 0.530 121.003 120.400 0.122 0.000 2.224 53 D HA -0.025 4.617 4.640 0.005 0.000 0.205 53 D C 0.093 176.437 176.300 0.073 0.000 0.965 53 D CA 1.382 55.421 54.000 0.064 0.000 0.852 53 D CB 0.394 41.220 40.800 0.044 0.000 0.947 53 D HN 0.349 nan 8.370 nan 0.000 0.494 54 K N -0.226 120.235 120.400 0.101 0.000 2.598 54 K HA 0.396 4.719 4.320 0.005 0.000 0.271 54 K C -1.755 174.867 176.600 0.037 0.000 0.947 54 K CA -0.728 55.601 56.287 0.071 0.000 0.854 54 K CB 1.380 33.903 32.500 0.039 0.000 1.401 54 K HN 0.023 nan 8.250 nan 0.000 0.415 58 D N 4.188 124.548 120.400 -0.066 0.000 2.708 58 D HA -0.097 4.545 4.640 0.005 0.000 0.236 58 D C 1.266 177.553 176.300 -0.022 0.000 1.146 58 D CA 2.625 56.605 54.000 -0.034 0.000 0.662 58 D CB -0.886 39.900 40.800 -0.023 0.000 1.059 58 D HN 1.721 nan 8.370 nan 0.000 0.428 59 G N -0.216 108.570 108.800 -0.023 0.000 2.179 59 G HA2 -0.389 3.573 3.960 0.005 0.000 0.260 59 G HA3 -0.389 3.573 3.960 0.005 0.000 0.260 59 G C 0.387 175.282 174.900 -0.009 0.000 0.977 59 G CA 0.422 45.514 45.100 -0.013 0.000 0.641 59 G HN 0.713 nan 8.290 nan 0.000 0.533 60 R N 0.928 121.420 120.500 -0.013 0.000 2.221 60 R HA 0.670 5.013 4.340 0.005 0.000 0.327 60 R C 0.886 177.188 176.300 0.004 0.000 1.033 60 R CA 0.303 56.402 56.100 -0.002 0.000 0.887 60 R CB 0.393 30.692 30.300 -0.002 0.000 1.057 60 R HN 0.491 nan 8.270 nan 0.000 0.455 64 D N 0.603 120.878 120.400 -0.209 0.000 2.403 64 D HA -0.046 4.596 4.640 0.005 0.000 0.227 64 D C 1.652 177.621 176.300 -0.550 0.000 0.995 64 D CA 1.059 54.702 54.000 -0.596 0.000 0.928 64 D CB -0.424 40.210 40.800 -0.277 0.000 0.887 64 D HN 0.649 nan 8.370 nan 0.000 0.529 65 S N -1.141 114.401 115.700 -0.263 0.000 2.593 65 S HA 0.027 4.500 4.470 0.005 0.000 0.217 65 S C 0.839 175.432 174.600 -0.011 0.000 0.966 65 S CA -0.349 57.784 58.200 -0.112 0.000 0.914 65 S CB 0.130 63.307 63.200 -0.039 0.000 0.776 65 S HN 0.041 nan 8.310 nan 0.000 0.523 66 D N 0.566 120.885 120.400 -0.135 0.000 2.369 66 D HA 0.248 4.891 4.640 0.005 0.000 0.211 66 D C -0.078 176.151 176.300 -0.118 0.000 1.077 66 D CA 0.218 54.242 54.000 0.039 0.000 0.842 66 D CB 0.454 41.320 40.800 0.110 0.000 0.947 66 D HN 0.701 nan 8.370 nan 0.000 0.509 67 Y N -2.036 118.107 120.300 -0.262 0.000 2.750 67 Y HA 0.556 5.109 4.550 0.005 0.000 0.335 67 Y C -1.209 174.544 175.900 -0.244 0.000 1.252 67 Y CA -1.455 56.414 58.100 -0.385 0.000 1.064 67 Y CB 1.024 39.396 38.460 -0.148 0.000 1.321 67 Y HN -0.431 nan 8.280 nan 0.000 0.451 68 R N 0.886 121.448 120.500 0.104 0.000 2.744 68 R HA 0.821 5.163 4.340 0.005 0.000 0.279 68 R C -2.012 174.270 176.300 -0.030 0.000 0.977 68 R CA -1.183 54.901 56.100 -0.026 0.000 0.906 68 R CB 2.757 32.982 30.300 -0.126 0.000 1.197 68 R HN 0.654 nan 8.270 nan 0.000 0.463 69 V N 3.912 123.692 119.914 -0.223 0.000 2.540 69 V HA 0.531 4.654 4.120 0.005 0.000 0.302 69 V C -0.957 174.854 176.094 -0.472 0.000 1.035 69 V CA -0.656 61.544 62.300 -0.165 0.000 0.873 69 V CB 1.537 33.394 31.823 0.057 0.000 0.992 69 V HN 0.527 nan 8.190 nan 0.000 0.428 70 F N 1.754 121.675 119.950 -0.049 0.000 2.492 70 F HA 0.626 5.156 4.527 0.004 0.000 0.327 70 F C 0.524 176.166 175.800 -0.264 0.000 1.079 70 F CA -0.744 57.161 58.000 -0.158 0.000 0.967 70 F CB 1.567 40.434 39.000 -0.222 0.000 1.169 70 F HN 0.411 nan 8.300 nan 0.000 0.472 71 E N 1.498 121.625 120.200 -0.121 0.000 2.221 71 E HA 0.517 4.870 4.350 0.005 0.000 0.268 71 E C -1.623 174.826 176.600 -0.251 0.000 0.933 71 E CA -0.841 55.491 56.400 -0.113 0.000 0.809 71 E CB 2.158 31.865 29.700 0.012 0.000 1.190 71 E HN 0.310 nan 8.360 nan 0.000 0.406 72 F N 1.027 121.025 119.950 0.081 0.000 2.458 72 F HA 0.322 4.852 4.527 0.005 0.000 0.336 72 F C 0.315 176.148 175.800 0.056 0.000 1.114 72 F CA -0.739 57.296 58.000 0.059 0.000 0.987 72 F CB 1.622 40.658 39.000 0.059 0.000 1.130 72 F HN 0.351 nan 8.300 nan 0.000 0.458 73 E N 2.560 122.885 120.200 0.208 0.000 2.234 73 E HA 0.801 5.153 4.350 0.005 0.000 0.266 73 E C -1.487 175.184 176.600 0.119 0.000 0.877 73 E CA -0.613 55.870 56.400 0.138 0.000 0.758 73 E CB 1.695 31.448 29.700 0.087 0.000 1.170 73 E HN 0.699 nan 8.360 nan 0.000 0.415 74 I N 1.179 121.809 120.570 0.100 0.000 2.433 74 I HA 0.752 4.924 4.170 0.005 0.000 0.292 74 I C 0.289 176.441 176.117 0.058 0.000 1.001 74 I CA -0.506 60.841 61.300 0.077 0.000 1.119 74 I CB 0.875 38.918 38.000 0.072 0.000 1.289 74 I HN 0.735 nan 8.210 nan 0.000 0.438 75 K N 3.847 124.276 120.400 0.047 0.000 2.368 75 K HA 0.719 5.042 4.320 0.005 0.000 0.282 75 K C -0.491 176.129 176.600 0.034 0.000 1.035 75 K CA 0.198 56.507 56.287 0.037 0.000 0.973 75 K CB 0.650 33.169 32.500 0.031 0.000 0.957 75 K HN 1.779 nan 8.250 nan 0.000 0.474 76 V N 0.236 120.168 119.914 0.030 0.000 3.188 76 V HA 0.704 4.826 4.120 0.005 0.000 0.305 76 V C 0.395 176.501 176.094 0.021 0.000 1.232 76 V CA -1.123 61.193 62.300 0.026 0.000 1.043 76 V CB 1.705 33.544 31.823 0.028 0.000 1.068 76 V HN 1.134 nan 8.190 nan 0.000 0.439 77 K N 0.919 121.330 120.400 0.018 0.000 2.365 77 K HA 0.358 4.681 4.320 0.005 0.000 0.268 77 K C 1.538 178.146 176.600 0.014 0.000 1.173 77 K CA 1.556 57.851 56.287 0.014 0.000 1.204 77 K CB -1.341 31.167 32.500 0.012 0.000 0.832 77 K HN 2.324 nan 8.250 nan 0.000 0.481 78 G N -0.004 108.804 108.800 0.013 0.000 3.548 78 G HA2 -0.089 3.874 3.960 0.005 0.000 0.224 78 G HA3 -0.089 3.874 3.960 0.005 0.000 0.224 78 G C 0.688 175.596 174.900 0.015 0.000 1.351 78 G CA 1.239 46.347 45.100 0.012 0.000 0.905 78 G HN 2.155 nan 8.290 nan 0.000 0.561 79 Q N 0.972 120.782 119.800 0.016 0.000 2.330 79 Q HA 0.633 4.975 4.340 0.005 0.000 0.269 79 Q C -0.286 175.729 176.000 0.025 0.000 1.022 79 Q CA 0.008 55.822 55.803 0.019 0.000 0.796 79 Q CB 1.090 29.838 28.738 0.017 0.000 1.271 79 Q HN 0.538 nan 8.270 nan 0.000 0.450 83 S N 1.990 117.802 115.700 0.186 0.000 2.560 83 S HA 0.100 4.572 4.470 0.005 0.000 0.284 83 S C 0.784 175.516 174.600 0.220 0.000 1.327 83 S CA 0.555 58.874 58.200 0.198 0.000 1.055 83 S CB 0.630 63.952 63.200 0.204 0.000 0.868 83 S HN 0.771 nan 8.310 nan 0.000 0.506 84 D N 2.455 122.986 120.400 0.219 0.000 2.328 84 D HA 0.266 4.909 4.640 0.005 0.000 0.226 84 D C 0.137 176.570 176.300 0.221 0.000 1.066 84 D CA 0.221 54.365 54.000 0.240 0.000 0.861 84 D CB -0.046 40.917 40.800 0.272 0.000 0.912 84 D HN 0.572 nan 8.370 nan 0.000 0.521 85 A N 0.219 123.168 122.820 0.215 0.000 2.258 85 A HA 0.752 5.075 4.320 0.005 0.000 0.316 85 A C -0.140 177.639 177.584 0.326 0.000 1.279 85 A CA -0.448 51.708 52.037 0.200 0.000 0.876 85 A CB 0.915 19.986 19.000 0.119 0.000 1.170 85 A HN 0.225 nan 8.150 nan 0.000 0.520 86 A N 2.121 125.092 122.820 0.251 0.000 2.350 86 A HA 0.850 5.173 4.320 0.005 0.000 0.318 86 A C -0.669 177.040 177.584 0.208 0.000 1.132 86 A CA -0.489 51.703 52.037 0.257 0.000 0.811 86 A CB 1.015 20.084 19.000 0.116 0.000 1.313 86 A HN 1.222 nan 8.150 nan 0.000 0.454 90 L N 3.795 125.081 121.223 0.106 0.000 2.395 90 L HA 0.512 4.855 4.340 0.005 0.000 0.269 90 L C 1.482 178.394 176.870 0.071 0.000 1.133 90 L CA -0.652 54.231 54.840 0.071 0.000 0.812 90 L CB 0.560 42.686 42.059 0.112 0.000 1.125 90 L HN 0.715 nan 8.230 nan 0.000 0.452 91 H N 1.572 120.734 119.070 0.153 0.000 2.395 91 H HA 0.056 4.615 4.556 0.005 0.000 0.299 91 H C 1.046 176.431 175.328 0.094 0.000 1.070 91 H CA 1.017 57.132 56.048 0.111 0.000 1.356 91 H CB 0.113 29.925 29.762 0.083 0.000 1.401 91 H HN 0.678 nan 8.280 nan 0.000 0.524 92 R N 0.128 120.752 120.500 0.206 0.000 2.837 92 R HA 0.657 5.000 4.340 0.005 0.000 0.271 92 R C 0.039 176.410 176.300 0.118 0.000 0.993 92 R CA -0.358 55.826 56.100 0.141 0.000 0.931 92 R CB 1.197 31.569 30.300 0.119 0.000 1.206 92 R HN 0.532 nan 8.270 nan 0.000 0.474 93 G N 0.198 109.057 108.800 0.100 0.000 2.333 93 G HA2 0.083 4.046 3.960 0.005 0.000 0.330 93 G HA3 0.083 4.046 3.960 0.005 0.000 0.330 93 G C -1.364 173.589 174.900 0.089 0.000 1.465 93 G CA -0.449 44.709 45.100 0.096 0.000 0.996 93 G HN 0.862 nan 8.290 nan 0.000 0.655 94 N N 0.348 119.098 118.700 0.083 0.000 2.475 94 N HA 0.473 5.215 4.740 0.005 0.000 0.267 94 N C 0.614 176.166 175.510 0.071 0.000 1.169 94 N CA 0.436 53.527 53.050 0.069 0.000 0.947 94 N CB 0.463 38.986 38.487 0.059 0.000 1.061 94 N HN 0.981 nan 8.380 nan 0.000 0.466 95 K N 2.522 122.952 120.400 0.051 0.000 2.401 95 K HA 0.196 4.518 4.320 0.005 0.000 0.278 95 K C 0.507 177.110 176.600 0.005 0.000 1.018 95 K CA -0.296 56.009 56.287 0.030 0.000 0.981 95 K CB 0.044 32.567 32.500 0.039 0.000 0.933 95 K HN 0.510 nan 8.250 nan 0.000 0.477 96 V N -1.640 118.243 119.914 -0.052 0.000 3.295 96 V HA 0.875 