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 3gcn_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN TNSHNQLEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN PGNXGGALVN SLGELMGINT LSFDKSNDGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDGRVIRG YIGIGGREXX XXXXXXXXXX XXXXIVVNEV DATA SEQUENCE SPDGPAANAG IQVNDLIISV DNKPAISALE TMAQVAEIRP GSVIPVVVMR DATA SEQUENCE DDKQLTLQVT IQEYPAT 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.298 176.300 -0.004 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 39 S N 0.582 116.279 115.700 -0.004 0.000 2.617 39 S HA 0.661 5.135 4.470 0.007 0.000 0.283 39 S C 0.058 174.655 174.600 -0.005 0.000 1.189 39 S CA -0.130 58.067 58.200 -0.004 0.000 1.036 39 S CB 1.864 65.061 63.200 -0.004 0.000 1.014 39 S HN 0.194 nan 8.310 nan 0.000 0.522 40 T N -0.744 113.806 114.554 -0.006 0.000 2.864 40 T HA 0.446 4.800 4.350 0.007 0.000 0.299 40 T C -0.680 174.016 174.700 -0.007 0.000 1.011 40 T CA -0.768 61.328 62.100 -0.007 0.000 0.975 40 T CB 1.125 69.989 68.868 -0.008 0.000 0.962 40 T HN 0.514 nan 8.240 nan 0.000 0.448 41 D N 2.453 122.849 120.400 -0.008 0.000 2.340 41 D HA 0.096 4.741 4.640 0.007 0.000 0.217 41 D C 0.533 176.827 176.300 -0.010 0.000 1.081 41 D CA 0.051 54.046 54.000 -0.008 0.000 0.842 41 D CB 0.636 41.432 40.800 -0.007 0.000 0.934 41 D HN 0.750 nan 8.370 nan 0.000 0.511 42 E N 0.441 120.634 120.200 -0.011 0.000 2.408 42 E HA 0.160 4.514 4.350 0.007 0.000 0.259 42 E C -0.059 176.530 176.600 -0.018 0.000 1.110 42 E CA 0.331 56.722 56.400 -0.014 0.000 0.929 42 E CB 0.680 30.371 29.700 -0.015 0.000 0.971 42 E HN -0.186 nan 8.360 nan 0.000 0.438 43 T N 3.530 118.071 114.554 -0.022 0.000 2.749 43 T HA 0.279 4.633 4.350 0.007 0.000 0.287 43 T C -1.992 172.686 174.700 -0.037 0.000 0.970 43 T CA -1.407 60.676 62.100 -0.028 0.000 0.980 43 T CB 0.676 69.526 68.868 -0.030 0.000 0.924 43 T HN 0.346 nan 8.240 nan 0.000 0.456 44 P HA 0.390 nan 4.420 nan 0.000 0.271 44 P C -0.551 176.704 177.300 -0.076 0.000 1.216 44 P CA -0.618 62.454 63.100 -0.047 0.000 0.776 44 P CB 0.436 32.114 31.700 -0.037 0.000 0.881 45 A N 2.100 124.864 122.820 -0.094 0.000 2.548 45 A HA 0.392 4.716 4.320 0.007 0.000 0.247 45 A C 0.557 178.010 177.584 -0.218 0.000 1.067 45 A CA 0.408 52.348 52.037 -0.161 0.000 0.757 45 A CB -0.571 18.336 19.000 -0.154 0.000 0.996 45 A HN 0.612 nan 8.150 nan 0.000 0.504 46 S N 1.503 117.018 115.700 -0.308 0.000 2.556 46 S HA 0.600 5.075 4.470 0.007 0.000 0.271 46 S C -0.746 173.609 174.600 -0.408 0.000 1.135 46 S CA -0.511 57.518 58.200 -0.285 0.000 0.858 46 S CB 0.739 63.870 63.200 -0.114 0.000 1.114 46 S HN 0.538 nan 8.310 nan 0.000 0.468 47 Y N 2.561 122.862 120.300 0.001 0.000 2.681 47 Y HA 0.375 4.929 4.550 0.008 0.000 0.267 47 Y C 1.970 177.870 175.900 0.000 0.000 1.166 47 Y CA -0.324 57.776 58.100 0.000 0.000 1.209 47 Y CB -0.018 38.443 38.460 0.001 0.000 1.161 47 Y HN 0.767 nan 8.280 nan 0.000 0.534 48 N N 0.677 119.427 118.700 0.084 0.000 2.149 48 N HA -0.212 4.532 4.740 0.007 0.000 0.188 48 N C 1.968 177.509 175.510 0.051 0.000 1.019 48 N CA 0.903 53.987 53.050 0.058 0.000 0.857 48 N CB 0.037 38.539 38.487 0.025 0.000 0.997 48 N HN 0.397 nan 8.380 nan 0.000 0.426 49 L N 1.545 122.796 121.223 0.047 0.000 2.012 49 L HA -0.120 4.224 4.340 0.007 0.000 0.210 49 L C 2.360 179.256 176.870 0.044 0.000 1.073 49 L CA 2.057 56.920 54.840 0.038 0.000 0.748 49 L CB -1.014 41.064 42.059 0.032 0.000 0.891 49 L HN 0.182 nan 8.230 nan 0.000 0.431 50 A N -1.265 121.597 122.820 0.070 0.000 1.933 50 A HA -0.137 4.187 4.320 0.007 0.000 0.218 50 A C 2.254 179.859 177.584 0.036 0.000 1.175 50 A CA 1.957 54.025 52.037 0.051 0.000 0.628 50 A CB -1.087 17.952 19.000 0.064 0.000 0.814 50 A HN 0.345 nan 8.150 nan 0.000 0.444 51 V N 0.148 120.092 119.914 0.050 0.000 2.295 51 V HA -0.275 3.849 4.120 0.007 0.000 0.246 51 V C 2.614 178.723 176.094 0.025 0.000 1.049 51 V CA 2.233 64.555 62.300 0.036 0.000 1.024 51 V CB -0.844 31.007 31.823 0.046 0.000 0.648 51 V HN 0.537 nan 8.190 nan 0.000 0.447 52 R N -0.211 120.305 120.500 0.025 0.000 2.096 52 R HA -0.119 4.226 4.340 0.007 0.000 0.235 52 R C 2.500 178.807 176.300 0.013 0.000 1.127 52 R CA 1.321 57.431 56.100 0.018 0.000 0.968 52 R CB -0.350 29.961 30.300 0.017 0.000 0.861 52 R HN 0.500 nan 8.270 nan 0.000 0.440 53 R N -0.124 120.383 120.500 0.011 0.000 2.090 53 R HA -0.009 4.335 4.340 0.007 0.000 0.228 53 R C 2.027 178.326 176.300 -0.002 0.000 1.110 53 R CA 1.424 57.526 56.100 0.003 0.000 0.973 53 R CB -0.012 30.288 30.300 0.000 0.000 0.869 53 R HN 0.189 nan 8.270 nan 0.000 0.440 54 A N 0.259 123.079 122.820 -0.001 0.000 2.013 54 A HA 0.296 4.620 4.320 0.007 0.000 0.204 54 A C 2.160 179.743 177.584 -0.001 0.000 1.262 54 A CA 0.529 52.562 52.037 -0.007 0.000 0.800 54 A CB -0.199 18.792 19.000 -0.015 0.000 0.909 54 A HN 0.252 nan 8.150 nan 0.000 0.472 55 A N 1.102 123.925 122.820 0.005 0.000 1.927 55 A HA -0.108 4.217 4.320 0.007 0.000 0.220 55 A C 0.063 177.653 177.584 0.011 0.000 1.185 55 A CA 2.271 54.313 52.037 0.009 0.000 0.639 55 A CB -1.788 17.221 19.000 0.015 0.000 0.820 55 A HN 0.427 nan 8.150 nan 0.000 0.451 56 P HA -0.098 nan 4.420 nan 0.000 0.218 56 P C 1.527 178.834 177.300 0.012 0.000 1.148 56 P CA 1.763 64.873 63.100 0.016 0.000 0.822 56 P CB -0.103 31.606 31.700 0.015 0.000 0.784 57 A N -0.939 121.883 122.820 0.003 0.000 2.066 57 A HA 0.001 4.325 4.320 0.007 0.000 0.218 57 A C 1.053 178.635 177.584 -0.003 0.000 1.157 57 A CA 0.662 52.698 52.037 -0.003 0.000 0.670 57 A CB -0.963 18.032 19.000 -0.008 0.000 0.804 57 A HN 0.043 nan 8.150 nan 0.000 0.453 58 V N 1.446 121.359 119.914 -0.000 0.000 2.488 58 V HA 0.380 4.504 4.120 0.007 0.000 0.277 58 V C 0.280 176.375 176.094 0.002 0.000 1.046 58 V CA -0.084 62.214 62.300 -0.003 0.000 0.986 58 V CB 0.826 32.647 31.823 -0.005 0.000 0.989 58 V HN 0.404 nan 8.190 nan 0.000 0.475 59 V N 2.636 122.547 119.914 -0.005 0.000 3.046 59 V HA 0.724 4.848 4.120 0.007 0.000 0.316 59 V C -0.426 175.652 176.094 -0.027 0.000 1.104 59 V CA -1.147 61.156 62.300 0.006 0.000 1.006 59 V CB 2.363 34.197 31.823 0.018 0.000 1.058 59 V HN 0.703 nan 8.190 nan 0.000 0.440 60 N N 1.383 120.071 118.700 -0.019 0.000 2.434 60 N HA 0.585 5.329 4.740 0.007 0.000 0.272 60 N C -0.737 174.634 175.510 -0.231 0.000 1.040 60 N CA -0.230 52.728 53.050 -0.153 0.000 0.956 60 N CB 1.594 40.021 38.487 -0.100 0.000 1.108 60 N HN 0.662 nan 8.380 nan 0.000 0.481 61 V N 3.449 123.146 119.914 -0.362 0.000 2.398 61 V HA 0.356 4.480 4.120 0.007 0.000 0.286 61 V C -0.941 174.906 176.094 -0.412 0.000 1.026 61 V CA -0.601 61.548 62.300 -0.250 0.000 0.868 61 V CB 0.281 32.019 31.823 -0.141 0.000 0.982 61 V HN 0.496 nan 8.190 nan 0.000 0.443 62 Y N 3.307 123.609 120.300 0.003 0.000 2.328 62 Y HA 0.418 4.972 4.550 0.007 0.000 0.336 62 Y C 0.454 176.353 175.900 -0.001 0.000 0.960 62 Y CA -0.747 57.353 58.100 0.001 0.000 1.134 62 Y CB 1.357 39.821 38.460 0.007 0.000 1.166 62 Y HN 0.566 nan 8.280 nan 0.000 0.464 63 N N 4.533 123.300 118.700 0.112 0.000 2.462 63 N HA 0.219 4.964 4.740 0.007 0.000 0.242 63 N C -0.969 174.587 175.510 0.076 0.000 1.010 63 N CA -0.402 52.689 53.050 0.068 0.000 0.939 63 N CB 0.382 38.886 38.487 0.028 0.000 1.127 63 N HN 0.713 nan 8.380 nan 0.000 0.509 64 R N 1.797 122.337 120.500 0.066 0.000 2.346 64 R HA 0.598 4.942 4.340 0.007 0.000 0.311 64 R C 0.197 176.514 176.300 0.027 0.000 0.983 64 R CA -0.880 55.246 56.100 0.044 0.000 0.880 64 R CB 1.573 31.892 30.300 0.031 0.000 1.100 64 R HN 0.489 nan 8.270 nan 0.000 0.453 65 G N 2.713 111.526 108.800 0.021 0.000 2.591 65 G HA2 0.455 4.419 3.960 0.007 0.000 0.306 65 G HA3 0.455 4.419 3.960 0.007 0.000 0.306 65 G C -0.627 174.276 174.900 0.005 0.000 1.334 65 G CA -0.826 44.283 45.100 0.014 0.000 0.981 65 G HN 0.330 nan 8.290 nan 0.000 0.491 66 L N 1.530 122.754 121.223 0.001 0.000 2.439 66 L HA 0.262 4.606 4.340 0.007 0.000 0.269 66 L C -0.098 176.775 176.870 0.004 0.000 1.179 66 L CA -0.587 54.250 54.840 -0.006 0.000 0.828 66 L CB 0.677 42.733 42.059 -0.005 0.000 1.106 66 L HN 0.372 nan 8.230 nan 0.000 0.467 67 N N -0.519 118.184 118.700 0.005 0.000 2.272 67 N HA 0.216 4.961 4.740 0.007 0.000 0.305 67 N C 0.806 176.337 175.510 0.034 0.000 1.103 67 N CA -0.288 52.775 53.050 0.021 0.000 0.791 67 N CB 1.924 40.427 38.487 0.026 0.000 1.356 67 N HN 0.617 nan 8.380 nan 0.000 0.486 68 T N -1.268 113.308 114.554 0.036 0.000 2.737 68 T HA -0.217 4.138 4.350 0.007 0.000 0.269 68 T C 1.463 176.204 174.700 0.068 0.000 1.040 68 T CA 1.300 63.427 62.100 0.045 0.000 1.142 68 T CB -0.094 68.794 68.868 0.033 0.000 0.861 68 T HN 0.439 nan 8.240 nan 0.000 0.456 69 N N 1.444 120.185 118.700 0.067 0.000 2.058 69 N HA -0.085 4.659 4.740 0.007 0.000 0.191 69 N C 2.095 177.712 175.510 0.179 0.000 1.037 69 N CA 1.719 54.827 53.050 0.097 0.000 0.848 69 N CB -0.924 37.604 38.487 0.067 0.000 1.021 69 N HN 0.437 nan 8.380 nan 0.000 0.422 70 S N 0.664 116.419 115.700 0.091 0.000 2.400 70 S HA -0.226 4.248 4.470 0.007 0.000 0.234 70 S C -0.086 174.416 174.600 -0.163 0.000 1.049 70 S CA 1.327 59.520 58.200 -0.011 0.000 1.039 70 S CB -0.991 62.180 63.200 -0.049 0.000 0.856 70 S HN 0.766 nan 8.310 nan 0.000 0.465 71 H N 1.514 120.586 119.070 0.004 0.000 2.387 71 H HA -0.200 4.360 4.556 0.007 0.000 0.315 71 H C -0.103 175.226 175.328 0.002 0.000 0.955 71 H CA 0.921 56.971 56.048 0.003 0.000 1.046 71 H CB -2.597 27.167 29.762 0.002 0.000 1.615 71 H HN 0.531 nan 8.280 nan 0.000 0.346 72 N N -1.231 117.418 118.700 -0.084 0.000 2.878 72 N HA -0.175 4.570 4.740 0.007 0.000 0.247 72 N C -0.683 174.740 175.510 -0.145 0.000 1.021 72 N CA 1.297 54.295 53.050 -0.087 0.000 0.873 72 N CB -0.771 37.692 38.487 -0.041 0.000 1.128 72 N HN 0.788 nan 8.380 nan 0.000 0.571 73 Q N 0.427 120.097 119.800 -0.215 0.000 2.331 73 Q HA 0.453 4.797 4.340 0.007 0.000 0.267 73 Q C 0.315 176.250 176.000 -0.107 0.000 1.006 73 Q CA -0.560 55.132 55.803 -0.185 0.000 0.818 73 Q CB 1.926 30.497 28.738 -0.279 0.000 1.276 73 Q HN 0.296 nan 8.270 nan 0.000 0.450 74 L N 2.596 123.775 121.223 -0.072 0.000 2.453 74 L HA 0.147 4.492 4.340 0.007 0.000 0.272 74 L C 0.584 177.432 176.870 -0.036 0.000 1.182 74 L CA 0.556 55.370 54.840 -0.043 0.000 0.858 74 L CB 0.360 42.399 42.059 -0.034 0.000 