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 3dtm_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRSEER FPMMSTFKVL DATA SEQUENCE LcGAILSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KGLTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPVA MATTLRKLLT GELLTPASRQ QLMDWMEADK VAGPLLRSVL DATA SEQUENCE PAGWFIADKS GAGERGSRGI VAALGPDGKP SRIVVIYTTG SQATMDELNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.306 175.328 -0.036 0.000 0.993 26 H CA 0.000 56.053 56.048 0.009 0.000 1.023 26 H CB 0.000 29.776 29.762 0.023 0.000 1.292 27 P HA -0.152 nan 4.420 nan 0.000 0.217 27 P C 1.014 178.307 177.300 -0.012 0.000 1.148 27 P CA 1.451 64.500 63.100 -0.085 0.000 0.834 27 P CB 0.352 31.954 31.700 -0.165 0.000 0.783 28 E N -1.207 119.025 120.200 0.054 0.000 2.153 28 E HA -0.117 4.236 4.350 0.004 0.000 0.194 28 E C 1.769 178.293 176.600 -0.128 0.000 0.988 28 E CA 1.401 57.724 56.400 -0.128 0.000 0.811 28 E CB -0.531 28.881 29.700 -0.480 0.000 0.746 28 E HN 0.291 nan 8.360 nan 0.000 0.466 29 T N 1.291 115.799 114.554 -0.077 0.000 2.788 29 T HA -0.109 4.243 4.350 0.004 0.000 0.268 29 T C 1.878 176.467 174.700 -0.185 0.000 1.044 29 T CA 0.759 62.807 62.100 -0.087 0.000 1.139 29 T CB -0.097 68.766 68.868 -0.009 0.000 0.867 29 T HN 0.104 nan 8.240 nan 0.000 0.454 30 L N 0.648 121.808 121.223 -0.105 0.000 2.156 30 L HA -0.033 4.310 4.340 0.004 0.000 0.208 30 L C 2.591 179.348 176.870 -0.189 0.000 1.095 30 L CA 0.537 55.300 54.840 -0.129 0.000 0.770 30 L CB -0.605 41.475 42.059 0.035 0.000 0.914 30 L HN 0.137 nan 8.230 nan 0.000 0.439 31 V N 0.172 120.013 119.914 -0.121 0.000 2.295 31 V HA -0.279 3.843 4.120 0.004 0.000 0.246 31 V C 2.572 178.578 176.094 -0.146 0.000 1.049 31 V CA 1.978 64.216 62.300 -0.104 0.000 1.024 31 V CB -0.470 31.316 31.823 -0.062 0.000 0.648 31 V HN 0.386 nan 8.190 nan 0.000 0.447 32 K N 0.484 120.788 120.400 -0.160 0.000 2.097 32 K HA -0.090 4.232 4.320 0.004 0.000 0.205 32 K C 1.850 178.301 176.600 -0.248 0.000 1.050 32 K CA 1.513 57.701 56.287 -0.165 0.000 0.938 32 K CB -0.663 31.757 32.500 -0.134 0.000 0.718 32 K HN 0.249 nan 8.250 nan 0.000 0.442 33 V N 1.395 121.083 119.914 -0.377 0.000 2.287 33 V HA -0.256 3.867 4.120 0.004 0.000 0.248 33 V C 2.495 178.255 176.094 -0.557 0.000 1.053 33 V CA 2.250 64.234 62.300 -0.528 0.000 1.027 33 V CB -0.507 30.869 31.823 -0.745 0.000 0.646 33 V HN 0.466 nan 8.190 nan 0.000 0.447 34 K N 0.013 120.070 120.400 -0.572 0.000 2.097 34 K HA -0.261 4.062 4.320 0.004 0.000 0.205 34 K C 1.930 178.445 176.600 -0.142 0.000 1.050 34 K CA 1.982 58.068 56.287 -0.334 0.000 0.938 34 K CB -0.301 32.118 32.500 -0.135 0.000 0.718 34 K HN 0.534 nan 8.250 nan 0.000 0.442 35 D N 0.121 120.439 120.400 -0.136 0.000 2.133 35 D HA -0.173 4.469 4.640 0.004 0.000 0.195 35 D C 1.661 177.918 176.300 -0.071 0.000 0.997 35 D CA 1.694 55.645 54.000 -0.081 0.000 0.840 35 D CB -0.058 40.695 40.800 -0.078 0.000 0.947 35 D HN 0.336 nan 8.370 nan 0.000 0.452 36 A N 0.205 122.962 122.820 -0.105 0.000 1.898 36 A HA -0.162 4.161 4.320 0.004 0.000 0.216 36 A C 2.177 179.742 177.584 -0.031 0.000 1.181 36 A CA 1.428 53.421 52.037 -0.073 0.000 0.620 36 A CB -0.597 18.342 19.000 -0.100 0.000 0.819 36 A HN 0.289 nan 8.150 nan 0.000 0.442 37 E N -0.131 120.049 120.200 -0.033 0.000 2.038 37 E HA -0.218 4.135 4.350 0.004 0.000 0.195 37 E C 1.523 178.154 176.600 0.052 0.000 1.000 37 E CA 1.512 57.942 56.400 0.050 0.000 0.803 37 E CB -0.209 29.561 29.700 0.116 0.000 0.750 37 E HN 0.533 nan 8.360 nan 0.000 0.448 38 D N 0.135 120.554 120.400 0.032 0.000 2.097 38 D HA -0.146 4.497 4.640 0.004 0.000 0.195 38 D C 2.072 178.385 176.300 0.022 0.000 0.989 38 D CA 0.894 54.914 54.000 0.033 0.000 0.827 38 D CB -0.155 40.658 40.800 0.022 0.000 0.966 38 D HN 0.103 nan 8.370 nan 0.000 0.456 39 Q N 0.103 119.908 119.800 0.008 0.000 2.119 39 Q HA 0.001 4.344 4.340 0.004 0.000 0.201 39 Q C 2.562 178.569 176.000 0.013 0.000 0.972 39 Q CA 0.464 56.270 55.803 0.005 0.000 0.847 39 Q CB -0.258 28.476 28.738 -0.007 0.000 0.903 39 Q HN 0.382 nan 8.270 nan 0.000 0.433 40 L N -0.789 120.445 121.223 0.019 0.000 2.240 40 L HA 0.009 4.351 4.340 0.004 0.000 0.211 40 L C 1.125 178.018 176.870 0.038 0.000 1.106 40 L CA 0.700 55.557 54.840 0.029 0.000 0.793 40 L CB -0.405 41.676 42.059 0.037 0.000 0.927 40 L HN 0.388 nan 8.230 nan 0.000 0.446 41 G N 0.459 109.284 108.800 0.043 0.000 2.198 41 G HA2 -0.137 3.825 3.960 0.004 0.000 0.257 41 G HA3 -0.137 3.825 3.960 0.004 0.000 0.257 41 G C 0.043 174.979 174.900 0.060 0.000 1.042 41 G CA 0.245 45.373 45.100 0.046 0.000 0.791 41 G HN 0.629 nan 8.290 nan 0.000 0.502 42 A N -0.722 122.147 122.820 0.082 0.000 2.574 42 A HA 0.821 5.144 4.320 0.004 0.000 0.297 42 A C 0.201 177.882 177.584 0.163 0.000 1.062 42 A CA -0.651 51.450 52.037 0.108 0.000 0.686 42 A CB 1.000 20.065 19.000 0.107 0.000 1.285 42 A HN 0.541 nan 8.150 nan 0.000 0.403 43 R N 0.518 121.136 120.500 0.197 0.000 2.504 43 R HA 0.289 4.631 4.340 0.004 0.000 0.291 43 R C -0.695 175.876 176.300 0.452 0.000 0.974 43 R CA 0.331 56.620 56.100 0.315 0.000 1.077 43 R CB 0.138 30.586 30.300 0.246 0.000 0.926 43 R HN 0.410 nan 8.270 nan 0.000 0.407 44 V N 2.062 122.236 119.914 0.433 0.000 2.513 44 V HA 0.552 4.675 4.120 0.004 0.000 0.299 44 V C 0.571 176.898 176.094 0.387 0.000 1.035 44 V CA -0.761 61.721 62.300 0.303 0.000 0.889 44 V CB 2.075 33.971 31.823 0.121 0.000 0.988 44 V HN 0.926 nan 8.190 nan 0.000 0.440 45 G N 2.601 111.395 108.800 -0.010 0.000 2.544 45 G HA2 0.617 4.580 3.960 0.004 0.000 0.313 45 G HA3 0.617 4.580 3.960 0.004 0.000 0.313 45 G C -1.934 173.021 174.900 0.091 0.000 1.316 45 G CA -0.400 44.688 45.100 -0.020 0.000 0.944 45 G HN 0.593 nan 8.290 nan 0.000 0.489 46 Y N 2.331 122.684 120.300 0.090 0.000 2.470 46 Y HA 0.761 5.314 4.550 0.004 0.000 0.341 46 Y C -1.319 174.626 175.900 0.074 0.000 1.021 46 Y CA -1.395 56.734 58.100 0.047 0.000 1.025 46 Y CB 1.965 40.458 38.460 0.055 0.000 1.266 46 Y HN 0.615 nan 8.280 nan 0.000 0.448 47 I N 4.406 124.587 120.570 -0.647 0.000 2.913 47 I HA 0.443 4.615 4.170 0.004 0.000 0.302 47 I C -1.816 173.864 176.117 -0.727 0.000 1.246 47 I CA -0.583 60.365 61.300 -0.586 0.000 1.010 47 I CB 2.253 40.126 38.000 -0.211 0.000 1.259 47 I HN 0.790 nan 8.210 nan 0.000 0.434 48 E N 5.961 125.865 120.200 -0.493 0.000 2.246 48 E HA 0.525 4.877 4.350 0.004 0.000 0.266 48 E C -2.101 174.399 176.600 -0.167 0.000 0.880 48 E CA -0.706 55.517 56.400 -0.295 0.000 0.762 48 E CB 2.385 31.952 29.700 -0.221 0.000 1.180 48 E HN 0.462 nan 8.360 nan 0.000 0.416 49 L N 3.850 125.005 121.223 -0.114 0.000 2.410 49 L HA 0.357 4.699 4.340 0.004 0.000 0.270 49 L C -1.099 175.732 176.870 -0.066 0.000 0.983 49 L CA -0.489 54.303 54.840 -0.080 0.000 0.822 49 L CB 1.943 43.968 42.059 -0.057 0.000 1.285 49 L HN 0.540 nan 8.230 nan 0.000 0.409 50 D N 2.584 122.942 120.400 -0.069 0.000 2.382 50 D HA 0.068 4.711 4.640 0.004 0.000 0.259 50 D C 1.069 177.350 176.300 -0.032 0.000 1.224 50 D CA 0.041 54.005 54.000 -0.061 0.000 0.894 50 D CB 0.906 41.668 40.800 -0.063 0.000 1.127 50 D HN 0.540 nan 8.370 nan 0.000 0.487 51 L N 4.907 126.121 121.223 -0.014 0.000 2.042 51 L HA -0.143 4.199 4.340 0.004 0.000 0.210 51 L C 1.774 178.634 176.870 -0.016 0.000 1.076 51 L CA 1.712 56.550 54.840 -0.004 0.000 0.749 51 L CB -0.797 41.267 42.059 0.008 0.000 0.893 51 L HN 0.643 nan 8.230 nan 0.000 0.432 52 N N -1.231 117.456 118.700 -0.021 0.000 2.039 52 N HA -0.180 4.563 4.740 0.004 0.000 0.193 52 N C 1.677 177.173 175.510 -0.024 0.000 1.044 52 N CA 1.917 54.952 53.050 -0.024 0.000 0.847 52 N CB 0.074 38.546 38.487 -0.026 0.000 1.030 52 N HN 0.524 nan 8.380 nan 0.000 0.422 53 S N -1.338 114.346 115.700 -0.027 0.000 2.503 53 S HA 0.257 4.729 4.470 0.004 0.000 0.217 53 S C 1.448 176.033 174.600 -0.025 0.000 0.999 53 S CA 0.638 58.822 58.200 -0.026 0.000 0.914 53 S CB 0.580 63.764 63.200 -0.028 0.000 0.782 53 S HN 0.570 nan 8.310 nan 0.000 0.520 54 G N 1.593 110.377 108.800 -0.027 0.000 2.159 54 G HA2 -0.320 3.643 3.960 0.004 0.000 0.256 54 G HA3 -0.320 3.643 3.960 0.004 0.000 0.256 54 G C -0.022 174.858 174.900 -0.032 0.000 0.977 54 G CA 0.407 45.491 45.100 -0.027 0.000 0.652 54 G HN 0.721 nan 8.290 nan 0.000 0.531 55 K N 0.670 121.048 120.400 -0.036 0.000 2.368 55 K HA 0.468 4.791 4.320 0.004 0.000 0.282 55 K C 0.713 177.284 176.600 -0.048 0.000 1.035 55 K CA -0.688 55.575 56.287 -0.038 0.000 0.973 55 K CB 0.122 32.598 32.500 -0.039 0.000 0.957 55 K HN 0.254 nan 8.250 nan 0.000 0.474 56 I N 6.958 127.502 120.570 -0.043 0.000 2.436 56 I HA -0.078 4.094 4.170 0.004 0.000 0.289 56 I C 1.152 177.238 176.117 -0.052 0.000 1.083 56 I CA -0.062 61.208 61.300 -0.051 0.000 1.372 56 I CB 0.535 38.512 38.000 -0.039 0.000 1.408 56 I HN 0.675 nan 8.210 nan 0.000 0.516 57 L N 4.925 126.105 121.223 -0.070 0.000 2.145 57 L HA 0.171 4.513 4.340 0.004 0.000 0.201 57 L C 0.704 177.557 176.870 -0.029 0.000 1.075 57 L CA 0.907 55.709 54.840 -0.064 0.000 0.773 57 L CB -0.111 41.888 42.059 -0.101 0.000 0.936 57 L HN 0.585 nan 8.230 nan 0.000 0.451 58 E N -0.478 119.707 120.200 -0.025 0.000 2.433 58 E HA 0.532 4.884 