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 3fhz_1_C DATA FIRST_RESID 11 DATA SEQUENCE GPEVAANRAG RQARIVAILS SAQVRSQNEL AALLAAEGIE VTQATLSRDL DATA SEQUENCE EELGAVKLRG ADGGTGIYVV PEDGSPVRGV SGGTDRMARL LGELLVSTDD DATA SEQUENCE SGNLAVLRTP PGAAHYLASA IDRAALPQVV GTIAGDDTIL VVAREPTTGA DATA SEQUENCE QLAGMFENLR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.893 3.960 -0.111 0.000 0.244 11 G C 0.000 174.897 174.900 -0.005 0.000 0.946 11 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 12 P HA 0.310 nan 4.420 nan 0.000 0.271 12 P C -0.685 176.611 177.300 -0.007 0.000 1.220 12 P CA -0.118 62.977 63.100 -0.007 0.000 0.768 12 P CB 1.662 33.357 31.700 -0.008 0.000 0.848 13 E N 2.516 122.712 120.200 -0.008 0.000 1.996 13 E HA 0.240 4.524 4.350 -0.111 0.000 0.280 13 E C 0.020 176.615 176.600 -0.008 0.000 1.092 13 E CA -0.668 55.727 56.400 -0.007 0.000 0.862 13 E CB 0.540 30.236 29.700 -0.007 0.000 1.066 13 E HN 0.243 nan 8.360 nan 0.000 0.396 14 V N 2.744 122.653 119.914 -0.008 0.000 3.625 14 V HA 0.088 4.142 4.120 -0.111 0.000 0.302 14 V C 0.905 176.994 176.094 -0.008 0.000 1.112 14 V CA 0.314 62.609 62.300 -0.008 0.000 1.173 14 V CB 0.642 32.460 31.823 -0.008 0.000 1.096 14 V HN 0.800 nan 8.190 nan 0.000 0.486 15 A N 0.945 123.760 122.820 -0.008 0.000 2.242 15 A HA 0.791 5.045 4.320 -0.111 0.000 0.304 15 A C 0.448 178.028 177.584 -0.006 0.000 1.100 15 A CA -0.089 51.944 52.037 -0.008 0.000 0.860 15 A CB 0.837 19.832 19.000 -0.009 0.000 1.168 15 A HN 1.511 nan 8.150 nan 0.000 0.503 16 A N 1.275 124.092 122.820 -0.005 0.000 3.213 16 A HA 0.544 4.798 4.320 -0.111 0.000 0.308 16 A C -0.103 177.479 177.584 -0.002 0.000 1.177 16 A CA -0.298 51.737 52.037 -0.004 0.000 1.010 16 A CB -0.949 18.049 19.000 -0.003 0.000 1.092 16 A HN 0.957 nan 8.150 nan 0.000 0.583 17 N N -1.786 116.913 118.700 -0.002 0.000 3.344 17 N HA 0.288 4.961 4.740 -0.111 0.000 0.296 17 N C 0.443 175.955 175.510 0.002 0.000 1.571 17 N CA -0.926 52.125 53.050 0.001 0.000 0.844 17 N CB 0.226 38.715 38.487 0.003 0.000 1.718 17 N HN -0.016 nan 8.380 nan 0.000 0.589 18 R N -0.489 120.016 120.500 0.007 0.000 2.073 18 R HA 0.037 4.310 4.340 -0.111 0.000 0.234 18 R C 1.934 178.241 176.300 0.011 0.000 1.134 18 R CA 1.813 57.919 56.100 0.009 0.000 0.952 18 R CB -0.874 29.436 30.300 0.016 0.000 0.850 18 R HN 0.658 nan 8.270 nan 0.000 0.433 19 A N 1.238 124.067 122.820 0.015 0.000 1.896 19 A HA -0.209 4.044 4.320 -0.111 0.000 0.220 19 A C 2.455 180.041 177.584 0.003 0.000 1.206 19 A CA 2.218 54.263 52.037 0.013 0.000 0.647 19 A CB -1.528 17.474 19.000 0.004 0.000 0.828 19 A HN 0.511 nan 8.150 nan 0.000 0.455 20 G N -1.258 107.541 108.800 -0.002 0.000 2.404 20 G HA2 -0.220 3.673 3.960 -0.111 0.000 0.215 20 G HA3 -0.220 3.673 3.960 -0.111 0.000 0.215 20 G C 1.747 176.644 174.900 -0.005 0.000 1.174 20 G CA 1.065 46.162 45.100 -0.005 0.000 0.780 20 G HN 0.584 nan 8.290 nan 0.000 0.537 21 R N 0.080 120.577 120.500 -0.005 0.000 2.073 21 R HA -0.086 4.188 4.340 -0.111 0.000 0.234 21 R C 2.736 179.031 176.300 -0.009 0.000 1.134 21 R CA 1.806 57.901 56.100 -0.008 0.000 0.952 21 R CB -0.356 29.939 30.300 -0.009 0.000 0.850 21 R HN 0.440 nan 8.270 nan 0.000 0.433 22 Q N -0.306 119.491 119.800 -0.004 0.000 2.030 22 Q HA -0.166 4.107 4.340 -0.111 0.000 0.204 22 Q C 2.186 178.185 176.000 -0.002 0.000 0.986 22 Q CA 1.804 57.605 55.803 -0.003 0.000 0.843 22 Q CB -0.227 28.515 28.738 0.008 0.000 0.904 22 Q HN 0.466 nan 8.270 nan 0.000 0.420 23 A N 0.949 123.770 122.820 0.002 0.000 1.986 23 A HA -0.239 4.014 4.320 -0.111 0.000 0.220 23 A C 2.047 179.629 177.584 -0.003 0.000 1.171 23 A CA 1.748 53.786 52.037 0.001 0.000 0.640 23 A CB -0.393 18.607 19.000 -0.000 0.000 0.811 23 A HN 0.101 nan 8.150 nan 0.000 0.451 24 R N -0.092 120.405 120.500 -0.006 0.000 2.119 24 R HA 0.142 4.416 4.340 -0.111 0.000 0.222 24 R C 1.774 178.067 176.300 -0.012 0.000 1.088 24 R CA 1.131 57.226 56.100 -0.009 0.000 0.984 24 R CB -0.619 29.675 30.300 -0.010 0.000 0.884 24 R HN 0.601 nan 8.270 nan 0.000 0.447 25 I N -0.633 119.927 120.570 -0.017 0.000 2.113 25 I HA -0.280 3.823 4.170 -0.111 0.000 0.238 25 I C 2.196 178.300 176.117 -0.022 0.000 1.070 25 I CA 1.544 62.827 61.300 -0.028 0.000 1.332 25 I CB -0.569 37.406 38.000 -0.040 0.000 1.044 25 I HN 0.062 nan 8.210 nan 0.000 0.402 26 V N 1.208 121.115 119.914 -0.012 0.000 2.380 26 V HA -0.328 3.726 4.120 -0.111 0.000 0.251 26 V C 2.589 178.684 176.094 0.003 0.000 1.063 26 V CA 2.175 64.474 62.300 -0.001 0.000 1.055 26 V CB -0.571 31.256 31.823 0.007 0.000 0.657 26 V HN 0.445 nan 8.190 nan 0.000 0.455 27 A N 0.284 123.104 122.820 0.000 0.000 1.865 27 A HA -0.190 4.063 4.320 -0.111 0.000 0.217 27 A C 2.158 179.744 177.584 0.003 0.000 1.191 27 A CA 2.431 54.469 52.037 0.002 0.000 0.623 27 A CB -0.699 18.301 19.000 -0.001 0.000 0.826 27 A HN 0.634 nan 8.150 nan 0.000 0.444 28 I N -0.318 120.251 120.570 -0.001 0.000 2.113 28 I HA -0.259 3.845 4.170 -0.111 0.000 0.238 28 I C 2.319 178.442 176.117 0.010 0.000 1.070 28 I CA 1.296 62.596 61.300 0.001 0.000 1.332 28 I CB -0.526 37.470 38.000 -0.006 0.000 1.044 28 I HN 0.270 nan 8.210 nan 0.000 0.402 29 L N 0.146 121.374 121.223 0.009 0.000 2.263 29 L HA -0.235 4.038 4.340 -0.111 0.000 0.216 29 L C 2.669 179.562 176.870 0.038 0.000 1.111 29 L CA 1.240 56.098 54.840 0.031 0.000 0.773 29 L CB -0.605 41.471 42.059 0.029 0.000 0.906 29 L HN 0.304 nan 8.230 nan 0.000 0.439 30 S N -0.413 115.302 115.700 0.026 0.000 2.377 30 S HA -0.096 4.308 4.470 -0.111 0.000 0.223 30 S C 1.873 176.486 174.600 