1.120 74 L HN 0.434 nan 8.230 nan 0.000 0.474 75 E N 3.566 123.756 120.200 -0.016 0.000 2.343 75 E HA 0.409 4.764 4.350 0.007 0.000 0.270 75 E C -1.067 175.545 176.600 0.020 0.000 0.895 75 E CA -1.044 55.355 56.400 -0.001 0.000 0.767 75 E CB 2.619 32.321 29.700 0.003 0.000 1.248 75 E HN 0.313 nan 8.360 nan 0.000 0.440 76 I N 2.950 123.542 120.570 0.036 0.000 2.494 76 I HA 0.058 4.233 4.170 0.007 0.000 0.289 76 I C 1.566 177.717 176.117 0.057 0.000 1.106 76 I CA 0.590 61.931 61.300 0.069 0.000 1.369 76 I CB -0.249 37.815 38.000 0.105 0.000 1.410 76 I HN 0.458 nan 8.210 nan 0.000 0.523 77 R N 3.463 123.994 120.500 0.051 0.000 2.057 77 R HA 0.043 4.387 4.340 0.007 0.000 0.229 77 R C 0.078 176.404 176.300 0.043 0.000 1.136 77 R CA 1.053 57.178 56.100 0.041 0.000 0.952 77 R CB 0.115 30.436 30.300 0.034 0.000 0.848 77 R HN 0.601 nan 8.270 nan 0.000 0.430 78 T N 0.895 115.475 114.554 0.043 0.000 2.894 78 T HA 0.487 4.841 4.350 0.007 0.000 0.309 78 T C -1.285 173.423 174.700 0.012 0.000 1.208 78 T CA -0.846 61.270 62.100 0.026 0.000 1.016 78 T CB 2.211 71.088 68.868 0.014 0.000 1.192 78 T HN 0.081 nan 8.240 nan 0.000 0.491 79 L N -0.587 120.619 121.223 -0.027 0.000 2.371 79 L HA 1.100 5.445 4.340 0.007 0.000 0.262 79 L C 0.003 176.776 176.870 -0.163 0.000 1.006 79 L CA -0.388 54.380 54.840 -0.119 0.000 0.818 79 L CB 1.677 43.674 42.059 -0.104 0.000 1.354 79 L HN 0.896 nan 8.230 nan 0.000 0.415 80 G N 0.147 108.805 108.800 -0.237 0.000 2.772 80 G HA2 0.728 4.692 3.960 0.007 0.000 0.284 80 G HA3 0.728 4.692 3.960 0.007 0.000 0.284 80 G C -1.448 173.329 174.900 -0.205 0.000 1.217 80 G CA -0.249 44.737 45.100 -0.190 0.000 0.831 80 G HN 0.778 nan 8.290 nan 0.000 0.523 81 S N -2.014 113.600 115.700 -0.143 0.000 2.745 81 S HA 0.936 5.410 4.470 0.007 0.000 0.306 81 S C -0.216 174.333 174.600 -0.085 0.000 1.137 81 S CA -0.044 58.089 58.200 -0.112 0.000 0.900 81 S CB 1.845 65.000 63.200 -0.074 0.000 1.176 81 S HN 1.641 nan 8.310 nan 0.000 0.520 82 G N -0.330 108.435 108.800 -0.057 0.000 2.673 82 G HA2 0.562 4.526 3.960 0.007 0.000 0.292 82 G HA3 0.562 4.526 3.960 0.007 0.000 0.292 82 G C -2.120 172.768 174.900 -0.021 0.000 1.450 82 G CA -0.453 44.625 45.100 -0.038 0.000 0.837 82 G HN 0.611 nan 8.290 nan 0.000 0.505 83 V N 1.548 121.456 119.914 -0.011 0.000 2.407 83 V HA 0.369 4.493 4.120 0.007 0.000 0.291 83 V C 0.217 176.310 176.094 -0.002 0.000 1.018 83 V CA -0.600 61.697 62.300 -0.004 0.000 0.842 83 V CB 1.470 33.295 31.823 0.005 0.000 0.996 83 V HN 0.668 nan 8.190 nan 0.000 0.426 84 I N 6.237 126.800 120.570 -0.010 0.000 2.483 84 I HA 0.029 4.203 4.170 0.007 0.000 0.291 84 I C 1.323 177.442 176.117 0.003 0.000 1.112 84 I CA -0.015 61.277 61.300 -0.014 0.000 1.350 84 I CB 0.809 38.788 38.000 -0.035 0.000 1.419 84 I HN 0.636 nan 8.210 nan 0.000 0.523 85 M N 4.059 123.675 119.600 0.025 0.000 2.160 85 M HA 0.013 4.498 4.480 0.007 0.000 0.264 85 M C 0.522 176.842 176.300 0.034 0.000 1.073 85 M CA 1.317 56.637 55.300 0.033 0.000 1.142 85 M CB -1.176 31.453 32.600 0.048 0.000 1.358 85 M HN 0.632 nan 8.290 nan 0.000 0.422 86 D N -2.060 118.371 120.400 0.052 0.000 2.636 86 D HA 0.200 4.845 4.640 0.007 0.000 0.275 86 D C 0.493 176.805 176.300 0.021 0.000 1.130 86 D CA -0.596 53.431 54.000 0.045 0.000 1.031 86 D CB 0.664 41.509 40.800 0.075 0.000 1.451 86 D HN -0.119 nan 8.370 nan 0.000 0.505 87 Q N -0.547 119.260 119.800 0.012 0.000 2.224 87 Q HA -0.024 4.320 4.340 0.007 0.000 0.203 87 Q C 1.681 177.656 176.000 -0.040 0.000 0.970 87 Q CA 0.850 56.644 55.803 -0.015 0.000 0.865 87 Q CB -0.044 28.691 28.738 -0.006 0.000 0.922 87 Q HN 0.476 nan 8.270 nan 0.000 0.445 88 R N -0.580 119.912 120.500 -0.014 0.000 2.200 88 R HA -0.106 4.239 4.340 0.007 0.000 0.234 88 R C 1.260 177.414 176.300 -0.244 0.000 1.127 88 R CA 0.902 56.955 56.100 -0.078 0.000 0.989 88 R CB -0.027 30.298 30.300 0.041 0.000 0.869 88 R HN 0.382 nan 8.270 nan 0.000 0.459 89 G N -0.794 107.880 108.800 -0.209 0.000 2.135 89 G HA2 -0.249 3.715 3.960 0.007 0.000 0.183 89 G HA3 -0.249 3.715 3.960 0.007 0.000 0.183 89 G C -0.426 174.295 174.900 -0.298 0.000 1.004 89 G CA -0.658 44.274 45.100 -0.281 0.000 0.677 89 G HN 0.272 nan 8.290 nan 0.000 0.512 90 Y N 0.080 120.339 120.300 -0.068 0.000 2.359 90 Y HA 0.624 5.178 4.550 0.007 0.000 0.334 90 Y C 1.161 177.030 175.900 -0.052 0.000 1.058 90 Y CA -0.374 57.695 58.100 -0.053 0.000 1.244 90 Y CB 0.782 39.220 38.460 -0.036 0.000 1.187 90 Y HN 0.130 nan 8.280 nan 0.000 0.510 91 I N 5.010 125.641 120.570 0.102 0.000 2.509 91 I HA 0.348 4.522 4.170 0.007 0.000 0.293 91 I C -0.522 175.619 176.117 0.040 0.000 1.020 91 I CA -0.734 60.589 61.300 0.038 0.000 1.088 91 I CB 1.830 39.824 38.000 -0.010 0.000 1.267 91 I HN 0.458 nan 8.210 nan 0.000 0.430 92 I N 4.318 124.903 120.570 0.024 0.000 2.440 92 I HA 0.421 4.595 4.170 0.007 0.000 0.294 92 I C 0.240 176.355 176.117 -0.004 0.000 0.995 92 I CA 0.142 61.450 61.300 0.013 0.000 1.306 92 I CB 1.834 39.844 38.000 0.016 0.000 1.407 92 I HN 0.567 nan 8.210 nan 0.000 0.501 93 T N 4.060 118.604 114.554 -0.015 0.000 2.769 93 T HA 0.299 4.654 4.350 0.007 0.000 0.306 93 T C -0.997 173.670 174.700 -0.054 0.000 1.400 93 T CA -0.782 61.292 62.100 -0.042 0.000 1.007 93 T CB 1.266 70.098 68.868 -0.061 0.000 1.392 93 T HN 0.456 nan 8.240 nan 0.000 0.500 94 N N 2.010 120.645 118.700 -0.109 0.000 2.525 94 N HA 0.252 4.997 4.740 0.007 0.000 0.271 94 N C 0.949 176.354 175.510 -0.176 0.000 1.194 94 N CA -0.232 52.734 53.050 -0.141 0.000 0.964 94 N CB 1.333 39.642 38.487 -0.296 0.000 1.126 94 N HN 0.643 nan 8.380 nan 0.000 0.452 95 K N 1.389 121.756 120.400 -0.055 0.000 2.057 95 K HA -0.163 4.162 4.320 0.007 0.000 0.207 95 K C 1.557 178.138 176.600 -0.032 0.000 1.049 95 K CA 1.112 57.386 56.287 -0.022 0.000 0.931 95 K CB -0.078 32.442 32.500 0.033 0.000 0.714 95 K HN 0.674 nan 8.250 nan 0.000 0.440 96 H N -0.610 118.462 119.070 0.004 0.000 2.543 96 H HA -0.040 4.521 4.556 0.008 0.000 0.286 96 H C 1.701 177.027 175.328 -0.003 0.000 1.037 96 H CA 0.965 57.014 56.048 0.002 0.000 1.250 96 H CB -0.359 29.404 29.762 0.003 0.000 1.373 96 H HN 0.045 nan 8.280 nan 0.000 0.580 97 V N 1.769 121.452 119.914 -0.385 0.000 2.591 97 V HA -0.166 3.958 4.120 0.007 0.000 0.249 97 V C 2.226 178.260 176.094 -0.101 0.000 1.053 97 V CA 1.621 63.773 62.300 -0.247 0.000 1.068 97 V CB -0.328 31.319 31.823 -0.293 0.000 0.689 97 V HN 0.502 nan 8.190 nan 0.000 0.462 98 I N -2.843 117.681 120.570 -0.077 0.000 4.018 98 I HA 0.348 4.523 4.170 0.007 0.000 0.337 98 I C 0.351 176.465 176.117 -0.006 0.000 1.327 98 I CA -0.725 60.557 61.300 -0.030 0.000 1.100 98 I CB -0.725 37.259 38.000 -0.027 0.000 1.025 98 I HN -0.026 nan 8.210 nan 0.000 0.396 99 N N 2.991 121.693 118.700 0.003 0.000 2.412 99 N HA -0.006 4.739 4.740 0.007 0.000 0.258 99 N C -0.104 175.417 175.510 0.019 0.000 1.236 99 N CA 0.739 53.799 53.050 0.018 0.000 0.882 99 N CB -0.137 38.370 38.487 0.035 0.000 1.066 99 N HN 0.181 nan 8.380 nan 0.000 0.465 100 D N -1.129 119.281 120.400 0.017 0.000 2.723 100 D HA -0.185 4.460 4.640 0.007 0.000 0.236 100 D C -0.688 175.622 176.300 0.017 0.000 1.138 100 D CA 0.773 54.783 54.000 0.017 0.000 0.676 100 D CB -1.295 39.516 40.800 0.018 0.000 1.069 100 D HN 0.594 nan 8.370 nan 0.000 0.430 101 A N 0.370 123.200 122.820 0.017 0.000 2.260 101 A HA 0.395 4.720 4.320 0.007 0.000 0.308 101 A C 1.150 178.745 177.584 0.018 0.000 1.254 101 A CA -0.584 51.464 52.037 0.019 0.000 0.874 101 A CB 0.838 19.851 19.000 0.020 0.000 1.153 101 A HN -0.041 nan 8.150 nan 0.000 0.527 102 D N 0.673 121.083 120.400 0.017 0.000 2.144 102 D HA -0.063 4.582 4.640 0.007 0.000 0.200 102 D C 0.699 177.008 176.300 0.015 0.000 0.978 102 D CA 1.502 55.511 54.000 0.013 0.000 0.833 102 D CB 0.373 41.179 40.800 0.009 0.000 0.961 102 D HN 0.740 nan 8.370 nan 0.000 0.470 103 Q N -0.212 119.601 119.800 0.020 0.000 2.379 103 Q HA 0.500 4.845 4.340 0.007 0.000 0.278 103 Q C -1.739 174.285 176.000 0.039 0.000 1.068 103 Q CA -0.540 55.278 55.803 0.025 0.000 0.816 103 Q CB 2.080 30.829 28.738 0.019 0.000 1.387 103 Q HN -0.062 nan 8.270 nan 0.000 0.413 104 I N 3.888 124.485 120.570 0.046 0.000 2.418 104 I HA 0.391 4.565 4.170 0.007 0.000 0.287 104 I C -0.719 175.450 176.117 0.088 0.000 1.008 104 I CA -0.835 60.503 61.300 0.063 0.000 1.104 104 I CB 1.545 39.572 38.000 0.045 0.000 1.264 104 I HN 0.497 nan 8.210 nan 0.000 0.438 105 I N 7.035 127.686 120.570 0.134 0.000 2.404 105 I HA 0.403 4.578 4.170 0.007 0.000 0.293 105 I C -0.133 176.128 176.117 0.240 0.000 0.992 105 I CA -0.770 60.629 61.300 0.166 0.000 1.149 105 I CB 1.998 40.073 38.000 0.126 0.000 1.315 105 I HN 0.135 nan 8.210 nan 0.000 0.446 106 V N 5.654 125.698 119.914 0.216 0.000 2.384 106 V HA 0.680 4.805 4.120 0.007 0.000 0.287 106 V C 0.209 176.462 176.094 0.265 0.000 1.020 106 V CA -0.646 61.780 62.300 0.210 0.000 0.850 106 V CB 1.651 33.557 31.823 0.139 0.000 0.987 106 V HN 0.858 nan 8.190 nan 0.000 0.436 107 A N 5.894 128.868 122.820 0.257 0.000 2.304 107 A HA 0.849 5.174 4.320 0.007 0.000 0.314 107 A C -0.894 176.795 177.584 0.175 0.000 1.187 107 A CA -0.453 51.725 52.037 0.234 0.000 0.810 107 A CB 0.772 19.946 19.000 0.291 0.000 1.183 107 A HN 0.659 nan 8.150 nan 0.000 0.487 108 L N 1.255 122.583 121.223 0.176 0.000 2.439 108 L HA 0.288 4.632 4.340 0.007 0.000 0.259 108 L C 1.622 178.550 176.870 0.096 0.000 1.129 108 L CA 0.112 55.030 54.840 0.129 0.000 0.803 108 L CB 0.559 42.712 42.059 0.157 0.000 1.161 108 L HN 0.738 nan 8.230 nan 0.000 0.462 109 Q N 0.638 120.480 119.800 0.070 0.000 2.297 109 Q HA -0.138 4.207 4.340 0.007 0.000 0.204 109 Q C 1.082 177.113 176.000 0.051 0.000 0.962 109 Q CA 1.078 56.915 55.803 0.056 0.000 0.879 109 Q CB -0.273 28.491 28.738 0.042 0.000 0.947 109 Q HN 0.829 nan 8.270 nan 0.000 0.462 110 D N -1.076 119.357 120.400 0.056 0.000 2.363 110 D HA 0.018 4.662 4.640 0.007 0.000 0.220 110 D C 1.200 177.525 176.300 0.042 0.000 0.994 110 D CA 1.037 55.066 54.000 0.047 0.000 0.890 110 D CB -0.030 40.800 40.800 0.051 0.000 0.906 110 D HN 0.265 nan 8.370 nan 0.000 0.530 111 G N -0.308 108.521 108.800 0.049 0.000 2.238 111 G HA2 -0.270 3.695 3.960 0.007 0.000 0.217 111 G HA3 -0.270 3.695 3.960 0.007 0.000 0.217 111 G C 0.309 175.218 174.900 0.014 0.000 0.996 111 