4.350 0.004 0.000 0.278 58 E C -1.219 175.386 176.600 0.008 0.000 0.976 58 E CA -0.217 56.212 56.400 0.048 0.000 0.793 58 E CB 2.509 32.319 29.700 0.184 0.000 1.311 58 E HN 0.042 nan 8.360 nan 0.000 0.460 59 S N 0.111 115.881 115.700 0.117 0.000 2.567 59 S HA 0.788 5.261 4.470 0.004 0.000 0.270 59 S C -1.452 173.334 174.600 0.310 0.000 1.152 59 S CA -0.895 57.386 58.200 0.135 0.000 0.835 59 S CB 1.394 64.622 63.200 0.046 0.000 1.115 59 S HN 0.423 nan 8.310 nan 0.000 0.459 60 F N 1.913 121.956 119.950 0.155 0.000 2.651 60 F HA 0.549 5.078 4.527 0.004 0.000 0.329 60 F C 0.404 176.300 175.800 0.160 0.000 1.186 60 F CA -0.429 57.665 58.000 0.157 0.000 1.046 60 F CB 1.439 40.554 39.000 0.192 0.000 1.296 60 F HN 0.911 nan 8.300 nan 0.000 0.497 61 R N 2.170 122.575 120.500 -0.159 0.000 3.610 61 R HA -0.218 4.125 4.340 0.004 0.000 0.274 61 R C 1.127 177.540 176.300 0.189 0.000 1.123 61 R CA 0.904 57.020 56.100 0.026 0.000 0.747 61 R CB -1.933 28.474 30.300 0.178 0.000 1.149 61 R HN 0.653 nan 8.270 nan 0.000 0.471 62 S N -0.656 115.121 115.700 0.128 0.000 2.555 62 S HA -0.050 4.423 4.470 0.004 0.000 0.230 62 S C 1.053 175.726 174.600 0.121 0.000 0.978 62 S CA 0.398 58.674 58.200 0.127 0.000 0.934 62 S CB 0.298 63.537 63.200 0.065 0.000 0.766 62 S HN 0.419 nan 8.310 nan 0.000 0.533 63 E N 0.748 121.009 120.200 0.101 0.000 2.538 63 E HA 0.196 4.549 4.350 0.004 0.000 0.207 63 E C -0.424 176.222 176.600 0.076 0.000 1.002 63 E CA -0.041 56.404 56.400 0.074 0.000 0.952 63 E CB 0.488 30.208 29.700 0.033 0.000 1.031 63 E HN 0.711 nan 8.360 nan 0.000 0.476 64 E N 1.429 121.706 120.200 0.128 0.000 2.277 64 E HA 0.292 4.644 4.350 0.004 0.000 0.274 64 E C -0.041 176.603 176.600 0.073 0.000 1.022 64 E CA -0.454 55.976 56.400 0.050 0.000 0.853 64 E CB 1.514 31.215 29.700 0.001 0.000 1.086 64 E HN -0.102 nan 8.360 nan 0.000 0.397 65 R N 1.784 122.221 120.500 -0.105 0.000 2.441 65 R HA 0.394 4.737 4.340 0.004 0.000 0.284 65 R C -0.699 175.404 176.300 -0.329 0.000 1.070 65 R CA 0.103 56.146 56.100 -0.094 0.000 1.047 65 R CB 0.457 30.694 30.300 -0.105 0.000 1.016 65 R HN 0.353 nan 8.270 nan 0.000 0.477 66 F N 1.586 121.441 119.950 -0.157 0.000 2.613 66 F HA 0.342 4.871 4.527 0.004 0.000 0.310 66 F C -2.039 173.568 175.800 -0.321 0.000 1.085 66 F CA -2.796 55.070 58.000 -0.224 0.000 0.945 66 F CB 1.854 40.667 39.000 -0.311 0.000 1.298 66 F HN 0.311 nan 8.300 nan 0.000 0.455 67 P HA 0.131 nan 4.420 nan 0.000 0.264 67 P C 0.451 177.642 177.300 -0.182 0.000 1.193 67 P CA 0.314 63.376 63.100 -0.064 0.000 0.763 67 P CB 0.533 32.245 31.700 0.019 0.000 0.810 68 M N 2.154 121.693 119.600 -0.103 0.000 2.349 68 M HA -0.052 4.430 4.480 0.004 0.000 0.266 68 M C 1.051 177.493 176.300 0.236 0.000 1.076 68 M CA 1.068 56.380 55.300 0.020 0.000 1.126 68 M CB -0.242 32.429 32.600 0.118 0.000 1.392 68 M HN 0.451 nan 8.290 nan 0.000 0.440 69 M N -1.628 118.080 119.600 0.180 0.000 7.319 69 M HA -0.387 4.095 4.480 0.004 0.000 0.307 69 M C 1.013 177.503 176.300 0.317 0.000 0.480 69 M CA 1.514 56.941 55.300 0.211 0.000 1.311 69 M CB -1.167 31.554 32.600 0.202 0.000 0.421 69 M HN 0.026 nan 8.290 nan 0.000 0.740 70 S N -0.619 115.220 115.700 0.233 0.000 2.558 70 S HA 0.002 4.475 4.470 0.004 0.000 0.217 70 S C 1.387 176.032 174.600 0.075 0.000 0.975 70 S CA 1.045 59.346 58.200 0.169 0.000 0.912 70 S CB -0.411 62.837 63.200 0.081 0.000 0.776 70 S HN 0.785 nan 8.310 nan 0.000 0.526 71 T N 0.309 114.965 114.554 0.171 0.000 2.962 71 T HA -0.120 4.232 4.350 0.004 0.000 0.270 71 T C 1.583 176.355 174.700 0.121 0.000 1.088 71 T CA 0.877 63.060 62.100 0.139 0.000 1.127 71 T CB -0.783 68.219 68.868 0.223 0.000 0.883 71 T HN 0.551 nan 8.240 nan 0.000 0.493 72 F N 1.724 121.731 119.950 0.094 0.000 2.451 72 F HA 0.279 4.810 4.527 0.005 0.000 0.299 72 F C 1.879 177.704 175.800 0.043 0.000 1.101 72 F CA 0.247 58.288 58.000 0.068 0.000 1.436 72 F CB -0.423 38.601 39.000 0.041 0.000 1.074 72 F HN 0.054 nan 8.300 nan 0.000 0.553 73 K N 0.825 120.678 120.400 -0.911 0.000 2.148 73 K HA -0.049 4.274 4.320 0.004 0.000 0.204 73 K C 2.084 178.479 176.600 -0.343 0.000 1.050 73 K CA 1.181 56.951 56.287 -0.862 0.000 0.942 73 K CB -0.388 31.716 32.500 -0.660 0.000 0.724 73 K HN 0.248 nan 8.250 nan 0.000 0.446 74 V N 1.890 121.700 119.914 -0.172 0.000 2.324 74 V HA -0.275 3.848 4.120 0.004 0.000 0.250 74 V C 2.109 178.210 176.094 0.013 0.000 1.060 74 V CA 1.733 64.014 62.300 -0.031 0.000 1.042 74 V CB -0.388 31.450 31.823 0.023 0.000 0.650 74 V HN 0.300 nan 8.190 nan 0.000 0.450 75 L N -1.087 120.158 121.223 0.038 0.000 2.072 75 L HA -0.143 4.200 4.340 0.004 0.000 0.205 75 L C 2.475 179.376 176.870 0.052 0.000 1.079 75 L CA 1.147 56.053 54.840 0.110 0.000 0.752 75 L CB -0.735 41.439 42.059 0.193 0.000 0.906 75 L HN 0.352 nan 8.230 nan 0.000 0.436 76 L N 0.156 121.386 121.223 0.011 0.000 1.990 76 L HA -0.271 4.072 4.340 0.004 0.000 0.213 76 L C 2.492 179.298 176.870 -0.106 0.000 1.072 76 L CA 2.035 56.854 54.840 -0.035 0.000 0.755 76 L CB -0.765 41.244 42.059 -0.083 0.000 0.889 76 L HN 0.247 nan 8.230 nan 0.000 0.432 77 c N 0.158 118.700 118.600 -0.098 0.000 2.446 77 c HA 0.052 4.625 4.570 0.004 0.000 0.279 77 c C 2.755 176.860 174.090 0.024 0.000 1.366 77 c CA 0.286 56.591 56.329 -0.040 0.000 1.763 77 c CB -1.922 40.560 42.510 -0.048 0.000 1.929 77 c HN 0.805 nan 8.230 nan 0.000 0.509 78 G N 0.866 109.666 108.800 0.000 0.000 2.446 78 G HA2 -0.132 3.831 3.960 0.004 0.000 0.217 78 G HA3 -0.132 3.831 3.960 0.004 0.000 0.217 78 G C 1.902 176.646 174.900 -0.259 0.000 1.168 78 G CA 1.104 46.197 45.100 -0.011 0.000 0.771 78 G HN 0.587 nan 8.290 nan 0.000 0.551 79 A N 0.781 123.229 122.820 -0.620 0.000 1.908 79 A HA -0.011 4.312 4.320 0.004 0.000 0.218 79 A C 2.364 179.602 177.584 -0.576 0.000 1.181 79 A CA 1.514 52.755 52.037 -1.326 0.000 0.627 79 A CB -0.288 18.034 19.000 -1.129 0.000 0.818 79 A HN 0.304 nan 8.150 nan 0.000 0.445 80 I N -0.307 120.096 120.570 -0.278 0.000 2.252 80 I HA -0.193 3.980 4.170 0.004 0.000 0.245 80 I C 2.444 178.533 176.117 -0.047 0.000 1.102 80 I CA 1.185 62.416 61.300 -0.115 0.000 1.385 80 I CB -1.295 36.675 38.000 -0.049 0.000 1.064 80 I HN 0.291 nan 8.210 nan 0.000 0.414 81 L N -0.229 120.988 121.223 -0.011 0.000 2.141 81 L HA -0.174 4.169 4.340 0.004 0.000 0.209 81 L C 2.700 179.575 176.870 0.007 0.000 1.094 81 L CA 0.869 55.728 54.840 0.032 0.000 0.763 81 L CB -0.440 41.654 42.059 0.057 0.000 0.908 81 L HN 0.176 nan 8.230 nan 0.000 0.437 82 S N -0.312 115.370 115.700 -0.029 0.000 2.368 82 S HA -0.155 4.318 4.470 0.004 0.000 0.225 82 S C 2.107 176.731 174.600 0.038 0.000 1.030 82 S CA 1.212 59.433 58.200 0.035 0.000 0.999 82 S CB -0.046 63.212 63.200 0.098 0.000 0.844 82 S HN 0.341 nan 8.310 nan 0.000 0.459 83 R N 0.173 120.669 120.500 -0.008 0.000 2.092 83 R HA 0.017 4.360 4.340 0.004 0.000 0.231 83 R C 2.181 178.496 176.300 0.025 0.000 1.119 83 R CA 1.371 57.482 56.100 0.018 0.000 0.970 83 R CB -0.451 29.850 30.300 0.002 0.000 0.864 83 R HN 0.445 nan 8.270 nan 0.000 0.440 84 I N 1.146 121.729 120.570 0.021 0.000 2.142 84 I HA -0.291 3.881 4.170 0.004 0.000 0.240 84 I C 1.690 177.822 176.117 0.026 0.000 1.078 84 I CA 1.377 62.693 61.300 0.027 0.000 1.343 84 I CB -0.381 37.638 38.000 0.032 0.000 1.046 84 I HN 0.050 nan 8.210 nan 0.000 0.405 85 D N 1.121 121.537 120.400 0.027 0.000 2.172 85 D HA -0.215 4.428 4.640 0.004 0.000 0.196 85 D C 1.957 178.276 176.300 0.033 0.000 0.999 85 D CA 1.801 55.819 54.000 0.029 0.000 0.856 85 D CB -0.203 40.620 40.800 0.038 0.000 0.934 85 D HN 0.430 nan 8.370 nan 0.000 0.453 86 A N -0.730 122.114 122.820 0.041 0.000 2.251 86 A HA 0.445 4.767 4.320 0.004 0.000 0.209 86 A C 1.688 179.293 177.584 0.035 0.000 1.187 86 A CA 0.911 52.974 52.037 0.042 0.000 0.823 86 A CB -0.152 18.882 19.000 0.056 0.000 0.846 86 A HN 0.245 nan 8.150 nan 0.000 0.486 87 G N -0.648 108.171 108.800 0.030 0.000 2.160 87 G HA2 -0.284 3.679 3.960 0.004 0.000 0.251 87 G HA3 -0.284 3.679 3.960 0.004 0.000 0.251 87 G C 0.467 175.384 174.900 0.028 0.000 1.008 87 G CA 0.546 45.662 45.100 0.027 0.000 0.724 87 G HN 0.614 nan 8.290 nan 0.000 0.514 88 Q N -0.844 118.975 119.800 0.032 0.000 2.247 88 Q HA 0.362 4.705 4.340 0.004 0.000 0.204 88 Q C 0.468 176.486 176.000 0.030 0.000 0.872 88 Q CA 0.633 56.455 55.803 0.032 0.000 0.951 88 Q CB 1.023 29.784 28.738 0.038 0.000 1.099 88 Q HN 0.568 nan 8.270 nan 0.000 0.501 89 E N 1.216 121.433 120.200 0.028 0.000 2.407 89 E HA 0.153 4.506 4.350 0.004 0.000 0.279 89 E C -1.891 174.727 176.600 0.029 0.000 1.012 89 E CA -0.477 55.940 56.400 0.028 0.000 0.800 89 E CB 1.265 30.979 29.700 0.024 0.000 1.276 89 E HN 0.108 nan 8.360 nan 0.000 0.452 90 Q N 3.069 122.888 119.800 0.031 0.000 2.323 90 Q HA 0.472 4.814 4.340 0.004 0.000 0.271 90 Q C 0.292 176.317 176.000 0.042 0.000 1.048 90 Q CA -0.752 55.071 55.803 0.033 0.000 0.792 90 Q CB 2.022 30.777 28.738 0.028 0.000 1.280 90 Q HN 0.576 nan 8.270 nan 0.000 0.441 91 L N 1.580 122.835 121.223 0.053 0.000 2.064 91 L HA -0.226 4.117 4.340 0.004 0.000 0.216 91 L C 1.790 178.697 176.870 0.061 0.000 1.077 91 L CA 2.062 56.948 54.840 0.077 0.000 0.766 91 