4.998 4.120 0.005 0.000 0.308 96 V C 0.781 176.859 176.094 -0.027 0.000 1.068 96 V CA -0.661 61.597 62.300 -0.071 0.000 1.062 96 V CB 0.914 32.612 31.823 -0.209 0.000 1.162 96 V HN 1.223 nan 8.190 nan 0.000 0.456 97 R N 0.823 121.316 120.500 -0.011 0.000 2.491 97 R HA 0.241 4.583 4.340 0.005 0.000 0.283 97 R C 0.072 176.406 176.300 0.058 0.000 1.072 97 R CA 0.149 56.264 56.100 0.026 0.000 1.048 97 R CB -0.371 29.945 30.300 0.025 0.000 0.983 97 R HN 1.011 nan 8.270 nan 0.000 0.450 98 D N 2.781 123.236 120.400 0.092 0.000 2.346 98 D HA 0.033 4.675 4.640 0.005 0.000 0.260 98 D C 0.731 177.136 176.300 0.174 0.000 1.252 98 D CA -0.130 53.956 54.000 0.144 0.000 0.895 98 D CB 0.381 41.248 40.800 0.111 0.000 1.097 98 D HN 0.603 nan 8.370 nan 0.000 0.489 99 I N 0.942 121.654 120.570 0.237 0.000 3.927 99 I HA 0.106 4.278 4.170 0.005 0.000 0.332 99 I C 1.564 177.962 176.117 0.469 0.000 1.485 99 I CA -0.438 61.079 61.300 0.361 0.000 1.131 99 I CB 0.046 38.219 38.000 0.288 0.000 1.092 99 I HN 0.146 nan 8.210 nan 0.000 0.410 100 T N -1.333 113.417 114.554 0.326 0.000 2.849 100 T HA -0.149 4.204 4.350 0.005 0.000 0.270 100 T C 2.025 176.894 174.700 0.281 0.000 1.066 100 T CA 1.926 64.190 62.100 0.272 0.000 1.130 100 T CB -0.526 68.374 68.868 0.054 0.000 0.864 100 T HN 0.544 nan 8.240 nan 0.000 0.481 101 K N 0.948 121.418 120.400 0.116 0.000 2.442 101 K HA -0.048 4.274 4.320 0.005 0.000 0.198 101 K C 1.910 178.440 176.600 -0.115 0.000 1.042 101 K CA 1.108 57.367 56.287 -0.047 0.000 0.958 101 K CB -1.142 31.250 32.500 -0.181 0.000 0.766 101 K HN 0.794 nan 8.250 nan 0.000 0.474 102 H N -1.487 117.690 119.070 0.179 0.000 2.539 102 H HA 0.250 4.809 4.556 0.004 0.000 0.269 102 H C -0.463 174.884 175.328 0.033 0.000 0.980 102 H CA -0.261 55.826 56.048 0.065 0.000 1.152 102 H CB -0.039 29.704 29.762 -0.033 0.000 1.407 102 H HN 0.393 nan 8.280 nan 0.000 0.564 103 F N 0.688 120.731 119.950 0.155 0.000 2.411 103 F HA 0.417 4.947 4.527 0.005 0.000 0.324 103 F C 0.977 176.819 175.800 0.070 0.000 1.086 103 F CA -0.595 57.505 58.000 0.166 0.000 1.028 103 F CB 1.016 40.077 39.000 0.102 0.000 1.284 103 F HN -0.203 nan 8.300 nan 0.000 0.501 104 R N 0.190 120.814 120.500 0.206 0.000 2.888 104 R HA 0.308 4.651 4.340 0.005 0.000 0.264 104 R C -0.581 175.697 176.300 -0.036 0.000 1.045 104 R CA -0.609 55.450 56.100 -0.067 0.000 0.962 104 R CB 1.417 31.419 30.300 -0.497 0.000 1.210 104 R HN 0.536 nan 8.270 nan 0.000 0.479 105 D N -0.168 120.178 120.400 -0.089 0.000 2.455 105 D HA 0.032 4.675 4.640 0.005 0.000 0.228 105 D C -0.054 176.197 176.300 -0.082 0.000 1.070 105 D CA 1.001 54.966 54.000 -0.057 0.000 0.881 105 D CB 0.902 41.676 40.800 -0.043 0.000 1.087 105 D HN 0.589 nan 8.370 nan 0.000 0.498 106 T N -0.819 113.653 114.554 -0.137 0.000 3.031 106 T HA 0.797 5.150 4.350 0.005 0.000 0.305 106 T C -0.792 173.776 174.700 -0.219 0.000 0.985 106 T CA -0.773 61.249 62.100 -0.131 0.000 1.008 106 T CB 2.167 70.982 68.868 -0.088 0.000 1.005 106 T HN 0.030 nan 8.240 nan 0.000 0.444 107 A N 1.692 124.380 122.820 -0.220 0.000 2.606 107 A HA 1.081 5.404 4.320 0.005 0.000 0.293 107 A C -0.186 177.336 177.584 -0.102 0.000 1.082 107 A CA -0.693 51.178 52.037 -0.277 0.000 0.685 107 A CB 1.284 19.864 19.000 -0.699 0.000 1.284 107 A HN 1.574 nan 8.150 nan 0.000 0.408 111 K N 0.180 120.041 120.400 -0.898 0.000 2.448 111 K HA 0.415 4.738 4.320 0.005 0.000 0.278 111 K C 1.242 177.689 176.600 -0.256 0.000 1.009 111 K CA 2.032 57.955 56.287 -0.607 0.000 0.995 111 K CB 0.194 32.161 32.500 -0.889 0.000 0.917 111 K HN 1.881 nan 8.250 nan 0.000 0.481 112 G N 2.226 110.962 108.800 -0.107 0.000 2.199 112 G HA2 -0.300 3.663 3.960 0.005 0.000 0.254 112 G HA3 -0.300 3.663 3.960 0.005 0.000 0.254 112 G C 0.157 175.057 174.900 -0.001 0.000 0.982 112 G CA 0.503 45.580 45.100 -0.039 0.000 0.632 112 G HN 0.868 nan 8.290 nan 0.000 0.529 113 T N 0.165 114.727 114.554 0.014 0.000 2.918 113 T HA 0.540 4.893 4.350 0.005 0.000 0.302 113 T C -2.176 172.556 174.700 0.053 0.000 1.045 113 T CA -1.141 60.982 62.100 0.039 0.000 1.114 113 T CB 1.624 70.526 68.868 0.056 0.000 0.965 113 T HN 0.111 nan 8.240 nan 0.000 0.540 114 P HA 0.283 nan 4.420 nan 0.000 0.264 114 P C -0.970 176.329 177.300 -0.001 0.000 1.183 114 P CA -0.270 62.833 63.100 0.006 0.000 0.763 114 