G CA -0.257 44.861 45.100 0.029 0.000 0.632 111 G HN 0.396 nan 8.290 nan 0.000 0.503 112 R N 0.355 120.878 120.500 0.038 0.000 2.570 112 R HA 0.447 4.791 4.340 0.007 0.000 0.277 112 R C -0.232 176.055 176.300 -0.022 0.000 1.039 112 R CA 0.237 56.324 56.100 -0.022 0.000 1.065 112 R CB 1.152 31.523 30.300 0.118 0.000 0.964 112 R HN 0.110 nan 8.270 nan 0.000 0.428 113 V N 4.982 124.747 119.914 -0.248 0.000 2.555 113 V HA 0.505 4.630 4.120 0.007 0.000 0.302 113 V C -0.706 175.138 176.094 -0.417 0.000 1.038 113 V CA -0.569 61.641 62.300 -0.149 0.000 0.887 113 V CB 1.450 33.212 31.823 -0.101 0.000 0.991 113 V HN 0.515 nan 8.190 nan 0.000 0.434 114 F N 1.290 121.248 119.950 0.013 0.000 2.603 114 F HA 0.513 5.045 4.527 0.007 0.000 0.317 114 F C 0.141 175.947 175.800 0.010 0.000 1.066 114 F CA -0.873 57.130 58.000 0.004 0.000 0.941 114 F CB 1.865 40.864 39.000 -0.001 0.000 1.291 114 F HN 0.464 nan 8.300 nan 0.000 0.472 115 E N 1.624 121.936 120.200 0.187 0.000 2.081 115 E HA 0.626 4.980 4.350 0.007 0.000 0.281 115 E C -0.830 175.836 176.600 0.109 0.000 0.986 115 E CA -0.596 55.871 56.400 0.112 0.000 0.796 115 E CB 0.970 30.708 29.700 0.062 0.000 1.085 115 E HN 0.732 nan 8.360 nan 0.000 0.398 116 A N 4.212 127.085 122.820 0.089 0.000 2.351 116 A HA 0.351 4.676 4.320 0.007 0.000 0.257 116 A C -0.766 176.838 177.584 0.033 0.000 1.087 116 A CA -0.532 51.536 52.037 0.051 0.000 0.798 116 A CB 0.538 19.564 19.000 0.043 0.000 1.033 116 A HN 0.614 nan 8.150 nan 0.000 0.488 117 L N 2.426 123.658 121.223 0.015 0.000 2.305 117 L HA 0.503 4.847 4.340 0.007 0.000 0.284 117 L C -0.639 176.246 176.870 0.025 0.000 1.013 117 L CA -0.714 54.136 54.840 0.017 0.000 0.819 117 L CB 1.416 43.479 42.059 0.007 0.000 1.227 117 L HN 0.614 nan 8.230 nan 0.000 0.417 118 L N 6.486 127.725 121.223 0.027 0.000 2.515 118 L HA 0.171 4.516 4.340 0.007 0.000 0.281 118 L C 0.717 177.610 176.870 0.039 0.000 1.131 118 L CA 0.611 55.469 54.840 0.029 0.000 0.905 118 L CB 0.672 42.743 42.059 0.021 0.000 1.246 118 L HN 0.667 nan 8.230 nan 0.000 0.463 119 V N 4.703 124.653 119.914 0.059 0.000 2.307 119 V HA 0.225 4.349 4.120 0.007 0.000 0.245 119 V C 1.282 177.397 176.094 0.036 0.000 1.045 119 V CA 1.374 63.717 62.300 0.072 0.000 1.024 119 V CB -1.001 30.896 31.823 0.125 0.000 0.651 119 V HN 0.962 nan 8.190 nan 0.000 0.449 120 G N -1.074 107.739 108.800 0.023 0.000 2.489 120 G HA2 0.529 4.493 3.960 0.007 0.000 0.291 120 G HA3 0.529 4.493 3.960 0.007 0.000 0.291 120 G C -1.192 173.708 174.900 -0.001 0.000 1.487 120 G CA 0.221 45.324 45.100 0.006 0.000 0.795 120 G HN 0.530 nan 8.290 nan 0.000 0.513 121 S N -0.796 114.901 115.700 -0.006 0.000 2.564 121 S HA 0.769 5.244 4.470 0.007 0.000 0.274 121 S C -1.957 172.633 174.600 -0.017 0.000 1.124 121 S CA -0.690 57.505 58.200 -0.009 0.000 0.869 121 S CB 2.702 65.901 63.200 -0.002 0.000 1.105 121 S HN 0.842 nan 8.310 nan 0.000 0.472 122 D N 0.556 120.944 120.400 -0.021 0.000 2.620 122 D HA 0.453 5.097 4.640 0.007 0.000 0.252 122 D C 1.124 177.407 176.300 -0.029 0.000 1.207 122 D CA -0.206 53.772 54.000 -0.036 0.000 0.884 122 D CB 2.030 42.797 40.800 -0.055 0.000 1.262 122 D HN 0.489 nan 8.370 nan 0.000 0.552 123 S N 3.304 118.986 115.700 -0.030 0.000 2.399 123 S HA -0.181 4.293 4.470 0.007 0.000 0.231 123 S C 1.833 176.412 174.600 -0.034 0.000 1.022 123 S CA 0.418 58.608 58.200 -0.016 0.000 0.983 123 S CB -0.245 62.948 63.200 -0.012 0.000 0.803 123 S HN 0.482 nan 8.310 nan 0.000 0.480 124 L N 2.794 123.971 121.223 -0.078 0.000 2.017 124 L HA -0.015 4.329 4.340 0.007 0.000 0.208 124 L C 2.638 179.454 176.870 -0.090 0.000 1.073 124 L CA 2.410 57.187 54.840 -0.105 0.000 0.745 124 L CB -1.110 40.841 42.059 -0.179 0.000 0.894 124 L HN 0.672 nan 8.230 nan 0.000 0.432 125 T N -5.022 109.479 114.554 -0.087 0.000 3.060 125 T HA 0.096 4.451 4.350 0.007 0.000 0.249 125 T C 0.827 175.510 174.700 -0.028 0.000 1.079 125 T CA 0.392 62.436 62.100 -0.094 0.000 1.013 125 T CB -0.194 68.609 68.868 -0.108 0.000 0.975 125 T HN 0.346 nan 8.240 nan 0.000 0.518 126 D N 0.375 120.781 120.400 0.010 0.000 2.723 126 D HA -0.136 4.508 4.640 0.007 0.000 0.236 126 D C -0.676 175.660 176.300 0.060 0.000 1.138 126 D CA 0.356 54.402 54.000 0.076 0.000 0.676 126 D CB -1.800 39.094 40.800 0.157 0.000 1.069 126 D HN 0.584 nan 8.370 nan 0.000 0.430 127 L N -0.510 120.721 121.223 0.013 0.000 2.333 127 L HA 0.887 5.231 4.340 0.007 0.000 0.269 127 L C 0.354 177.219 176.870 -0.010 0.000 1.010 127 L CA -0.575 54.264 54.840 -0.001 0.000 0.818 127 L CB 1.953 44.002 42.059 -0.018 0.000 1.306 127 L HN 0.170 nan 8.230 nan 0.000 0.430 128 A N 2.033 124.845 122.820 -0.013 0.000 2.515 128 A HA 0.821 5.146 4.320 0.007 0.000 0.298 128 A C -1.430 176.153 177.584 -0.002 0.000 1.059 128 A CA -0.471 51.560 52.037 -0.011 0.000 0.698 128 A CB 1.978 20.968 19.000 -0.017 0.000 1.289 128 A HN 0.326 nan 8.150 nan 0.000 0.404 129 V N 2.166 122.087 119.914 0.011 0.000 2.628 129 V HA 0.639 4.763 4.120 0.007 0.000 0.306 129 V C -0.339 175.794 176.094 0.064 0.000 1.045 129 V CA -0.390 61.934 62.300 0.040 0.000 0.905 129 V CB 1.449 33.294 31.823 0.037 0.000 0.997 129 V HN 0.791 nan 8.190 nan 0.000 0.436 130 L N 2.930 124.200 121.223 0.078 0.000 2.333 130 L HA 0.771 5.116 4.340 0.007 0.000 0.263 130 L C -0.736 176.160 176.870 0.044 0.000 1.014 130 L CA -0.991 53.880 54.840 0.052 0.000 0.820 130 L CB 2.336 44.404 42.059 0.015 0.000 1.352 130 L HN 0.491 nan 8.230 nan 0.000 0.421 131 K N 2.187 122.569 120.400 -0.030 0.000 2.427 131 K HA 0.787 5.112 4.320 0.007 0.000 0.252 131 K C -1.312 175.190 176.600 -0.163 0.000 0.931 131 K CA -0.413 55.769 56.287 -0.175 0.000 0.793 131 K CB 1.740 34.125 32.500 -0.192 0.000 1.211 131 K HN 0.575 nan 8.250 nan 0.000 0.426 132 I N -1.025 119.394 120.570 -0.251 0.000 3.074 132 I HA 0.532 4.706 4.170 0.007 0.000 0.310 132 I C -0.950 175.016 176.117 -0.250 0.000 1.153 132 I CA -1.277 59.879 61.300 -0.239 0.000 0.993 132 I CB 2.259 39.991 38.000 -0.447 0.000 1.237 132 I HN 0.533 nan 8.210 nan 0.000 0.443 133 N N 2.044 120.684 118.700 -0.099 0.000 2.411 133 N HA 0.251 4.995 4.740 0.007 0.000 0.261 133 N C 0.507 175.960 175.510 -0.094 0.000 1.248 133 N CA 0.361 53.405 53.050 -0.010 0.000 0.885 133 N CB 1.044 39.650 38.487 0.199 0.000 1.062 133 N HN 0.748 nan 8.380 nan 0.000 0.471 134 A N 2.215 124.986 122.820 -0.082 0.000 2.345 134 A HA 0.069 4.394 4.320 0.007 0.000 0.225 134 A C 0.530 178.105 177.584 -0.015 0.000 1.243 134 A CA -0.225 51.760 52.037 -0.087 0.000 0.875 134 A CB 0.096 19.034 19.000 -0.103 0.000 0.929 134 A HN 0.570 nan 8.150 nan 0.000 0.502 135 T N 1.672 116.245 114.554 0.031 0.000 2.829 135 T HA 0.456 4.810 4.350 0.007 0.000 0.293 135 T C 0.704 175.440 174.700 0.061 0.000 0.970 135 T CA 1.221 63.347 62.100 0.044 0.000 1.168 135 T CB 0.133 69.033 68.868 0.054 0.000 0.911 135 T HN 1.555 nan 8.240 nan 0.000 0.535 136 G N 2.519 111.343 108.800 0.039 0.000 2.746 136 G HA2 0.181 4.145 3.960 0.007 0.000 0.685 136 G HA3 0.181 4.145 3.960 0.007 0.000 0.685 136 G C 0.067 174.986 174.900 0.031 0.000 1.350 136 G CA -0.729 44.396 45.100 0.042 0.000 0.837 136 G HN 1.011 nan 8.290 nan 0.000 0.564 137 G N -0.897 107.920 108.800 0.029 0.000 2.398 137 G HA2 0.566 4.530 3.960 0.007 0.000 0.246 137 G HA3 0.566 4.530 3.960 0.007 0.000 0.246 137 G C 0.056 174.966 174.900 0.016 0.000 1.289 137 G CA -0.266 44.845 45.100 0.018 0.000 0.869 137 G HN 0.927 nan 8.290 nan 0.000 0.543 138 L N 3.630 124.849 121.223 -0.006 0.000 2.362 138 L HA 0.337 4.681 4.340 0.007 0.000 0.275 138 L C -2.147 174.713 176.870 -0.017 0.000 0.998 138 L CA -1.960 52.866 54.840 -0.024 0.000 0.820 138 L CB 2.885 44.901 42.059 -0.071 0.000 1.270 138 L HN 0.359 nan 8.230 nan 0.000 0.415 139 P HA 0.179 nan 4.420 nan 0.000 0.276 139 P C -0.756 176.536 177.300 -0.013 0.000 1.230 139 P CA -0.227 62.869 63.100 -0.006 0.000 0.776 139 P CB 0.906 32.607 31.700 0.003 0.000 0.888 140 T N 0.275 114.823 114.554 -0.010 0.000 2.885 140 T HA 0.524 4.879 4.350 0.007 0.000 0.285 140 T C -0.059 174.634 174.700 -0.012 0.000 1.019 140 T CA -0.987 61.107 62.100 -0.010 0.000 1.010 140 T CB 0.867 69.731 68.868 -0.006 0.000 1.022 140 T HN 0.151 nan 8.240 nan 0.000 0.466 141 I N 3.492 124.054 120.570 -0.013 0.000 2.533 141 I HA 0.323 4.497 4.170 0.007 0.000 0.284 141 I C -2.316 173.780 176.117 -0.035 0.000 1.109 141 I CA -2.150 59.137 61.300 -0.022 0.000 1.412 141 I CB 0.313 38.301 38.000 -0.020 0.000 1.396 141 I HN 0.491 nan 8.210 nan 0.000 0.543 142 P HA 0.199 nan 4.420 nan 0.000 0.263 142 P C -1.012 176.228 177.300 -0.101 0.000 1.195 142 P CA 0.514 63.578 63.100 -0.060 0.000 0.762 142 P CB 0.169 31.835 31.700 -0.057 0.000 0.799 143 I N 2.962 123.472 120.570 -0.101 0.000 2.533 143 I HA 0.359 4.533 4.170 0.007 0.000 0.290 143 I C -0.152 175.881 176.117 -0.140 0.000 1.056 143 I CA -0.702 60.504 61.300 -0.157 0.000 1.057 143 I CB 2.349 40.299 38.000 -0.082 0.000 1.240 143 I HN 0.210 nan 8.210 nan 0.000 0.423 144 N N 4.345 122.905 118.700 -0.233 0.000 2.531 144 N HA 0.437 5.181 4.740 0.007 0.000 0.268 144 N C 0.183 175.671 175.510 -0.037 0.000 1.023 144 N CA -0.343 52.634 53.050 -0.121 0.000 0.896 144 N CB 2.042 40.460 38.487 -0.115 0.000 1.233 144 N HN 0.741 nan 8.380 nan 0.000 0.512 145 A N 3.801 126.675 122.820 0.090 0.000 2.014 145 A HA -0.007 4.317 4.320 0.007 0.000 0.218 145 A C 1.891 179.586 177.584 0.185 0.000 1.163 145 A CA 0.936 53.111 52.037 0.231 0.000 0.652 145 A CB -0.062 19.025 19.000 0.145 0.000 0.808 145 A HN 0.707 nan 8.150 nan 0.000 0.449 146 R N -1.092 119.469 120.500 0.102 0.000 2.236 146 R HA 0.039 4.384 4.340 0.007 0.000 0.208 146 R C 0.630 176.981 176.300 0.085 0.000 1.036 146 R CA 0.043 56.190 56.100 0.078 0.000 1.001 146 R CB -0.059 30.270 30.300 0.048 0.000 0.896 146 R HN 0.287 nan 8.270 nan 0.000 0.464 147 R N 1.102 121.658 120.500 0.093 0.000 2.489 147 R HA 0.057 4.402 4.340 0.007 0.000 0.287 147 R C -0.992 175.372 176.300 0.106 0.000 1.053 147 R CA 0.251 56.392 56.100 0.068 0.000 1.036 147 R CB 0.673 30.966 30.300 -0.013 0.000 0.966 147 R HN -0.200 nan 8.270 nan 0.000 0.432 148 V N 8.838 128.752 119.914 0.001 0.000 2.328 148 V HA 0.343 4.467 4.120 0.007 0.000 0.278 148 V C -2.079 173.769 176.094 -0.410 0.000 1.021 148 V CA -2.058 60.146 62.300 -0.160 0.000 