L CB -0.297 41.810 42.059 0.080 0.000 0.890 91 L HN 1.084 nan 8.230 nan 0.000 0.435 92 G N -1.139 107.686 108.800 0.042 0.000 2.985 92 G HA2 -0.080 3.882 3.960 0.004 0.000 0.209 92 G HA3 -0.080 3.882 3.960 0.004 0.000 0.209 92 G C 0.815 175.728 174.900 0.022 0.000 1.165 92 G CA -0.457 44.662 45.100 0.030 0.000 0.776 92 G HN 0.208 nan 8.290 nan 0.000 0.541 93 R N 0.893 121.408 120.500 0.025 0.000 2.484 93 R HA 0.207 4.549 4.340 0.004 0.000 0.293 93 R C 0.275 176.582 176.300 0.012 0.000 1.023 93 R CA -0.472 55.642 56.100 0.023 0.000 1.037 93 R CB 0.289 30.606 30.300 0.028 0.000 0.951 93 R HN 0.152 nan 8.270 nan 0.000 0.418 94 R N 4.582 125.087 120.500 0.009 0.000 2.357 94 R HA 0.307 4.649 4.340 0.004 0.000 0.296 94 R C -0.714 175.581 176.300 -0.007 0.000 1.052 94 R CA -0.271 55.815 56.100 -0.023 0.000 0.988 94 R CB 0.682 30.962 30.300 -0.033 0.000 1.025 94 R HN 0.586 nan 8.270 nan 0.000 0.469 95 I N 3.244 123.788 120.570 -0.043 0.000 2.498 95 I HA 0.268 4.440 4.170 0.004 0.000 0.290 95 I C -0.736 175.363 176.117 -0.030 0.000 1.032 95 I CA -0.822 60.498 61.300 0.033 0.000 1.073 95 I CB 2.011 40.060 38.000 0.083 0.000 1.251 95 I HN 0.697 nan 8.210 nan 0.000 0.426 96 H N 4.899 124.027 119.070 0.096 0.000 2.499 96 H HA 0.663 5.221 4.556 0.004 0.000 0.340 96 H C -1.182 174.203 175.328 0.095 0.000 1.148 96 H CA -0.165 55.875 56.048 -0.012 0.000 1.215 96 H CB 1.636 31.364 29.762 -0.058 0.000 1.529 96 H HN 0.484 nan 8.280 nan 0.000 0.510 97 Y N -1.356 119.026 120.300 0.136 0.000 2.744 97 Y HA 0.641 5.194 4.550 0.004 0.000 0.330 97 Y C -0.838 175.098 175.900 0.060 0.000 1.263 97 Y CA -1.267 56.874 58.100 0.068 0.000 1.065 97 Y CB 0.704 39.183 38.460 0.031 0.000 1.306 97 Y HN 0.621 nan 8.280 nan 0.000 0.459 98 S N -0.757 115.078 115.700 0.226 0.000 2.715 98 S HA 0.289 4.762 4.470 0.004 0.000 0.307 98 S C 0.526 175.222 174.600 0.160 0.000 1.119 98 S CA -0.346 57.922 58.200 0.113 0.000 0.937 98 S CB 1.932 65.166 63.200 0.057 0.000 1.150 98 S HN 0.935 nan 8.310 nan 0.000 0.521 99 Q N 0.680 120.531 119.800 0.086 0.000 2.112 99 Q HA -0.197 4.146 4.340 0.004 0.000 0.206 99 Q C 1.231 177.267 176.000 0.061 0.000 0.987 99 Q CA 2.214 58.061 55.803 0.074 0.000 0.858 99 Q CB -0.378 28.382 28.738 0.037 0.000 0.905 99 Q HN 0.730 nan 8.270 nan 0.000 0.420 100 N N 0.696 119.423 118.700 0.045 0.000 2.443 100 N HA -0.123 4.619 4.740 0.004 0.000 0.184 100 N C 0.592 176.108 175.510 0.011 0.000 1.037 100 N CA 1.174 54.236 53.050 0.021 0.000 0.896 100 N CB -0.096 38.396 38.487 0.009 0.000 0.959 100 N HN 0.377 nan 8.380 nan 0.000 0.442 101 D N 0.300 120.723 120.400 0.038 0.000 2.323 101 D HA 0.021 4.664 4.640 0.004 0.000 0.209 101 D C 0.453 176.745 176.300 -0.015 0.000 0.973 101 D CA 0.119 54.120 54.000 0.001 0.000 0.874 101 D CB 0.452 41.270 40.800 0.030 0.000 0.930 101 D HN 0.248 nan 8.370 nan 0.000 0.521 102 L N 1.928 123.163 121.223 0.021 0.000 2.410 102 L HA 0.103 4.445 4.340 0.004 0.000 0.273 102 L C 0.648 177.521 176.870 0.005 0.000 1.144 102 L CA -0.375 54.472 54.840 0.011 0.000 0.863 102 L CB 0.903 42.986 42.059 0.040 0.000 1.140 102 L HN -0.170 nan 8.230 nan 0.000 0.463 103 V N 0.050 119.967 119.914 0.004 0.000 3.234 103 V HA 0.481 4.604 4.120 0.004 0.000 0.317 103 V C 0.075 176.196 176.094 0.044 0.000 1.147 103 V CA -1.122 61.194 62.300 0.026 0.000 1.037 103 V CB 1.484 33.331 31.823 0.040 0.000 1.148 103 V HN 0.717 nan 8.190 nan 0.000 0.455 104 E N 0.313 120.555 120.200 0.069 0.000 2.442 104 E HA 0.110 4.462 4.350 0.004 0.000 0.262 104 E C -0.789 175.912 176.600 0.168 0.000 1.004 104 E CA 0.658 57.120 56.400 0.102 0.000 0.928 104 E CB -0.091 29.671 29.700 0.103 0.000 0.937 104 E HN 0.883 nan 8.360 nan 0.000 0.446 105 Y N 1.476 121.789 120.300 0.021 0.000 2.973 105 Y HA -0.289 4.263 4.550 0.003 0.000 0.153 105 Y C -1.056 174.852 175.900 0.014 0.000 1.748 105 Y CA 0.581 58.692 58.100 0.018 0.000 0.920 105 Y CB -1.432 37.041 38.460 0.021 0.000 1.478 105 Y HN 0.351 nan 8.280 nan 0.000 0.366 106 S N 5.079 120.623 115.700 -0.260 0.000 2.062 106 S HA 0.230 4.702 4.470 0.004 0.000 0.163 106 S C -1.288 173.150 174.600 -0.269 0.000 1.612 106 S CA -0.268 57.772 58.200 -0.267 0.000 1.251 106 S CB 1.065 64.198 63.200 -0.112 0.000 1.174 106 S HN 0.468 nan 8.310 nan 0.000 0.428 107 P HA -0.097 nan 4.420 nan 0.000 0.216 107 P C 1.267 178.495 177.300 -0.121 0.000 1.150 107 P CA 0.979 63.925 63.100 -0.258 0.000 0.837 107 P CB 0.117 31.625 31.700 -0.319 0.000 0.786 108 V N 0.376 120.224 119.914 -0.111 0.000 2.374 108 V HA -0.116 4.007 4.120 0.004 0.000 0.241 108 V C 2.820 178.983 176.094 0.114 0.000 1.034 108 V CA 2.422 64.728 62.300 0.011 0.000 1.037 108 V CB -2.022 29.790 31.823 -0.018 0.000 0.682 108 V HN 0.207 nan 8.190 nan 0.000 0.463 109 T N 0.560 115.138 114.554 0.041 0.000 2.881 109 T HA -0.229 4.123 4.350 0.004 0.000 0.270 109 T C 1.598 176.434 174.700 0.227 0.000 1.068 109 T CA 1.561 63.738 62.100 0.129 0.000 1.131 109 T CB -0.518 68.289 68.868 -0.101 0.000 0.871 109 T HN 0.787 nan 8.240 nan 0.000 0.479 110 E N 0.761 121.018 120.200 0.095 0.000 2.409 110 E HA -0.076 4.277 4.350 0.004 0.000 0.198 110 E C 1.488 178.112 176.600 0.039 0.000 1.024 110 E CA 0.594 57.041 56.400 0.077 0.000 0.861 110 E CB -0.094 29.615 29.700 0.015 0.000 0.788 110 E HN 0.220 nan 8.360 nan 0.000 0.521 111 K N 0.299 120.710 120.400 0.019 0.000 2.372 111 K HA 0.141 4.463 4.320 0.004 0.000 0.200 111 K C -0.151 176.187 176.600 -0.436 0.000 1.022 111 K CA 0.137 56.318 56.287 -0.176 0.000 1.125 111 K CB 0.414 32.783 32.500 -0.218 0.000 0.855 111 K HN 0.281 nan 8.250 nan 0.000 0.524 112 H N -0.235 118.855 119.070 0.033 0.000 2.767 112 H HA 0.185 4.743 4.556 0.004 0.000 0.235 112 H C 0.775 176.001 175.328 -0.170 0.000 1.256 112 H CA -0.076 55.958 56.048 -0.023 0.000 0.957 112 H CB 0.335 30.109 29.762 0.019 0.000 2.117 112 H HN -0.053 nan 8.280 nan 0.000 0.602 113 L N 0.453 121.625 121.223 -0.085 0.000 2.131 113 L HA -0.129 4.214 4.340 0.004 0.000 0.210 113 L C 2.513 179.287 176.870 -0.160 0.000 1.092 113 L CA 1.969 56.681 54.840 -0.215 0.000 0.759 113 L CB -0.273 41.739 42.059 -0.078 0.000 0.903 113 L HN 0.316 nan 8.230 nan 0.000 0.435 114 T N -3.755 110.763 114.554 -0.060 0.000 2.939 114 T HA -0.089 4.264 4.350 0.004 0.000 0.254 114 T C 1.419 176.188 174.700 0.116 0.000 1.041 114 T CA 0.787 62.891 62.100 0.007 0.000 1.142 114 T CB -0.242 68.623 68.868 -0.005 0.000 0.874 114 T HN 0.397 nan 8.240 nan 0.000 0.452 115 D N 1.516 121.965 120.400 0.083 0.000 2.354 115 D HA 0.259 4.901 4.640 0.004 0.000 0.209 115 D C 1.345 177.556 176.300 -0.147 0.000 1.015 115 D CA 0.575 54.643 54.000 0.114 0.000 0.867 115 D CB -0.618 40.249 40.800 0.112 0.000 0.933 115 D HN 0.677 nan 8.370 nan 0.000 0.520 116 G N 0.476 109.068 108.800 -0.347 0.000 2.804 116 G HA2 -0.180 3.783 3.960 0.004 0.000 0.230 116 G HA3 -0.180 3.783 3.960 0.004 0.000 0.230 116 G C -0.620 174.137 174.900 -0.240 0.000 1.386 116 G CA 0.108 44.861 45.100 -0.579 0.000 0.875 116 G HN 0.286 nan 8.290 nan 0.000 0.557 117 M N 0.211 119.733 119.600 -0.129 0.000 2.550 117 M HA 0.523 5.006 4.480 0.004 0.000 0.292 117 M C 0.610 176.857 176.300 -0.090 0.000 1.221 117 M CA -0.312 54.909 55.300 -0.131 0.000 0.873 117 M CB 2.683 35.227 32.600 -0.093 0.000 1.727 117 M HN 1.115 nan 8.290 nan 0.000 0.459 118 T N -1.458 113.045 114.554 -0.086 0.000 2.874 118 T HA 0.347 4.699 4.350 0.004 0.000 0.281 118 T C 1.013 175.693 174.700 -0.034 0.000 0.994 118 T CA -0.881 61.194 62.100 -0.042 0.000 1.015 118 T CB 0.926 69.783 68.868 -0.019 0.000 1.028 118 T HN 0.397 nan 8.240 nan 0.000 0.523 119 V N 1.243 121.153 119.914 -0.007 0.000 2.332 119 V HA -0.147 3.976 4.120 0.004 0.000 0.248 119 V C 3.005 179.093 176.094 -0.010 0.000 1.055 119 V CA 2.277 64.572 62.300 -0.009 0.000 1.038 119 V CB -1.056 30.781 31.823 0.022 0.000 0.651 119 V HN 0.934 nan 8.190 nan 0.000 0.450 120 R N 0.145 120.686 120.500 0.069 0.000 2.080 120 R HA -0.214 4.129 4.340 0.004 0.000 0.236 120 R C 2.331 178.647 176.300 0.026 0.000 1.137 120 R CA 2.151 58.361 56.100 0.182 0.000 0.943 120 R CB -0.265 30.166 30.300 0.218 0.000 0.846 120 R HN 0.618 nan 8.270 nan 0.000 0.431 121 E N 0.163 120.346 120.200 -0.029 0.000 2.110 121 E HA -0.201 4.151 4.350 0.004 0.000 0.193 121 E C 2.040 178.532 176.600 -0.180 0.000 0.988 121 E CA 1.371 57.712 56.400 -0.099 0.000 0.804 121 E CB -0.071 29.553 29.700 -0.126 0.000 0.745 121 E HN 0.380 nan 8.360 nan 0.000 0.458 122 L N 0.023 121.137 121.223 -0.180 0.000 2.093 122 L HA -0.183 4.160 4.340 0.004 0.000 0.208 122 L C 2.520 179.188 176.870 -0.337 0.000 1.085 122 L CA 0.601 55.313 54.840 -0.213 0.000 0.755 122 L CB -0.289 41.674 42.059 -0.159 0.000 0.904 122 L HN 0.305 nan 8.230 nan 0.000 0.435 123 c N -1.310 116.993 118.600 -0.495 0.000 2.457 123 c HA -0.131 4.441 4.570 0.004 0.000 0.278 123 c C 3.351 176.766 174.090 -1.125 0.000 1.309 123 c CA 1.225 57.023 56.329 -0.886 0.000 1.735 123 c CB -0.371 41.314 42.510 -1.375 0.000 1.992 123 c HN 0.565 nan 8.230 nan 0.000 0.493 124 S N 0.701 115.787 115.700 -1.024 0.000 2.359 124 S HA -0.151 4.321 4.470 0.004 0.000 0.224 124 S C 2.060 176.447 174.600 -0.355 0.000 1.035 