0.021 0.000 1.030 30 S CA 1.137 59.351 58.200 0.024 0.000 0.970 30 S CB 0.004 63.214 63.200 0.018 0.000 0.830 30 S HN 0.534 nan 8.310 nan 0.000 0.473 31 S N 0.224 115.935 115.700 0.017 0.000 2.582 31 S HA 0.760 5.164 4.470 -0.111 0.000 0.234 31 S C 0.107 174.716 174.600 0.016 0.000 0.961 31 S CA -0.056 58.153 58.200 0.014 0.000 0.953 31 S CB 0.418 63.624 63.200 0.010 0.000 0.800 31 S HN 0.647 nan 8.310 nan 0.000 0.471 32 A N 0.816 123.649 122.820 0.022 0.000 2.564 32 A HA 0.739 4.993 4.320 -0.111 0.000 0.288 32 A C -1.087 176.518 177.584 0.035 0.000 1.164 32 A CA -0.766 51.285 52.037 0.025 0.000 0.712 32 A CB 0.946 19.959 19.000 0.022 0.000 1.303 32 A HN 0.152 nan 8.150 nan 0.000 0.418 33 Q N 1.277 121.097 119.800 0.035 0.000 2.730 33 Q HA 0.341 4.615 4.340 -0.111 0.000 0.244 33 Q C -0.984 175.050 176.000 0.058 0.000 1.176 33 Q CA -0.126 55.701 55.803 0.041 0.000 1.024 33 Q CB 0.967 29.722 28.738 0.027 0.000 1.215 33 Q HN 0.443 nan 8.270 nan 0.000 0.542 34 V N 3.028 122.997 119.914 0.091 0.000 2.461 34 V HA 0.258 4.311 4.120 -0.111 0.000 0.275 34 V C 1.260 177.476 176.094 0.204 0.000 1.047 34 V CA -0.107 62.272 62.300 0.132 0.000 0.955 34 V CB 0.949 32.849 31.823 0.128 0.000 0.988 34 V HN 0.617 nan 8.190 nan 0.000 0.471 35 R N 2.092 122.686 120.500 0.156 0.000 2.535 35 R HA 0.353 4.626 4.340 -0.111 0.000 0.323 35 R C -0.002 176.387 176.300 0.148 0.000 0.979 35 R CA 0.066 56.229 56.100 0.105 0.000 1.120 35 R CB 0.744 31.065 30.300 0.036 0.000 1.306 35 R HN 0.669 nan 8.270 nan 0.000 0.540 36 S N -0.791 115.048 115.700 0.232 0.000 2.542 36 S HA 0.176 4.580 4.470 -0.111 0.000 0.276 36 S C 0.190 174.881 174.600 0.152 0.000 1.148 36 S CA -0.985 57.337 58.200 0.203 0.000 0.886 36 S CB 2.105 65.364 63.200 0.098 0.000 1.109 36 S HN 0.110 nan 8.310 nan 0.000 0.458 37 Q N 1.560 121.430 119.800 0.117 0.000 2.084 37 Q HA -0.166 4.107 4.340 -0.111 0.000 0.202 37 Q C 1.844 177.838 176.000 -0.010 0.000 0.978 37 Q CA 1.908 57.707 55.803 -0.007 0.000 0.844 37 Q CB -0.326 28.408 28.738 -0.006 0.000 0.898 37 Q HN 0.888 nan 8.270 nan 0.000 0.426 38 N N 0.649 119.358 118.700 0.016 0.000 2.289 38 N HA -0.234 4.440 4.740 -0.111 0.000 0.184 38 N C 1.480 176.994 175.510 0.007 0.000 1.016 38 N CA 1.404 54.459 53.050 0.008 0.000 0.872 38 N CB -0.382 38.113 38.487 0.014 0.000 0.973 38 N HN 0.367 nan 8.380 nan 0.000 0.433 39 E N 0.264 120.475 120.200 0.018 0.000 2.077 39 E HA -0.142 4.142 4.350 -0.111 0.000 0.193 39 E C 1.975 178.577 176.600 0.003 0.000 0.989 39 E CA 0.564 56.975 56.400 0.018 0.000 0.800 39 E CB -0.084 29.637 29.700 0.036 0.000 0.746 39 E HN 0.251 nan 8.360 nan 0.000 0.452 40 L N 1.046 122.261 121.223 -0.013 0.000 2.012 40 L HA -0.154 4.119 4.340 -0.111 0.000 0.210 40 L C 2.331 179.183 176.870 -0.030 0.000 1.073 40 L CA 2.284 57.102 54.840 -0.037 0.000 0.748 40 L CB -0.758 41.246 42.059 -0.091 0.000 0.891 40 L HN 0.200 nan 8.230 nan 0.000 0.431 41 A N -0.814 121.990 122.820 -0.027 0.000 2.024 41 A HA -0.149 4.104 4.320 -0.111 0.000 0.220 41 A C 2.390 179.967 177.584 -0.012 0.000 1.164 41 A CA 1.883 53.908 52.037 -0.020 0.000 0.643 41 A CB -1.031 17.959 19.000 -0.016 0.000 0.806 41 A HN 0.612 nan 8.150 nan 0.000 0.451 42 A N -0.537 122.279 122.820 -0.007 0.000 1.854 42 A HA 0.110 4.364 4.320 -0.111 0.000 0.214 42 A C 1.971 179.552 177.584 -0.004 0.000 1.192 42 A CA 1.397 53.432 52.037 -0.003 0.000 0.611 42 A CB -0.583 18.418 19.000 0.001 0.000 0.832 42 A HN 0.397 nan 8.150 nan 0.000 0.442 43 L N -0.146 121.075 121.223 -0.004 0.000 2.191 43 L HA -0.138 4.136 4.340 -0.111 0.000 0.212 43 L C 2.403 179.269 176.870 -0.007 0.000 1.103 43 L CA 1.030 55.868 54.840 -0.004 0.000 0.769 43 L CB -0.480 41.577 42.059 -0.003 0.000 0.908 43 L HN 0.352 nan 8.230 nan 0.000 0.438 44 L N -1.216 120.000 121.223 -0.011 0.000 2.044 44 L HA -0.154 4.119 4.340 -0.111 0.000 0.205 44 L C 2.724 179.588 176.870 -0.009 0.000 1.075 44 L CA 1.071 55.903 54.840 -0.012 0.000 0.747 44 L CB -0.707 41.341 42.059 -0.018 0.000 0.903 44 L HN 0.272 nan 8.230 nan 0.000 0.435 45 A N 0.190 123.006 122.820 -0.008 0.000 1.978 45 A HA -0.194 4.060 4.320 -0.111 0.000 0.220 45 A C 2.265 179.846 177.584 -0.004 0.000 1.170 45 A CA 1.595 53.628 52.037 -0.006 0.000 0.636 45 A CB -0.648 18.350 19.000 -0.004 0.000 0.810 45 A HN 0.414 nan 8.150 nan 0.000 0.448 46 A N -0.800 122.018 122.820 -0.004 0.000 2.264 46 A HA 0.068 4.321 4.320 -0.111 0.000 0.207 46 A C 1.120 178.702 177.584 -0.003 0.000 1.196 46 A CA 1.107 53.142 52.037 -0.003 0.000 0.778 46 A CB -0.378 18.621 19.000 -0.002 0.000 0.779 46 A HN 0.648 nan 8.150 nan 0.000 0.483 47 E N -1.949 118.248 120.200 -0.004 0.000 2.789 47 E HA 0.309 4.593 4.350 -0.111 0.000 0.217 47 E C 0.708 177.305 176.600 -0.005 0.000 0.970 47 E CA 0.120 56.518 56.400 -0.004 0.000 1.201 47 E CB 0.467 30.164 29.700 -0.005 0.000 1.069 47 E HN 0.615 nan 8.360 nan 0.000 0.499 48 G N 2.099 110.896 108.800 -0.004 0.000 2.147 48 G HA2 -0.222 3.672 3.960 -0.111 0.000 0.244 48 G HA3 -0.222 3.672 3.960 -0.111 0.000 0.244 48 G C 0.088 174.985 174.900 -0.005 0.000 1.005 48 G CA -0.061 45.036 45.100 -0.004 0.000 0.713 48 G HN 0.227 nan 8.290 nan 0.000 0.515 49 I N 1.769 122.335 120.570 -0.006 0.000 2.388 49 I HA 0.290 4.393 4.170 -0.111 0.000 0.281 49 I C 0.391 176.503 176.117 -0.008 0.000 1.046 49 I CA -0.854 60.442 61.300 -0.008 0.000 1.187 49 I CB 0.462 38.456 38.000 -0.009 0.000 1.351 49 I HN 0.503 nan 8.210 nan 0.000 0.472 50 E N 6.519 126.715 120.200 -0.007 0.000 2.109 50 E HA 0.630 4.913 4.350 -0.111 0.000 0.278 50 E C -0.727 175.869 