P CB 0.431 32.121 31.700 -0.015 0.000 0.807 115 V N 4.604 124.501 119.914 -0.029 0.000 2.709 115 V HA 0.393 4.516 4.120 0.005 0.000 0.308 115 V C -0.249 175.722 176.094 -0.206 0.000 1.062 115 V CA -0.612 61.633 62.300 -0.091 0.000 0.901 115 V CB 2.634 34.416 31.823 -0.067 0.000 1.003 115 V HN 0.168 nan 8.190 nan 0.000 0.425 116 V N 2.989 122.711 119.914 -0.319 0.000 2.531 116 V HA 0.782 4.904 4.120 0.005 0.000 0.301 116 V C 0.457 176.113 176.094 -0.730 0.000 1.034 116 V CA -0.334 61.695 62.300 -0.452 0.000 0.865 116 V CB 2.036 33.663 31.823 -0.326 0.000 0.995 116 V HN 0.980 nan 8.190 nan 0.000 0.424 117 G N 3.167 111.147 108.800 -1.368 0.000 2.356 117 G HA2 0.594 4.556 3.960 0.005 0.000 0.322 117 G HA3 0.594 4.556 3.960 0.005 0.000 0.322 117 G C -1.002 173.297 174.900 -1.000 0.000 1.125 117 G CA -0.442 43.618 45.100 -1.734 0.000 0.885 117 G HN 0.546 nan 8.290 nan 0.000 0.467 118 V N 2.701 122.290 119.914 -0.542 0.000 2.347 118 V HA 0.424 4.547 4.120 0.005 0.000 0.280 118 V C -0.133 175.824 176.094 -0.229 0.000 1.021 118 V CA -0.558 61.543 62.300 -0.331 0.000 0.847 118 V CB 1.122 32.801 31.823 -0.240 0.000 0.990 118 V HN 0.514 nan 8.190 nan 0.000 0.444 119 V N 4.032 123.803 119.914 -0.237 0.000 2.680 119 V HA 0.632 4.755 4.120 0.005 0.000 0.309 119 V C -0.352 175.658 176.094 -0.140 0.000 1.052 119 V CA -0.642 61.532 62.300 -0.211 0.000 0.908 119 V CB 2.226 33.776 31.823 -0.456 0.000 1.001 119 V HN 0.856 nan 8.190 nan 0.000 0.431 120 N N 3.228 121.882 118.700 -0.077 0.000 2.701 120 N HA 0.316 5.059 4.740 0.005 0.000 0.258 120 N C -1.297 174.207 175.510 -0.010 0.000 1.262 120 N CA -0.361 52.664 53.050 -0.042 0.000 0.780 120 N CB 1.049 39.519 38.487 -0.029 0.000 1.380 120 N HN 0.944 nan 8.380 nan 0.000 0.548 121 N N 0.429 119.132 118.700 0.004 0.000 2.831 121 N HA 0.556 5.299 4.740 0.005 0.000 0.276 121 N C 0.365 175.891 175.510 0.027 0.000 1.416 121 N CA -0.439 52.629 53.050 0.030 0.000 0.799 121 N CB 0.423 38.955 38.487 0.075 0.000 1.554 121 N HN 0.039 nan 8.380 nan 0.000 0.541 122 A N -0.946 121.889 122.820 0.026 0.000 2.119 122 A HA -0.059 4.264 4.320 0.005 0.000 0.217 122 A C 1.385 178.986 177.584 0.028 0.000 1.153 122 A CA 1.601 53.649 52.037 0.018 0.000 0.692 122 A CB -0.917 18.088 19.000 0.008 0.000 0.799 122 A HN 0.802 nan 8.150 nan 0.000 0.458 123 D N -0.456 119.974 120.400 0.049 0.000 2.149 123 D HA -0.085 4.557 4.640 0.005 0.000 0.206 123 D C 1.588 177.926 176.300 0.064 0.000 0.967 123 D CA 2.069 56.103 54.000 0.057 0.000 0.848 123 D CB 0.141 40.987 40.800 0.077 0.000 0.998 123 D HN 0.400 nan 8.370 nan 0.000 0.474 124 V N -3.445 116.519 119.914 0.084 0.000 3.477 124 V HA 0.620 4.742 4.120 0.005 0.000 0.297 124 V C 1.126 177.236 176.094 0.028 0.000 1.433 124 V CA 0.380 62.722 62.300 0.070 0.000 1.052 124 V CB -0.108 31.791 31.823 0.126 0.000 0.895 124 V HN 0.319 nan 8.190 nan 0.000 0.438 125 G N 1.874 110.685 108.800 0.017 0.000 2.539 125 G HA2 -0.279 3.684 3.960 0.005 0.000 0.256 125 G HA3 -0.279 3.684 3.960 0.005 0.000 0.256 125 G C -0.136 174.748 174.900 -0.026 0.000 1.233 125 G CA 0.192 45.291 45.100 -0.003 0.000 0.936 125 G HN 0.703 nan 8.290 nan 0.000 0.571 126 R N 0.151 120.632 120.500 -0.033 0.000 2.210 126 R HA 0.603 4.945 4.340 0.005 0.000 0.338 126 R C 0.244 176.502 176.300 -0.068 0.000 1.062 126 R CA -0.009 56.058 56.100 -0.055 0.000 0.902 126 R CB 0.565 30.838 30.300 -0.045 0.000 1.050 126 R HN 0.684 nan 8.270 nan 0.000 0.461 127 L N 2.660 123.819 121.223 -0.107 0.000 2.469 127 L HA 0.586 4.928 4.340 0.005 0.000 0.256 127 L C -1.529 175.242 176.870 -0.165 0.000 1.006 127 L CA -1.023 53.750 54.840 -0.113 0.000 0.832 127 L CB 2.025 44.029 42.059 -0.092 0.000 1.421 127 L HN 0.399 nan 8.230 nan 0.000 0.410 128 I N 3.206 123.692 120.570 -0.139 0.000 2.474 128 I HA 0.409 4.582 4.170 0.005 0.000 0.294 128 I C -0.656 175.396 176.117 -0.109 0.000 1.005 128 I CA -0.358 60.821 61.300 -0.202 0.000 1.113 128 I CB 1.550 39.439 38.000 -0.185 0.000 1.289 128 I HN 0.528 nan 8.210 nan 0.000 0.436 129 F N 3.330 123.172 119.950 -0.180 0.000 2.495 129 F HA 0.793 5.323 4.527 0.004 0.000 0.327 129 F C -0.026 175.703 175.800 -0.118 0.000 1.103 129 F CA -1.006 56.925 58.000 -0.115 0.000 0.949 129 F CB 1.477 40.438 39.000 -0.064 0.000 1.142 129 F HN 0.415 nan 8.300 nan 0.000 0.457 