124 S CA 1.795 59.594 58.200 -0.669 0.000 1.018 124 S CB -0.337 62.731 63.200 -0.220 0.000 0.876 124 S HN 0.616 nan 8.310 nan 0.000 0.448 125 A N 1.367 124.020 122.820 -0.278 0.000 1.908 125 A HA 0.137 4.459 4.320 0.004 0.000 0.218 125 A C 2.481 179.954 177.584 -0.185 0.000 1.181 125 A CA 2.052 53.977 52.037 -0.187 0.000 0.627 125 A CB -1.432 17.470 19.000 -0.165 0.000 0.818 125 A HN 0.788 nan 8.150 nan 0.000 0.445 126 A N -0.271 122.399 122.820 -0.249 0.000 1.873 126 A HA -0.015 4.307 4.320 0.004 0.000 0.215 126 A C 2.155 179.614 177.584 -0.208 0.000 1.186 126 A CA 1.533 53.436 52.037 -0.224 0.000 0.616 126 A CB -0.519 18.315 19.000 -0.276 0.000 0.823 126 A HN 0.498 nan 8.150 nan 0.000 0.442 127 I N -0.278 120.131 120.570 -0.268 0.000 2.235 127 I HA -0.153 4.020 4.170 0.004 0.000 0.241 127 I C 2.783 178.851 176.117 -0.082 0.000 1.085 127 I CA 1.800 62.999 61.300 -0.169 0.000 1.378 127 I CB -0.588 37.322 38.000 -0.150 0.000 1.076 127 I HN 0.513 nan 8.210 nan 0.000 0.415 128 T N -1.900 112.603 114.554 -0.085 0.000 3.043 128 T HA 0.050 4.402 4.350 0.004 0.000 0.263 128 T C 1.514 176.215 174.700 0.002 0.000 1.094 128 T CA 0.628 62.717 62.100 -0.018 0.000 1.127 128 T CB 0.217 69.089 68.868 0.007 0.000 0.905 128 T HN 0.061 nan 8.240 nan 0.000 0.490 129 M N 0.288 119.884 119.600 -0.007 0.000 2.300 129 M HA 0.429 4.912 4.480 0.004 0.000 0.313 129 M C 1.115 177.511 176.300 0.160 0.000 0.988 129 M CA 0.049 55.380 55.300 0.052 0.000 1.012 129 M CB 0.023 32.616 32.600 -0.012 0.000 1.586 129 M HN 0.385 nan 8.290 nan 0.000 0.562 130 S N 2.289 118.047 115.700 0.096 0.000 3.521 130 S HA -0.142 4.331 4.470 0.004 0.000 0.328 130 S C 0.165 174.901 174.600 0.227 0.000 1.165 130 S CA 0.583 58.877 58.200 0.157 0.000 0.941 130 S CB -1.261 62.053 63.200 0.190 0.000 0.951 130 S HN 0.659 nan 8.310 nan 0.000 0.539 131 D N 0.974 121.386 120.400 0.021 0.000 2.451 131 D HA 0.046 4.689 4.640 0.004 0.000 0.254 131 D C 1.312 177.601 176.300 -0.019 0.000 1.204 131 D CA 0.089 54.025 54.000 -0.107 0.000 0.896 131 D CB 0.311 41.011 40.800 -0.167 0.000 1.136 131 D HN 0.404 nan 8.370 nan 0.000 0.499 132 N N 2.444 121.171 118.700 0.044 0.000 2.135 132 N HA -0.114 4.628 4.740 0.004 0.000 0.186 132 N C 1.570 177.107 175.510 0.045 0.000 1.027 132 N CA 1.068 54.177 53.050 0.098 0.000 0.849 132 N CB -0.260 38.322 38.487 0.157 0.000 1.002 132 N HN 0.441 nan 8.380 nan 0.000 0.425 133 T N 1.326 115.862 114.554 -0.029 0.000 2.788 133 T HA -0.035 4.318 4.350 0.004 0.000 0.268 133 T C 1.984 176.603 174.700 -0.135 0.000 1.044 133 T CA 1.200 63.248 62.100 -0.085 0.000 1.139 133 T CB -0.273 68.502 68.868 -0.155 0.000 0.867 133 T HN 0.319 nan 8.240 nan 0.000 0.454 134 A N 1.577 124.307 122.820 -0.150 0.000 1.908 134 A HA 0.083 4.406 4.320 0.004 0.000 0.218 134 A C 2.665 180.193 177.584 -0.093 0.000 1.181 134 A CA 1.912 53.851 52.037 -0.163 0.000 0.627 134 A CB -1.157 17.742 19.000 -0.168 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.445 135 A N 0.190 122.988 122.820 -0.037 0.000 1.908 135 A HA -0.218 4.104 4.320 0.004 0.000 0.218 135 A C 1.935 179.613 177.584 0.158 0.000 1.181 135 A CA 1.924 53.983 52.037 0.036 0.000 0.627 135 A CB -0.650 18.409 19.000 0.098 0.000 0.818 135 A HN 0.551 nan 8.150 nan 0.000 0.445 136 N N 0.116 118.932 118.700 0.193 0.000 2.142 136 N HA -0.078 4.665 4.740 0.004 0.000 0.186 136 N C 1.654 177.322 175.510 0.263 0.000 1.023 136 N CA 1.342 54.598 53.050 0.342 0.000 0.852 136 N CB -0.526 38.115 38.487 0.257 0.000 0.998 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 L N 0.512 121.772 121.223 0.061 0.000 2.017 137 L HA -0.116 4.227 4.340 0.004 0.000 0.208 137 L C 2.212 179.113 176.870 0.052 0.000 1.073 137 L CA 0.836 55.682 54.840 0.009 0.000 0.745 137 L CB -0.517 41.457 42.059 -0.140 0.000 0.894 137 L HN 0.107 nan 8.230 nan 0.000 0.432 138 L N -0.644 120.593 121.223 0.023 0.000 2.042 138 L HA -0.260 4.082 4.340 0.004 0.000 0.210 138 L C 2.536 179.441 176.870 0.058 0.000 1.076 138 L CA 1.294 56.141 54.840 0.013 0.000 0.749 138 L CB -0.491 41.542 42.059 -0.043 0.000 0.893 138 L HN 0.236 nan 8.230 nan 0.000 0.432 139 L N -0.860 120.431 121.223 0.113 0.000 2.017 139 L HA -0.227 4.116 4.340 0.004 0.000 0.208 139 L C 2.626 179.586 176.870 0.149 0.000 1.073 139 L CA 1.669 56.553 54.840 0.073 0.000 0.745 139 L CB -0.823 41.205 42.059 -0.052 0.000 0.894 139 L HN 0.270 nan 8.230 nan 0.000 0.432 140 T N -1.331 113.430 114.554 0.345 0.000 2.778 140 T HA -0.242 4.111 4.350 0.004 0.000 0.269 140 T C 1.858 176.655 174.700 0.162 0.000 1.050 140 T CA 1.902 64.194 62.100 0.319 0.000 1.137 140 T CB -0.532 68.477 68.868 0.236 0.000 0.860 140 T HN 0.617 nan 8.240 nan 0.000 0.468 141 T N 1.221 115.839 114.554 0.107 0.000 2.915 141 T HA -0.012 4.341 4.350 0.004 0.000 0.269 141 T C 1.767 176.499 174.700 0.054 0.000 1.071 141 T CA 1.033 63.174 62.100 0.067 0.000 1.132 141 T CB -0.679 68.214 68.868 0.042 0.000 0.878 141 T HN 0.711 nan 8.240 nan 0.000 0.479 142 I N -2.944 117.654 120.570 0.047 0.000 3.976 142 I HA 0.663 4.835 4.170 0.004 0.000 0.337 142 I C 1.191 177.332 176.117 0.041 0.000 1.359 142 I CA -0.190 61.130 61.300 0.033 0.000 1.098 142 I CB -0.082 37.920 38.000 0.002 0.000 1.027 142 I HN 0.335 nan 8.210 nan 0.000 0.394 143 G N 1.082 109.919 108.800 0.061 0.000 2.167 143 G HA2 0.159 4.122 3.960 0.004 0.000 0.194 143 G HA3 0.159 4.122 3.960 0.004 0.000 0.194 143 G C 0.558 175.479 174.900 0.035 0.000 1.027 143 G CA -0.126 45.014 45.100 0.068 0.000 0.717 143 G HN 1.488 nan 8.290 nan 0.000 0.501 144 G N -1.134 107.659 108.800 -0.012 0.000 2.760 144 G HA2 0.115 4.078 3.960 0.004 0.000 0.246 144 G HA3 0.115 4.078 3.960 0.004 0.000 0.246 144 G C -0.834 173.803 174.900 -0.438 0.000 1.359 144 G CA 0.196 45.105 45.100 -0.317 0.000 0.861 144 G HN 0.599 nan 8.290 nan 0.000 0.541 145 P HA -0.144 nan 4.420 nan 0.000 0.217 145 P C 1.870 179.030 177.300 -0.233 0.000 1.151 145 P CA 2.560 65.373 63.100 -0.479 0.000 0.849 145 P CB -0.049 31.307 31.700 -0.573 0.000 0.787 146 K N -0.440 119.857 120.400 -0.170 0.000 2.155 146 K HA -0.025 4.298 4.320 0.004 0.000 0.203 146 K C 2.140 178.722 176.600 -0.030 0.000 1.052 146 K CA 2.049 58.291 56.287 -0.075 0.000 0.948 146 K CB -1.621 30.853 32.500 -0.044 0.000 0.728 146 K HN 0.057 nan 8.250 nan 0.000 0.448 147 G N 1.243 110.024 108.800 -0.032 0.000 2.402 147 G HA2 -0.202 3.761 3.960 0.004 0.000 0.216 147 G HA3 -0.202 3.761 3.960 0.004 0.000 0.216 147 G C 1.418 176.359 174.900 0.068 0.000 1.162 147 G CA 0.825 45.938 45.100 0.022 0.000 0.777 147 G HN 0.301 nan 8.290 nan 0.000 0.539 148 L N 1.257 122.497 121.223 0.030 0.000 2.083 148 L HA -0.017 4.326 4.340 0.004 0.000 0.209 148 L C 2.864 179.831 176.870 0.162 0.000 1.083 148 L CA 2.552 57.457 54.840 0.109 0.000 0.752 148 L CB -1.017 41.082 42.059 0.066 0.000 0.899 148 L HN 0.201 nan 8.230 nan 0.000 0.433 149 T N -0.064 114.533 114.554 0.071 0.000 2.708 149 T HA -0.161 4.191 4.350 0.004 0.000 0.266 149 T C 1.948 176.717 174.700 0.116 0.000 1.037 149 T CA 1.416 63.563 62.100 0.077 0.000 1.146 149 T CB -0.680 68.201 68.868 0.022 0.000 0.865 149 T HN 0.521 nan 8.240 nan 0.000 0.435 150 A N 1.560 124.435 122.820 0.092 0.000 1.873 150 A HA -0.112 4.211 4.320 0.004 0.000 0.218 150 A C 2.033 179.703 177.584 0.144 0.000 1.193 150 A CA 1.871 53.963 52.037 0.092 0.000 0.629 150 A CB -1.192 17.843 19.000 0.058 0.000 0.826 150 A HN 0.495 nan 8.150 nan 0.000 0.447 151 F N 0.634 120.620 119.950 0.061 0.000 2.091 151 F HA -0.225 4.305 4.527 0.004 0.000 0.299 151 F C 1.878 177.723 175.800 0.075 0.000 1.103 151 F CA 2.083 60.122 58.000 0.064 0.000 1.228 151 F CB -0.372 38.657 39.000 0.050 0.000 0.984 151 F HN 0.159 nan 8.300 nan 0.000 0.477 152 L N -0.554 120.654 121.223 -0.025 0.000 2.083 152 L HA -0.254 4.089 4.340 0.004 0.000 0.209 152 L C 2.738 179.506 176.870 -0.169 0.000 1.083 152 L CA 1.534 56.293 54.840 -0.134 0.000 0.752 152 L CB -1.134 40.971 42.059 0.077 0.000 0.899 152 L HN 0.322 nan 8.230 nan 0.000 0.433 153 H N 0.881 119.895 119.070 -0.092 0.000 2.290 153 H HA -0.180 4.379 4.556 0.004 0.000 0.298 153 H C 1.939 177.225 175.328 -0.071 0.000 1.087 153 H CA 1.923 57.984 56.048 0.021 0.000 1.291 153 H CB 0.080 29.912 29.762 0.117 0.000 1.369 153 H HN 0.338 nan 8.280 nan 0.000 0.492 154 N N 0.986 119.700 118.700 0.023 0.000 2.272 154 N HA -0.157 4.586 4.740 0.004 0.000 0.185 154 N C 2.055 177.431 175.510 -0.224 0.000 1.014 154 N CA 1.569 54.579 53.050 -0.066 0.000 0.870 154 N CB -0.362 38.084 38.487 -0.068 0.000 0.975 154 N HN 0.633 nan 8.380 nan 0.000 0.433 155 M N -2.966 116.385 119.600 -0.416 0.000 2.494 155 M HA 0.357 4.839 4.480 0.004 0.000 0.232 155 M C 0.826 176.945 176.300 -0.301 0.000 1.137 155 M CA 0.563 55.639 55.300 -0.374 0.000 1.012 155 M CB 0.669 32.952 32.600 -0.528 0.000 1.567 155 M HN -0.011 nan 8.290 nan 0.000 0.486 156 G N 0.754 109.323 108.800 -0.386 0.000 2.159 156 G HA2 -0.227 3.736 3.960 0.004 0.000 0.227 156 G HA3 -0.227 3.736 3.960 0.004 0.000 0.227 156 G C -0.585 173.920 174.900 -0.658 0.000 0.986 156 G CA 0.124 44.919 45.100 -0.507 0.000 0.651 156 G HN 0.593 nan 8.290 nan 0.000 0.523 157 D N 0.268 120.347 