0.838 148 V CB 1.531 33.232 31.823 -0.202 0.000 0.999 148 V HN 0.832 nan 8.190 nan 0.000 0.447 149 P HA 0.239 nan 4.420 nan 0.000 0.267 149 P C -0.793 176.326 177.300 -0.303 0.000 1.209 149 P CA 0.222 63.233 63.100 -0.149 0.000 0.763 149 P CB 0.149 31.861 31.700 0.021 0.000 0.816 150 H N 1.201 120.302 119.070 0.051 0.000 2.569 150 H HA 0.416 4.977 4.556 0.007 0.000 0.357 150 H C 0.333 175.680 175.328 0.031 0.000 1.153 150 H CA -0.999 55.072 56.048 0.037 0.000 1.193 150 H CB 1.038 30.819 29.762 0.030 0.000 1.602 150 H HN 0.296 nan 8.280 nan 0.000 0.523 151 I N 2.160 122.824 120.570 0.158 0.000 2.668 151 I HA 0.029 4.203 4.170 0.007 0.000 0.285 151 I C 1.211 177.374 176.117 0.077 0.000 1.168 151 I CA 1.271 62.625 61.300 0.090 0.000 1.424 151 I CB 0.358 38.399 38.000 0.069 0.000 1.377 151 I HN 1.107 nan 8.210 nan 0.000 0.560 152 G N 4.110 112.941 108.800 0.051 0.000 2.213 152 G HA2 -0.205 3.759 3.960 0.007 0.000 0.226 152 G HA3 -0.205 3.759 3.960 0.007 0.000 0.226 152 G C -0.026 174.898 174.900 0.039 0.000 0.992 152 G CA -0.538 44.584 45.100 0.038 0.000 0.632 152 G HN 0.584 nan 8.290 nan 0.000 0.511 153 D N 1.030 121.464 120.400 0.056 0.000 2.458 153 D HA 0.380 5.024 4.640 0.007 0.000 0.243 153 D C 0.947 177.250 176.300 0.005 0.000 1.146 153 D CA 0.048 54.075 54.000 0.046 0.000 0.877 153 D CB 1.548 42.385 40.800 0.062 0.000 1.176 153 D HN 0.194 nan 8.370 nan 0.000 0.461 154 V N 2.931 122.837 119.914 -0.014 0.000 2.572 154 V HA 0.195 4.319 4.120 0.007 0.000 0.291 154 V C 0.582 176.599 176.094 -0.130 0.000 1.039 154 V CA -0.106 62.140 62.300 -0.089 0.000 1.055 154 V CB 0.946 32.697 31.823 -0.120 0.000 0.969 154 V HN 0.381 nan 8.190 nan 0.000 0.482 155 V N 4.068 123.890 119.914 -0.153 0.000 2.962 155 V HA 0.727 4.852 4.120 0.007 0.000 0.313 155 V C -0.829 175.163 176.094 -0.171 0.000 1.099 155 V CA -1.004 61.216 62.300 -0.133 0.000 0.971 155 V CB 2.126 33.909 31.823 -0.067 0.000 1.028 155 V HN 0.593 nan 8.190 nan 0.000 0.430 156 L N 2.590 123.731 121.223 -0.137 0.000 2.346 156 L HA 0.909 5.253 4.340 0.007 0.000 0.276 156 L C 0.189 177.023 176.870 -0.061 0.000 1.006 156 L CA -0.877 53.895 54.840 -0.114 0.000 0.817 156 L CB 1.979 43.972 42.059 -0.109 0.000 1.272 156 L HN 0.950 nan 8.230 nan 0.000 0.421 157 A N 4.671 127.463 122.820 -0.046 0.000 2.271 157 A HA 0.769 5.093 4.320 0.007 0.000 0.317 157 A C -0.537 177.037 177.584 -0.017 0.000 1.245 157 A CA -0.372 51.650 52.037 -0.026 0.000 0.857 157 A CB 0.274 19.259 19.000 -0.025 0.000 1.175 157 A HN 0.656 nan 8.150 nan 0.000 0.512 158 I N 2.616 123.179 120.570 -0.013 0.000 2.354 158 I HA 0.702 4.877 4.170 0.007 0.000 0.292 158 I C 0.741 176.852 176.117 -0.011 0.000 0.989 158 I CA -0.084 61.211 61.300 -0.008 0.000 1.188 158 I CB 1.934 39.930 38.000 -0.006 0.000 1.342 158 I HN 0.812 nan 8.210 nan 0.000 0.457 159 G N 4.126 112.919 108.800 -0.011 0.000 2.427 159 G HA2 0.164 4.129 3.960 0.007 0.000 0.306 159 G HA3 0.164 4.129 3.960 0.007 0.000 0.306 159 G C -1.815 173.072 174.900 -0.023 0.000 1.280 159 G CA -0.577 44.508 45.100 -0.025 0.000 0.837 159 G HN 0.469 nan 8.290 nan 0.000 0.482 160 N N 1.048 119.721 118.700 -0.045 0.000 2.844 160 N HA 0.503 5.247 4.740 0.007 0.000 0.268 160 N C -2.836 172.648 175.510 -0.045 0.000 1.574 160 N CA -1.512 51.516 53.050 -0.036 0.000 0.838 160 N CB 1.629 40.077 38.487 -0.064 0.000 1.177 160 N HN 0.134 nan 8.380 nan 0.000 0.495 161 P HA 0.102 nan 4.420 nan 0.000 0.271 161 P C -0.503 176.837 177.300 0.066 0.000 1.220 161 P CA 0.295 63.361 63.100 -0.057 0.000 0.768 161 P CB -0.033 31.705 31.700 0.063 0.000 0.848 162 Y N 1.211 121.517 120.300 0.010 0.000 3.617 162 Y HA -0.325 4.227 4.550 0.004 0.000 0.215 162 Y C 1.126 177.044 175.900 0.030 0.000 1.178 162 Y CA 0.733 58.845 58.100 0.020 0.000 1.517 162 Y CB -2.735 35.736 38.460 0.019 0.000 1.457 162 Y HN 0.474 nan 8.280 nan 0.000 0.615 163 N N -0.260 118.505 118.700 0.110 0.000 2.716 163 N HA -0.232 4.512 4.740 0.007 0.000 0.250 163 N C 0.323 175.906 175.510 0.122 0.000 1.033 163 N CA 1.351 54.469 53.050 0.114 0.000 0.727 163 N CB -0.998 37.578 38.487 0.149 0.000 0.950 163 N HN 0.751 nan 8.380 nan 0.000 0.541 164 L N -1.387 119.906 121.223 0.116 0.000 2.509 164 L HA 0.297 4.642 4.340 0.007 0.000 0.222 164 L C 1.516 178.432 176.870 0.076 0.000 1.123 164 L CA 0.569 55.466 54.840 0.096 0.000 0.856 164 L CB -0.303 41.816 42.059 0.100 0.000 0.985 164 L HN 0.508 nan 8.230 nan 0.000 0.456 165 G N -0.036 108.809 108.800 0.074 0.000 2.479 165 G HA2 -0.185 3.780 3.960 0.007 0.000 0.686 165 G HA3 -0.185 3.780 3.960 0.007 0.000 0.686 165 G C -0.847 174.080 174.900 0.046 0.000 1.295 165 G CA -0.828 44.309 45.100 0.062 0.000 0.922 165 G HN 0.017 nan 8.290 nan 0.000 0.582 166 Q N 0.014 119.838 119.800 0.039 0.000 2.274 166 Q HA 0.438 4.783 4.340 0.007 0.000 0.280 166 Q C -0.107 175.910 176.000 0.028 0.000 1.047 166 Q CA 0.743 56.562 55.803 0.027 0.000 0.907 166 Q CB 0.193 28.947 28.738 0.025 0.000 1.171 166 Q HN 0.563 nan 8.270 nan 0.000 0.381 167 T N 4.860 119.428 114.554 0.024 0.000 2.856 167 T HA 0.524 4.878 4.350 0.007 0.000 0.283 167 T C -0.632 174.079 174.700 0.019 0.000 1.008 167 T CA -0.625 61.492 62.100 0.027 0.000 0.997 167 T CB 0.820 69.710 68.868 0.037 0.000 0.992 167 T HN 0.404 nan 8.240 nan 0.000 0.454 168 I N 3.954 124.537 120.570 0.021 0.000 2.382 168 I HA 0.380 4.554 4.170 0.007 0.000 0.286 168 I C 0.629 176.753 176.117 0.012 0.000 1.002 168 I CA -0.755 60.553 61.300 0.014 0.000 1.135 168 I CB 0.996 39.010 38.000 0.022 0.000 1.288 168 I HN 0.740 nan 8.210 nan 0.000 0.448 169 T N 3.187 117.739 114.554 -0.003 0.000 2.885 169 T HA 0.571 4.925 4.350 0.007 0.000 0.285 169 T C -0.456 174.221 174.700 -0.038 0.000 1.019 169 T CA -0.777 61.318 62.100 -0.008 0.000 1.010 169 T CB 2.906 71.770 68.868 -0.006 0.000 1.022 169 T HN 0.532 nan 8.240 nan 0.000 0.466 170 Q N 1.034 120.809 119.800 -0.042 0.000 2.309 170 Q HA 0.682 5.026 4.340 0.007 0.000 0.264 170 Q C -0.486 175.466 176.000 -0.079 0.000 1.008 170 Q CA -0.533 55.212 55.803 -0.097 0.000 0.853 170 Q CB 1.712 30.388 28.738 -0.103 0.000 1.314 170 Q HN 1.146 nan 8.270 nan 0.000 0.448 171 G N 2.323 111.060 108.800 -0.106 0.000 2.664 171 G HA2 0.593 4.558 3.960 0.007 0.000 0.303 171 G HA3 0.593 4.558 3.960 0.007 0.000 0.303 171 G C -1.141 173.711 174.900 -0.080 0.000 1.243 171 G CA -0.291 44.764 45.100 -0.075 0.000 0.826 171 G HN 0.727 nan 8.290 nan 0.000 0.498 172 I N -2.473 118.064 120.570 -0.055 0.000 3.264 172 I HA 0.671 4.845 4.170 0.007 0.000 0.315 172 I C -0.821 175.280 176.117 -0.026 0.000 1.154 172 I CA -1.538 59.739 61.300 -0.038 0.000 0.962 172 I CB 2.310 40.298 38.000 -0.019 0.000 1.265 172 I HN 0.375 nan 8.210 nan 0.000 0.463 173 I N 2.513 123.080 120.570 -0.004 0.000 2.347 173 I HA 0.115 4.290 4.170 0.007 0.000 0.294 173 I C 0.922 177.047 176.117 0.012 0.000 1.090 173 I CA 0.145 61.452 61.300 0.012 0.000 1.314 173 I CB 1.155 39.176 38.000 0.035 0.000 1.423 173 I HN 0.659 nan 8.210 nan 0.000 0.503 174 S N 4.739 120.437 115.700 -0.002 0.000 2.406 174 S HA 0.172 4.646 4.470 0.007 0.000 0.228 174 S C 0.705 175.316 174.600 0.019 0.000 1.020 174 S CA 0.653 58.849 58.200 -0.007 0.000 0.965 174 S CB 0.137 63.313 63.200 -0.041 0.000 0.798 174 S HN 0.823 nan 8.310 nan 0.000 0.488 175 A N 0.487 123.333 122.820 0.043 0.000 2.586 175 A HA 0.612 4.936 4.320 0.007 0.000 0.291 175 A C -0.555 177.083 177.584 0.089 0.000 1.062 175 A CA -0.630 51.447 52.037 0.065 0.000 0.666 175 A CB 0.697 19.741 19.000 0.074 0.000 1.281 175 A HN 0.210 nan 8.150 nan 0.000 0.421 176 T N -2.220 112.384 114.554 0.083 0.000 2.916 176 T HA 0.669 5.023 4.350 0.007 0.000 0.292 176 T C 0.848 175.595 174.700 0.079 0.000 1.055 176 T CA 0.253 62.402 62.100 0.083 0.000 1.009 176 T CB 1.320 70.219 68.868 0.051 0.000 1.118 176 T HN 2.653 nan 8.240 nan 0.000 0.497 177 G N 1.507 110.350 108.800 0.072 0.000 2.249 177 G HA2 -0.214 3.750 3.960 0.007 0.000 0.273 177 G HA3 -0.214 3.750 3.960 0.007 0.000 0.273 177 G C 0.204 175.150 174.900 0.077 0.000 1.036 177 G CA -0.199 44.930 45.100 0.050 0.000 0.824 177 G HN 0.800 nan 8.290 nan 0.000 0.504 178 R N -0.090 120.497 120.500 0.144 0.000 2.539 178 R HA 0.359 4.703 4.340 0.007 0.000 0.275 178 R C 2.040 178.422 176.300 0.137 0.000 1.077 178 R CA -0.161 56.028 56.100 0.148 0.000 1.097 178 R CB 0.437 30.873 30.300 0.226 0.000 1.018 178 R HN 0.617 nan 8.270 nan 0.000 0.483 179 I N -1.429 119.178 120.570 0.062 0.000 3.419 179 I HA 0.186 4.360 4.170 0.007 0.000 0.286 179 I C 0.801 176.949 176.117 0.050 0.000 1.268 179 I CA 0.706 62.037 61.300 0.052 0.000 1.414 179 I CB 0.042 38.051 38.000 0.014 0.000 1.074 179 I HN 0.714 nan 8.210 nan 0.000 0.457 180 G N 1.644 110.328 108.800 -0.192 0.000 2.548 180 G HA2 -0.260 3.704 3.960 0.007 0.000 0.208 180 G HA3 -0.260 3.704 3.960 0.007 0.000 0.208 180 G C -0.026 174.578 174.900 -0.494 0.000 1.308 180 G CA -0.040 44.646 45.100 -0.690 0.000 0.924 180 G HN 0.260 nan 8.290 nan 0.000 0.540 181 L N 0.130 121.107 121.223 -0.410 0.000 2.072 181 L HA 0.148 4.492 4.340 0.007 0.000 0.205 181 L C 1.210 178.026 176.870 -0.089 0.000 1.079 181 L CA 1.424 56.171 54.840 -0.155 0.000 0.752 181 L CB -0.178 41.757 42.059 -0.206 0.000 0.906 181 L HN 0.593 nan 8.230 nan 0.000 0.436 182 N N -0.496 118.150 118.700 -0.090 0.000 2.437 182 N HA 0.171 4.915 4.740 0.007 0.000 0.259 182 N C -1.895 173.600 175.510 -0.024 0.000 0.983 182 N CA -2.071 50.951 53.050 -0.047 0.000 0.937 182 N CB 1.580 40.041 38.487 -0.043 0.000 1.122 182 N HN -0.120 nan 8.380 nan 0.000 0.499 183 P HA -0.074 nan 4.420 nan 0.000 0.215 183 P C -0.107 177.194 177.300 0.001 0.000 1.157 183 P CA 1.209 64.310 63.100 0.001 0.000 0.868 183 P CB -0.087 31.618 31.700 0.008 0.000 0.788 184 T N -0.239 114.315 114.554 0.000 0.000 2.937 184 T HA 0.302 4.657 4.350 0.007 0.000 0.316 184 T C 1.177 175.879 174.700 0.003 0.000 1.079 184 T CA 0.860 62.963 62.100 0.005 0.000 1.131 184 T CB -0.404 68.467 68.868 0.006 0.000 1.000 184 T HN 0.450 nan 8.240 nan 0.000 0.549 185 G N 0.759 109.564 108.800 0.008 0.000 2.356 185 G HA2 -0.133 3.831 3.960 0.007 0.000 0.296 185 G HA3 -0.133 3.831 3.960 0.007 0.000 0.296 185 G C 0.300 175.192 174.900 -0.013 0.000 1.022 185 G CA 0.207 45.308 45.100 0.002 0.000 0.961 185 G HN 1.162 nan 8.290 nan 0.000 0.510 