176.600 -0.007 0.000 0.954 50 E CA -0.709 55.687 56.400 -0.007 0.000 0.779 50 E CB 1.974 31.672 29.700 -0.005 0.000 1.093 50 E HN 0.325 nan 8.360 nan 0.000 0.401 51 V N -0.356 119.552 119.914 -0.010 0.000 3.049 51 V HA 0.617 4.671 4.120 -0.111 0.000 0.309 51 V C 0.110 176.198 176.094 -0.011 0.000 1.148 51 V CA -0.814 61.480 62.300 -0.010 0.000 0.990 51 V CB 1.400 33.215 31.823 -0.013 0.000 1.039 51 V HN 0.783 nan 8.190 nan 0.000 0.430 52 T N -0.612 113.936 114.554 -0.009 0.000 2.882 52 T HA 0.231 4.514 4.350 -0.111 0.000 0.287 52 T C 0.851 175.545 174.700 -0.011 0.000 1.014 52 T CA 0.271 62.367 62.100 -0.008 0.000 1.049 52 T CB 1.420 70.286 68.868 -0.005 0.000 1.001 52 T HN 0.989 nan 8.240 nan 0.000 0.525 53 Q N 0.776 120.571 119.800 -0.009 0.000 2.291 53 Q HA -0.146 4.128 4.340 -0.111 0.000 0.206 53 Q C 2.163 178.157 176.000 -0.010 0.000 0.976 53 Q CA 1.759 57.555 55.803 -0.011 0.000 0.875 53 Q CB -0.862 27.874 28.738 -0.004 0.000 0.927 53 Q HN 0.913 nan 8.270 nan 0.000 0.450 54 A N 0.551 123.368 122.820 -0.006 0.000 1.865 54 A HA -0.216 4.038 4.320 -0.111 0.000 0.217 54 A C 2.312 179.892 177.584 -0.007 0.000 1.191 54 A CA 2.652 54.687 52.037 -0.004 0.000 0.623 54 A CB -1.197 17.802 19.000 -0.001 0.000 0.826 54 A HN 0.642 nan 8.150 nan 0.000 0.444 55 T N -0.861 113.688 114.554 -0.009 0.000 2.777 55 T HA -0.022 4.261 4.350 -0.111 0.000 0.266 55 T C 1.858 176.546 174.700 -0.020 0.000 1.040 55 T CA 1.229 63.322 62.100 -0.011 0.000 1.141 55 T CB -0.593 68.269 68.868 -0.010 0.000 0.868 55 T HN 0.274 nan 8.240 nan 0.000 0.444 56 L N 1.314 122.520 121.223 -0.029 0.000 2.081 56 L HA -0.158 4.115 4.340 -0.111 0.000 0.212 56 L C 3.122 179.958 176.870 -0.057 0.000 1.080 56 L CA 1.602 56.412 54.840 -0.051 0.000 0.754 56 L CB -0.757 41.265 42.059 -0.061 0.000 0.893 56 L HN 0.401 nan 8.230 nan 0.000 0.433 57 S N -0.170 115.509 115.700 -0.035 0.000 2.383 57 S HA -0.153 4.250 4.470 -0.111 0.000 0.227 57 S C 2.059 176.652 174.600 -0.012 0.000 1.026 57 S CA 1.019 59.208 58.200 -0.020 0.000 0.981 57 S CB -0.046 63.154 63.200 -0.000 0.000 0.818 57 S HN 0.371 nan 8.310 nan 0.000 0.472 58 R N 0.450 120.943 120.500 -0.011 0.000 2.148 58 R HA 0.010 4.283 4.340 -0.111 0.000 0.223 58 R C 1.740 178.035 176.300 -0.008 0.000 1.088 58 R CA 1.299 57.396 56.100 -0.005 0.000 0.985 58 R CB -0.321 29.977 30.300 -0.003 0.000 0.880 58 R HN 0.430 nan 8.270 nan 0.000 0.451 59 D N 1.115 121.504 120.400 -0.019 0.000 2.092 59 D HA -0.100 4.474 4.640 -0.111 0.000 0.203 59 D C 1.716 178.002 176.300 -0.024 0.000 0.978 59 D CA 1.112 55.100 54.000 -0.021 0.000 0.861 59 D CB -0.234 40.547 40.800 -0.031 0.000 1.005 59 D HN 0.072 nan 8.370 nan 0.000 0.450 60 L N 0.637 121.831 121.223 -0.050 0.000 2.642 60 L HA 0.040 4.313 4.340 -0.111 0.000 0.236 60 L C 1.653 178.521 176.870 -0.004 0.000 1.169 60 L CA 1.030 55.840 54.840 -0.051 0.000 0.851 60 L CB -1.392 40.580 42.059 -0.144 0.000 0.968 60 L HN 0.003 nan 8.230 nan 0.000 0.453 61 E N 0.658 120.859 120.200 0.002 0.000 2.190 61 E HA -0.168 4.116 4.350 -0.111 0.000 0.191 61 E C 2.041 178.651 176.600 0.017 0.000 0.978 61 E CA 1.058 57.469 56.400 0.020 0.000 0.839 61 E CB -0.383 29.327 29.700 0.018 0.000 0.787 61 E HN 0.639 nan 8.360 nan 0.000 0.473 62 E N -0.337 119.869 120.200 0.010 0.000 2.285 62 E HA -0.044 4.240 4.350 -0.111 0.000 0.194 62 E C 1.378 177.987 176.600 0.015 0.000 0.997 62 E CA 0.395 56.802 56.400 0.011 0.000 0.845 62 E CB 0.117 29.823 29.700 0.009 0.000 0.782 62 E HN 0.279 nan 8.360 nan 0.000 0.491 63 L N -0.349 120.882 121.223 0.013 0.000 2.478 63 L HA 0.154 4.428 4.340 -0.111 0.000 0.223 63 L C 1.522 178.407 176.870 0.026 0.000 1.140 63 L CA 1.224 56.074 54.840 0.018 0.000 0.842 63 L CB 0.127 42.191 42.059 0.009 0.000 0.953 63 L HN 0.305 nan 8.230 nan 0.000 0.452 64 G N -0.950 107.868 108.800 0.030 0.000 2.147 64 G HA2 -0.235 3.659 3.960 -0.111 0.000 0.244 64 G HA3 -0.235 3.659 3.960 -0.111 0.000 0.244 64 G C 0.505 175.438 174.900 0.055 0.000 1.005 64 G CA 0.088 45.210 45.100 0.037 0.000 0.713 64 G HN 0.636 nan 8.290 nan 0.000 0.515 65 A N -0.711 122.151 122.820 0.069 0.000 2.445 65 A HA 0.728 4.981 4.320 -0.111 0.000 0.242 65 A C 0.778 178.462 177.584 0.168 0.000 1.075 65 A CA 0.541 52.651 52.037 0.121 0.000 0.777 65 A CB 0.789 19.863 19.000 0.122 0.000 1.013 65 A HN 1.958 nan 8.150 nan 0.000 0.493 66 V N -0.151 119.861 119.914 0.163 0.000 2.823 66 V HA 0.625 4.678 4.120 -0.111 0.000 0.312 66 V C -0.173 175.903 176.094 -0.030 0.000 1.072 66 V CA -1.001 61.349 62.300 0.084 0.000 0.937 66 V CB 1.749 33.590 31.823 0.029 0.000 1.013 66 V HN 0.850 nan 8.190 nan 0.000 0.430 67 K N 3.411 123.678 120.400 -0.222 0.000 2.222 67 K HA 0.414 4.668 4.320 -0.111 0.000 0.243 67 K C -0.529 175.921 176.600 -0.249 0.000 1.160 67 K CA -0.654 55.325 56.287 -0.514 0.000 1.090 67 K CB 0.405 32.486 32.500 -0.698 0.000 1.694 67 K HN 0.771 nan 8.250 nan 0.000 0.361 68 L N 3.729 124.856 121.223 -0.160 0.000 2.416 68 L HA 0.154 4.427 4.340 -0.111 0.000 0.272 68 L C -0.106 176.709 176.870 -0.091 0.000 1.161 68 L CA 0.096 54.881 54.840 -0.092 0.000 0.845 68 L CB 0.626 42.655 42.059 -0.049 0.000 1.119 68 L HN 0.453 nan 8.230 nan 0.000 0.464 69 R N 3.988 124.447 120.500 -0.068 0.000 2.351 69 R HA 0.309 4.583 4.340 -0.111 0.000 0.321 69 R C 0.775 177.052 176.300 -0.039 0.000 1.182 69 R CA 0.260 56.327 56.100 -0.056 0.000 1.011 69 R CB -0.345 29.928 30.300 -0.044 0.000 1.048 69 R HN 0.862 nan 8.270 nan 0.000 0.490 70 G N 2.823 111.601 108.800 -0.037 0.000 2.447 70 G HA2 -0.028 3.866 3.960 -0.111 0.000 