120.400 -0.535 0.000 2.443 157 D HA 0.498 5.141 4.640 0.004 0.000 0.221 157 D C 0.802 176.895 176.300 -0.344 0.000 1.097 157 D CA -0.554 53.228 54.000 -0.364 0.000 0.865 157 D CB -0.044 40.660 40.800 -0.161 0.000 1.034 157 D HN 0.509 nan 8.370 nan 0.000 0.511 158 H N 1.531 120.527 119.070 -0.124 0.000 2.505 158 H HA 0.205 4.763 4.556 0.004 0.000 0.289 158 H C 1.237 176.560 175.328 -0.008 0.000 1.052 158 H CA -0.296 55.700 56.048 -0.086 0.000 1.156 158 H CB 1.080 30.750 29.762 -0.152 0.000 1.507 158 H HN 0.168 nan 8.280 nan 0.000 0.548 159 V N -0.627 119.321 119.914 0.057 0.000 2.854 159 V HA -0.014 4.108 4.120 0.004 0.000 0.236 159 V C 1.010 177.129 176.094 0.043 0.000 1.157 159 V CA 0.595 62.925 62.300 0.049 0.000 1.187 159 V CB 0.559 32.401 31.823 0.032 0.000 0.949 159 V HN 0.223 nan 8.190 nan 0.000 0.488 160 T N 4.363 118.941 114.554 0.040 0.000 2.888 160 T HA 0.402 4.755 4.350 0.004 0.000 0.301 160 T C -0.083 174.643 174.700 0.043 0.000 1.001 160 T CA 0.131 62.259 62.100 0.046 0.000 1.147 160 T CB 0.049 68.957 68.868 0.067 0.000 0.931 160 T HN 0.585 nan 8.240 nan 0.000 0.541 161 R N 1.883 122.394 120.500 0.018 0.000 2.651 161 R HA 0.759 5.102 4.340 0.004 0.000 0.278 161 R C -1.884 174.381 176.300 -0.058 0.000 1.010 161 R CA -1.129 54.968 56.100 -0.005 0.000 0.896 161 R CB 1.164 31.458 30.300 -0.009 0.000 1.211 161 R HN 0.397 nan 8.270 nan 0.000 0.456 162 L N 1.293 122.454 121.223 -0.103 0.000 2.342 162 L HA 0.478 4.821 4.340 0.004 0.000 0.271 162 L C -0.462 176.284 176.870 -0.207 0.000 1.008 162 L CA 0.037 54.747 54.840 -0.216 0.000 0.818 162 L CB 2.052 43.900 42.059 -0.351 0.000 1.296 162 L HN 0.867 nan 8.230 nan 0.000 0.427 163 D N 1.712 121.979 120.400 -0.221 0.000 2.318 163 D HA 0.169 4.811 4.640 0.004 0.000 0.294 163 D C 0.146 176.334 176.300 -0.186 0.000 1.091 163 D CA 0.077 53.977 54.000 -0.166 0.000 0.883 163 D CB 1.155 41.898 40.800 -0.096 0.000 1.545 163 D HN 0.392 nan 8.370 nan 0.000 0.513 164 R N -0.305 120.075 120.500 -0.200 0.000 2.902 164 R HA 0.486 4.828 4.340 0.004 0.000 0.258 164 R C -1.010 175.171 176.300 -0.199 0.000 1.071 164 R CA -0.716 55.319 56.100 -0.109 0.000 1.024 164 R CB 1.549 31.848 30.300 -0.001 0.000 1.184 164 R HN -0.141 nan 8.270 nan 0.000 0.492 165 W N 0.259 121.513 121.300 -0.077 0.000 2.367 165 W HA 0.308 4.970 4.660 0.002 0.000 0.369 165 W C 0.222 176.722 176.519 -0.032 0.000 1.276 165 W CA -0.500 56.810 57.345 -0.058 0.000 1.415 165 W CB 0.449 29.897 29.460 -0.020 0.000 1.306 165 W HN 0.143 nan 8.180 nan 0.000 0.669 166 E N 1.845 122.216 120.200 0.285 0.000 2.384 166 E HA 0.031 4.383 4.350 0.004 0.000 0.266 166 E C -1.531 175.170 176.600 0.168 0.000 1.012 166 E CA -1.031 55.494 56.400 0.208 0.000 0.901 166 E CB 0.658 30.496 29.700 0.231 0.000 0.967 166 E HN 0.110 nan 8.360 nan 0.000 0.435 167 P HA 0.064 nan 4.420 nan 0.000 0.257 167 P C 0.946 178.297 177.300 0.086 0.000 1.241 167 P CA 0.280 63.445 63.100 0.108 0.000 0.816 167 P CB 0.412 32.165 31.700 0.089 0.000 1.150 168 E N 0.959 121.210 120.200 0.085 0.000 2.204 168 E HA -0.139 4.214 4.350 0.004 0.000 0.195 168 E C 1.574 178.195 176.600 0.034 0.000 0.990 168 E CA 0.776 57.212 56.400 0.060 0.000 0.821 168 E CB -0.485 29.259 29.700 0.073 0.000 0.750 168 E HN 0.172 nan 8.360 nan 0.000 0.477 169 L N -0.306 120.927 121.223 0.018 0.000 2.549 169 L HA -0.047 4.295 4.340 0.004 0.000 0.230 169 L C 1.064 177.929 176.870 -0.008 0.000 1.162 169 L CA 1.211 56.028 54.840 -0.039 0.000 0.834 169 L CB -0.297 41.675 42.059 -0.144 0.000 0.947 169 L HN -0.022 nan 8.230 nan 0.000 0.452 170 N N 0.353 119.070 118.700 0.029 0.000 2.322 170 N HA -0.012 4.731 4.740 0.004 0.000 0.194 170 N C 1.136 176.666 175.510 0.033 0.000 1.126 170 N CA 0.287 53.363 53.050 0.043 0.000 0.845 170 N CB 0.136 38.660 38.487 0.062 0.000 0.976 170 N HN 0.635 nan 8.380 nan 0.000 0.475 171 E N 1.262 121.475 120.200 0.021 0.000 2.153 171 E HA -0.053 4.299 4.350 0.004 0.000 0.194 171 E C 0.625 177.233 176.600 0.014 0.000 0.988 171 E CA 0.686 57.096 56.400 0.018 0.000 0.811 171 E CB -0.045 29.662 29.700 0.013 0.000 0.746 171 E HN 0.306 nan 8.360 nan 0.000 0.466 172 A N 0.930 123.755 122.820 0.008 0.000 2.822 172 A HA -0.221 4.102 4.320 0.004 0.000 0.287 172 A C 0.323 177.904 177.584 -0.005 0.000 1.479 172 A CA 0.388 52.428 52.037 0.005 0.000 0.779 172 A CB -2.604 16.412 19.000 0.026 0.000 1.022 172 A HN 0.298 nan 8.150 nan 0.000 0.532 173 I N 0.562 121.127 120.570 -0.010 0.000 2.742 173 I HA 0.101 4.273 4.170 0.004 0.000 0.287 173 I C -1.589 174.513 176.117 -0.024 0.000 1.186 173 I CA -1.202 60.090 61.300 -0.013 0.000 1.417 173 I CB 0.121 38.114 38.000 -0.012 0.000 1.377 173 I HN 0.156 nan 8.210 nan 0.000 0.556 174 P HA -0.029 nan 4.420 nan 0.000 0.262 174 P C 0.028 177.303 177.300 -0.040 0.000 1.182 174 P CA 0.439 63.517 63.100 -0.036 0.000 0.761 174 P CB 0.265 31.949 31.700 -0.026 0.000 0.795 175 N N -0.817 117.849 118.700 -0.056 0.000 2.965 175 N HA -0.174 4.568 4.740 0.004 0.000 0.232 175 N C -0.162 175.319 175.510 -0.048 0.000 0.913 175 N CA 1.060 54.078 53.050 -0.054 0.000 0.981 175 N CB -1.523 36.940 38.487 -0.040 0.000 1.077 175 N HN 0.510 nan 8.380 nan 0.000 0.589 176 D N 1.478 121.849 120.400 -0.047 0.000 2.316 176 D HA 0.178 4.820 4.640 0.004 0.000 0.245 176 D C 0.977 177.247 176.300 -0.051 0.000 1.171 176 D CA 0.112 54.087 54.000 -0.041 0.000 0.856 176 D CB 0.601 41.381 40.800 -0.034 0.000 1.090 176 D HN 0.158 nan 8.370 nan 0.000 0.476 177 E N 2.393 122.565 120.200 -0.046 0.000 2.427 177 E HA -0.006 4.347 4.350 0.004 0.000 0.196 177 E C 0.342 176.914 176.600 -0.047 0.000 1.028 177 E CA 0.170 56.541 56.400 -0.048 0.000 0.864 177 E CB 0.407 30.084 29.700 -0.038 0.000 0.813 177 E HN 0.321 nan 8.360 nan 0.000 0.514 178 R N 1.773 122.246 120.500 -0.046 0.000 2.623 178 R HA -0.048 4.294 4.340 0.004 0.000 0.271 178 R C -0.098 176.161 176.300 -0.067 0.000 1.043 178 R CA 0.358 56.426 56.100 -0.054 0.000 1.083 178 R CB 0.203 30.474 30.300 -0.048 0.000 0.974 178 R HN 0.086 nan 8.270 nan 0.000 0.436 179 D N 0.026 120.372 120.400 -0.089 0.000 2.772 179 D HA -0.161 4.481 4.640 0.004 0.000 0.233 179 D C -0.115 176.136 176.300 -0.082 0.000 1.143 179 D CA 1.783 55.716 54.000 -0.113 0.000 0.700 179 D CB -1.144 39.581 40.800 -0.126 0.000 1.076 179 D HN 0.745 nan 8.370 nan 0.000 0.430 180 T N -4.112 110.402 114.554 -0.066 0.000 2.926 180 T HA 0.737 5.089 4.350 0.004 0.000 0.289 180 T C 0.043 174.718 174.700 -0.041 0.000 1.054 180 T CA -0.479 61.580 62.100 -0.068 0.000 1.015 180 T CB 3.481 72.309 68.868 -0.068 0.000 1.167 180 T HN 0.016 nan 8.240 nan 0.000 0.526 181 T N -0.015 114.507 114.554 -0.053 0.000 2.778 181 T HA 0.739 5.092 4.350 0.004 0.000 0.293 181 T C -0.815 173.917 174.700 0.053 0.000 1.144 181 T CA -0.268 61.840 62.100 0.014 0.000 1.010 181 T CB 1.470 70.376 68.868 0.063 0.000 1.325 181 T HN 1.211 nan 8.240 nan 0.000 0.515 182 T N 0.104 114.725 114.554 0.112 0.000 2.945 182 T HA 0.573 4.926 4.350 0.004 0.000 0.286 182 T C -2.108 172.729 174.700 0.228 0.000 1.025 182 T CA -1.788 60.425 62.100 0.189 0.000 1.039 182 T CB 1.277 70.227 68.868 0.137 0.000 1.068 182 T HN 0.272 nan 8.240 nan 0.000 0.497 183 P HA -0.113 nan 4.420 nan 0.000 0.216 183 P C 1.716 179.074 177.300 0.096 0.000 1.153 183 P CA 0.457 63.669 63.100 0.187 0.000 0.858 183 P CB -0.072 31.696 31.700 0.113 0.000 0.789 184 V N -0.253 119.708 119.914 0.078 0.000 2.307 184 V HA -0.232 3.890 4.120 0.004 0.000 0.245 184 V C 2.163 178.280 176.094 0.039 0.000 1.045 184 V CA 2.381 64.703 62.300 0.037 0.000 1.024 184 V CB -1.352 30.486 31.823 0.026 0.000 0.651 184 V HN 0.063 nan 8.190 nan 0.000 0.449 185 A N -0.264 122.589 122.820 0.056 0.000 1.877 185 A HA -0.262 4.061 4.320 0.004 0.000 0.216 185 A C 2.204 179.823 177.584 0.059 0.000 1.186 185 A CA 2.578 54.641 52.037 0.043 0.000 0.620 185 A CB -0.717 18.311 19.000 0.046 0.000 0.822 185 A HN 0.622 nan 8.150 nan 0.000 0.443 186 M N 0.470 120.133 119.600 0.105 0.000 2.086 186 M HA 0.003 4.486 4.480 0.004 0.000 0.261 186 M C 2.107 178.455 176.300 0.081 0.000 1.067 186 M CA 1.893 57.269 55.300 0.127 0.000 1.116 186 M CB -0.838 31.899 32.600 0.228 0.000 1.348 186 M HN 0.342 nan 8.290 nan 0.000 0.407 187 A N -0.675 122.177 122.820 0.053 0.000 1.902 187 A HA -0.159 4.164 4.320 0.004 0.000 0.217 187 A C 2.278 179.872 177.584 0.016 0.000 1.181 187 A CA 2.540 54.588 52.037 0.019 0.000 0.623 187 A CB -1.612 17.379 19.000 -0.015 0.000 0.818 187 A HN 0.722 nan 8.150 nan 0.000 0.443 188 T N -3.699 110.862 114.554 0.012 0.000 2.896 188 T HA -0.079 4.273 4.350 0.004 0.000 0.263 188 T C 1.835 176.536 174.700 0.003 0.000 1.050 188 T CA 1.778 63.878 62.100 -0.001 0.000 1.140 188 T CB -0.887 67.973 68.868 -0.013 0.000 0.877 188 T HN 0.296 nan 8.240 nan 0.000 0.457 189 T N 2.472 117.034 114.554 0.014 0.000 2.708 189 T HA 0.012 4.364 4.350 0.004 0.000 0.266 189 T C 1.788 176.521 174.700 0.055 0.000 1.037 189 T CA 1.249 63.365 62.100 0.027 0.000 1.146 189 T CB -0.582 68.313 68.868 0.045 0.000 0.865 189 T HN 0.169 nan 8.240 nan 0.000 0.435 190 L N 1.486 122.746 121.223 0.062 0.000 2.042 190 L HA -0.006 4.337 4.340 0.004 0.000 0.210 190 L C 2.519 