130 S N 1.762 117.540 115.700 0.131 0.000 2.536 130 S HA 1.005 5.478 4.470 0.005 0.000 0.298 130 S C -0.483 174.181 174.600 0.107 0.000 1.083 130 S CA -0.077 58.140 58.200 0.028 0.000 0.995 130 S CB 1.515 64.699 63.200 -0.027 0.000 1.058 130 S HN 1.500 nan 8.310 nan 0.000 0.488 131 G N 1.087 109.926 108.800 0.065 0.000 2.793 131 G HA2 0.708 4.671 3.960 0.005 0.000 0.248 131 G HA3 0.708 4.671 3.960 0.005 0.000 0.248 131 G C -1.813 173.118 174.900 0.053 0.000 1.198 131 G CA -0.725 44.425 45.100 0.084 0.000 0.865 131 G HN 1.003 nan 8.290 nan 0.000 0.534 132 E N -1.069 119.177 120.200 0.077 0.000 2.390 132 E HA 0.617 4.969 4.350 0.005 0.000 0.277 132 E C -0.462 176.193 176.600 0.092 0.000 0.939 132 E CA -0.989 55.452 56.400 0.068 0.000 0.769 132 E CB 2.021 31.744 29.700 0.039 0.000 1.251 132 E HN 0.893 nan 8.360 nan 0.000 0.450 133 A N 2.151 125.045 122.820 0.123 0.000 2.548 133 A HA 0.047 4.370 4.320 0.005 0.000 0.247 133 A C 0.675 178.268 177.584 0.015 0.000 1.067 133 A CA -0.280 51.835 52.037 0.130 0.000 0.757 133 A CB 0.037 19.239 19.000 0.337 0.000 0.996 133 A HN 0.698 nan 8.150 nan 0.000 0.504 134 L N 3.092 124.283 121.223 -0.054 0.000 2.156 134 L HA 0.091 4.434 4.340 0.005 0.000 0.208 134 L C 1.338 178.183 176.870 -0.042 0.000 1.095 134 L CA 2.457 57.264 54.840 -0.054 0.000 0.770 134 L CB -0.295 41.709 42.059 -0.093 0.000 0.914 134 L HN 0.955 nan 8.230 nan 0.000 0.439 135 T N -4.928 109.622 114.554 -0.007 0.000 2.841 135 T HA 0.372 4.724 4.350 0.005 0.000 0.296 135 T C -0.620 174.108 174.700 0.047 0.000 1.166 135 T CA -0.756 61.357 62.100 0.021 0.000 1.007 135 T CB 0.453 69.382 68.868 0.102 0.000 1.253 135 T HN -0.041 nan 8.240 nan 0.000 0.511 136 Y N 0.965 121.346 120.300 0.136 0.000 2.480 136 Y HA 0.567 5.119 4.550 0.004 0.000 0.338 136 Y C 0.711 176.712 175.900 0.169 0.000 1.220 136 Y CA 0.176 58.360 58.100 0.140 0.000 1.430 136 Y CB 0.706 39.219 38.460 0.089 0.000 1.311 136 Y HN 0.762 nan 8.280 nan 0.000 0.575 137 K N 2.059 122.634 120.400 0.292 0.000 2.501 137 K HA 0.315 4.638 4.320 0.005 0.000 0.252 137 K C -2.248 174.427 176.600 0.124 0.000 0.934 137 K CA -0.654 55.767 56.287 0.223 0.000 0.797 137 K CB 1.583 34.251 32.500 0.279 0.000 1.270 137 K HN 0.548 nan 8.250 nan 0.000 0.431 138 D N 4.991 125.451 120.400 0.101 0.000 2.505 138 D HA 0.190 4.833 4.640 0.005 0.000 0.250 138 D C 1.104 177.432 176.300 0.047 0.000 1.164 138 D CA -0.506 53.528 54.000 0.056 0.000 0.870 138 D CB 1.058 41.890 40.800 0.053 0.000 1.160 138 D HN 0.705 nan 8.370 nan 0.000 0.549 139 I N 0.739 121.323 120.570 0.023 0.000 2.700 139 I HA -0.068 4.105 4.170 0.005 0.000 0.261 139 I C 0.332 176.466 176.117 0.028 0.000 1.219 139 I CA 0.076 61.397 61.300 0.035 0.000 1.463 139 I CB -0.089 37.931 38.000 0.034 0.000 1.092 139 I HN 0.165 nan 8.210 nan 0.000 0.452 140 V N 1.577 121.499 119.914 0.013 0.000 5.998 140 V HA -0.242 3.880 4.120 0.005 0.000 0.253 140 V C 0.735 176.832 176.094 0.005 0.000 0.630 140 V CA 0.344 62.650 62.300 0.010 0.000 0.750 140 V CB -2.687 29.150 31.823 0.023 0.000 0.744 140 V HN 0.499 nan 8.190 nan 0.000 0.481 150 G N 1.110 109.965 108.800 0.091 0.000 2.186 150 G HA2 -0.236 3.727 3.960 0.005 0.000 0.266 150 G HA3 -0.236 3.727 3.960 0.005 0.000 0.266 150 G C -0.173 174.826 174.900 0.164 0.000 0.982 150 G CA 0.799 45.967 45.100 0.113 0.000 0.670 150 G HN 0.537 nan 8.290 nan 0.000 0.533 151 L N -1.359 119.965 121.223 0.170 0.000 2.370 151 L HA 0.845 5.188 4.340 0.005 0.000 0.266 151 L C -0.723 176.337 176.870 0.317 0.000 1.002 151 L CA -1.347 53.630 54.840 0.230 0.000 0.818 151 L CB 2.087 44.188 42.059 0.070 0.000 1.325 151 L HN 0.042 nan 8.230 nan 0.000 0.418 152 F N 2.088 122.154 119.950 0.193 0.000 2.617 152 F HA 0.771 5.303 4.527 0.008 0.000 0.325 152 F C -0.524 175.362 175.800 0.143 0.000 1.179 152 F CA -0.837 57.274 58.000 0.186 0.000 0.965 152 F CB 1.273 40.418 39.000 0.241 0.000 1.232 152 F HN 0.482 nan 8.300 nan 0.000 0.461 153 A N 5.367 127.944 122.820 -0.404 0.000 2.295 153 A HA 0.830 5.152 4.320 0.005 0.000 0.318 153 A C -1.829 175.303 177.584 -0.753 0.000 1.134 153 A CA -0.297 51.370 52.037 -0.617 0.000 0.827 153 A CB 0.586 19.410 19.000 -0.295 0.000 1.136 153 A HN 0.955 nan 8.150 nan 0.000 0.493 154 Y N -1.694 118.423 120.300 -0.304 0.000 2.624 154 Y HA 0.627 5.178 