0.211 70 G HA3 -0.028 3.866 3.960 -0.111 0.000 0.211 70 G C 0.491 175.380 174.900 -0.018 0.000 1.184 70 G CA 0.179 45.265 45.100 -0.022 0.000 0.813 70 G HN 0.747 nan 8.290 nan 0.000 0.540 71 A N 1.087 123.896 122.820 -0.019 0.000 2.546 71 A HA 0.289 4.543 4.320 -0.111 0.000 0.243 71 A C 0.910 178.484 177.584 -0.016 0.000 1.063 71 A CA 0.243 52.272 52.037 -0.014 0.000 0.757 71 A CB 0.132 19.124 19.000 -0.014 0.000 0.991 71 A HN 0.267 nan 8.150 nan 0.000 0.503 72 D N 1.780 122.173 120.400 -0.012 0.000 2.389 72 D HA 0.019 4.593 4.640 -0.111 0.000 0.221 72 D C 0.991 177.283 176.300 -0.012 0.000 0.974 72 D CA 1.689 55.683 54.000 -0.011 0.000 0.923 72 D CB -0.074 40.721 40.800 -0.008 0.000 0.892 72 D HN 0.655 nan 8.370 nan 0.000 0.518 73 G N -1.347 107.445 108.800 -0.013 0.000 2.415 73 G HA2 0.471 4.365 3.960 -0.111 0.000 0.327 73 G HA3 0.471 4.365 3.960 -0.111 0.000 0.327 73 G C 1.213 176.101 174.900 -0.019 0.000 1.182 73 G CA -0.259 44.833 45.100 -0.014 0.000 0.924 73 G HN 0.075 nan 8.290 nan 0.000 0.470 74 G N 1.282 110.070 108.800 -0.020 0.000 3.645 74 G HA2 -0.406 3.488 3.960 -0.111 0.000 0.296 74 G HA3 -0.406 3.488 3.960 -0.111 0.000 0.296 74 G C 1.402 176.281 174.900 -0.036 0.000 1.048 74 G CA 1.656 46.741 45.100 -0.026 0.000 0.970 74 G HN 1.564 nan 8.290 nan 0.000 1.298 75 T N 1.906 116.441 114.554 -0.031 0.000 2.609 75 T HA 0.414 4.698 4.350 -0.111 0.000 0.257 75 T C 0.848 175.519 174.700 -0.048 0.000 1.032 75 T CA 1.004 63.081 62.100 -0.038 0.000 1.244 75 T CB -0.579 68.276 68.868 -0.021 0.000 1.003 75 T HN 0.950 nan 8.240 nan 0.000 0.507 76 G N 4.080 112.832 108.800 -0.080 0.000 2.828 76 G HA2 0.740 4.633 3.960 -0.111 0.000 0.244 76 G HA3 0.740 4.633 3.960 -0.111 0.000 0.244 76 G C -0.114 174.720 174.900 -0.110 0.000 1.365 76 G CA -0.863 44.185 45.100 -0.087 0.000 1.041 76 G HN 0.953 nan 8.290 nan 0.000 0.560 77 I N -3.085 117.423 120.570 -0.103 0.000 3.076 77 I HA 0.619 4.723 4.170 -0.111 0.000 0.313 77 I C -1.214 174.816 176.117 -0.144 0.000 1.053 77 I CA -1.291 59.968 61.300 -0.069 0.000 1.048 77 I CB 1.750 39.750 38.000 0.000 0.000 1.264 77 I HN 0.258 nan 8.210 nan 0.000 0.498 78 Y N 1.520 121.822 120.300 0.004 0.000 2.330 78 Y HA 0.615 5.097 4.550 -0.113 0.000 0.336 78 Y C -0.064 175.839 175.900 0.005 0.000 1.036 78 Y CA -0.530 57.573 58.100 0.004 0.000 1.125 78 Y CB 1.958 40.421 38.460 0.005 0.000 1.194 78 Y HN 0.400 nan 8.280 nan 0.000 0.469 79 V N 1.133 121.152 119.914 0.175 0.000 2.841 79 V HA 0.747 4.800 4.120 -0.111 0.000 0.310 79 V C -1.144 175.010 176.094 0.100 0.000 1.090 79 V CA -1.117 61.246 62.300 0.105 0.000 0.930 79 V CB 1.459 33.316 31.823 0.056 0.000 1.014 79 V HN 0.378 nan 8.190 nan 0.000 0.425 80 V N 4.473 124.429 119.914 0.070 0.000 2.357 80 V HA 0.456 4.509 4.120 -0.111 0.000 0.284 80 V C -1.873 174.246 176.094 0.041 0.000 1.018 80 V CA -1.356 60.977 62.300 0.055 0.000 0.841 80 V CB 1.227 33.075 31.823 0.041 0.000 0.991 80 V HN 0.965 nan 8.190 nan 0.000 0.437 81 P HA 0.032 nan 4.420 nan 0.000 0.262 81 P C -0.228 177.089 177.300 0.028 0.000 1.182 81 P CA 0.145 63.263 63.100 0.031 0.000 0.761 81 P CB 0.924 32.641 31.700 0.029 0.000 0.795 82 E N 2.260 122.475 120.200 0.025 0.000 2.289 82 E HA 0.048 4.332 4.350 -0.111 0.000 0.278 82 E C -0.440 176.175 176.600 0.025 0.000 1.032 82 E CA -0.616 55.799 56.400 0.024 0.000 0.854 82 E CB 0.437 30.149 29.700 0.021 0.000 1.046 82 E HN 0.343 nan 8.360 nan 0.000 0.409 83 D N 2.574 122.991 120.400 0.028 0.000 2.601 83 D HA 0.029 4.603 4.640 -0.111 0.000 0.229 83 D C 1.091 177.409 176.300 0.029 0.000 1.140 83 D CA 2.029 56.048 54.000 0.032 0.000 0.862 83 D CB 0.483 41.306 40.800 0.037 0.000 1.192 83 D HN 0.771 nan 8.370 nan 0.000 0.480 84 G N 1.140 109.958 108.800 0.030 0.000 2.299 84 G HA2 -0.283 3.611 3.960 -0.111 0.000 0.237 84 G HA3 -0.283 3.611 3.960 -0.111 0.000 0.237 84 G C 0.541 175.455 174.900 0.022 0.000 1.027 84 G CA 0.292 45.408 45.100 0.027 0.000 0.619 84 G HN 0.516 nan 8.290 nan 0.000 0.513 85 S N 2.729 118.442 115.700 0.022 0.000 2.222 85 S HA 0.530 4.934 4.470 -0.111 0.000 0.173 85 S C -2.287 172.324 174.600 0.019 0.000 1.466 85 S CA -0.681 57.530 58.200 0.019 0.000 1.184 85 S CB 1.651 64.862 63.200 0.017 0.000 1.168 85 S HN 0.406 nan 8.310 nan 0.000 0.475 86 P HA 0.104 nan 4.420 nan 0.000 0.270 86 P C -0.304 177.006 177.300 0.016 0.000 1.223 86 P CA -0.423 62.689 63.100 0.019 0.000 0.785 86 P CB 0.431 32.142 31.700 0.019 0.000 0.923 87 V N 3.264 123.188 119.914 0.017 0.000 2.493 87 V HA -0.005 4.049 4.120 -0.111 0.000 0.292 87 V C 1.136 177.237 176.094 0.011 0.000 1.016 87 V CA 0.248 62.557 62.300 0.014 0.000 1.097 87 V CB -0.648 31.185 31.823 0.015 0.000 0.947 87 V HN 0.427 nan 8.190 nan 0.000 0.479 88 R N 3.730 124.235 120.500 0.009 0.000 2.401 88 R HA 0.474 4.747 4.340 -0.111 0.000 0.299 88 R C 1.287 177.590 176.300 0.005 0.000 1.064 88 R CA 0.686 56.790 56.100 0.007 0.000 1.000 88 R CB 0.569 30.872 30.300 0.006 0.000 0.973 88 R HN 1.093 nan 8.270 nan 0.000 0.438 89 G N 1.558 110.361 108.800 0.004 0.000 2.697 89 G HA2 -0.245 3.648 3.960 -0.111 0.000 0.200 89 G HA3 -0.245 3.648 3.960 -0.111 0.000 0.200 89 G C -0.081 174.820 174.900 0.002 0.000 1.106 89 G CA -0.198 44.903 45.100 0.002 0.000 0.748 89 G HN 0.422 nan 8.290 nan 0.000 0.503 90 V N 0.587 120.503 119.914 0.003 0.000 3.093 90 V HA 0.873 4.926 4.120 -0.111 0.000 0.320 90 V C 0.909 177.005 176.094 0.003 0.000 1.093 90 V CA 0.456 62.757 62.300 0.003 0.000 1.016 90 V CB 1.575 33.401 31.823 0.005 0.000 1.096 90 V HN 0.377 nan 8.190 nan 0.000 0.452 91 S N -0.523 115.178 115.700 0.001 0.000 3.448 91 S HA 0.305 4.708 4.470 -0.111 0.000 0.254 91 S C 1.111 175.711 174.600 -0.000 0.000 1.102 91 S CA 0.317 58.516 58.200 -0.000 0.000 0.797 91 S CB 0.141 63.338 63.200 -0.006 0.000 0.891 91 S HN 1.349 nan 8.310 nan 0.000 0.474 92 G N 1.160 109.958 108.800 -0.003 0.000 2.869 92 G HA2 0.292 4.186 3.960 -0.111 0.000 0.261 92 G HA3 0.292 4.186 3.960 -0.111 0.000 0.261 92 G C 0.317 175.217 174.900 -0.000 0.000 0.468 92 G CA 0.658 45.756 45.100 -0.003 0.000 1.141 92 G HN 1.158 nan 8.290 nan 0.000 0.235 93 G N 0.990 109.788 108.800 -0.004 0.000 1.968 93 G HA2 0.499 4.393 3.960 -0.111 0.000 0.183 93 G HA3 0.499 4.393 3.960 -0.111 0.000 0.183 93 G C -0.138 174.759 174.900 -0.004 0.000 1.665 93 G CA 0.406 45.505 45.100 -0.001 0.000 1.015 93 G HN 1.089 nan 8.290 nan 0.000 0.624 94 T N 0.737 115.288 114.554 -0.005 0.000 3.236 94 T HA 0.112 4.395 4.350 -0.111 0.000 0.265 94 T C 1.712 176.411 174.700 -0.003 0.000 0.912 94 T CA 0.720 62.816 62.100 -0.007 0.000 0.946 94 T CB 0.034 68.891 68.868 -0.017 0.000 1.241 94 T HN 0.339 nan 8.240 nan 0.000 0.513 95 D N 2.006 122.404 120.400 -0.003 0.000 2.200 95 D HA -0.185 4.388 4.640 -0.111 0.000 0.192 95 D C 2.006 178.306 176.300 -0.001 0.000 1.008 95 D CA 1.433 55.432 54.000 -0.001 0.000 0.872 95 D CB -0.043 40.758 40.800 0.000 0.000 0.923 95 D HN 0.360 nan 8.370 nan 0.000 0.447 96 R N -0.183 120.315 120.500 -0.003 0.000 2.064 96 R HA 0.068 4.341 4.340 -0.111 0.000 0.221 96 R C 2.386 178.674 176.300 -0.020 0.000 1.136 96 R CA 0.582 56.676 56.100 -0.010 0.000 0.980 96 R CB -0.327 29.967 30.300 -0.011 0.000 0.876 96 R HN 0.112 nan 8.270 nan 0.000 0.437 97 M N 0.663 120.254 119.600 -0.014 0.000 2.143 97 M HA -0.201 4.213 4.480 -0.111 0.000 0.258 97 M C 2.001 178.307 176.300 0.011 0.000 1.071 97 M CA 2.249 57.546 55.300 -0.005 0.000 1.088 97 M CB -0.169 32.448 32.600 0.029 0.000 1.360 97 M HN 0.340 nan 8.290 nan 0.000 0.404 98 A N 0.241 123.069 122.820 0.013 0.000 1.933 98 A HA -0.176 4.078 4.320 -0.111 0.000 0.218 98 A C 2.027 179.616 177.584 0.009 0.000 1.175 98 A CA 1.760 53.807 52.037 0.018 0.000 0.628 98 A CB -0.546 18.459 19.000 0.009 0.000 0.814 98 A HN 0.590 nan 8.150 nan 0.000 0.444 99 R N -0.554 119.945 120.500 -0.001 0.000 2.064 99 R HA 0.027 4.301 4.340 -0.111 0.000 0.228 99 R C 2.060 178.353 176.300 -0.012 0.000 1.144 99 R CA 1.571 57.669 56.100 -0.003 0.000 0.932 99 R CB -0.531 29.768 30.300 -0.002 0.000 0.833 99 R HN 0.492 nan 8.270 nan 0.000 0.429 100 L N 0.565 121.763 121.223 -0.042 0.000 2.187 100 L HA -0.201 4.073 4.340 -0.111 0.000 0.213 100 L C 2.210 179.050 176.870 -0.050 0.000 1.100 100 L CA 0.496 55.291 54.840 -0.076 0.000 0.765 100 L CB -0.367 41.573 42.059 -0.199 0.000 0.904 100 L HN 0.217 nan 8.230 nan 0.000 0.437 101 L N 0.151 121.360 121.223 -0.023 0.000 2.093 101 L HA -0.058 4.215 4.340 -0.111 0.000 0.208 101 L C 2.312 179.186 176.870 0.007 0.000 1.085 101 L CA 1.934 56.776 54.840 0.002 0.000 0.755 101 L CB -1.196 40.899 42.059 0.060 0.000 0.904 101 L HN 0.151 nan 8.230 nan 0.000 0.435 102 G N -1.995 106.811 108.800 0.010 0.000 2.920 102 G HA2 -0.135 3.759 3.960 -0.111 0.000 0.208 102 G HA3 -0.135 3.759 3.960 -0.111 0.000 0.208 102 G C 1.398 176.304 174.900 0.009 0.000 1.159 102 G CA 0.492 45.599 45.100 0.012 0.000 0.784 102 G HN 0.503 nan 8.290 nan 0.000 0.535 103 E N -0.585 119.619 120.200 0.006 0.000 2.330 103 E HA 0.190 4.474 4.350 -0.111 0.000 0.200 103 E C 1.771 178.380 176.600 0.015 0.000 0.922 103 E CA -0.078 56.331 56.400 0.015 0.000 0.935 103 E CB 0.152 29.866 29.700 0.024 0.000 0.917 103 E HN 0.385 nan 8.360 nan 0.000 0.491 104 L N 0.749 121.974 121.223 0.002 0.000 2.749 104 L HA 0.260 4.534 4.340 -0.111 0.000 0.242 104 L C 0.312 177.172 176.870 -0.018 0.000 1.103 104 L CA -0.392 54.449 54.840 0.002 0.000 0.906 104 L CB 0.638 42.697 42.059 0.000 0.000 1.228 104 L HN 0.114 nan 8.230 nan 0.000 0.517 105 L N 0.640 121.847 121.223 -0.026 0.000 2.433 105 L HA 0.089 4.363 4.340 -0.111 0.000 0.275 105 L C 0.776 177.632 176.870 -0.023 0.000 1.128 105 L CA 0.701 55.518 54.840 -0.039 0.000 0.875 105 L CB 1.205 43.244 42.059 -0.033 0.000 1.171 105 L HN -0.179 nan 8.230 nan 0.000 0.463 106 V N 2.872 122.768 119.914 -0.029 0.000 2.492 106 V HA 0.210 4.264 4.120 -0.111 0.000 0.241 106 V C 0.701 176.784 176.094 -0.018 0.000 1.041 106 V CA 1.126 63.415 62.300 -0.019 0.000 1.057 106 V CB 0.106 31.918 31.823 -0.018 0.000 0.711 106 V HN 0.930 nan 8.190 nan 0.000 0.468 107 S N -0.420 115.263 115.700 -0.028 0.000 2.537 107 S HA 0.548 4.951 4.470 -0.111 0.000 0.271 107 S C -0.664 173.917 174.600 -0.033 0.000 1.148 107 S CA -0.324 57.863 58.200 -0.022 0.000 0.868 107 S CB 1.997 65.187 63.200 -0.018 0.000 1.115 107 S HN 0.363 nan 8.310 nan 0.000 0.461 108 T N -0.019 114.527 114.554 -0.013 0.000 2.823 108 T HA 0.823 5.106 4.350 -0.111 0.000 0.279 108 T C -1.175 173.527 174.700 0.003 0.000 0.998 108 T CA -0.429 61.666 62.100 -0.007 0.000 0.994 108 T CB 1.567 70.457 68.868 0.036 0.000 0.960 108 T HN 0.698 nan 8.240 nan 0.000 0.448 109 D N 0.217 120.618 120.400 0.001 0.000 2.615 109 D HA 0.447 5.021 4.640 -0.111 0.000 0.267 109 D C -1.714 174.593 176.300 0.012 0.000 1.236 109 D CA -0.201 53.803 54.000 0.006 0.000 0.839 109 D CB 2.649 43.446 40.800 -0.004 0.000 1.380 109 D HN 0.832 nan 8.370 nan 0.000 0.433 110 D N -1.121 119.287 120.400 0.014 0.000 2.626 110 D HA 0.565 5.138 4.640 -0.111 0.000 0.278 110 D C -1.366 174.940 176.300 0.011 0.000 1.211 110 D CA -0.513 53.498 54.000 0.018 0.000 0.903 110 D CB 1.665 42.482 