179.421 176.870 0.054 0.000 1.076 190 L CA 1.735 56.616 54.840 0.069 0.000 0.749 190 L CB -0.584 41.515 42.059 0.067 0.000 0.893 190 L HN 0.092 nan 8.230 nan 0.000 0.432 191 R N -0.452 120.069 120.500 0.036 0.000 2.120 191 R HA -0.178 4.165 4.340 0.004 0.000 0.234 191 R C 2.191 178.503 176.300 0.021 0.000 1.123 191 R CA 1.505 57.619 56.100 0.024 0.000 0.975 191 R CB -0.089 30.217 30.300 0.009 0.000 0.866 191 R HN 0.356 nan 8.270 nan 0.000 0.446 192 K N 0.097 120.510 120.400 0.020 0.000 2.211 192 K HA -0.045 4.277 4.320 0.004 0.000 0.203 192 K C 1.945 178.568 176.600 0.038 0.000 1.050 192 K CA 0.916 57.213 56.287 0.017 0.000 0.945 192 K CB 0.086 32.587 32.500 0.002 0.000 0.732 192 K HN 0.210 nan 8.250 nan 0.000 0.451 193 L N 0.159 121.417 121.223 0.059 0.000 2.209 193 L HA -0.034 4.309 4.340 0.004 0.000 0.207 193 L C 1.823 178.727 176.870 0.056 0.000 1.094 193 L CA 0.631 55.519 54.840 0.079 0.000 0.790 193 L CB -0.009 42.116 42.059 0.110 0.000 0.932 193 L HN 0.117 nan 8.230 nan 0.000 0.447 194 L N -1.163 120.088 121.223 0.046 0.000 2.307 194 L HA 0.024 4.366 4.340 0.004 0.000 0.211 194 L C 1.844 178.719 176.870 0.010 0.000 1.099 194 L CA 1.210 56.069 54.840 0.032 0.000 0.816 194 L CB -0.208 41.877 42.059 0.043 0.000 0.952 194 L HN 0.348 nan 8.230 nan 0.000 0.455 195 T N -4.900 109.659 114.554 0.008 0.000 3.130 195 T HA 0.269 4.621 4.350 0.004 0.000 0.288 195 T C 0.780 175.478 174.700 -0.003 0.000 0.936 195 T CA 0.190 62.287 62.100 -0.005 0.000 0.897 195 T CB 0.267 69.128 68.868 -0.011 0.000 1.178 195 T HN 0.112 nan 8.240 nan 0.000 0.543 196 G N 0.620 109.423 108.800 0.005 0.000 2.510 196 G HA2 0.430 4.393 3.960 0.004 0.000 0.280 196 G HA3 0.430 4.393 3.960 0.004 0.000 0.280 196 G C 0.235 175.138 174.900 0.005 0.000 1.386 196 G CA -0.554 44.548 45.100 0.003 0.000 1.047 196 G HN 0.297 nan 8.290 nan 0.000 0.527 197 E N -0.875 119.327 120.200 0.004 0.000 2.502 197 E HA 0.026 4.379 4.350 0.004 0.000 0.194 197 E C 2.176 178.788 176.600 0.019 0.000 1.062 197 E CA -0.413 55.991 56.400 0.007 0.000 0.867 197 E CB 0.045 29.746 29.700 0.001 0.000 0.888 197 E HN 0.213 nan 8.360 nan 0.000 0.510 198 L N 0.445 121.685 121.223 0.029 0.000 1.976 198 L HA -0.055 4.288 4.340 0.004 0.000 0.209 198 L C 0.967 177.884 176.870 0.078 0.000 1.071 198 L CA 1.690 56.565 54.840 0.058 0.000 0.746 198 L CB -0.477 41.627 42.059 0.076 0.000 0.890 198 L HN 0.107 nan 8.230 nan 0.000 0.432 199 L N -1.173 120.088 121.223 0.063 0.000 2.322 199 L HA 0.285 4.627 4.340 0.004 0.000 0.269 199 L C 0.543 177.428 176.870 0.025 0.000 1.012 199 L CA -0.772 54.099 54.840 0.052 0.000 0.815 199 L CB 1.471 43.559 42.059 0.047 0.000 1.295 199 L HN 0.146 nan 8.230 nan 0.000 0.438 200 T N -2.277 112.287 114.554 0.016 0.000 2.855 200 T HA 0.092 4.445 4.350 0.004 0.000 0.314 200 T C -1.976 172.717 174.700 -0.011 0.000 1.077 200 T CA -1.125 60.976 62.100 0.002 0.000 1.095 200 T CB 0.639 69.506 68.868 -0.002 0.000 0.987 200 T HN 0.370 nan 8.240 nan 0.000 0.546 201 P HA -0.104 nan 4.420 nan 0.000 0.216 201 P C 1.799 179.074 177.300 -0.042 0.000 1.153 201 P CA 1.680 64.764 63.100 -0.027 0.000 0.858 201 P CB -0.366 31.318 31.700 -0.026 0.000 0.789 202 A N -0.546 122.247 122.820 -0.044 0.000 1.873 202 A HA -0.257 4.065 4.320 0.004 0.000 0.218 202 A C 2.406 179.935 177.584 -0.091 0.000 1.193 202 A CA 2.633 54.632 52.037 -0.064 0.000 0.629 202 A CB -1.685 17.283 19.000 -0.053 0.000 0.826 202 A HN 0.153 nan 8.150 nan 0.000 0.447 203 S N -0.797 114.861 115.700 -0.070 0.000 2.368 203 S HA -0.154 4.319 4.470 0.004 0.000 0.225 203 S C 2.049 176.599 174.600 -0.084 0.000 1.030 203 S CA 1.358 59.510 58.200 -0.081 0.000 0.999 203 S CB -0.323 62.859 63.200 -0.029 0.000 0.844 203 S HN 0.598 nan 8.310 nan 0.000 0.459 204 R N 0.871 121.341 120.500 -0.049 0.000 2.094 204 R HA -0.177 4.165 4.340 0.004 0.000 0.239 204 R C 2.613 178.874 176.300 -0.065 0.000 1.137 204 R CA 1.762 57.841 56.100 -0.035 0.000 0.943 204 R CB -0.413 29.874 30.300 -0.022 0.000 0.850 204 R HN 0.301 nan 8.270 nan 0.000 0.433 205 Q N 0.738 120.486 119.800 -0.086 0.000 2.124 205 Q HA -0.240 4.103 4.340 0.004 0.000 0.202 205 Q C 2.053 177.948 176.000 -0.176 0.000 0.977 205 Q CA 1.869 57.612 55.803 -0.099 0.000 0.850 205 Q CB -0.088 28.596 28.738 -0.091 0.000 0.901 205 Q HN 0.197 nan 8.270 nan 0.000 0.429 206 Q N -0.333 119.296 119.800 -0.284 0.000 2.020 206 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 206 Q C 1.861 177.484 176.000 -0.628 0.000 0.982 206 Q CA 1.758 57.208 55.803 -0.588 0.000 0.838 206 Q CB -0.655 27.640 28.738 -0.738 0.000 0.899 206 Q HN 0.478 nan 8.270 nan 0.000 0.423 207 L N -0.245 120.800 121.223 -0.298 0.000 1.990 207 L HA -0.171 4.172 4.340 0.004 0.000 0.213 207 L C 2.332 179.249 176.870 0.078 0.000 1.072 207 L CA 2.452 57.308 54.840 0.026 0.000 0.755 207 L CB -0.827 41.286 42.059 0.090 0.000 0.889 207 L HN 0.495 nan 8.230 nan 0.000 0.432 208 M N -0.319 119.301 119.600 0.033 0.000 2.082 208 M HA -0.263 4.220 4.480 0.004 0.000 0.258 208 M C 1.767 178.128 176.300 0.103 0.000 1.069 208 M CA 2.135 57.495 55.300 0.100 0.000 1.102 208 M CB -0.659 31.997 32.600 0.095 0.000 1.336 208 M HN 0.328 nan 8.290 nan 0.000 0.404 209 D N -1.075 119.320 120.400 -0.008 0.000 2.117 209 D HA -0.183 4.459 4.640 0.004 0.000 0.197 209 D C 1.811 178.155 176.300 0.073 0.000 0.987 209 D CA 1.237 55.229 54.000 -0.014 0.000 0.829 209 D CB -0.480 40.239 40.800 -0.135 0.000 0.961 209 D HN 0.497 nan 8.370 nan 0.000 0.460 210 W N 0.922 122.232 121.300 0.016 0.000 2.335 210 W HA -0.033 4.631 4.660 0.006 0.000 0.311 210 W C 2.408 178.923 176.519 -0.007 0.000 1.213 210 W CA 0.559 57.903 57.345 -0.002 0.000 1.274 210 W CB -1.061 28.392 29.460 -0.011 0.000 1.148 210 W HN 0.077 nan 8.180 nan 0.000 0.498 211 M N -0.417 119.325 119.600 0.235 0.000 2.159 211 M HA -0.194 4.289 4.480 0.004 0.000 0.263 211 M C 1.971 178.301 176.300 0.049 0.000 1.063 211 M CA 1.669 57.043 55.300 0.124 0.000 1.110 211 M CB -0.800 31.872 32.600 0.121 0.000 1.374 211 M HN 0.005 nan 8.290 nan 0.000 0.411 212 E N 0.622 120.840 120.200 0.031 0.000 2.085 212 E HA -0.170 4.183 4.350 0.004 0.000 0.194 212 E C 1.589 178.164 176.600 -0.043 0.000 0.994 212 E CA 1.248 57.595 56.400 -0.089 0.000 0.801 212 E CB 0.036 29.685 29.700 -0.085 0.000 0.743 212 E HN 0.490 nan 8.360 nan 0.000 0.453 213 A N 1.172 124.014 122.820 0.035 0.000 2.261 213 A HA -0.050 4.272 4.320 0.004 0.000 0.208 213 A C 0.308 177.913 177.584 0.035 0.000 1.223 213 A CA 0.064 52.128 52.037 0.045 0.000 0.833 213 A CB -0.246 18.812 19.000 0.098 0.000 0.830 213 A HN 0.184 nan 8.150 nan 0.000 0.483 214 D N 0.490 120.902 120.400 0.020 0.000 2.520 214 D HA -0.000 4.642 4.640 0.004 0.000 0.243 214 D C 0.924 177.226 176.300 0.003 0.000 1.160 214 D CA 0.560 54.566 54.000 0.010 0.000 0.877 214 D CB 0.673 41.473 40.800 -0.000 0.000 1.150 214 D HN 0.102 nan 8.370 nan 0.000 0.494 215 K N 2.744 123.152 120.400 0.013 0.000 2.354 215 K HA 0.070 4.392 4.320 0.004 0.000 0.194 215 K C 0.891 177.501 176.600 0.016 0.000 1.038 215 K CA 0.265 56.561 56.287 0.015 0.000 1.052 215 K CB 0.645 33.160 32.500 0.025 0.000 0.861 215 K HN 0.433 nan 8.250 nan 0.000 0.535 216 V N -2.691 117.232 119.914 0.016 0.000 2.988 216 V HA 0.517 4.639 4.120 0.004 0.000 0.356 216 V C 0.731 176.820 176.094 -0.009 0.000 1.380 216 V CA -0.083 62.224 62.300 0.012 0.000 1.184 216 V CB 0.401 32.244 31.823 0.034 0.000 1.204 216 V HN -0.004 nan 8.190 nan 0.000 0.530 217 A N 0.108 122.921 122.820 -0.013 0.000 2.564 217 A HA 0.656 4.978 4.320 0.004 0.000 0.279 217 A C 1.892 179.461 177.584 -0.025 0.000 1.232 217 A CA 0.541 52.566 52.037 -0.020 0.000 0.950 217 A CB -0.153 18.835 19.000 -0.020 0.000 1.138 217 A HN 0.731 nan 8.150 nan 0.000 0.526 218 G N 2.031 110.817 108.800 -0.023 0.000 2.649 218 G HA2 -0.273 3.689 3.960 0.004 0.000 0.220 218 G HA3 -0.273 3.689 3.960 0.004 0.000 0.220 218 G C -0.319 174.562 174.900 -0.031 0.000 1.189 218 G CA 1.795 46.879 45.100 -0.026 0.000 0.777 218 G HN 0.501 nan 8.290 nan 0.000 0.602 219 P HA 0.127 nan 4.420 nan 0.000 0.233 219 P C 1.281 178.560 177.300 -0.035 0.000 1.167 219 P CA 0.496 63.577 63.100 -0.031 0.000 0.770 219 P CB 0.088 31.772 31.700 -0.027 0.000 0.837 220 L N -1.885 119.318 121.223 -0.035 0.000 2.583 220 L HA 0.145 4.488 4.340 0.004 0.000 0.165 220 L C 2.198 179.042 176.870 -0.043 0.000 1.560 220 L CA -0.337 54.482 54.840 -0.036 0.000 3.120 220 L CB -1.171 40.870 42.059 -0.030 0.000 2.974 220 L HN -0.244 nan 8.230 nan 0.000 0.955 221 L N -0.302 120.898 121.223 -0.037 0.000 2.046 221 L HA -0.144 4.198 4.340 0.004 0.000 0.208 221 L C 2.791 179.622 176.870 -0.065 0.000 1.077 221 L CA 1.224 56.039 54.840 -0.041 0.000 0.747 221 L CB -0.488 41.563 42.059 -0.012 0.000 0.896 221 L HN 0.366 nan 8.230 nan 0.000 0.432 222 R N 0.107 120.573 120.500 -0.056 0.000 2.139 222 R HA -0.177 4.166 4.340 0.004 0.000 0.243 222 R C 2.544 178.799 176.300 -0.076 0.000 1.145 222 R CA 1.703 57.764 56.100 -0.066 0.000 0.976 222 R CB -0.412 29.856 30.300 -0.053 0.000 0.866 222 R HN 0.499 nan 8.270 nan 0.000 0.449 223 S N -0.250 115.408 115.700 -0.069 0.000 2.469 223 S HA -0.083 4.390 4.470 