4.550 0.002 0.000 0.334 154 Y C -0.712 175.137 175.900 -0.086 0.000 1.155 154 Y CA -1.493 56.468 58.100 -0.233 0.000 1.046 154 Y CB 0.881 39.195 38.460 -0.242 0.000 1.316 154 Y HN 0.552 nan 8.280 nan 0.000 0.457 155 K N 1.546 122.031 120.400 0.142 0.000 2.205 155 K HA 0.880 5.203 4.320 0.005 0.000 0.279 155 K C -0.816 175.884 176.600 0.166 0.000 1.027 155 K CA -0.359 55.986 56.287 0.097 0.000 0.932 155 K CB 1.428 33.958 32.500 0.050 0.000 1.032 155 K HN 0.946 nan 8.250 nan 0.000 0.466 156 A N 1.203 124.094 122.820 0.119 0.000 2.571 156 A HA 0.557 4.880 4.320 0.005 0.000 0.296 156 A C -1.773 175.791 177.584 -0.032 0.000 1.005 156 A CA -0.829 51.263 52.037 0.091 0.000 0.682 156 A CB 0.829 19.937 19.000 0.179 0.000 1.292 156 A HN 0.646 nan 8.150 nan 0.000 0.420 157 A N 1.480 124.265 122.820 -0.057 0.000 2.316 157 A HA 0.693 5.016 4.320 0.005 0.000 0.311 157 A C 0.459 177.905 177.584 -0.230 0.000 1.339 157 A CA 0.543 52.522 52.037 -0.098 0.000 0.960 157 A CB -0.724 18.260 19.000 -0.027 0.000 1.152 157 A HN 2.077 nan 8.150 nan 0.000 0.547 158 T N 0.595 114.942 114.554 -0.346 0.000 2.924 158 T HA 0.819 5.171 4.350 0.005 0.000 0.291 158 T C -0.221 174.063 174.700 -0.694 0.000 1.045 158 T CA -0.895 60.829 62.100 -0.627 0.000 1.015 158 T CB 1.549 70.038 68.868 -0.632 0.000 1.103 158 T HN 0.668 nan 8.240 nan 0.000 0.496 159 R N -0.071 119.661 120.500 -1.280 0.000 2.888 159 R HA 0.748 5.091 4.340 0.005 0.000 0.266 159 R C -0.529 175.448 176.300 -0.538 0.000 1.020 159 R CA -1.183 54.441 56.100 -0.794 0.000 0.963 159 R CB 1.932 31.784 30.300 -0.747 0.000 1.197 159 R HN 0.904 nan 8.270 nan 0.000 0.481 160 A N 0.541 123.216 122.820 -0.242 0.000 2.491 160 A HA 0.451 4.773 4.320 0.005 0.000 0.261 160 A C 1.033 178.599 177.584 -0.030 0.000 1.101 160 A CA 1.052 53.042 52.037 -0.079 0.000 0.772 160 A CB -0.433 18.544 19.000 -0.039 0.000 1.043 160 A HN 0.936 nan 8.150 nan 0.000 0.501 161 G N 0.871 109.722 108.800 0.085 0.000 2.296 161 G HA2 -0.193 3.770 3.960 0.005 0.000 0.188 161 G HA3 -0.193 3.770 3.960 0.005 0.000 0.188 161 G C 0.530 175.624 174.900 0.324 0.000 1.000 161 G CA 0.351 45.548 45.100 0.163 0.000 0.672 161 G HN 0.593 nan 8.290 nan 0.000 0.483 162 Y N 1.510 121.873 120.300 0.104 0.000 2.544 162 Y HA 0.617 5.170 4.550 0.004 0.000 0.286 162 Y C 2.151 178.217 175.900 0.278 0.000 1.141 162 Y CA -0.231 57.937 58.100 0.112 0.000 1.299 162 Y CB -0.531 37.866 38.460 -0.106 0.000 1.030 162 Y HN 0.508 nan 8.280 nan 0.000 0.543 163 A N -0.066 123.048 122.820 0.490 0.000 2.540 163 A HA 0.390 4.713 4.320 0.005 0.000 0.239 163 A C 1.694 179.432 177.584 0.256 0.000 1.061 163 A CA 1.146 53.412 52.037 0.381 0.000 0.758 163 A CB -0.598 18.579 19.000 0.295 0.000 0.991 163 A HN 0.822 nan 8.150 nan 0.000 0.502 164 G N 1.403 110.334 108.800 0.218 0.000 2.258 164 G HA2 -0.014 3.948 3.960 0.005 0.000 0.233 164 G HA3 -0.014 3.948 3.960 0.005 0.000 0.233 164 G C 0.964 175.951 174.900 0.145 0.000 1.006 164 G CA 0.376 45.565 45.100 0.149 0.000 0.620 164 G HN 2.056 nan 8.290 nan 0.000 0.511 165 G N 0.773 109.681 108.800 0.179 0.000 2.442 165 G HA2 0.651 4.613 3.960 0.005 0.000 0.249 165 G HA3 0.651 4.613 3.960 0.005 0.000 0.249 165 G C 0.528 175.480 174.900 0.086 0.000 1.263 165 G CA 0.883 46.045 45.100 0.104 0.000 0.846 165 G HN 1.567 nan 8.290 nan 0.000 0.555 166 A N 1.264 124.081 122.820 -0.005 0.000 2.425 166 A HA 0.505 4.827 4.320 0.005 0.000 0.249 166 A C 0.072 177.567 177.584 -0.149 0.000 1.084 166 A CA -0.190 51.817 52.037 -0.050 0.000 0.781 166 A CB 0.710 19.650 19.000 -0.101 0.000 1.019 166 A HN 0.814 nan 8.150 nan 0.000 0.490 167 V N 4.182 124.023 119.914 -0.122 0.000 2.384 167 V HA 0.348 4.471 4.120 0.005 0.000 0.287 167 V C -0.151 175.778 176.094 -0.275 0.000 1.020 167 V CA -0.229 61.947 62.300 -0.208 0.000 0.850 167 V CB 1.065 32.865 31.823 -0.039 0.000 0.987 167 V HN 0.720 nan 8.190 nan 0.000 0.436 168 L N 4.586 125.599 121.223 -0.351 0.000 2.317 168 L HA 0.935 5.278 4.340 0.005 0.000 0.281 168 L C 0.262 176.898 176.870 -0.390 0.000 1.024 168 L CA -0.315 54.277 54.840 -0.413 0.000 0.810 168 L CB 1.621 43.471 42.059 -0.347 0.000 1.240 168 L HN 0.726 nan 8.230 nan 0.000 0.427 169 A N 2.888 125.354 122.820 -0.591 0.000 2.475 169 A HA 0.824 5.146 4.320 0.005 0.000 0.281 169 A C -1.199 176.201 177.584 -0.307 0.000 1.263 169 A CA -0.767 51.027 52.037 -0.405 0.000 0.776 169 A CB 1.683 20.420 19.000 -0.438 0.000 1.347 169 A HN 0.524 nan 8.150 nan 0.000 0.443 170 K N 1.639 121.999 120.400 -0.066 0.000 2.293 170 K HA 0.302 4.625 4.320 0.005 0.000 0.267 170 K C -1.512 175.208 176.600 0.200 0.000 1.010 170 K CA -0.209 56.123 56.287 0.073 0.000 0.875 170 K CB 1.476 34.002 32.500 0.043 0.000 1.106 170 K HN 0.660 nan 8.250 nan 0.000 0.450 171 D N 2.565 123.146 120.400 0.302 0.000 2.781 171 D HA 0.291 4.933 4.640 0.005 0.000 0.254 171 D C 0.752 177.099 176.300 0.078 0.000 1.213 171 D CA 0.326 54.429 54.000 0.173 0.000 0.994 171 D CB 0.008 40.799 40.800 -0.016 0.000 1.019 171 D HN 0.793 nan 8.370 nan 0.000 0.514 172 G N 1.402 110.247 108.800 0.075 0.000 2.545 172 G HA2 -0.163 3.800 3.960 0.005 0.000 0.240 172 G HA3 -0.163 3.800 3.960 0.005 0.000 0.240 172 G C 0.822 175.751 174.900 0.049 0.000 1.172 172 G CA 0.055 45.185 45.100 0.050 0.000 0.949 172 G HN 0.844 nan 8.290 nan 0.000 0.574 173 A N 0.531 123.373 122.820 0.036 0.000 2.307 173 A HA 0.602 4.925 4.320 0.005 0.000 0.218 173 A C 1.072 178.678 177.584 0.037 0.000 1.228 173 A CA 1.933 53.988 52.037 0.031 0.000 0.857 173 A CB -1.110 17.903 19.000 0.020 0.000 0.897 173 A HN 2.084 nan 8.150 nan 0.000 0.495 174 D N -0.318 120.116 120.400 0.056 0.000 2.198 174 D HA 0.530 5.173 4.640 0.005 0.000 0.245 174 D C -0.317 176.066 176.300 0.139 0.000 1.079 174 D CA -0.112 53.935 54.000 0.078 0.000 0.854 174 D CB 0.754 41.591 40.800 0.062 0.000 1.148 174 D HN 0.145 nan 8.370 nan 0.000 0.456 175 T N 1.399 116.021 114.554 0.114 0.000 2.771 175 T HA 0.655 5.008 4.350 0.005 0.000 0.281 175 T C -0.505 174.287 174.700 0.152 0.000 0.982 175 T CA -0.246 61.901 62.100 0.078 0.000 0.978 175 T CB 0.064 68.919 68.868 -0.021 0.000 0.930 175 T HN 0.525 nan 8.240 nan 0.000 0.447 176 F N 0.667 120.569 119.950 -0.081 0.000 2.664 176 F HA 0.779 5.308 4.527 0.005 0.000 0.317 176 F C -1.334 174.352 175.800 -0.190 0.000 1.108 176 F CA -1.803 56.135 58.000 -0.103 0.000 0.957 176 F CB 0.971 39.925 39.000 -0.078 0.000 1.365 176 F HN 0.305 nan 8.300 nan 0.000 0.475 177 I N 2.598 122.981 120.570 -0.312 0.000 2.312 177 I HA 0.185 4.358 4.170 0.005 0.000 0.291 177 I C 0.544 176.439 176.117 -0.369 0.000 1.031 177 I CA -0.656 60.301 61.300 -0.571 0.000 1.293 177 I CB 1.468 38.846 38.000 -1.037 0.000 1.403 177 I HN 0.646 nan 8.210 nan 0.000 0.484 178 V N 5.619 125.305 119.914 -0.380 0.000 2.407 178 V HA 0.144 4.267 4.120 0.005 0.000 0.245 178 V C 1.220 177.405 176.094 0.153 0.000 1.041 178 V CA 1.544 63.809 62.300 -0.058 0.000 1.040 178 V CB -0.801 30.949 31.823 -0.121 0.000 0.671 178 V HN 1.056 nan 8.190 nan 0.000 0.455 179 G N -0.409 108.466 108.800 0.125 0.000 2.452 179 G HA2 0.391 4.354 3.960 0.005 0.000 0.224 179 G HA3 0.391 4.354 3.960 0.005 0.000 0.224 179 G C -0.687 174.325 174.900 0.187 0.000 1.208 179 G CA 0.149 45.388 45.100 0.232 0.000 0.946 179 G HN 0.355 nan 8.290 nan 0.000 0.481 180 T N -2.309 112.366 114.554 0.202 0.000 2.841 180 T HA 0.592 4.944 4.350 0.005 0.000 0.283 180 T C -0.249 174.586 174.700 0.226 0.000 1.000 180 T CA -0.428 61.789 62.100 0.195 0.000 0.977 180 T CB 1.777 70.747 68.868 0.169 0.000 0.979 180 T HN 0.946 nan 8.240 nan 0.000 0.446 181 H N 1.665 120.846 119.070 0.184 0.000 3.064 181 H HA 0.258 4.816 4.556 0.003 0.000 0.329 181 H C 0.733 176.105 175.328 0.072 0.000 1.020 181 H CA 0.902 57.071 56.048 0.202 0.000 1.402 181 H CB 0.653 30.601 29.762 0.310 0.000 1.379 181 H HN 0.640 nan 8.280 nan 0.000 0.594 182 S N 2.394 117.661 115.700 -0.722 0.000 2.748 182 S HA 0.557 5.030 4.470 0.005 0.000 0.241 182 S C -0.242 173.920 174.600 -0.730 0.000 1.064 182 S CA 0.295 58.161 58.200 -0.557 0.000 0.892 182 S CB 0.509 63.353 63.200 -0.594 0.000 0.810 182 S HN 0.908 nan 8.310 nan 0.000 0.555 183 A N -0.404 121.704 122.820 -1.188 0.000 2.564 183 A HA 0.793 5.116 4.320 0.005 0.000 0.291 183 A C -0.667 176.690 177.584 -0.378 0.000 1.102 183 A CA -0.139 51.539 52.037 -0.598 0.000 0.660 183 A CB 0.812 19.633 19.000 -0.299 0.000 1.283 183 A HN 0.798 nan 8.150 nan 0.000 0.430 184 G N -1.801 106.959 108.800 -0.065 0.000 2.338 184 G HA2 0.787 4.750 3.960 0.005 0.000 0.295 184 G HA3 0.787 4.750 3.960 0.005 0.000 0.295 184 G C -0.504 174.382 174.900 -0.024 0.000 1.461 