40.800 0.029 0.000 1.408 110 D HN 0.188 nan 8.370 nan 0.000 0.454 111 S N -0.526 115.181 115.700 0.012 0.000 2.546 111 S HA 0.511 4.914 4.470 -0.111 0.000 0.303 111 S C 0.263 174.868 174.600 0.009 0.000 1.067 111 S CA 0.804 59.009 58.200 0.008 0.000 0.944 111 S CB 0.207 63.410 63.200 0.004 0.000 1.155 111 S HN 1.552 nan 8.310 nan 0.000 0.449 112 G N 5.233 114.038 108.800 0.009 0.000 2.574 112 G HA2 -0.342 3.551 3.960 -0.111 0.000 0.286 112 G HA3 -0.342 3.551 3.960 -0.111 0.000 0.286 112 G C 0.349 175.256 174.900 0.012 0.000 1.212 112 G CA 0.702 45.808 45.100 0.009 0.000 0.979 112 G HN 1.647 nan 8.290 nan 0.000 0.557 113 N N 0.861 119.568 118.700 0.012 0.000 2.434 113 N HA 0.217 4.891 4.740 -0.111 0.000 0.196 113 N C 0.496 176.019 175.510 0.021 0.000 1.183 113 N CA 0.428 53.487 53.050 0.015 0.000 0.849 113 N CB -0.116 38.378 38.487 0.012 0.000 0.992 113 N HN 0.637 nan 8.380 nan 0.000 0.460 114 L N 0.214 121.449 121.223 0.020 0.000 2.329 114 L HA 0.711 4.984 4.340 -0.111 0.000 0.279 114 L C -0.326 176.562 176.870 0.030 0.000 1.014 114 L CA -1.225 53.627 54.840 0.022 0.000 0.814 114 L CB 1.845 43.909 42.059 0.009 0.000 1.257 114 L HN 0.023 nan 8.230 nan 0.000 0.424 115 A N 3.335 126.181 122.820 0.042 0.000 2.303 115 A HA 0.688 4.941 4.320 -0.111 0.000 0.320 115 A C -0.644 176.933 177.584 -0.012 0.000 1.192 115 A CA -0.461 51.605 52.037 0.049 0.000 0.821 115 A CB 1.234 20.321 19.000 0.145 0.000 1.188 115 A HN 0.406 nan 8.150 nan 0.000 0.492 116 V N 4.892 124.790 119.914 -0.027 0.000 2.294 116 V HA 0.277 4.331 4.120 -0.111 0.000 0.272 116 V C -0.141 175.898 176.094 -0.092 0.000 1.027 116 V CA -0.107 62.158 62.300 -0.057 0.000 0.823 116 V CB 0.411 32.213 31.823 -0.035 0.000 1.030 116 V HN 0.745 nan 8.190 nan 0.000 0.457 117 L N 5.571 126.702 121.223 -0.152 0.000 2.325 117 L HA 0.686 4.959 4.340 -0.111 0.000 0.279 117 L C 0.219 177.013 176.870 -0.126 0.000 1.054 117 L CA -0.666 54.062 54.840 -0.186 0.000 0.804 117 L CB 1.107 42.969 42.059 -0.328 0.000 1.200 117 L HN 0.429 nan 8.230 nan 0.000 0.436 118 R N 1.244 121.686 120.500 -0.097 0.000 2.637 118 R HA 0.665 4.938 4.340 -0.111 0.000 0.291 118 R C -0.282 175.982 176.300 -0.060 0.000 0.963 118 R CA -0.484 55.576 56.100 -0.067 0.000 0.901 118 R CB 2.188 32.461 30.300 -0.044 0.000 1.160 118 R HN 0.839 nan 8.270 nan 0.000 0.457 119 T N -1.050 113.477 114.554 -0.044 0.000 2.864 119 T HA 0.653 4.937 4.350 -0.111 0.000 0.289 119 T C -2.691 172.004 174.700 -0.009 0.000 1.082 119 T CA -2.214 59.870 62.100 -0.027 0.000 1.009 119 T CB 2.150 71.004 68.868 -0.023 0.000 1.234 119 T HN 0.139 nan 8.240 nan 0.000 0.526 120 P HA 0.327 nan 4.420 nan 0.000 0.271 120 P C -2.639 174.670 177.300 0.015 0.000 1.233 120 P CA -1.171 61.935 63.100 0.010 0.000 0.789 120 P CB -0.776 30.935 31.700 0.018 0.000 0.951 121 P HA 0.020 nan 4.420 nan 0.000 0.261 121 P C 1.012 178.327 177.300 0.026 0.000 1.183 121 P CA 1.577 64.687 63.100 0.017 0.000 0.761 121 P CB -0.181 31.526 31.700 0.012 0.000 0.785 122 G N 3.464 112.286 108.800 0.037 0.000 2.284 122 G HA2 -0.362 3.532 3.960 -0.111 0.000 0.247 122 G HA3 -0.362 3.532 3.960 -0.111 0.000 0.247 122 G C 1.130 176.077 174.900 0.079 0.000 1.012 122 G CA 0.318 45.449 45.100 0.052 0.000 0.618 122 G HN 0.669 nan 8.290 nan 0.000 0.521 123 A N 0.609 123.474 122.820 0.074 0.000 2.167 123 A HA 0.624 4.877 4.320 -0.111 0.000 0.214 123 A C 2.657 180.305 177.584 0.106 0.000 1.151 123 A CA 1.952 54.058 52.037 0.114 0.000 0.735 123 A CB -0.602 18.451 19.000 0.089 0.000 0.802 123 A HN 1.826 nan 8.150 nan 0.000 0.467 124 A N -0.310 122.545 122.820 0.059 0.000 1.859 124 A HA -0.258 3.995 4.320 -0.111 0.000 0.217 124 A C 2.100 179.678 177.584 -0.009 0.000 1.198 124 A CA 1.754 53.784 52.037 -0.012 0.000 0.629 124 A CB -1.045 17.920 19.000 -0.058 0.000 0.830 124 A HN 0.637 nan 8.150 nan 0.000 0.446 125 H N -2.784 116.316 119.070 0.050 0.000 2.353 125 H HA -0.154 4.337 4.556 -0.109 0.000 0.300 125 H C 2.056 177.454 175.328 0.116 0.000 1.090 125 H CA 2.120 58.206 56.048 0.062 0.000 1.327 125 H CB -0.388 29.407 29.762 0.055 0.000 1.383 125 H HN 0.642 nan 8.280 nan 0.000 0.508 126 Y N 1.324 121.688 120.300 0.107 0.000 2.097 126 Y HA -0.226 4.265 4.550 -0.100 0.000 0.282 126 Y C 2.661 178.579 175.900 0.030 0.000 1.152 126 Y CA 1.135 59.269 58.100 0.057 0.000 1.136 126 Y CB -0.886 37.596 38.460 0.037 0.000 0.975 126 Y HN 0.095 nan 8.280 nan 0.000 0.498 127 L N -0.470 120.712 121.223 -0.069 0.000 1.994 127 L HA -0.205 4.069 4.340 -0.111 0.000 0.208 127 L C 2.529 179.327 176.870 -0.120 0.000 1.071 127 L CA 1.680 56.412 54.840 -0.181 0.000 0.745 127 L CB -0.878 41.105 42.059 -0.125 0.000 0.892 127 L HN 0.332 nan 8.230 nan 0.000 0.431 128 A N -1.203 121.573 122.820 -0.074 0.000 1.986 128 A HA -0.274 3.979 4.320 -0.111 0.000 0.220 128 A C 2.447 180.024 177.584 -0.012 0.000 1.171 128 A CA 2.107 54.109 52.037 -0.058 0.000 0.640 128 A CB -0.814 18.137 19.000 -0.082 0.000 0.811 128 A HN 0.527 nan 8.150 nan 0.000 0.451 129 S N -0.640 115.070 115.700 0.017 0.000 2.356 129 S HA -0.059 4.345 4.470 -0.111 0.000 0.223 129 S C 2.192 176.794 174.600 0.002 0.000 1.032 129 S CA 1.526 59.751 58.200 0.041 0.000 1.005 129 S CB -0.450 62.810 63.200 0.099 0.000 0.867 129 S HN 0.849 nan 8.310 nan 0.000 0.449 130 A N 1.077 123.862 122.820 -0.058 0.000 1.972 130 A HA 0.021 4.275 4.320 -0.111 0.000 0.219 130 A C 2.048 179.626 177.584 -0.011 0.000 1.169 130 A CA 1.262 53.264 52.037 -0.060 0.000 0.635 130 A CB -0.634 18.284 19.000 -0.135 0.000 0.810 130 A HN 0.630 nan 8.150 nan 0.000 0.446 