0.004 0.000 0.238 223 S C 1.680 176.224 174.600 -0.093 0.000 0.998 223 S CA 1.048 59.206 58.200 -0.071 0.000 0.957 223 S CB 0.039 63.204 63.200 -0.058 0.000 0.764 223 S HN 0.282 nan 8.310 nan 0.000 0.514 224 V N -2.421 117.421 119.914 -0.120 0.000 3.253 224 V HA 0.554 4.677 4.120 0.004 0.000 0.320 224 V C -0.022 175.923 176.094 -0.248 0.000 1.442 224 V CA -0.740 61.464 62.300 -0.159 0.000 1.097 224 V CB -0.218 31.518 31.823 -0.145 0.000 1.008 224 V HN 0.307 nan 8.190 nan 0.000 0.463 225 L N 3.669 124.749 121.223 -0.238 0.000 2.281 225 L HA 0.669 5.012 4.340 0.004 0.000 0.285 225 L C -2.173 174.493 176.870 -0.339 0.000 1.074 225 L CA -1.480 53.158 54.840 -0.338 0.000 0.817 225 L CB 0.620 42.568 42.059 -0.186 0.000 1.168 225 L HN 0.137 nan 8.230 nan 0.000 0.434 226 P HA 0.228 nan 4.420 nan 0.000 0.271 226 P C -0.985 176.272 177.300 -0.071 0.000 1.218 226 P CA -0.443 62.459 63.100 -0.330 0.000 0.780 226 P CB 0.555 31.985 31.700 -0.451 0.000 0.901 227 A N 2.073 124.890 122.820 -0.005 0.000 2.567 227 A HA 0.389 4.711 4.320 0.004 0.000 0.240 227 A C 1.533 179.200 177.584 0.139 0.000 1.053 227 A CA 0.914 52.981 52.037 0.051 0.000 0.755 227 A CB -1.378 17.636 19.000 0.022 0.000 0.978 227 A HN 0.918 nan 8.150 nan 0.000 0.507 228 G N 1.010 109.889 108.800 0.131 0.000 2.234 228 G HA2 -0.232 3.730 3.960 0.004 0.000 0.235 228 G HA3 -0.232 3.730 3.960 0.004 0.000 0.235 228 G C -0.007 174.983 174.900 0.150 0.000 0.997 228 G CA 0.146 45.319 45.100 0.123 0.000 0.623 228 G HN 0.778 nan 8.290 nan 0.000 0.514 229 W N 0.769 122.037 121.300 -0.054 0.000 2.202 229 W HA 0.673 5.336 4.660 0.004 0.000 0.332 229 W C 0.522 177.050 176.519 0.014 0.000 1.263 229 W CA -0.756 56.556 57.345 -0.055 0.000 1.223 229 W CB 0.258 29.640 29.460 -0.130 0.000 1.128 229 W HN 0.140 nan 8.180 nan 0.000 0.573 230 F N 5.093 125.086 119.950 0.072 0.000 2.394 230 F HA 0.594 5.124 4.527 0.004 0.000 0.340 230 F C -0.643 175.216 175.800 0.098 0.000 1.105 230 F CA -1.041 56.992 58.000 0.054 0.000 1.124 230 F CB 0.327 39.327 39.000 -0.001 0.000 1.145 230 F HN 0.167 nan 8.300 nan 0.000 0.505 231 I N 4.959 125.157 120.570 -0.620 0.000 2.607 231 I HA 0.658 4.831 4.170 0.004 0.000 0.290 231 I C -1.638 174.110 176.117 -0.614 0.000 1.129 231 I CA -0.569 60.486 61.300 -0.409 0.000 1.042 231 I CB 1.702 39.632 38.000 -0.117 0.000 1.242 231 I HN 0.789 nan 8.210 nan 0.000 0.421 232 A N 5.659 128.329 122.820 -0.250 0.000 2.357 232 A HA 0.760 5.083 4.320 0.004 0.000 0.295 232 A C -1.550 176.048 177.584 0.023 0.000 1.121 232 A CA -0.422 51.563 52.037 -0.086 0.000 0.742 232 A CB 0.728 19.810 19.000 0.138 0.000 1.181 232 A HN 0.694 nan 8.150 nan 0.000 0.454 233 D N 0.940 121.342 120.400 0.004 0.000 2.652 233 D HA 0.791 5.434 4.640 0.004 0.000 0.285 233 D C -0.925 175.383 176.300 0.013 0.000 1.173 233 D CA -0.685 53.323 54.000 0.014 0.000 0.981 233 D CB 1.199 41.998 40.800 -0.002 0.000 1.440 233 D HN 0.268 nan 8.370 nan 0.000 0.485 234 K N -0.341 120.062 120.400 0.005 0.000 2.571 234 K HA 0.523 4.846 4.320 0.004 0.000 0.252 234 K C -1.434 175.164 176.600 -0.004 0.000 0.956 234 K CA -0.325 55.962 56.287 0.001 0.000 0.822 234 K CB 1.535 34.035 32.500 0.001 0.000 1.286 234 K HN 0.648 nan 8.250 nan 0.000 0.439 235 S N 1.395 117.094 115.700 -0.002 0.000 2.718 235 S HA 0.949 5.422 4.470 0.004 0.000 0.300 235 S C 0.035 174.652 174.600 0.028 0.000 1.117 235 S CA -0.366 57.835 58.200 0.001 0.000 1.002 235 S CB 1.749 64.943 63.200 -0.010 0.000 1.092 235 S HN 0.772 nan 8.310 nan 0.000 0.542 236 G N -0.752 108.080 108.800 0.054 0.000 2.690 236 G HA2 0.778 4.740 3.960 0.004 0.000 0.293 236 G HA3 0.778 4.740 3.960 0.004 0.000 0.293 236 G C -1.296 173.647 174.900 0.071 0.000 1.399 236 G CA -0.522 44.626 45.100 0.081 0.000 0.890 236 G HN 1.227 nan 8.290 nan 0.000 0.485 237 A N -0.752 122.100 122.820 0.054 0.000 2.515 237 A HA 1.042 5.364 4.320 0.004 0.000 0.296 237 A C 0.139 177.757 177.584 0.056 0.000 1.094 237 A CA 0.014 52.079 52.037 0.047 0.000 0.718 237 A CB 1.940 20.944 19.000 0.006 0.000 1.307 237 A HN 2.113 nan 8.150 nan 0.000 0.408 238 G N -0.583 108.252 108.800 0.057 0.000 2.706 238 G HA2 0.570 4.533 3.960 0.004 0.000 0.307 238 G HA3 0.570 4.533 3.960 0.004 0.000 0.307 238 G C -1.052 173.874 174.900 0.044 0.000 1.307 238 G CA -0.641 44.491 45.100 0.054 0.000 0.790 238 G HN 0.742 nan 8.290 nan 0.000 0.503 239 E N 0.052 120.276 120.200 0.040 0.000 2.369 239 E HA 0.348 4.700 4.350 0.004 0.000 0.255 239 E C -0.160 176.463 176.600 0.038 0.000 1.172 239 E CA -0.402 56.018 56.400 0.033 0.000 0.932 239 E CB 0.567 30.283 29.700 0.028 0.000 1.040 239 E HN 0.496 nan 8.360 nan 0.000 0.454 240 R N -0.151 120.368 120.500 0.032 0.000 3.516 240 R HA -0.238 4.105 4.340 0.004 0.000 0.271 240 R C 0.694 177.022 176.300 0.047 0.000 1.098 240 R CA 0.338 56.459 56.100 0.034 0.000 0.732 240 R CB -2.441 27.877 30.300 0.030 0.000 1.152 240 R HN 1.066 nan 8.270 nan 0.000 0.455 241 G N -0.837 107.990 108.800 0.046 0.000 2.155 241 G HA2 -0.366 3.597 3.960 0.004 0.000 0.257 241 G HA3 -0.366 3.597 3.960 0.004 0.000 0.257 241 G C 0.139 175.083 174.900 0.074 0.000 0.983 241 G CA 0.357 45.488 45.100 0.053 0.000 0.676 241 G HN 0.425 nan 8.290 nan 0.000 0.528 242 S N -0.290 115.459 115.700 0.082 0.000 2.533 242 S HA 0.611 5.084 4.470 0.004 0.000 0.282 242 S C 0.429 175.096 174.600 0.111 0.000 1.304 242 S CA 0.295 58.563 58.200 0.114 0.000 1.063 242 S CB 1.491 64.756 63.200 0.107 0.000 0.881 242 S HN 0.727 nan 8.310 nan 0.000 0.493 243 R N 0.876 121.462 120.500 0.142 0.000 2.561 243 R HA 0.632 4.974 4.340 0.004 0.000 0.266 243 R C -0.601 175.785 176.300 0.143 0.000 1.091 243 R CA -0.039 56.129 56.100 0.113 0.000 0.927 243 R CB 1.516 31.856 30.300 0.066 0.000 1.240 243 R HN 0.833 nan 8.270 nan 0.000 0.449 244 G N 2.086 110.949 108.800 0.105 0.000 2.623 244 G HA2 0.637 4.599 3.960 0.004 0.000 0.290 244 G HA3 0.637 4.599 3.960 0.004 0.000 0.290 244 G C -1.877 172.966 174.900 -0.095 0.000 1.437 244 G CA -0.483 44.617 45.100 0.001 0.000 0.798 244 G HN 0.627 nan 8.290 nan 0.000 0.488 245 I N 0.082 120.504 120.570 -0.247 0.000 2.775 245 I HA 0.636 4.808 4.170 0.004 0.000 0.295 245 I C -1.033 174.953 176.117 -0.218 0.000 1.287 245 I CA -1.015 60.191 61.300 -0.156 0.000 1.029 245 I CB 2.321 40.272 38.000 -0.082 0.000 1.282 245 I HN 0.718 nan 8.210 nan 0.000 0.426 246 V N 3.950 123.792 119.914 -0.120 0.000 2.555 246 V HA 1.056 5.179 4.120 0.004 0.000 0.302 246 V C -0.536 175.553 176.094 -0.009 0.000 1.038 246 V CA -0.143 62.111 62.300 -0.077 0.000 0.887 246 V CB 1.181 32.982 31.823 -0.036 0.000 0.991 246 V HN 1.056 nan 8.190 nan 0.000 0.434 247 A N 3.245 126.079 122.820 0.023 0.000 2.547 247 A HA 0.965 5.287 4.320 0.004 0.000 0.297 247 A C -0.364 177.292 177.584 0.120 0.000 1.056 247 A CA -0.252 51.827 52.037 0.071 0.000 0.688 247 A CB 1.677 20.721 19.000 0.073 0.000 1.282 247 A HN 2.346 nan 8.150 nan 0.000 0.400 248 A N 1.958 124.880 122.820 0.170 0.000 2.260 248 A HA 0.762 5.085 4.320 0.004 0.000 0.314 248 A C -0.248 177.547 177.584 0.352 0.000 1.257 248 A CA -0.258 51.924 52.037 0.242 0.000 0.871 248 A CB -0.125 19.030 19.000 0.257 0.000 1.166 248 A HN 2.059 nan 8.150 nan 0.000 0.522 249 L N 0.445 121.889 121.223 0.368 0.000 2.491 249 L HA 1.090 5.433 4.340 0.004 0.000 0.254 249 L C -0.204 176.913 176.870 0.412 0.000 1.048 249 L CA -0.629 54.470 54.840 0.430 0.000 0.855 249 L CB 2.042 44.312 42.059 0.352 0.000 1.466 249 L HN 1.186 nan 8.230 nan 0.000 0.409 250 G N -0.109 108.843 108.800 0.252 0.000 2.355 250 G HA2 0.499 4.462 3.960 0.004 0.000 0.296 250 G HA3 0.499 4.462 3.960 0.004 0.000 0.296 250 G C -3.469 170.967 174.900 -0.773 0.000 1.507 250 G CA -0.602 44.386 45.100 -0.187 0.000 0.823 250 G HN 0.550 nan 8.290 nan 0.000 0.569 251 P HA 0.353 nan 4.420 nan 0.000 0.279 251 P C -0.712 176.171 177.300 -0.694 0.000 1.276 251 P CA 0.147 62.196 63.100 -1.752 0.000 0.801 251 P CB 0.735 31.345 31.700 -1.816 0.000 1.127 252 D N -0.982 119.120 120.400 -0.497 0.000 2.800 252 D HA -0.163 4.479 4.640 0.004 0.000 0.232 252 D C 1.029 177.242 176.300 -0.144 0.000 1.137 252 D CA 1.770 55.628 54.000 -0.236 0.000 0.718 252 D CB -2.088 38.587 40.800 -0.209 0.000 1.084 252 D HN 0.861 nan 8.370 nan 0.000 0.432 253 G N 0.151 108.900 108.800 -0.086 0.000 2.168 253 G HA2 -0.359 3.604 3.960 0.004 0.000 0.257 253 G HA3 -0.359 3.604 3.960 0.004 0.000 0.257 253 G C 0.167 175.052 174.900 -0.026 0.000 0.997 253 G CA 1.042 46.162 45.100 0.034 0.000 0.708 253 G HN 0.805 nan 8.290 nan 0.000 0.520 254 K N -0.306 120.015 120.400 -0.131 0.000 2.482 254 K HA 0.654 4.977 4.320 0.004 0.000 0.251 254 K C -3.279 173.155 176.600 -0.278 0.000 0.936 254 K CA -2.349 53.761 56.287 -0.295 0.000 0.791 254 K CB 3.507 35.882 32.500 -0.208 0.000 1.213 254 K HN 0.014 nan 8.250 nan 0.000 0.428 255 P HA 0.048 nan 4.420 nan 0.000 0.276 255 P C -0.103 177.172 177.300 -0.042 0.000 1.230 255 P CA -0.297 62.726 63.100 -0.129 0.000 0.776 255 P CB 1.279 32.877 31.700 -0.170 0.000 0.888 256 S N 1.798 117.565 115.700 0.112 0.000 2.687 256 S HA 0.310 4.783 4.470 0.004 0.000 0.247 256 S C 0.592 175.268 174.600 0.126 0.000 1.050 256 S CA -0.385 57.880 