184 G CA 0.436 45.541 45.100 0.007 0.000 0.817 184 G HN 2.378 nan 8.290 nan 0.000 0.556 185 G N -0.895 107.882 108.800 -0.038 0.000 2.519 185 G HA2 0.531 4.493 3.960 0.005 0.000 0.292 185 G HA3 0.531 4.493 3.960 0.005 0.000 0.292 185 G C -0.240 174.630 174.900 -0.050 0.000 1.507 185 G CA 0.123 45.189 45.100 -0.056 0.000 0.806 185 G HN 1.459 nan 8.290 nan 0.000 0.523 186 N N -0.737 117.931 118.700 -0.053 0.000 2.716 186 N HA -0.205 4.538 4.740 0.005 0.000 0.250 186 N C 1.540 177.028 175.510 -0.036 0.000 1.033 186 N CA 2.803 55.828 53.050 -0.042 0.000 0.727 186 N CB -1.003 37.464 38.487 -0.033 0.000 0.950 186 N HN 2.384 nan 8.380 nan 0.000 0.541 187 G N -3.295 105.479 108.800 -0.042 0.000 2.195 187 G HA2 -0.216 3.747 3.960 0.005 0.000 0.246 187 G HA3 -0.216 3.747 3.960 0.005 0.000 0.246 187 G C 0.046 174.937 174.900 -0.015 0.000 0.984 187 G CA 0.811 45.895 45.100 -0.027 0.000 0.633 187 G HN 1.385 nan 8.290 nan 0.000 0.525 188 V N -2.443 117.455 119.914 -0.027 0.000 3.102 188 V HA 1.091 5.214 4.120 0.005 0.000 0.312 188 V C 0.291 176.354 176.094 -0.052 0.000 1.135 188 V CA 0.215 62.493 62.300 -0.038 0.000 1.022 188 V CB 1.854 33.643 31.823 -0.057 0.000 1.056 188 V HN 1.863 nan 8.190 nan 0.000 0.436 189 G N 0.763 109.466 108.800 -0.163 0.000 2.548 189 G HA2 0.741 4.703 3.960 0.005 0.000 0.301 189 G HA3 0.741 4.703 3.960 0.005 0.000 0.301 189 G C -1.797 172.714 174.900 -0.647 0.000 1.349 189 G CA -0.090 44.899 45.100 -0.186 0.000 0.792 189 G HN 2.198 nan 8.290 nan 0.000 0.481 190 Y N -2.046 117.889 120.300 -0.608 0.000 2.609 190 Y HA 0.719 5.270 4.550 0.002 0.000 0.336 190 Y C -0.065 175.778 175.900 -0.095 0.000 1.129 190 Y CA -1.573 56.158 58.100 -0.616 0.000 1.040 190 Y CB 0.894 39.151 38.460 -0.339 0.000 1.310 190 Y HN 1.164 nan 8.280 nan 0.000 0.460 191 C N -0.121 119.307 119.300 0.212 0.000 2.771 191 C HA 0.881 5.344 4.460 0.005 0.000 0.333 191 C C -0.501 174.685 174.990 0.328 0.000 1.267 191 C CA -0.856 58.309 59.018 0.246 0.000 1.721 191 C CB 1.431 29.453 27.740 0.470 0.000 2.222 191 C HN 0.898 nan 8.230 nan 0.000 0.485 192 S N 0.836 116.682 115.700 0.244 0.000 2.422 192 S HA 0.381 4.853 4.470 0.005 0.000 0.298 192 S C -0.011 174.717 174.600 0.214 0.000 1.118 192 S CA -0.313 58.033 58.200 0.244 0.000 1.083 192 S CB -0.045 63.273 63.200 0.197 0.000 0.971 192 S HN 0.878 nan 8.310 nan 0.000 0.478 193 C N 3.810 123.238 119.300 0.214 0.000 2.648 193 C HA 0.311 4.773 4.460 0.005 0.000 0.419 193 C C 0.595 175.646 174.990 0.102 0.000 1.352 193 C CA -0.675 58.454 59.018 0.185 0.000 1.816 193 C CB -1.010 26.834 27.740 0.174 0.000 2.598 193 C HN 0.612 nan 8.230 nan 0.000 0.598 194 V N 4.732 124.727 119.914 0.135 0.000 2.409 194 V HA 0.336 4.459 4.120 0.005 0.000 0.290 194 V C 0.344 176.495 176.094 0.096 0.000 1.017 194 V CA -0.228 62.075 62.300 0.006 0.000 0.841 194 V CB 1.512 33.318 31.823 -0.029 0.000 1.003 194 V HN 1.044 nan 8.190 nan 0.000 0.426 195 S N 3.855 119.551 115.700 -0.007 0.000 2.593 195 S HA 0.201 4.674 4.470 0.005 0.000 0.269 195 S C 1.298 175.891 174.600 -0.012 0.000 1.334 195 S CA 0.183 58.402 58.200 0.031 0.000 1.015 195 S CB 1.732 64.930 63.200 -0.003 0.000 0.912 195 S HN 0.590 nan 8.310 nan 0.000 0.541 196 R N 1.678 122.203 120.500 0.042 0.000 2.081 196 R HA -0.039 4.304 4.340 0.005 0.000 0.235 196 R C 1.595 177.865 176.300 -0.049 0.000 1.131 196 R CA 1.567 57.673 56.100 0.009 0.000 0.960 196 R CB -1.781 28.551 30.300 0.053 0.000 0.856 196 R HN 1.029 nan 8.270 nan 0.000 0.436 200 Q N 1.145 120.895 119.800 -0.083 0.000 2.119 200 Q HA -0.076 4.267 4.340 0.005 0.000 0.201 200 Q C 1.490 177.442 176.000 -0.080 0.000 0.972 200 Q CA 2.102 57.830 55.803 -0.126 0.000 0.847 200 Q CB -0.426 28.250 28.738 -0.103 0.000 0.903 200 Q HN 0.184 nan 8.270 nan 0.000 0.433 204 A N 1.673 124.423 122.820 -0.116 0.000 1.883 204 A HA -0.142 4.181 4.320 0.005 0.000 0.217 204 A C 1.144 178.701 177.584 -0.046 0.000 1.186 204 A CA 1.779 53.770 52.037 -0.077 0.000 0.624 204 A CB -1.025 17.949 19.000 -0.044 0.000 0.822 204 A HN 0.595 nan 8.150 nan 0.000 0.444 205 H N 0.000 118.999 119.070 -0.118 0.000 2.539 205 H HA 0.000 4.559 4.556 0.005 0.000 0.296 205 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 205 H CB 0.000 29.662 29.762 -0.166 0.000 1.292 205 H HN 0.000 nan 8.280 nan 0.000 0.496