186 R N -0.517 119.976 120.500 -0.011 0.000 2.585 186 R HA 0.535 4.879 4.340 0.007 0.000 0.275 186 R C 0.380 176.652 176.300 -0.047 0.000 1.018 186 R CA 0.700 56.790 56.100 -0.017 0.000 1.072 186 R CB 0.236 30.531 30.300 -0.009 0.000 0.953 186 R HN 0.634 nan 8.270 nan 0.000 0.419 187 Q N 1.255 121.013 119.800 -0.071 0.000 2.416 187 Q HA 0.326 4.670 4.340 0.007 0.000 0.281 187 Q C -1.110 174.761 176.000 -0.214 0.000 1.067 187 Q CA -1.370 54.335 55.803 -0.164 0.000 0.809 187 Q CB 1.851 30.442 28.738 -0.245 0.000 1.418 187 Q HN 0.784 nan 8.270 nan 0.000 0.411 188 N N 0.630 119.194 118.700 -0.226 0.000 2.441 188 N HA 0.348 5.092 4.740 0.007 0.000 0.251 188 N C -1.101 174.229 175.510 -0.299 0.000 1.242 188 N CA 0.701 53.648 53.050 -0.172 0.000 0.898 188 N CB 0.225 38.631 38.487 -0.134 0.000 1.100 188 N HN 0.276 nan 8.380 nan 0.000 0.443 189 F N 0.383 120.330 119.950 -0.006 0.000 2.628 189 F HA 0.408 4.941 4.527 0.010 0.000 0.309 189 F C -0.558 175.303 175.800 0.101 0.000 1.108 189 F CA -0.662 57.366 58.000 0.047 0.000 0.971 189 F CB 1.140 40.155 39.000 0.024 0.000 1.279 189 F HN 0.123 nan 8.300 nan 0.000 0.441 190 L N 3.095 124.558 121.223 0.400 0.000 2.276 190 L HA 0.443 4.787 4.340 0.007 0.000 0.286 190 L C -0.267 176.765 176.870 0.269 0.000 1.061 190 L CA -0.446 54.550 54.840 0.260 0.000 0.807 190 L CB 1.494 43.661 42.059 0.180 0.000 1.177 190 L HN 0.576 nan 8.230 nan 0.000 0.429 191 Q N 2.539 122.452 119.800 0.188 0.000 2.290 191 Q HA 0.396 4.740 4.340 0.007 0.000 0.259 191 Q C -0.882 175.094 176.000 -0.039 0.000 0.941 191 Q CA -0.305 55.527 55.803 0.048 0.000 0.912 191 Q CB 1.891 30.674 28.738 0.073 0.000 1.244 191 Q HN 0.587 nan 8.270 nan 0.000 0.441 192 T N 1.378 115.857 114.554 -0.125 0.000 2.900 192 T HA 0.211 4.566 4.350 0.007 0.000 0.295 192 T C -0.262 174.358 174.700 -0.134 0.000 1.044 192 T CA -0.638 61.406 62.100 -0.094 0.000 0.995 192 T CB 1.053 69.887 68.868 -0.057 0.000 1.072 192 T HN 0.762 nan 8.240 nan 0.000 0.473 193 D N 2.220 122.562 120.400 -0.098 0.000 2.328 193 D HA 0.228 4.872 4.640 0.007 0.000 0.221 193 D C 0.805 177.061 176.300 -0.072 0.000 1.072 193 D CA -0.292 53.652 54.000 -0.094 0.000 0.850 193 D CB -0.283 40.472 40.800 -0.075 0.000 0.922 193 D HN 0.614 nan 8.370 nan 0.000 0.516 194 A N 0.586 123.365 122.820 -0.070 0.000 2.522 194 A HA 0.294 4.619 4.320 0.007 0.000 0.256 194 A C 0.617 178.171 177.584 -0.051 0.000 1.086 194 A CA -0.297 51.706 52.037 -0.057 0.000 0.763 194 A CB 0.002 18.967 19.000 -0.059 0.000 1.024 194 A HN 0.160 nan 8.150 nan 0.000 0.502 195 S N 2.083 117.763 115.700 -0.033 0.000 2.575 195 S HA 0.219 4.694 4.470 0.007 0.000 0.295 195 S C 0.081 174.670 174.600 -0.017 0.000 1.267 195 S CA 0.301 58.489 58.200 -0.020 0.000 1.074 195 S CB -0.201 62.999 63.200 0.000 0.000 0.829 195 S HN 0.472 nan 8.310 nan 0.000 0.497 196 I N 4.205 124.762 120.570 -0.022 0.000 2.545 196 I HA 0.506 4.681 4.170 0.007 0.000 0.292 196 I C 0.042 176.149 176.117 -0.017 0.000 1.040 196 I CA -0.647 60.638 61.300 -0.025 0.000 1.068 196 I CB 1.917 39.891 38.000 -0.044 0.000 1.251 196 I HN 0.535 nan 8.210 nan 0.000 0.424 197 N N 5.366 124.043 118.700 -0.038 0.000 2.647 197 N HA 0.493 5.237 4.740 0.007 0.000 0.266 197 N C -2.796 172.592 175.510 -0.203 0.000 1.373 197 N CA -1.462 51.535 53.050 -0.088 0.000 0.807 197 N CB 1.935 40.409 38.487 -0.021 0.000 1.513 197 N HN 0.122 nan 8.380 nan 0.000 0.505 198 P HA 0.052 nan 4.420 nan 0.000 0.261 198 P C 0.769 177.851 177.300 -0.364 0.000 1.173 198 P CA 1.188 64.082 63.100 -0.342 0.000 0.760 198 P CB 0.113 31.535 31.700 -0.462 0.000 0.783 199 G N 1.990 110.672 108.800 -0.196 0.000 2.234 199 G HA2 -0.242 3.722 3.960 0.007 0.000 0.235 199 G HA3 -0.242 3.722 3.960 0.007 0.000 0.235 199 G C 0.483 175.313 174.900 -0.117 0.000 0.997 199 G CA -0.091 44.912 45.100 -0.161 0.000 0.623 199 G HN 0.565 nan 8.290 nan 0.000 0.514 203 G N 0.341 109.133 108.800 -0.013 0.000 2.621 203 G HA2 0.650 4.614 3.960 0.007 0.000 0.271 203 G HA3 0.650 4.614 3.960 0.007 0.000 0.271 203 G C 0.269 175.173 174.900 0.008 0.000 1.236 203 G CA 0.470 45.563 45.100 -0.011 0.000 0.958 203 G HN 1.038 nan 8.290 nan 0.000 0.512 204 A N -1.092 121.730 122.820 0.003 0.000 2.303 204 A HA 0.661 4.985 4.320 0.007 0.000 0.317 204 A C -0.883 176.705 177.584 0.007 0.000 1.149 204 A CA -0.466 51.576 52.037 0.009 0.000 0.822 204 A CB 1.455 20.454 19.000 -0.002 0.000 1.131 204 A HN 0.908 nan 8.150 nan 0.000 0.493 205 L N 3.054 124.286 121.223 0.016 0.000 2.343 205 L HA 0.672 5.016 4.340 0.007 0.000 0.278 205 L C -0.390 176.475 176.870 -0.010 0.000 0.996 205 L CA -0.373 54.471 54.840 0.006 0.000 0.831 205 L CB 1.588 43.665 42.059 0.029 0.000 1.232 205 L HN 0.836 nan 8.230 nan 0.000 0.413 206 V N 2.228 122.122 119.914 -0.033 0.000 3.074 206 V HA 0.774 4.899 4.120 0.007 0.000 0.314 206 V C -0.313 175.744 176.094 -0.061 0.000 1.117 206 V CA -0.715 61.555 62.300 -0.051 0.000 1.014 206 V CB 1.810 33.602 31.823 -0.050 0.000 1.057 206 V HN 0.899 nan 8.190 nan 0.000 0.438 207 N N 1.046 119.710 118.700 -0.060 0.000 2.431 207 N HA 0.272 5.016 4.740 0.007 0.000 0.289 207 N C 1.214 176.698 175.510 -0.045 0.000 1.277 207 N CA 0.043 53.060 53.050 -0.054 0.000 0.972 207 N CB 0.119 38.587 38.487 -0.031 0.000 1.143 207 N HN 0.936 nan 8.380 nan 0.000 0.578 208 S N -1.242 114.451 115.700 -0.012 0.000 2.447 208 S HA -0.017 4.458 4.470 0.007 0.000 0.233 208 S C 1.523 176.168 174.600 0.074 0.000 1.006 208 S CA 0.390 58.634 58.200 0.074 0.000 0.957 208 S CB -0.749 62.559 63.200 0.180 0.000 0.773 208 S HN 0.503 nan 8.310 nan 0.000 0.507 209 L N 0.736 121.977 121.223 0.030 0.000 2.554 209 L HA 0.321 4.665 4.340 0.007 0.000 0.226 209 L C 2.056 178.924 176.870 -0.003 0.000 1.137 209 L CA 0.432 55.282 54.840 0.016 0.000 0.863 209 L CB -0.732 41.329 42.059 0.002 0.000 0.985 209 L HN 0.597 nan 8.230 nan 0.000 0.451 210 G N 0.028 108.821 108.800 -0.011 0.000 2.195 210 G HA2 -0.253 3.711 3.960 0.007 0.000 0.246 210 G HA3 -0.253 3.711 3.960 0.007 0.000 0.246 210 G C 0.130 174.996 174.900 -0.056 0.000 0.984 210 G CA -0.239 44.847 45.100 -0.024 0.000 0.633 210 G HN 0.453 nan 8.290 nan 0.000 0.525 211 E N 0.360 120.512 120.200 -0.080 0.000 2.384 211 E HA 0.373 4.728 4.350 0.007 0.000 0.266 211 E C 0.476 176.969 176.600 -0.179 0.000 1.012 211 E CA -0.627 55.687 56.400 -0.144 0.000 0.901 211 E CB 1.150 30.746 29.700 -0.173 0.000 0.967 211 E HN 0.302 nan 8.360 nan 0.000 0.435 212 L N 3.955 125.042 121.223 -0.226 0.000 2.534 212 L HA -0.080 4.264 4.340 0.007 0.000 0.271 212 L C 0.450 177.145 176.870 -0.291 0.000 1.178 212 L CA 0.761 55.480 54.840 -0.202 0.000 0.907 212 L CB 0.380 42.344 42.059 -0.158 0.000 1.164 212 L HN 0.716 nan 8.230 nan 0.000 0.482 213 M N 3.568 123.126 119.600 -0.069 0.000 2.567 213 M HA 0.430 4.914 4.480 0.007 0.000 0.261 213 M C 0.767 177.222 176.300 0.258 0.000 1.180 213 M CA 0.677 56.031 55.300 0.090 0.000 1.143 213 M CB -0.246 32.388 32.600 0.057 0.000 1.319 213 M HN 0.732 nan 8.290 nan 0.000 0.490 214 G N 0.077 108.976 108.800 0.165 0.000 2.349 214 G HA2 0.448 4.412 3.960 0.007 0.000 0.294 214 G HA3 0.448 4.412 3.960 0.007 0.000 0.294 214 G C -1.715 173.255 174.900 0.117 0.000 1.380 214 G CA -0.709 44.492 45.100 0.169 0.000 0.811 214 G HN -0.028 nan 8.290 nan 0.000 0.519 215 I N 1.980 122.621 120.570 0.119 0.000 2.355 215 I HA 0.284 4.458 4.170 0.007 0.000 0.288 215 I C -0.444 175.748 176.117 0.126 0.000 0.999 215 I CA -1.266 60.092 61.300 0.098 0.000 1.163 215 I CB 1.014 39.062 38.000 0.080 0.000 1.316 215 I HN 0.307 nan 8.210 nan 0.000 0.454 216 N N 4.756 123.512 118.700 0.093 0.000 2.447 216 N HA 0.112 4.856 4.740 0.007 0.000 0.263 216 N C 0.795 176.381 175.510 0.126 0.000 1.226 216 N CA 0.368 53.476 53.050 0.096 0.000 0.906 216 N CB 1.211 39.725 38.487 0.045 0.000 1.060 216 N HN 0.563 nan 8.380 nan 0.000 0.468 217 T N 0.570 115.226 114.554 0.170 0.000 3.250 217 T HA 0.174 4.529 4.350 0.007 0.000 0.265 217 T C -0.065 174.729 174.700 0.158 0.000 0.973 217 T CA 0.110 62.344 62.100 0.225 0.000 1.040 217 T CB 0.342 69.426 68.868 0.359 0.000 1.167 217 T HN 0.307 nan 8.240 nan 0.000 0.471 218 L N 0.734 122.009 121.223 0.086 0.000 2.393 218 L HA 0.810 5.155 4.340 0.007 0.000 0.260 218 L C -1.391 175.521 176.870 0.071 0.000 1.002 218 L CA -0.498 54.369 54.840 0.045 0.000 0.818 218 L CB 2.473 44.511 42.059 -0.035 0.000 1.369 218 L HN 0.010 nan 8.230 nan 0.000 0.412 219 S N 2.702 118.431 115.700 0.049 0.000 2.532 219 S HA 0.522 4.997 4.470 0.007 0.000 0.299 219 S C -0.946 173.714 174.600 0.100 0.000 1.105 219 S CA -0.492 57.724 58.200 0.027 0.000 1.018 219 S CB 0.435 63.632 63.200 -0.005 0.000 1.021 219 S HN 0.485 nan 8.310 nan 0.000 0.483 220 F N 3.915 123.862 119.950 -0.007 0.000 2.571 220 F HA 0.212 4.742 4.527 0.005 0.000 0.384 220 F C 0.804 176.611 175.800 0.013 0.000 1.058 220 F CA 0.734 58.773 58.000 0.064 0.000 1.200 220 F CB 0.641 39.672 39.000 0.051 0.000 1.077 220 F HN 0.673 nan 8.300 nan 0.000 0.558 221 D N 2.908 123.163 120.400 -0.242 0.000 2.489 221 D HA 0.020 4.664 4.640 0.007 0.000 0.231 221 D C 0.081 176.299 176.300 -0.136 0.000 1.114 221 D CA 0.075 54.016 54.000 -0.097 0.000 0.842 221 D CB 0.158 40.900 40.800 -0.097 0.000 1.133 221 D HN 0.245 nan 8.370 nan 0.000 0.506 222 K N 1.875 122.010 120.400 -0.442 0.000 2.484 222 K HA 0.136 4.461 4.320 0.007 0.000 0.280 222 K C -0.236 176.429 176.600 0.108 0.000 1.013 222 K CA 0.035 56.185 56.287 -0.229 0.000 1.029 222 K CB 0.363 32.628 32.500 -0.392 0.000 0.902 222 K HN -0.049 nan 8.250 nan 0.000 0.481 223 S N 3.066 118.815 115.700 0.081 0.000 2.478 223 S HA 0.223 4.698 4.470 0.007 0.000 0.312 223 S C 0.617 175.270 174.600 0.089 0.000 1.094 223 S CA -0.886 57.382 58.200 0.113 0.000 1.081 223 S CB 1.425 64.667 63.200 0.070 0.000 1.007 223 S HN 0.712 nan 8.310 nan 0.000 0.475 224 N N 2.654 121.414 118.700 0.100 0.000 2.084 224 N HA -0.154 4.590 4.740 0.007 0.000 0.190 224 N C 0.701 176.238 175.510 0.045 0.000 1.030 224 N CA 1.981 55.073 53.050 0.070 0.000 0.849 224 N CB -0.157 38.368 38.487 0.063 0.000 1.012 224 N HN 0.810 nan 8.380 nan 0.000 0.423 225 D N -1.858 118.567 120.400 0.041 0.000 2.501 225 D HA 0.265 4.910 4.640 0.007 0.000 0.224 225 D C 0.658 176.974 176.300 0.026 0.000 1.202 225 D CA 0.487 54.504 54.000 0.028 0.000 