131 I N -0.413 120.160 120.570 0.005 0.000 2.286 131 I HA -0.188 3.916 4.170 -0.111 0.000 0.245 131 I C 1.776 177.922 176.117 0.048 0.000 1.104 131 I CA 1.236 62.570 61.300 0.057 0.000 1.397 131 I CB -0.458 37.590 38.000 0.080 0.000 1.072 131 I HN 0.255 nan 8.210 nan 0.000 0.417 132 D N 1.006 121.425 120.400 0.033 0.000 2.117 132 D HA -0.155 4.418 4.640 -0.111 0.000 0.197 132 D C 2.321 178.639 176.300 0.029 0.000 0.987 132 D CA 1.260 55.280 54.000 0.033 0.000 0.829 132 D CB -0.152 40.668 40.800 0.034 0.000 0.961 132 D HN 0.267 nan 8.370 nan 0.000 0.460 133 R N 0.670 121.185 120.500 0.025 0.000 2.096 133 R HA -0.015 4.258 4.340 -0.111 0.000 0.235 133 R C 2.300 178.611 176.300 0.019 0.000 1.127 133 R CA 1.099 57.213 56.100 0.022 0.000 0.968 133 R CB -0.224 30.088 30.300 0.020 0.000 0.861 133 R HN 0.068 nan 8.270 nan 0.000 0.440 134 A N 1.076 123.908 122.820 0.020 0.000 2.024 134 A HA 0.006 4.259 4.320 -0.111 0.000 0.220 134 A C 1.458 179.050 177.584 0.012 0.000 1.164 134 A CA 1.064 53.111 52.037 0.015 0.000 0.643 134 A CB -0.499 18.514 19.000 0.022 0.000 0.806 134 A HN 0.401 nan 8.150 nan 0.000 0.451 135 A N -2.174 120.657 122.820 0.018 0.000 2.665 135 A HA -0.114 4.140 4.320 -0.111 0.000 0.301 135 A C 0.117 177.704 177.584 0.006 0.000 1.509 135 A CA 0.746 52.792 52.037 0.015 0.000 0.789 135 A CB -2.324 16.684 19.000 0.013 0.000 1.024 135 A HN 0.575 nan 8.150 nan 0.000 0.460 136 L N 0.503 121.727 121.223 0.003 0.000 2.540 136 L HA 0.090 4.363 4.340 -0.111 0.000 0.276 136 L C -0.093 176.770 176.870 -0.012 0.000 1.212 136 L CA -0.202 54.628 54.840 -0.016 0.000 0.893 136 L CB -0.098 41.938 42.059 -0.038 0.000 1.138 136 L HN 0.314 nan 8.230 nan 0.000 0.491 137 P HA -0.204 nan 4.420 nan 0.000 0.219 137 P C 0.690 177.982 177.300 -0.012 0.000 1.146 137 P CA 1.082 64.174 63.100 -0.012 0.000 0.808 137 P CB 0.174 31.864 31.700 -0.015 0.000 0.779 138 Q N 0.292 120.079 119.800 -0.022 0.000 2.360 138 Q HA 0.089 4.363 4.340 -0.111 0.000 0.202 138 Q C 0.656 176.653 176.000 -0.006 0.000 0.915 138 Q CA 0.283 56.074 55.803 -0.019 0.000 0.943 138 Q CB -0.583 28.134 28.738 -0.036 0.000 1.064 138 Q HN 0.186 nan 8.270 nan 0.000 0.511 139 V N -2.120 117.797 119.914 0.004 0.000 2.459 139 V HA 0.376 4.429 4.120 -0.111 0.000 0.295 139 V C 1.049 177.157 176.094 0.023 0.000 1.029 139 V CA -0.779 61.537 62.300 0.027 0.000 0.874 139 V CB 1.778 33.633 31.823 0.054 0.000 0.985 139 V HN -0.107 nan 8.190 nan 0.000 0.438 140 V N 3.766 123.694 119.914 0.024 0.000 2.788 140 V HA 0.538 4.591 4.120 -0.111 0.000 0.251 140 V C 1.359 177.465 176.094 0.021 0.000 1.068 140 V CA 1.443 63.754 62.300 0.019 0.000 1.090 140 V CB -0.846 30.987 31.823 0.016 0.000 0.710 140 V HN 1.503 nan 8.190 nan 0.000 0.467 141 G N -0.399 108.417 108.800 0.027 0.000 2.320 141 G HA2 0.460 4.354 3.960 -0.111 0.000 0.297 141 G HA3 0.460 4.354 3.960 -0.111 0.000 0.297 141 G C -0.765 174.151 174.900 0.025 0.000 1.344 141 G CA 0.031 45.147 45.100 0.026 0.000 0.851 141 G HN 0.336 nan 8.290 nan 0.000 0.567 142 T N -2.146 112.418 114.554 0.017 0.000 2.887 142 T HA 0.836 5.120 4.350 -0.111 0.000 0.292 142 T C -0.738 173.952 174.700 -0.017 0.000 1.087 142 T CA -0.723 61.376 62.100 -0.002 0.000 1.009 142 T CB 2.234 71.097 68.868 -0.009 0.000 1.203 142 T HN 1.641 nan 8.240 nan 0.000 0.518 143 I N 0.327 120.868 120.570 -0.049 0.000 2.710 143 I HA 0.645 4.748 4.170 -0.111 0.000 0.290 143 I C -1.596 174.435 176.117 -0.144 0.000 1.318 143 I CA -0.898 60.360 61.300 -0.069 0.000 1.045 143 I CB 1.517 39.496 38.000 -0.034 0.000 1.307 143 I HN 1.167 nan 8.210 nan 0.000 0.424 144 A N 4.615 127.266 122.820 -0.282 0.000 2.374 144 A HA 0.878 5.132 4.320 -0.111 0.000 0.317 144 A C -0.081 177.256 177.584 -0.412 0.000 1.094 144 A CA 0.099 51.882 52.037 -0.422 0.000 0.765 144 A CB 1.608 20.230 19.000 -0.630 0.000 1.268 144 A HN 0.890 nan 8.150 nan 0.000 0.438 145 G N -0.198 108.476 108.800 -0.210 0.000 2.992 145 G HA2 0.349 4.243 3.960 -0.111 0.000 0.201 145 G HA3 0.349 4.243 3.960 -0.111 0.000 0.201 145 G C 0.394 175.299 174.900 0.010 0.000 2.057 145 G CA 1.129 46.192 45.100 -0.061 0.000 0.800 145 G HN 0.659 nan 8.290 nan 0.000 0.700 146 D N -1.340 119.069 120.400 0.014 0.000 2.626 146 D HA 0.065 4.639 4.640 -0.111 0.000 0.274 146 D C 0.542 176.852 176.300 0.016 0.000 1.045 146 D CA 0.788 54.813 54.000 0.042 0.000 0.925 146 D CB 0.516 41.338 40.800 0.038 0.000 1.260 146 D HN 0.270 nan 8.370 nan 0.000 0.490 147 D N -0.594 119.802 120.400 -0.006 0.000 2.673 147 D HA 0.205 4.778 4.640 -0.111 0.000 0.278 147 D C -0.767 175.512 176.300 -0.036 0.000 1.393 147 D CA -0.226 53.765 54.000 -0.015 0.000 0.805 147 D CB 0.205 41.001 40.800 -0.007 0.000 1.110 147 D HN -0.083 nan 8.370 nan 0.000 0.476 148 T N 0.152 114.673 114.554 -0.055 0.000 2.982 148 T HA 0.530 4.814 4.350 -0.111 0.000 0.321 148 T C -0.659 173.979 174.700 -0.104 0.000 1.229 148 T CA -0.561 61.496 62.100 -0.072 0.000 1.044 148 T CB 1.783 70.618 68.868 -0.055 0.000 1.184 148 T HN 0.051 nan 8.240 nan 0.000 0.477 149 I N 2.395 122.894 120.570 -0.119 0.000 2.545 149 I HA 0.479 4.582 4.170 -0.111 0.000 0.292 149 I C -0.901 175.146 176.117 -0.117 0.000 1.040 149 I CA -1.032 60.185 61.300 -0.139 0.000 1.068 149 I CB 2.114 40.009 38.000 -0.174 0.000 1.251 149 I HN 0.307 nan 8.210 nan 0.000 0.424 150 L N 6.165 127.333 121.223 -0.092 0.000 2.287 150 L HA 0.505 4.779 4.340 -0.111 0.000 0.287 150 L C -0.747 176.098 176.870 -0.041 0.000 1.022 150 L CA -0.841 53.964 54.840 -0.059 0.000 0.814 150 L CB 1.822 43.858 42.059 -0.039 0.000 1.217 150 L