58.200 0.110 0.000 1.063 256 S CB 0.399 63.699 63.200 0.166 0.000 1.039 256 S HN 0.368 nan 8.310 nan 0.000 0.580 257 R N -0.013 120.612 120.500 0.209 0.000 2.740 257 R HA 0.644 4.987 4.340 0.004 0.000 0.273 257 R C -1.773 174.622 176.300 0.159 0.000 0.998 257 R CA -0.593 55.596 56.100 0.149 0.000 0.900 257 R CB 1.784 32.169 30.300 0.141 0.000 1.223 257 R HN 0.195 nan 8.270 nan 0.000 0.466 258 I N 2.035 122.652 120.570 0.079 0.000 2.404 258 I HA 0.414 4.586 4.170 0.004 0.000 0.293 258 I C -0.728 175.404 176.117 0.025 0.000 0.992 258 I CA -0.962 60.378 61.300 0.068 0.000 1.149 258 I CB 2.093 40.114 38.000 0.035 0.000 1.315 258 I HN 0.175 nan 8.210 nan 0.000 0.446 259 V N 7.061 127.000 119.914 0.041 0.000 2.540 259 V HA 0.476 4.599 4.120 0.004 0.000 0.302 259 V C -0.407 175.655 176.094 -0.054 0.000 1.035 259 V CA -0.625 61.669 62.300 -0.009 0.000 0.873 259 V CB 2.395 34.287 31.823 0.115 0.000 0.992 259 V HN 0.374 nan 8.190 nan 0.000 0.428 260 V N 6.339 126.171 119.914 -0.136 0.000 2.531 260 V HA 0.593 4.716 4.120 0.004 0.000 0.301 260 V C -0.544 175.433 176.094 -0.194 0.000 1.034 260 V CA -0.400 61.783 62.300 -0.194 0.000 0.865 260 V CB 1.861 33.585 31.823 -0.164 0.000 0.995 260 V HN 0.701 nan 8.190 nan 0.000 0.424 261 I N 5.035 125.425 120.570 -0.300 0.000 2.533 261 I HA 0.590 4.762 4.170 0.004 0.000 0.290 261 I C -1.392 174.451 176.117 -0.457 0.000 1.056 261 I CA -0.551 60.625 61.300 -0.207 0.000 1.057 261 I CB 2.079 40.059 38.000 -0.033 0.000 1.240 261 I HN 0.455 nan 8.210 nan 0.000 0.423 262 Y N 2.817 122.960 120.300 -0.262 0.000 2.553 262 Y HA 0.695 5.248 4.550 0.005 0.000 0.347 262 Y C 0.090 175.781 175.900 -0.348 0.000 1.019 262 Y CA -0.860 57.033 58.100 -0.346 0.000 1.032 262 Y CB 2.562 40.654 38.460 -0.614 0.000 1.284 262 Y HN 0.418 nan 8.280 nan 0.000 0.466 263 T N 0.709 115.351 114.554 0.146 0.000 2.923 263 T HA 0.630 4.983 4.350 0.004 0.000 0.311 263 T C -1.580 173.315 174.700 0.326 0.000 1.183 263 T CA -0.389 61.864 62.100 0.256 0.000 1.020 263 T CB 1.558 70.517 68.868 0.152 0.000 1.165 263 T HN 0.692 nan 8.240 nan 0.000 0.482 264 T N 1.145 115.906 114.554 0.345 0.000 2.956 264 T HA 0.608 4.961 4.350 0.004 0.000 0.312 264 T C 0.695 175.477 174.700 0.137 0.000 1.151 264 T CA 0.978 63.207 62.100 0.215 0.000 1.024 264 T CB 0.820 69.810 68.868 0.203 0.000 1.140 264 T HN 1.610 nan 8.240 nan 0.000 0.473 265 G N 2.299 111.152 108.800 0.089 0.000 2.253 265 G HA2 -0.165 3.798 3.960 0.004 0.000 0.209 265 G HA3 -0.165 3.798 3.960 0.004 0.000 0.209 265 G C 0.412 175.344 174.900 0.054 0.000 0.997 265 G CA 0.363 45.498 45.100 0.059 0.000 0.640 265 G HN 1.211 nan 8.290 nan 0.000 0.496 266 S N 0.268 116.007 115.700 0.065 0.000 2.572 266 S HA 0.450 4.923 4.470 0.004 0.000 0.279 266 S C 1.180 175.803 174.600 0.039 0.000 1.341 266 S CA 0.715 58.946 58.200 0.052 0.000 1.043 266 S CB 0.904 64.137 63.200 0.055 0.000 0.887 266 S HN 0.417 nan 8.310 nan 0.000 0.516 267 Q N 2.267 122.085 119.800 0.030 0.000 2.220 267 Q HA 0.302 4.644 4.340 0.004 0.000 0.205 267 Q C 0.590 176.601 176.000 0.019 0.000 0.865 267 Q CA -0.321 55.496 55.803 0.023 0.000 0.960 267 Q CB 0.432 29.182 28.738 0.019 0.000 1.097 267 Q HN 0.748 nan 8.270 nan 0.000 0.493 268 A N 1.654 124.487 122.820 0.021 0.000 2.386 268 A HA 0.242 4.565 4.320 0.004 0.000 0.246 268 A C 0.767 178.359 177.584 0.013 0.000 1.089 268 A CA -0.163 51.883 52.037 0.015 0.000 0.790 268 A CB 0.141 19.150 19.000 0.015 0.000 1.042 268 A HN 0.322 nan 8.150 nan 0.000 0.497 269 T N -0.751 113.808 114.554 0.008 0.000 2.860 269 T HA 0.242 4.595 4.350 0.004 0.000 0.299 269 T C 1.082 175.785 174.700 0.005 0.000 1.045 269 T CA 0.391 62.494 62.100 0.005 0.000 1.071 269 T CB 0.306 69.175 68.868 0.001 0.000 0.985 269 T HN 0.586 nan 8.240 nan 0.000 0.537 270 M N 1.010 120.612 119.600 0.002 0.000 2.106 270 M HA -0.109 4.374 4.480 0.004 0.000 0.259 270 M C 1.489 177.786 176.300 -0.005 0.000 1.068 270 M CA 1.729 57.029 55.300 -0.001 0.000 1.100 270 M CB -1.224 31.372 32.600 -0.006 0.000 1.351 270 M HN 0.733 nan 8.290 nan 0.000 0.404 271 D N -0.405 119.992 120.400 -0.007 0.000 2.149 271 D HA -0.187 4.455 4.640 0.004 0.000 0.198 271 D C 1.978 178.272 176.300 -0.010 0.000 0.990 271 D CA 1.521 55.515 54.000 -0.010 0.000 0.839 271 D CB -0.245 40.549 40.800 -0.010 0.000 0.948 271 D HN 0.512 nan 8.370 nan 0.000 0.460 272 E N 0.269 120.465 120.200 -0.006 0.000 2.072 272 E HA -0.045 4.308 4.350 0.004 0.000 0.190 272 E C 2.222 178.818 176.600 -0.006 0.000 0.982 272 E CA 0.474 56.870 56.400 -0.007 0.000 0.803 272 E CB -0.303 29.395 29.700 -0.002 0.000 0.755 272 E HN 0.203 nan 8.360 nan 0.000 0.453 273 L N 0.684 121.907 121.223 0.000 0.000 2.012 273 L HA -0.241 4.101 4.340 0.004 0.000 0.210 273 L C 2.158 179.025 176.870 -0.006 0.000 1.073 273 L CA 1.432 56.274 54.840 0.004 0.000 0.748 273 L CB -0.625 41.443 42.059 0.015 0.000 0.891 273 L HN 0.191 nan 8.230 nan 0.000 0.431 274 N N -0.164 118.530 118.700 -0.010 0.000 2.069 274 N HA -0.227 4.516 4.740 0.004 0.000 0.191 274 N C 1.890 177.385 175.510 -0.025 0.000 1.031 274 N CA 1.310 54.349 53.050 -0.018 0.000 0.852 274 N CB -0.353 38.122 38.487 -0.020 0.000 1.018 274 N HN 0.262 nan 8.380 nan 0.000 0.423 275 R N 0.663 121.148 120.500 -0.024 0.000 2.081 275 R HA -0.058 4.285 4.340 0.004 0.000 0.235 275 R C 1.814 178.092 176.300 -0.037 0.000 1.131 275 R CA 1.088 57.170 56.100 -0.030 0.000 0.960 275 R CB 0.089 30.374 30.300 -0.026 0.000 0.856 275 R HN 0.227 nan 8.270 nan 0.000 0.436 276 Q N 0.429 120.209 119.800 -0.033 0.000 2.084 276 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 276 Q C 2.204 178.171 176.000 -0.056 0.000 0.978 276 Q CA 1.446 57.223 55.803 -0.044 0.000 0.844 276 Q CB -0.192 28.526 28.738 -0.034 0.000 0.898 276 Q HN 0.462 nan 8.270 nan 0.000 0.426 277 I N 0.506 121.049 120.570 -0.045 0.000 2.315 277 I HA -0.245 3.927 4.170 0.004 0.000 0.248 277 I C 2.311 178.398 176.117 -0.051 0.000 1.117 277 I CA 0.961 62.232 61.300 -0.048 0.000 1.404 277 I CB -0.355 37.625 38.000 -0.034 0.000 1.071 277 I HN 0.065 nan 8.210 nan 0.000 0.419 278 A N 0.427 123.218 122.820 -0.049 0.000 1.898 278 A HA -0.206 4.117 4.320 0.004 0.000 0.216 278 A C 2.205 179.751 177.584 -0.063 0.000 1.181 278 A CA 1.494 53.498 52.037 -0.054 0.000 0.620 278 A CB -0.536 18.433 19.000 -0.052 0.000 0.819 278 A HN 0.416 nan 8.150 nan 0.000 0.442 279 E N -0.263 119.899 120.200 -0.063 0.000 2.085 279 E HA -0.192 4.160 4.350 0.004 0.000 0.194 279 E C 1.885 178.437 176.600 -0.079 0.000 0.994 279 E CA 1.357 57.717 56.400 -0.067 0.000 0.801 279 E CB -0.356 29.306 29.700 -0.063 0.000 0.743 279 E HN 0.725 nan 8.360 nan 0.000 0.453 280 I N 0.885 121.395 120.570 -0.099 0.000 2.179 280 I HA -0.198 3.975 4.170 0.004 0.000 0.242 280 I C 2.638 178.705 176.117 -0.083 0.000 1.088 280 I CA 1.235 62.448 61.300 -0.145 0.000 1.357 280 I CB -0.688 37.189 38.000 -0.205 0.000 1.051 280 I HN 0.150 nan 8.210 nan 0.000 0.409 281 G N 0.672 109.445 108.800 -0.046 0.000 2.476 281 G HA2 -0.311 3.652 3.960 0.004 0.000 0.218 281 G HA3 -0.311 3.652 3.960 0.004 0.000 0.218 281 G C 1.842 176.715 174.900 -0.044 0.000 1.164 281 G CA 0.980 46.071 45.100 -0.016 0.000 0.768 281 G HN 0.512 nan 8.290 nan 0.000 0.560 282 A N 0.215 122.991 122.820 -0.073 0.000 1.972 282 A HA 0.032 4.354 4.320 0.004 0.000 0.219 282 A C 2.623 180.169 177.584 -0.062 0.000 1.169 282 A CA 2.287 54.266 52.037 -0.097 0.000 0.635 282 A CB -0.605 18.338 19.000 -0.094 0.000 0.810 282 A HN 0.464 nan 8.150 nan 0.000 0.446 283 S N -0.245 115.448 115.700 -0.011 0.000 2.357 283 S HA -0.114 4.358 4.470 0.004 0.000 0.221 283 S C 2.010 176.709 174.600 0.164 0.000 1.031 283 S CA 1.336 59.589 58.200 0.088 0.000 0.982 283 S CB -0.542 62.695 63.200 0.062 0.000 0.853 283 S HN 0.803 nan 8.310 nan 0.000 0.458 284 L N 0.933 122.241 121.223 0.141 0.000 2.131 284 L HA 0.043 4.386 4.340 0.004 0.000 0.210 284 L C 1.894 178.985 176.870 0.369 0.000 1.092 284 L CA 1.612 56.615 54.840 0.273 0.000 0.759 284 L CB -0.616 41.631 42.059 0.312 0.000 0.903 284 L HN 0.248 nan 8.230 nan 0.000 0.435 285 I N 0.454 121.112 120.570 0.147 0.000 2.193 285 I HA -0.197 3.975 4.170 0.004 0.000 0.240 285 I C 2.595 178.722 176.117 0.018 0.000 1.084 285 I CA 1.520 62.798 61.300 -0.036 0.000 1.365 285 I CB -1.307 36.446 38.000 -0.412 0.000 1.064 285 I HN 0.478 nan 8.210 nan 0.000 0.410 286 K N 0.115 120.454 120.400 -0.101 0.000 2.147 286 K HA -0.176 4.146 4.320 0.004 0.000 0.205 286 K C 1.210 177.569 176.600 -0.402 0.000 1.049 286 K CA 1.313 57.427 56.287 -0.288 0.000 0.936 286 K CB 0.044 32.281 32.500 -0.439 0.000 0.722 286 K HN 0.437 nan 8.250 nan 0.000 0.446 287 H N -1.180 117.941 119.070 0.084 0.000 2.486 287 H HA -0.007 4.551 4.556 0.004 0.000 0.284 287 H C 0.125 175.565 175.328 0.186 0.000 1.103 287 H CA -0.539 55.520 56.048 0.018 0.000 1.089 287 H CB -0.270 29.408 29.762 -0.140 0.000 1.603 287 H HN 0.307 nan 8.280 nan 0.000 0.557 288 W N 0.000 121.383 121.300 0.139 0.000 2.388 288 W HA 0.000 4.662 4.660 0.004 0.000 0.303 288 W CA 0.000 57.463 57.345 0.197 0.000 1.226 288 W CB 0.000 29.633 29.460 0.288 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535