0.829 225 D CB -0.167 40.647 40.800 0.023 0.000 1.023 225 D HN 0.398 nan 8.370 nan 0.000 0.499 226 G N 0.993 109.812 108.800 0.032 0.000 2.176 226 G HA2 -0.283 3.681 3.960 0.007 0.000 0.253 226 G HA3 -0.283 3.681 3.960 0.007 0.000 0.253 226 G C 0.298 175.215 174.900 0.030 0.000 0.979 226 G CA 0.466 45.583 45.100 0.027 0.000 0.641 226 G HN 0.501 nan 8.290 nan 0.000 0.530 227 E N 1.028 121.248 120.200 0.034 0.000 2.391 227 E HA 0.450 4.804 4.350 0.007 0.000 0.255 227 E C -0.469 176.159 176.600 0.045 0.000 1.187 227 E CA 0.294 56.714 56.400 0.033 0.000 0.941 227 E CB 0.317 30.034 29.700 0.028 0.000 1.010 227 E HN 0.116 nan 8.360 nan 0.000 0.458 228 T N 3.191 117.770 114.554 0.040 0.000 2.749 228 T HA 0.373 4.727 4.350 0.007 0.000 0.287 228 T C -2.287 172.446 174.700 0.055 0.000 0.970 228 T CA -1.145 60.985 62.100 0.051 0.000 0.980 228 T CB 1.028 69.919 68.868 0.038 0.000 0.924 228 T HN 0.345 nan 8.240 nan 0.000 0.456 229 P HA 0.220 nan 4.420 nan 0.000 0.267 229 P C -0.413 176.909 177.300 0.037 0.000 1.205 229 P CA -0.221 62.928 63.100 0.082 0.000 0.765 229 P CB 0.565 32.414 31.700 0.248 0.000 0.828 230 E N 1.898 122.091 120.200 -0.012 0.000 2.210 230 E HA 0.455 4.810 4.350 0.007 0.000 0.266 230 E C 0.329 176.894 176.600 -0.058 0.000 0.883 230 E CA -0.745 55.642 56.400 -0.023 0.000 0.761 230 E CB 0.658 30.348 29.700 -0.017 0.000 1.156 230 E HN 0.642 nan 8.360 nan 0.000 0.412 231 G N 4.457 113.221 108.800 -0.061 0.000 2.176 231 G HA2 -0.228 3.737 3.960 0.007 0.000 0.252 231 G HA3 -0.228 3.737 3.960 0.007 0.000 0.252 231 G C -0.072 174.740 174.900 -0.147 0.000 1.024 231 G CA 0.379 45.426 45.100 -0.088 0.000 0.755 231 G HN 0.517 nan 8.290 nan 0.000 0.507 232 I N 1.021 121.483 120.570 -0.180 0.000 2.437 232 I HA 0.591 4.765 4.170 0.007 0.000 0.279 232 I C 0.700 176.549 176.117 -0.446 0.000 1.028 232 I CA -0.316 60.788 61.300 -0.327 0.000 1.142 232 I CB 1.457 39.252 38.000 -0.343 0.000 1.266 232 I HN 0.211 nan 8.210 nan 0.000 0.461 233 G N 4.916 113.378 108.800 -0.564 0.000 2.574 233 G HA2 0.798 4.763 3.960 0.007 0.000 0.299 233 G HA3 0.798 4.763 3.960 0.007 0.000 0.299 233 G C -1.451 172.997 174.900 -0.753 0.000 1.298 233 G CA -0.381 44.381 45.100 -0.563 0.000 0.952 233 G HN 0.224 nan 8.290 nan 0.000 0.477 234 F N 0.035 119.897 119.950 -0.146 0.000 2.546 234 F HA 0.797 5.327 4.527 0.005 0.000 0.320 234 F C 0.450 176.214 175.800 -0.060 0.000 1.076 234 F CA -0.888 56.972 58.000 -0.233 0.000 0.928 234 F CB 2.741 41.269 39.000 -0.787 0.000 1.189 234 F HN 0.680 nan 8.300 nan 0.000 0.465 235 A N 2.647 125.689 122.820 0.371 0.000 2.449 235 A HA 0.741 5.065 4.320 0.007 0.000 0.302 235 A C -1.081 176.799 177.584 0.494 0.000 1.048 235 A CA -0.714 51.551 52.037 0.381 0.000 0.708 235 A CB 1.006 20.128 19.000 0.204 0.000 1.274 235 A HN 0.590 nan 8.150 nan 0.000 0.410 236 I N 2.722 123.491 120.570 0.332 0.000 2.587 236 I HA 0.141 4.315 4.170 0.007 0.000 0.284 236 I C -2.112 174.044 176.117 0.065 0.000 1.134 236 I CA -1.603 59.742 61.300 0.074 0.000 1.410 236 I CB 0.090 38.096 38.000 0.009 0.000 1.392 236 I HN 0.311 nan 8.210 nan 0.000 0.545 237 P HA -0.031 nan 4.420 nan 0.000 0.267 237 P C 0.806 178.080 177.300 -0.043 0.000 1.200 237 P CA -0.027 63.064 63.100 -0.016 0.000 0.772 237 P CB 0.285 31.914 31.700 -0.119 0.000 0.855 238 F N 1.924 121.866 119.950 -0.014 0.000 2.134 238 F HA -0.226 4.305 4.527 0.007 0.000 0.299 238 F C 1.728 177.511 175.800 -0.029 0.000 1.097 238 F CA 1.248 59.237 58.000 -0.018 0.000 1.264 238 F CB -1.590 37.401 39.000 -0.015 0.000 1.001 238 F HN 0.162 nan 8.300 nan 0.000 0.479 239 Q N 1.066 120.292 119.800 -0.957 0.000 2.061 239 Q HA -0.153 4.191 4.340 0.007 0.000 0.204 239 Q C 2.182 178.024 176.000 -0.265 0.000 0.984 239 Q CA 2.000 57.437 55.803 -0.610 0.000 0.846 239 Q CB -0.905 27.427 28.738 -0.677 0.000 0.902 239 Q HN 0.545 nan 8.270 nan 0.000 0.421 240 L N 0.471 121.548 121.223 -0.243 0.000 2.046 240 L HA -0.088 4.257 4.340 0.007 0.000 0.208 240 L C 2.063 178.870 176.870 -0.105 0.000 1.077 240 L CA 2.159 56.904 54.840 -0.160 0.000 0.747 240 L CB -1.140 40.818 42.059 -0.169 0.000 0.896 240 L HN 0.198 nan 8.230 nan 0.000 0.432 241 A N -1.495 121.282 122.820 -0.072 0.000 1.883 241 A HA -0.243 4.082 4.320 0.007 0.000 0.217 241 A C 2.287 179.860 177.584 -0.019 0.000 1.186 241 A CA 2.484 54.506 52.037 -0.025 0.000 0.624 241 A CB -1.306 17.710 19.000 0.028 0.000 0.822 241 A HN 0.521 nan 8.150 nan 0.000 0.444 242 T N 0.087 114.640 114.554 -0.003 0.000 2.652 242 T HA -0.155 4.199 4.350 0.007 0.000 0.267 242 T C 1.923 176.602 174.700 -0.036 0.000 1.039 242 T CA 1.780 63.881 62.100 0.002 0.000 1.153 242 T CB -0.254 68.636 68.868 0.037 0.000 0.863 242 T HN 0.579 nan 8.240 nan 0.000 0.428 243 K N 0.588 120.956 120.400 -0.054 0.000 2.063 243 K HA -0.052 4.273 4.320 0.007 0.000 0.208 243 K C 2.187 178.748 176.600 -0.066 0.000 1.048 243 K CA 1.073 57.323 56.287 -0.063 0.000 0.928 243 K CB -0.285 32.170 32.500 -0.075 0.000 0.713 243 K HN 0.258 nan 8.250 nan 0.000 0.442 244 I N 1.507 122.036 120.570 -0.068 0.000 2.315 244 I HA -0.232 3.942 4.170 0.007 0.000 0.248 244 I C 2.479 178.556 176.117 -0.066 0.000 1.117 244 I CA 1.248 62.508 61.300 -0.067 0.000 1.404 244 I CB -0.847 37.113 38.000 -0.067 0.000 1.071 244 I HN 0.312 nan 8.210 nan 0.000 0.419 245 M N 0.779 120.341 119.600 -0.063 0.000 2.067 245 M HA -0.260 4.225 4.480 0.007 0.000 0.260 245 M C 1.779 178.006 176.300 -0.121 0.000 1.069 245 M CA 2.058 57.310 55.300 -0.080 0.000 1.117 245 M CB -0.291 32.271 32.600 -0.063 0.000 1.334 245 M HN 0.094 nan 8.290 nan 0.000 0.407 246 D N 0.730 121.066 120.400 -0.107 0.000 2.123 246 D HA -0.173 4.472 4.640 0.007 0.000 0.196 246 D C 1.918 178.153 176.300 -0.108 0.000 0.992 246 D CA 1.444 55.373 54.000 -0.118 0.000 0.833 246 D CB -0.329 40.422 40.800 -0.082 0.000 0.954 246 D HN 0.486 nan 8.370 nan 0.000 0.455 247 K N 0.020 120.370 120.400 -0.084 0.000 2.148 247 K HA -0.006 4.319 4.320 0.007 0.000 0.204 247 K C 2.248 178.805 176.600 -0.071 0.000 1.050 247 K CA 0.440 56.685 56.287 -0.069 0.000 0.942 247 K CB -0.024 32.441 32.500 -0.059 0.000 0.724 247 K HN 0.178 nan 8.250 nan 0.000 0.446 248 L N 0.637 121.811 121.223 -0.082 0.000 2.240 248 L HA -0.054 4.291 4.340 0.007 0.000 0.211 248 L C 2.164 178.979 176.870 -0.093 0.000 1.106 248 L CA 0.592 55.389 54.840 -0.071 0.000 0.793 248 L CB -0.142 41.881 42.059 -0.059 0.000 0.927 248 L HN 0.137 nan 8.230 nan 0.000 0.446 249 I N -0.520 119.951 120.570 -0.165 0.000 2.286 249 I HA -0.238 3.937 4.170 0.007 0.000 0.245 249 I C 2.771 178.806 176.117 -0.136 0.000 1.104 249 I CA 1.001 62.151 61.300 -0.249 0.000 1.397 249 I CB -0.195 37.507 38.000 -0.496 0.000 1.072 249 I HN 0.232 nan 8.210 nan 0.000 0.417 250 R N 0.748 121.184 120.500 -0.106 0.000 2.073 250 R HA -0.063 4.281 4.340 0.007 0.000 0.229 250 R C -0.210 176.068 176.300 -0.037 0.000 1.120 250 R CA 1.131 57.194 56.100 -0.062 0.000 0.967 250 R CB 0.228 30.494 30.300 -0.056 0.000 0.862 250 R HN 0.234 nan 8.270 nan 0.000 0.436 251 D N -1.941 118.437 120.400 -0.038 0.000 2.340 251 D HA 0.192 4.836 4.640 0.007 0.000 0.240 251 D C 0.345 176.634 176.300 -0.019 0.000 1.001 251 D CA -0.352 53.635 54.000 -0.022 0.000 0.888 251 D CB 1.528 42.316 40.800 -0.020 0.000 1.310 251 D HN 0.210 nan 8.370 nan 0.000 0.474 252 G N 0.449 109.244 108.800 -0.008 0.000 2.498 252 G HA2 -0.143 3.821 3.960 0.007 0.000 0.219 252 G HA3 -0.143 3.821 3.960 0.007 0.000 0.219 252 G C 0.643 175.538 174.900 -0.008 0.000 1.119 252 G CA 0.775 45.873 45.100 -0.003 0.000 0.766 252 G HN 0.512 nan 8.290 nan 0.000 0.552 253 R N -2.115 118.377 120.500 -0.014 0.000 2.831 253 R HA 0.621 4.965 4.340 0.007 0.000 0.266 253 R C -1.847 174.438 176.300 -0.025 0.000 1.051 253 R CA -0.849 55.241 56.100 -0.017 0.000 0.943 253 R CB 1.100 31.394 30.300 -0.010 0.000 1.228 253 R HN -0.149 nan 8.270 nan 0.000 0.467 254 V N 2.013 121.907 119.914 -0.033 0.000 2.465 254 V HA 0.367 4.492 4.120 0.007 0.000 0.279 254 V C 0.126 176.203 176.094 -0.029 0.000 1.045 254 V CA -0.502 61.773 62.300 -0.041 0.000 0.938 254 V CB 1.224 33.010 31.823 -0.062 0.000 0.986 254 V HN 0.491 nan 8.190 nan 0.000 0.467 255 I N 6.362 126.920 120.570 -0.019 0.000 2.339 255 I HA 0.553 4.727 4.170 0.007 0.000 0.290 255 I C 0.202 176.326 176.117 0.011 0.000 0.994 255 I CA -0.376 60.927 61.300 0.005 0.000 1.191 255 I CB 1.080 39.085 38.000 0.008 0.000 1.343 255 I HN 0.561 nan 8.210 nan 0.000 0.458 256 R N 3.534 124.062 120.500 0.047 0.000 2.867 256 R HA 0.597 4.942 4.340 0.007 0.000 0.268 256 R C -0.219 176.169 176.300 0.147 0.000 1.014 256 R CA -1.026 55.115 56.100 0.069 0.000 0.946 256 R CB 1.856 32.172 30.300 0.027 0.000 1.208 256 R HN 0.702 nan 8.270 nan 0.000 0.477 257 G N 0.681 109.562 108.800 0.135 0.000 2.390 257 G HA2 0.250 4.214 3.960 0.007 0.000 0.270 257 G HA3 0.250 4.214 3.960 0.007 0.000 0.270 257 G C -1.462 173.586 174.900 0.247 0.000 1.211 257 G CA 0.085 45.274 45.100 0.149 0.000 0.842 257 G HN 0.474 nan 8.290 nan 0.000 0.519 258 Y N 2.959 123.295 120.300 0.059 0.000 2.364 258 Y HA 0.487 5.041 4.550 0.007 0.000 0.340 258 Y C 0.565 176.443 175.900 -0.036 0.000 0.975 258 Y CA -1.548 56.545 58.100 -0.011 0.000 1.089 258 Y CB 1.772 40.146 38.460 -0.143 0.000 1.192 258 Y HN 0.475 nan 8.280 nan 0.000 0.454 259 I N 1.568 121.737 120.570 -0.667 0.000 4.240 259 I HA 0.526 4.700 4.170 0.007 0.000 0.331 259 I C 1.032 176.711 176.117 -0.731 0.000 1.381 259 I CA 0.047 61.022 61.300 -0.542 0.000 1.136 259 I CB 0.666 38.522 38.000 -0.240 0.000 1.137 259 I HN 0.823 nan 8.210 nan 0.000 0.411 260 G N 2.664 110.671 108.800 -1.322 0.000 2.372 260 G HA2 -0.221 3.744 3.960 0.007 0.000 0.297 260 G HA3 -0.221 3.744 3.960 0.007 0.000 0.297 260 G C -0.305 174.429 174.900 -0.276 0.000 1.005 260 G CA 0.681 45.330 45.100 -0.752 0.000 1.173 260 G HN 0.511 nan 8.290 nan 0.000 0.511 261 I N -0.201 120.258 120.570 -0.185 0.000 2.644 261 I HA 0.552 4.726 4.170 0.007 0.000 0.291 261 I C 0.496 176.594 176.117 -0.032 0.000 1.180 261 I CA -0.731 60.515 61.300 -0.089 0.000 1.040 261 I CB 2.416 40.362 38.000 -0.090 0.000 1.255 261 I HN 0.293 nan 8.210 nan 0.000 0.422 262 G N 3.458 112.251 108.800 -0.012 0.000 2.417 262 G HA2 0.763 4.728 3.960 0.007 0.000 0.320 262 G HA3 0.763 4.728 3.960 0.007 0.000 0.320 262 G