HN 0.299 nan 8.230 nan 0.000 0.420 151 V N 4.813 124.715 119.914 -0.019 0.000 2.328 151 V HA 0.205 4.258 4.120 -0.111 0.000 0.278 151 V C 0.270 176.396 176.094 0.052 0.000 1.021 151 V CA -0.641 61.681 62.300 0.036 0.000 0.838 151 V CB 1.778 33.668 31.823 0.111 0.000 0.999 151 V HN 0.400 nan 8.190 nan 0.000 0.447 152 V N 5.325 125.263 119.914 0.039 0.000 2.387 152 V HA 0.389 4.443 4.120 -0.111 0.000 0.260 152 V C 0.981 177.098 176.094 0.038 0.000 1.054 152 V CA -0.214 62.105 62.300 0.032 0.000 0.967 152 V CB 0.858 32.693 31.823 0.020 0.000 1.036 152 V HN 0.950 nan 8.190 nan 0.000 0.481 153 A N 6.649 129.492 122.820 0.039 0.000 2.440 153 A HA 0.461 4.714 4.320 -0.111 0.000 0.251 153 A C 0.670 178.265 177.584 0.018 0.000 1.089 153 A CA -0.404 51.651 52.037 0.030 0.000 0.779 153 A CB 0.098 19.115 19.000 0.029 0.000 1.022 153 A HN 0.956 nan 8.150 nan 0.000 0.492 154 R N 3.073 123.580 120.500 0.011 0.000 2.265 154 R HA 0.303 4.577 4.340 -0.111 0.000 0.314 154 R C -0.756 175.546 176.300 0.003 0.000 1.053 154 R CA -0.316 55.788 56.100 0.007 0.000 0.931 154 R CB 0.630 30.933 30.300 0.005 0.000 1.024 154 R HN 0.729 nan 8.270 nan 0.000 0.457 155 E N 3.809 124.011 120.200 0.003 0.000 2.459 155 E HA -0.049 4.234 4.350 -0.111 0.000 0.264 155 E C -1.371 175.228 176.600 -0.001 0.000 1.055 155 E CA -0.907 55.494 56.400 0.001 0.000 0.957 155 E CB 0.633 30.334 29.700 0.002 0.000 0.952 155 E HN 0.584 nan 8.360 nan 0.000 0.448 156 P HA -0.022 nan 4.420 nan 0.000 0.249 156 P C -0.435 176.864 177.300 -0.003 0.000 1.229 156 P CA 0.219 63.318 63.100 -0.002 0.000 0.788 156 P CB 0.230 31.928 31.700 -0.003 0.000 1.072 157 T N 1.309 115.861 114.554 -0.004 0.000 2.937 157 T HA 0.231 4.515 4.350 -0.111 0.000 0.316 157 T C 0.830 175.531 174.700 0.001 0.000 1.079 157 T CA 0.337 62.433 62.100 -0.006 0.000 1.131 157 T CB 0.417 69.279 68.868 -0.010 0.000 1.000 157 T HN 0.267 nan 8.240 nan 0.000 0.549 158 T N -0.824 113.732 114.554 0.002 0.000 2.950 158 T HA 0.593 4.877 4.350 -0.111 0.000 0.288 158 T C 1.670 176.380 174.700 0.018 0.000 1.035 158 T CA -0.409 61.696 62.100 0.009 0.000 1.028 158 T CB 1.594 70.466 68.868 0.007 0.000 1.109 158 T HN 0.489 nan 8.240 nan 0.000 0.514 159 G N 0.470 109.285 108.800 0.024 0.000 2.446 159 G HA2 -0.028 3.865 3.960 -0.111 0.000 0.217 159 G HA3 -0.028 3.865 3.960 -0.111 0.000 0.217 159 G C 1.756 176.682 174.900 0.043 0.000 1.168 159 G CA 0.902 46.024 45.100 0.038 0.000 0.771 159 G HN 1.155 nan 8.290 nan 0.000 0.551 160 A N 0.493 123.330 122.820 0.029 0.000 1.892 160 A HA -0.176 4.078 4.320 -0.111 0.000 0.218 160 A C 2.348 179.948 177.584 0.027 0.000 1.188 160 A CA 2.143 54.196 52.037 0.028 0.000 0.631 160 A CB -0.552 18.458 19.000 0.017 0.000 0.822 160 A HN 0.484 nan 8.150 nan 0.000 0.447 161 Q N -0.550 119.259 119.800 0.014 0.000 2.061 161 Q HA -0.136 4.138 4.340 -0.111 0.000 0.204 161 Q C 2.177 178.171 176.000 -0.011 0.000 0.984 161 Q CA 1.518 57.319 55.803 -0.002 0.000 0.846 161 Q CB -0.363 28.368 28.738 -0.012 0.000 0.902 161 Q HN 0.684 nan 8.270 nan 0.000 0.421 162 L N 0.178 121.406 121.223 0.008 0.000 2.012 162 L HA -0.242 4.032 4.340 -0.111 0.000 0.210 162 L C 2.577 179.511 176.870 0.108 0.000 1.073 162 L CA 1.093 55.934 54.840 0.003 0.000 0.748 162 L CB -0.767 41.361 42.059 0.115 0.000 0.891 162 L HN 0.266 nan 8.230 nan 0.000 0.431 163 A N 0.335 123.263 122.820 0.180 0.000 1.927 163 A HA -0.222 4.031 4.320 -0.111 0.000 0.220 163 A C 2.370 180.043 177.584 0.149 0.000 1.185 163 A CA 2.077 54.242 52.037 0.212 0.000 0.639 163 A CB -1.390 17.677 19.000 0.110 0.000 0.820 163 A HN 0.496 nan 8.150 nan 0.000 0.451 164 G N -0.697 108.141 108.800 0.064 0.000 2.446 164 G HA2 -0.299 3.595 3.960 -0.111 0.000 0.217 164 G HA3 -0.299 3.595 3.960 -0.111 0.000 0.217 164 G C 1.658 176.559 174.900 0.002 0.000 1.168 164 G CA 1.420 46.536 45.100 0.028 0.000 0.771 164 G HN 0.566 nan 8.290 nan 0.000 0.551 165 M N -0.413 119.145 119.600 -0.069 0.000 2.115 165 M HA -0.103 4.311 4.480 -0.111 0.000 0.258 165 M C 2.422 178.645 176.300 -0.130 0.000 1.071 165 M CA 1.926 57.128 55.300 -0.165 0.000 1.100 165 M CB -0.413 31.984 32.600 -0.339 0.000 1.292 165 M HN 0.180 nan 8.290 nan 0.000 0.415 166 F N 1.045 120.987 119.950 -0.013 0.000 2.115 166 F HA -0.262 4.258 4.527 -0.011 0.000 0.300 166 F C 2.590 178.382 175.800 -0.014 0.000 1.092 166 F CA 1.751 59.742 58.000 -0.016 0.000 1.245 166 F CB -1.128 37.861 39.000 -0.017 0.000 0.995 166 F HN 0.287 nan 8.300 nan 0.000 0.481 167 E N 1.066 121.368 120.200 0.171 0.000 2.000 167 E HA -0.199 4.085 4.350 -0.111 0.000 0.199 167 E C 0.635 177.269 176.600 0.056 0.000 1.011 167 E CA 1.325 57.781 56.400 0.094 0.000 0.836 167 E CB -0.891 28.848 29.700 0.065 0.000 0.778 167 E HN 0.546 nan 8.360 nan 0.000 0.462 168 N N 1.083 119.801 118.700 0.031 0.000 3.124 168 N HA 0.076 4.750 4.740 -0.111 0.000 0.284 168 N C 0.520 176.032 175.510 0.004 0.000 1.209 168 N CA 0.008 53.067 53.050 0.014 0.000 1.149 168 N CB 0.862 39.352 38.487 0.004 0.000 1.434 168 N HN 0.047 nan 8.380 nan 0.000 0.529 169 L N -0.101 121.132 121.223 0.017 0.000 4.462 169 L HA 0.233 4.506 4.340 -0.111 0.000 0.441 169 L C 0.149 177.033 176.870 0.022 0.000 1.051 169 L CA 0.057 54.902 54.840 0.009 0.000 1.640 169 L CB 0.162 42.218 42.059 -0.005 0.000 1.727 169 L HN 0.148 nan 8.230 nan 0.000 0.627 170 R N 0.000 120.519 120.500 0.032 0.000 2.786 170 R HA 0.000 4.273 4.340 -0.111 0.000 0.208 170 R CA 0.000 56.117 56.100 0.029 0.000 0.921 170 R CB 0.000 30.318 30.300 0.030 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535