C -0.532 174.368 174.900 -0.001 0.000 1.204 262 G CA -0.550 44.554 45.100 0.006 0.000 0.923 262 G HN 0.862 nan 8.290 nan 0.000 0.466 263 G N -0.800 108.001 108.800 0.001 0.000 2.649 263 G HA2 0.916 4.880 3.960 0.007 0.000 0.290 263 G HA3 0.916 4.880 3.960 0.007 0.000 0.290 263 G C -1.092 173.808 174.900 0.001 0.000 1.426 263 G CA -0.177 44.922 45.100 -0.002 0.000 0.794 263 G HN 1.122 nan 8.290 nan 0.000 0.483 264 R N 0.082 120.581 120.500 -0.000 0.000 2.744 264 R HA 0.800 5.144 4.340 0.007 0.000 0.279 264 R C 0.158 176.457 176.300 -0.001 0.000 0.977 264 R CA -0.506 55.595 56.100 0.001 0.000 0.906 264 R CB 0.480 30.781 30.300 0.002 0.000 1.197 264 R HN 0.840 nan 8.270 nan 0.000 0.463 283 V N 3.283 123.192 119.914 -0.008 0.000 2.863 283 V HA 0.593 4.717 4.120 0.007 0.000 0.307 283 V C 0.113 176.201 176.094 -0.011 0.000 1.061 283 V CA -0.624 61.671 62.300 -0.009 0.000 1.024 283 V CB 1.827 33.646 31.823 -0.007 0.000 1.049 283 V HN 0.412 nan 8.190 nan 0.000 0.471 284 V N 3.821 123.727 119.914 -0.013 0.000 2.356 284 V HA 0.220 4.344 4.120 0.007 0.000 0.258 284 V C 1.072 177.160 176.094 -0.011 0.000 1.065 284 V CA -0.192 62.099 62.300 -0.015 0.000 0.935 284 V CB -0.159 31.651 31.823 -0.021 0.000 1.061 284 V HN 0.938 nan 8.190 nan 0.000 0.484 285 N N 3.847 122.542 118.700 -0.008 0.000 2.309 285 N HA -0.068 4.677 4.740 0.007 0.000 0.182 285 N C 0.623 176.131 175.510 -0.004 0.000 1.018 285 N CA 0.721 53.769 53.050 -0.004 0.000 0.876 285 N CB 0.262 38.748 38.487 -0.000 0.000 0.972 285 N HN 0.952 nan 8.380 nan 0.000 0.434 286 E N -2.158 118.038 120.200 -0.007 0.000 2.416 286 E HA 0.459 4.814 4.350 0.007 0.000 0.280 286 E C -1.676 174.916 176.600 -0.014 0.000 1.055 286 E CA -0.921 55.475 56.400 -0.006 0.000 0.825 286 E CB 1.448 31.149 29.700 0.001 0.000 1.312 286 E HN -0.277 nan 8.360 nan 0.000 0.452 287 V N 1.321 121.228 119.914 -0.012 0.000 2.483 287 V HA 0.378 4.502 4.120 0.007 0.000 0.297 287 V C -0.355 175.734 176.094 -0.009 0.000 1.027 287 V CA -0.913 61.374 62.300 -0.021 0.000 0.855 287 V CB 1.729 33.538 31.823 -0.022 0.000 0.995 287 V HN 0.736 nan 8.190 nan 0.000 0.424 288 S N 6.328 122.023 115.700 -0.008 0.000 2.531 288 S HA 0.301 4.776 4.470 0.007 0.000 0.279 288 S C -2.342 172.271 174.600 0.022 0.000 1.305 288 S CA -0.615 57.602 58.200 0.027 0.000 1.058 288 S CB 0.644 63.898 63.200 0.091 0.000 0.899 288 S HN 0.592 nan 8.310 nan 0.000 0.493 289 P HA 0.071 nan 4.420 nan 0.000 0.263 289 P C 0.267 177.580 177.300 0.023 0.000 1.195 289 P CA 0.521 63.630 63.100 0.015 0.000 0.762 289 P CB 0.205 31.911 31.700 0.010 0.000 0.799 290 D N 1.549 121.958 120.400 0.015 0.000 3.039 290 D HA -0.147 4.497 4.640 0.007 0.000 0.222 290 D C 0.569 176.892 176.300 0.038 0.000 1.179 290 D CA 1.535 55.546 54.000 0.019 0.000 0.880 290 D CB -1.169 39.641 40.800 0.016 0.000 1.115 290 D HN 0.513 nan 8.370 nan 0.000 0.416 291 G N -0.376 108.447 108.800 0.037 0.000 2.667 291 G HA2 0.337 4.301 3.960 0.007 0.000 0.250 291 G HA3 0.337 4.301 3.960 0.007 0.000 0.250 291 G C -1.269 173.616 174.900 -0.025 0.000 1.212 291 G CA -0.337 44.787 45.100 0.040 0.000 0.874 291 G HN 0.074 nan 8.290 nan 0.000 0.561 292 P HA -0.098 nan 4.420 nan 0.000 0.218 292 P C 1.897 179.141 177.300 -0.092 0.000 1.148 292 P CA 1.913 64.961 63.100 -0.087 0.000 0.822 292 P CB 0.188 31.797 31.700 -0.152 0.000 0.784 293 A N 0.156 122.899 122.820 -0.127 0.000 1.872 293 A HA -0.015 4.310 4.320 0.007 0.000 0.214 293 A C 2.354 179.903 177.584 -0.058 0.000 1.187 293 A CA 1.897 53.877 52.037 -0.095 0.000 0.614 293 A CB -1.583 17.349 19.000 -0.113 0.000 0.826 293 A HN 0.179 nan 8.150 nan 0.000 0.442 294 A N 0.422 123.213 122.820 -0.048 0.000 1.933 294 A HA -0.198 4.126 4.320 0.007 0.000 0.218 294 A C 1.826 179.398 177.584 -0.020 0.000 1.175 294 A CA 1.899 53.920 52.037 -0.026 0.000 0.628 294 A CB -0.660 18.331 19.000 -0.015 0.000 0.814 294 A HN 0.548 nan 8.150 nan 0.000 0.444 295 N N 0.519 119.207 118.700 -0.020 0.000 2.244 295 N HA -0.035 4.709 4.740 0.007 0.000 0.183 295 N C 1.574 177.073 175.510 -0.018 0.000 1.016 295 N CA 1.408 54.449 53.050 -0.014 0.000 0.866 295 N CB -0.506 37.975 38.487 -0.010 0.000 0.980 295 N HN 0.474 nan 8.380 nan 0.000 0.430 296 A N -0.155 122.650 122.820 -0.026 0.000 2.208 296 A HA 0.378 4.703 4.320 0.007 0.000 0.209 296 A C 1.512 179.082 177.584 -0.022 0.000 1.161 296 A CA 0.856 52.878 52.037 -0.025 0.000 0.782 296 A CB -0.458 18.522 19.000 -0.033 0.000 0.816 296 A HN 0.317 nan 8.150 nan 0.000 0.477 297 G N -0.146 108.641 108.800 -0.022 0.000 2.143 297 G HA2 -0.237 3.728 3.960 0.007 0.000 0.248 297 G HA3 -0.237 3.728 3.960 0.007 0.000 0.248 297 G C 0.236 175.124 174.900 -0.020 0.000 0.991 297 G CA 0.230 45.319 45.100 -0.018 0.000 0.689 297 G HN 1.482 nan 8.290 nan 0.000 0.522 298 I N -1.402 119.152 120.570 -0.027 0.000 2.872 298 I HA 0.566 4.740 4.170 0.007 0.000 0.291 298 I C 0.157 176.259 176.117 -0.024 0.000 1.216 298 I CA -0.034 61.249 61.300 -0.028 0.000 1.424 298 I CB 0.498 38.475 38.000 -0.039 0.000 1.351 298 I HN 0.261 nan 8.210 nan 0.000 0.592 299 Q N 4.604 124.391 119.800 -0.021 0.000 2.342 299 Q HA 0.614 4.959 4.340 0.007 0.000 0.267 299 Q C -0.671 175.318 176.000 -0.017 0.000 1.038 299 Q CA -1.142 54.651 55.803 -0.017 0.000 0.832 299 Q CB 2.480 31.210 28.738 -0.013 0.000 1.323 299 Q HN 0.742 nan 8.270 nan 0.000 0.448 300 V N 2.670 122.575 119.914 -0.014 0.000 2.924 300 V HA 0.059 4.184 4.120 0.007 0.000 0.305 300 V C -0.107 175.980 176.094 -0.011 0.000 1.073 300 V CA 0.303 62.596 62.300 -0.013 0.000 1.098 300 V CB 0.392 32.209 31.823 -0.010 0.000 1.000 300 V HN 0.964 nan 8.190 nan 0.000 0.484 301 N N 1.728 120.422 118.700 -0.010 0.000 2.926 301 N HA -0.121 4.623 4.740 0.007 0.000 0.249 301 N C -0.800 174.704 175.510 -0.009 0.000 1.100 301 N CA 1.149 54.194 53.050 -0.008 0.000 0.777 301 N CB -1.489 36.994 38.487 -0.007 0.000 1.112 301 N HN 1.016 nan 8.380 nan 0.000 0.552 302 D N -0.801 119.592 120.400 -0.011 0.000 2.375 302 D HA 0.607 5.251 4.640 0.007 0.000 0.247 302 D C 0.914 177.207 176.300 -0.012 0.000 1.061 302 D CA -0.529 53.464 54.000 -0.011 0.000 0.834 302 D CB 0.901 41.693 40.800 -0.013 0.000 1.247 302 D HN 0.141 nan 8.370 nan 0.000 0.489 303 L N 1.286 122.503 121.223 -0.010 0.000 2.464 303 L HA 0.622 4.967 4.340 0.007 0.000 0.264 303 L C 0.522 177.385 176.870 -0.012 0.000 1.199 303 L CA -0.447 54.387 54.840 -0.010 0.000 0.818 303 L CB -0.109 41.945 42.059 -0.008 0.000 1.102 303 L HN 0.615 nan 8.230 nan 0.000 0.473 304 I N 3.344 123.907 120.570 -0.012 0.000 2.468 304 I HA 0.317 4.491 4.170 0.007 0.000 0.284 304 I C 0.437 176.548 176.117 -0.011 0.000 1.038 304 I CA -0.437 60.855 61.300 -0.013 0.000 1.083 304 I CB 1.462 39.453 38.000 -0.016 0.000 1.223 304 I HN 0.638 nan 8.210 nan 0.000 0.443 305 I N 2.934 123.498 120.570 -0.010 0.000 2.260 305 I HA -0.008 4.167 4.170 0.007 0.000 0.237 305 I C 1.222 177.333 176.117 -0.009 0.000 1.075 305 I CA 1.318 62.613 61.300 -0.009 0.000 1.376 305 I CB -0.614 37.381 38.000 -0.008 0.000 1.107 305 I HN 0.607 nan 8.210 nan 0.000 0.420 306 S N 0.398 116.092 115.700 -0.010 0.000 2.548 306 S HA 0.762 5.237 4.470 0.007 0.000 0.286 306 S C -0.775 173.818 174.600 -0.012 0.000 1.098 306 S CA -0.603 57.591 58.200 -0.010 0.000 0.930 306 S CB 2.690 65.885 63.200 -0.009 0.000 1.070 306 S HN -0.072 nan 8.310 nan 0.000 0.480 307 V N 0.960 120.867 119.914 -0.013 0.000 2.760 307 V HA 0.698 4.822 4.120 0.007 0.000 0.309 307 V C 0.406 176.492 176.094 -0.013 0.000 1.077 307 V CA 0.268 62.560 62.300 -0.014 0.000 0.910 307 V CB 0.858 32.671 31.823 -0.017 0.000 1.008 307 V HN 1.461 nan 8.190 nan 0.000 0.424 308 D N 3.309 123.701 120.400 -0.013 0.000 2.705 308 D HA -0.181 4.464 4.640 0.007 0.000 0.240 308 D C 0.708 177.002 176.300 -0.010 0.000 1.137 308 D CA 1.638 55.632 54.000 -0.011 0.000 0.677 308 D CB -1.984 38.810 40.800 -0.011 0.000 1.049 308 D HN 2.176 nan 8.370 nan 0.000 0.427 309 N N -2.362 116.333 118.700 -0.009 0.000 2.690 309 N HA -0.256 4.488 4.740 0.007 0.000 0.249 309 N C -0.103 175.402 175.510 -0.008 0.000 1.125 309 N CA 2.202 55.247 53.050 -0.008 0.000 0.794 309 N CB -0.931 37.552 38.487 -0.007 0.000 1.152 309 N HN 0.952 nan 8.380 nan 0.000 0.571 310 K N -0.360 120.035 120.400 -0.009 0.000 2.328 310 K HA 0.588 4.912 4.320 0.007 0.000 0.246 310 K C -2.608 173.987 176.600 -0.009 0.000 0.955 310 K CA -2.091 54.191 56.287 -0.008 0.000 0.817 310 K CB 1.536 34.031 32.500 -0.009 0.000 1.208 310 K HN -0.026 nan 8.250 nan 0.000 0.432 311 P HA 0.130 nan 4.420 nan 0.000 0.272 311 P C -1.002 176.294 177.300 -0.008 0.000 1.230 311 P CA -0.249 62.847 63.100 -0.007 0.000 0.788 311 P CB 0.539 32.235 31.700 -0.006 0.000 0.949 312 A N 1.956 124.771 122.820 -0.008 0.000 3.258 312 A HA 0.338 4.663 4.320 0.007 0.000 0.318 312 A C 0.459 178.039 177.584 -0.007 0.000 0.990 312 A CA -0.196 51.836 52.037 -0.008 0.000 0.885 312 A CB -0.912 18.081 19.000 -0.010 0.000 1.090 312 A HN 0.345 nan 8.150 nan 0.000 0.479 313 I N -0.019 120.547 120.570 -0.006 0.000 2.494 313 I HA 0.056 4.230 4.170 0.007 0.000 0.250 313 I C 1.401 177.516 176.117 -0.004 0.000 1.112 313 I CA 1.097 62.394 61.300 -0.005 0.000 1.438 313 I CB 0.139 38.137 38.000 -0.004 0.000 1.111 313 I HN 0.411 nan 8.210 nan 0.000 0.431 314 S N 0.476 116.173 115.700 -0.005 0.000 2.438 314 S HA 0.616 5.091 4.470 0.007 0.000 0.316 314 S C 1.100 175.696 174.600 -0.006 0.000 1.084 314 S CA -0.261 57.937 58.200 -0.005 0.000 1.107 314 S CB 1.163 64.360 63.200 -0.005 0.000 0.981 314 S HN 0.259 nan 8.310 nan 0.000 0.466 315 A N 5.577 128.395 122.820 -0.004 0.000 1.933 315 A HA 0.009 4.333 4.320 0.007 0.000 0.218 315 A C 1.920 179.502 177.584 -0.004 0.000 1.175 315 A CA 1.253 53.288 52.037 -0.004 0.000 0.628 315 A CB -0.702 18.297 19.000 -0.001 0.000 0.814 315 A HN 0.860 nan 8.150 nan 0.000 0.444 316 L N -0.740 120.479 121.223 -0.006 0.000 2.012 316 L HA -0.238 4.106 4.340 0.007 0.000 0.210 316 L C 2.659 179.521 176.870 -0.014 0.000 1.073 316 L CA 1.897 56.730 54.840 -0.010 0.000 0.748 316 L CB -0.703 41.349 42.059 -0.012 0.000 0.891 316 L HN 0.476 nan 8.230 nan 0.000 0.431 317 E N -0.506 119.686 120.200 -0.013 0.000 2.051 317 E HA -0.177 4.178 4.350 0.007 0.000 0.192 317 E C 2.126 178.719 176.600 -0.013 0.000 0.991 317 E CA 1.796 58.187 56.400 -0.015 0.000 0.799 317 E CB -0.161 29.531 29.700 -0.013 0.000 0.748 317 E HN 0.466 nan 8.360 nan 0.000 0.449 318 T N 2.112 116.660 114.554 -0.010 0.000 2.708 318 T HA -0.198 4.156 4.350 0.007 0.000 0.266 318 T C 2.079 176.775 174.700 -0.006 0.000 1.037 318 T CA 1.787 63.881 62.100 -0.009 0.000 1.146 318 T CB -0.248 68.615 68.868 -0.009 0.000 0.865 318 T HN 0.328 nan 8.240 nan 0.000 0.435 319 M N 1.278 120.877 119.600 -0.002 0.000 2.159 319 M HA 0.089 4.574 4.480 0.007 0.000 0.263 319 M C 2.514 178.817 176.300 0.006 0.000 1.063 319 M CA 1.821 57.126 55.300 0.008 0.000 1.110 319 M CB -0.623 31.986 32.600 0.015 0.000 1.374 319 M HN 0.161 nan 8.290 nan 0.000 0.411 320 A N 0.789 123.603 122.820 -0.009 0.000 1.902 320 A HA -0.118 4.206 4.320 0.007 0.000 0.217 320 A C 2.355 179.930 177.584 -0.014 0.000 1.181 320 A CA 2.664 54.690 52.037 -0.019 0.000 0.623 320 A CB -1.436 17.546 19.000 -0.031 0.000 0.818 320 A HN 0.710 nan 8.150 nan 0.000 0.443 321 Q N -0.770 119.023 119.800 -0.012 0.000 2.124 321 Q HA -0.031 4.313 4.340 0.007 0.000 0.202 321 Q C 2.198 178.196 176.000 -0.003 0.000 0.977 321 Q CA 1.832 57.629 55.803 -0.010 0.000 0.850 321 Q CB -1.423 27.308 28.738 -0.011 0.000 0.901 321 Q HN 0.537 nan 8.270 nan 0.000 0.429 322 V N 0.610 120.526 119.914 0.003 0.000 2.490 322 V HA -0.165 3.960 4.120 0.007 0.000 0.250 322 V C 2.695 178.807 176.094 0.030 0.000 1.061 322 V CA 1.675 63.982 62.300 0.012 0.000 1.064 322 V CB -0.837 30.994 31.823 0.013 0.000 0.670 322 V HN 0.746 nan 8.190 nan 0.000 0.461 323 A N -0.738 122.100 122.820 0.030 0.000 2.123 323 A HA -0.037 4.287 4.320 0.007 0.000 0.214 323 A C 2.114 179.707 177.584 0.016 0.000 1.152 323 A CA 0.686 52.745 52.037 0.038 0.000 0.728 323 A CB -0.170 18.840 19.000 0.016 0.000 0.814 323 A HN 0.511 nan 8.150 nan 0.000 0.464 324 E N -0.014 120.188 120.200 0.003 0.000 2.072 324 E HA -0.012 4.342 4.350 0.007 0.000 0.190 324 E C 1.357 177.957 176.600 0.001 0.000 0.982 324 E CA 0.976 57.373 56.400 -0.006 0.000 0.803 324 E CB -1.197 28.496 29.700 -0.012 0.000 0.755 324 E HN 0.589 nan 8.360 nan 0.000 0.453 325 I N 1.937 122.510 120.570 0.006 0.000 2.938 325 I HA 0.160 4.334 4.170 0.007 0.000 0.285 325 I C 0.862 176.988 176.117 0.015 0.000 1.182 325 I CA -0.426 60.879 61.300 0.007 0.000 1.388 325 I CB -0.504 37.499 38.000 0.006 0.000 1.390 325 I HN -0.069 nan 8.210 nan 0.000 0.600 326 R N 4.162 124.668 120.500 0.011 0.000 2.643 326 R HA 0.442 4.786 4.340 0.007 0.000 0.270 326 R C -2.568 173.746 176.300 0.023 0.000 1.061 326 R CA -1.326 54.783 56.100 0.015 0.000 1.107 326 R CB 0.223 30.529 30.300 0.009 0.000 0.999 326 R HN 0.701 nan 8.270 nan 0.000 0.460 327 P HA 0.173 nan 4.420 nan 0.000 0.271 327 P C 0.032 177.348 177.300 0.026 0.000 1.216 327 P CA 0.568 63.692 63.100 0.039 0.000 0.771 327 P CB 1.138 32.867 31.700 0.048 0.000 0.864 328 G N 1.493 110.308 108.800 0.024 0.000 2.232 328 G HA2 -0.212 3.752 3.960 0.007 0.000 0.226 328 G HA3 -0.212 3.752 3.960 0.007 0.000 0.226 328 G C 0.421 175.326 174.900 0.008 0.000 0.996 328 G CA -0.149 44.960 45.100 0.015 0.000 0.626 328 G HN 0.563 nan 8.290 nan 0.000 0.509 329 S N -0.229 115.475 115.700 0.007 0.000 2.579 329 S HA 0.545 5.019 4.470 0.007 0.000 0.275 329 S C 0.456 175.055 174.600 -0.002 0.000 1.345 329 S CA 0.011 58.213 58.200 0.002 0.000 1.031 329 S CB 2.089 65.290 63.200 0.003 0.000 0.892 329 S HN 0.736 nan 8.310 nan 0.000 0.529 330 V N 2.721 122.632 119.914 -0.004 0.000 2.581 330 V HA 0.667 4.792 4.120 0.007 0.000 0.303 330 V C -0.438 175.650 176.094 -0.009 0.000 1.041 330 V CA -0.512 61.783 62.300 -0.008 0.000 0.907 330 V CB 1.501 33.319 31.823 -0.007 0.000 0.994 330 V HN 0.716 nan 8.190 nan 0.000 0.442 331 I N 5.130 125.693 120.570 -0.012 0.000 2.842 331 I HA 0.583 4.757 4.170 0.007 0.000 0.297 331 I C -2.672 173.436 176.117 -0.014 0.000 1.380 331 I CA -1.882 59.411 61.300 -0.012 0.000 1.018 331 I CB 2.954 40.947 38.000 -0.012 0.000 1.311 331 I HN 0.447 nan 8.210 nan 0.000 0.439 332 P HA 0.356 nan 4.420 nan 0.000 0.269 332 P C -1.433 175.858 177.300 -0.016 0.000 1.209 332 P CA -0.183 62.909 63.100 -0.013 0.000 0.776 332 P CB 0.550 32.243 31.700 -0.011 0.000 0.876 333 V N 3.349 123.253 119.914 -0.017 0.000 2.567 333 V HA 0.169 4.293 4.120 0.007 0.000 0.298 333 V C -0.277 175.807 176.094 -0.017 0.000 1.047 333 V CA -0.642 61.647 62.300 -0.019 0.000 0.880 333 V CB 2.296 34.104 31.823 -0.025 0.000 1.009 333 V HN 0.194 nan 8.190 nan 0.000 0.429 334 V N 6.188 126.093 119.914 -0.015 0.000 2.383 334 V HA 0.626 4.750 4.120 0.007 0.000 0.275 334 V C -0.122 175.963 176.094 -0.014 0.000 1.036 334 V CA -0.311 61.981 62.300 -0.013 0.000 0.889 334 V CB 1.711 33.527 31.823 -0.011 0.000 0.985 334 V HN 0.745 nan 8.190 nan 0.000 0.459 335 V N 3.831 123.737 119.914 -0.013 0.000 2.841 335 V HA 0.664 4.788 4.120 0.007 0.000 0.310 335 V C -0.623 175.464 176.094 -0.011 0.000 1.090 335 V CA -0.915 61.377 62.300 -0.013 0.000 0.930 335 V CB 2.402 34.216 31.823 -0.015 0.000 1.014 335 V HN 0.657 nan 8.190 nan 0.000 0.425 336 M N 3.988 123.583 119.600 -0.010 0.000 2.047 336 M HA 0.572 5.056 4.480 0.007 0.000 0.342 336 M C -0.511 175.784 176.300 -0.008 0.000 1.058 336 M CA -0.276 55.019 55.300 -0.008 0.000 0.991 336 M CB 0.989 33.584 32.600 -0.007 0.000 1.474 336 M HN 0.886 nan 8.290 nan 0.000 0.419 337 R N 2.844 123.340 120.500 -0.008 0.000 2.343 337 R HA 0.323 4.668 4.340 0.007 0.000 0.320 337 R C -0.394 175.902 176.300 -0.006 0.000 0.956 337 R CA 0.289 56.384 56.100 -0.008 0.000 0.836 337 R CB 0.483 30.778 30.300 -0.008 0.000 1.151 337 R HN 0.669 nan 8.270 nan 0.000 0.450 338 D N 3.116 123.513 120.400 -0.006 0.000 2.811 338 D HA -0.242 4.402 4.640 0.007 0.000 0.231 338 D C -0.611 175.686 176.300 -0.005 0.000 1.157 338 D CA 1.733 55.730 54.000 -0.005 0.000 0.716 338 D CB -0.688 40.109 40.800 -0.005 0.000 1.077 338 D HN 0.857 nan 8.370 nan 0.000 0.428 339 D N -0.790 119.607 120.400 -0.005 0.000 2.775 339 D HA -0.210 4.435 4.640 0.007 0.000 0.235 339 D C -0.293 176.004 176.300 -0.005 0.000 1.120 339 D CA 1.528 55.525 54.000 -0.005 0.000 0.708 339 D CB -0.818 39.979 40.800 -0.004 0.000 1.084 339 D HN 0.773 nan 8.370 nan 0.000 0.434 340 K N -0.121 120.275 120.400 -0.006 0.000 2.426 340 K HA 0.435 4.759 4.320 0.007 0.000 0.254 340 K C -0.083 176.512 176.600 -0.007 0.000 0.936 340 K CA -0.910 55.374 56.287 -0.006 0.000 0.801 340 K CB 1.568 34.065 32.500 -0.006 0.000 1.139 340 K HN 0.011 nan 8.250 nan 0.000 0.424 341 Q N 4.727 124.523 119.800 -0.007 0.000 3.026 341 Q HA 0.165 4.509 4.340 0.007 0.000 0.258 341 Q C -0.639 175.356 176.000 -0.008 0.000 1.388 341 Q CA -0.332 55.467 55.803 -0.007 0.000 1.000 341 Q CB 0.083 28.817 28.738 -0.007 0.000 1.634 341 Q HN 0.630 nan 8.270 nan 0.000 0.571 342 L N 1.423 122.641 121.223 -0.009 0.000 2.473 342 L HA 0.168 4.513 4.340 0.007 0.000 0.268 342 L C 0.668 177.532 176.870 -0.011 0.000 1.215 342 L CA 0.174 55.008 54.840 -0.010 0.000 0.823 342 L CB 0.793 42.846 42.059 -0.011 0.000 1.099 342 L HN 0.470 nan 8.230 nan 0.000 0.483 343 T N 0.330 114.878 114.554 -0.011 0.000 3.418 343 T HA 0.352 4.706 4.350 0.007 0.000 0.315 343 T C -0.639 174.053 174.700 -0.013 0.000 1.447 343 T CA -0.668 61.425 62.100 -0.012 0.000 1.641 343 T CB 0.277 69.139 68.868 -0.010 0.000 0.904 343 T HN 0.235 nan 8.240 nan 0.000 0.640 344 L N 2.370 123.584 121.223 -0.015 0.000 2.439 344 L HA 0.478 4.823 4.340 0.007 0.000 0.269 344 L C -0.313 176.547 176.870 -0.018 0.000 1.179 344 L CA 0.359 55.189 54.840 -0.016 0.000 0.828 344 L CB 0.623 42.670 42.059 -0.019 0.000 1.106 344 L HN 0.478 nan 8.230 nan 0.000 0.467 345 Q N 4.531 124.321 119.800 -0.016 0.000 2.293 345 Q HA 0.549 4.893 4.340 0.007 0.000 0.261 345 Q C -0.979 175.009 176.000 -0.019 0.000 0.960 345 Q CA -0.430 55.363 55.803 -0.017 0.000 0.882 345 Q CB 2.075 30.805 28.738 -0.013 0.000 1.275 345 Q HN 0.571 nan 8.270 nan 0.000 0.445 346 V N 1.643 121.543 119.914 -0.022 0.000 2.925 346 V HA 0.569 4.693 4.120 0.007 0.000 0.311 346 V C -0.977 175.103 176.094 -0.023 0.000 1.104 346 V CA -0.387 61.896 62.300 -0.027 0.000 0.954 346 V CB 2.600 34.399 31.823 -0.040 0.000 1.022 346 V HN 0.815 nan 8.190 nan 0.000 0.427 347 T N 7.372 121.914 114.554 -0.020 0.000 2.767 347 T HA 0.527 4.881 4.350 0.007 0.000 0.288 347 T C -0.088 174.604 174.700 -0.014 0.000 0.963 347 T CA -0.224 61.869 62.100 -0.013 0.000 1.019 347 T CB 0.613 69.478 68.868 -0.006 0.000 0.923 347 T HN 0.467 nan 8.240 nan 0.000 0.468 348 I N 2.975 123.540 120.570 -0.008 0.000 2.720 348 I HA 0.475 4.649 4.170 0.007 0.000 0.287 348 I C 0.780 176.915 176.117 0.030 0.000 1.090 348 I CA -0.199 61.100 61.300 -0.001 0.000 1.384 348 I CB 0.022 38.026 38.000 0.006 0.000 1.420 348 I HN 0.733 nan 8.210 nan 0.000 0.575 349 Q N 3.750 123.591 119.800 0.069 0.000 2.458 349 Q HA 0.507 4.852 4.340 0.007 0.000 0.282 349 Q C -0.322 175.768 176.000 0.150 0.000 1.106 349 Q CA -1.003 54.863 55.803 0.105 0.000 0.814 349 Q CB 1.279 30.096 28.738 0.132 0.000 1.425 349 Q HN 0.710 nan 8.270 nan 0.000 0.437 350 E N -0.164 120.101 120.200 0.108 0.000 2.390 350 E HA 0.311 4.665 4.350 0.007 0.000 0.261 350 E C -0.779 175.893 176.600 0.120 0.000 1.076 350 E CA -0.544 55.927 56.400 0.118 0.000 0.905 350 E CB 0.519 30.262 29.700 0.072 0.000 0.984 350 E HN 0.693 nan 8.360 nan 0.000 0.427 351 Y N 3.365 123.687 120.300 0.038 0.000 2.620 351 Y HA 0.056 4.611 4.550 0.007 0.000 0.330 351 Y C -1.665 174.124 175.900 -0.185 0.000 1.186 351 Y CA -1.654 56.408 58.100 -0.064 0.000 1.467 351 Y CB 0.541 38.999 38.460 -0.003 0.000 1.262 351 Y HN 0.493 nan 8.280 nan 0.000 0.550 352 P HA 0.000 nan 4.420 nan 0.000 0.264 352 P C -0.926 176.385 177.300 0.017 0.000 1.193 352 P CA 0.007 62.949 63.100 -0.263 0.000 0.763 352 P CB 0.522 31.923 31.700 -0.498 0.000 0.810 353 A N 3.900 126.720 122.820 0.001 0.000 2.531 353 A HA 0.428 4.752 4.320 0.007 0.000 0.236 353 A C 0.925 178.527 177.584 0.030 0.000 1.062 353 A CA 0.478 52.532 52.037 0.028 0.000 0.760 353 A CB -0.459 18.544 19.000 0.004 0.000 0.995 353 A HN 0.693 nan 8.150 nan 0.000 0.501 354 T N 0.000 114.576 114.554 0.036 0.000 3.816 354 T HA 0.000 4.354 4.350 0.007 0.000 0.228 354 T CA 0.000 62.118 62.100 0.030 0.000 1.349 354 T CB 0.000 68.897 68.868 0.048 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658