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 1mzy_1_A DATA FIRST_RESID 41 DATA SEQUENCE LSNLPRVKHT LVPPPFAHAH EQVAASGPVI NEFEMRIIEK EVQLDEDAYL DATA SEQUENCE QAMTFDGSIP GPLMIVHEGD YVELTLINPP ENTMPHNIDF HAATGALGGG DATA SEQUENCE GLTLINPGEK VVLRFKATRA GAFVYHCAPG GPMIPWHVVS GMAGCIMVLP DATA SEQUENCE RDGLKDHEGK PVRYDTVYYI GESDHYIPKD EDGTYMRFSD PSEGYEDMVA DATA SEQUENCE VMDTLIPSHI VFNGAVGALT GEGALKAKVG DNVLFVHSQP NRDSRPHLIG DATA SEQUENCE GHGDLVWETG KFHNAPERDL ETWFIRGGTA GAALYKFLQP GVYAYVNHNL DATA SEQUENCE IEAVHKGATA HVLVEGEWDN DLMEQVVAPV G 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 176.786 176.870 -0.139 0.000 1.165 41 L CA 0.000 54.719 54.840 -0.202 0.000 0.813 41 L CB 0.000 41.844 42.059 -0.358 0.000 0.961 42 S N 0.917 116.553 115.700 -0.107 0.000 2.444 42 S HA -0.216 4.259 4.470 0.009 0.000 0.244 42 S C 1.128 175.688 174.600 -0.067 0.000 1.025 42 S CA 2.300 60.452 58.200 -0.080 0.000 0.995 42 S CB -0.545 62.619 63.200 -0.061 0.000 0.781 42 S HN 0.566 nan 8.310 nan 0.000 0.496 43 N N 0.770 119.431 118.700 -0.064 0.000 2.398 43 N HA 0.350 5.096 4.740 0.009 0.000 0.188 43 N C -0.157 175.329 175.510 -0.040 0.000 1.122 43 N CA 0.262 53.284 53.050 -0.046 0.000 0.866 43 N CB -0.042 38.423 38.487 -0.036 0.000 0.970 43 N HN 0.481 nan 8.380 nan 0.000 0.462 44 L N 0.493 121.685 121.223 -0.053 0.000 2.334 44 L HA 0.533 4.879 4.340 0.009 0.000 0.272 44 L C -2.053 174.794 176.870 -0.038 0.000 1.020 44 L CA -2.236 52.584 54.840 -0.032 0.000 0.812 44 L CB 0.985 43.034 42.059 -0.017 0.000 1.264 44 L HN -0.156 nan 8.230 nan 0.000 0.439 45 P HA 0.224 nan 4.420 nan 0.000 0.269 45 P C -1.135 176.135 177.300 -0.050 0.000 1.215 45 P CA -0.266 62.812 63.100 -0.038 0.000 0.780 45 P CB 0.503 32.185 31.700 -0.030 0.000 0.898 46 R N 0.612 121.069 120.500 -0.072 0.000 2.494 46 R HA 0.615 4.961 4.340 0.009 0.000 0.305 46 R C -1.230 174.988 176.300 -0.137 0.000 0.959 46 R CA -1.026 55.014 56.100 -0.099 0.000 0.864 46 R CB 2.133 32.372 30.300 -0.102 0.000 1.159 46 R HN 0.243 nan 8.270 nan 0.000 0.446 47 V N 3.765 123.560 119.914 -0.198 0.000 2.409 47 V HA 0.358 4.483 4.120 0.009 0.000 0.291 47 V C -1.025 174.753 176.094 -0.526 0.000 1.020 47 V CA -0.720 61.377 62.300 -0.339 0.000 0.848 47 V CB 1.528 33.128 31.823 -0.371 0.000 0.990 47 V HN 0.568 nan 8.190 nan 0.000 0.430 48 K N 6.422 126.543 120.400 -0.465 0.000 2.211 48 K HA 0.480 4.805 4.320 0.009 0.000 0.275 48 K C -0.628 175.645 176.600 -0.545 0.000 1.024 48 K CA -0.094 55.936 56.287 -0.428 0.000 0.887 48 K CB 0.508 32.871 32.500 -0.229 0.000 1.084 48 K HN 0.813 nan 8.250 nan 0.000 0.463 49 H N 2.133 120.968 119.070 -0.392 0.000 2.499 49 H HA 0.363 4.924 4.556 0.009 0.000 0.340 49 H C -0.484 174.732 175.328 -0.187 0.000 1.148 49 H CA -0.642 55.181 56.048 -0.375 0.000 1.215 49 H CB 1.937 31.279 29.762 -0.700 0.000 1.529 49 H HN 0.565 nan 8.280 nan 0.000 0.510 50 T N 3.933 118.496 114.554 0.015 0.000 2.772 50 T HA 0.309 4.664 4.350 0.009 0.000 0.288 50 T C 0.765 175.539 174.700 0.124 0.000 0.994 50 T CA -0.691 61.450 62.100 0.068 0.000 0.951 50 T CB 0.567 69.469 68.868 0.058 0.000 0.933 50 T HN 0.207 nan 8.240 nan 0.000 0.447 51 L N 3.606 124.932 121.223 0.172 0.000 2.417 51 L HA 0.576 4.921 4.340 0.009 0.000 0.268 51 L C 0.553 177.551 176.870 0.213 0.000 1.158 51 L CA -0.647 54.332 54.840 0.233 0.000 0.819 51 L CB 0.714 42.908 42.059 0.225 0.000 1.112 51 L HN 0.431 nan 8.230 nan 0.000 0.458 52 V N 0.478 120.546 119.914 0.256 0.000 2.919 52 V HA 0.677 4.802 4.120 0.009 0.000 0.316 52 V C -2.428 173.809 176.094 0.238 0.000 1.077 52 V CA -2.127 60.306 62.300 0.222 0.000 0.977 52 V CB 1.427 33.387 31.823 0.228 0.000 1.039 52 V HN 0.597 nan 8.190 nan 0.000 0.441 53 P HA 0.324 nan 4.420 nan 0.000 0.271 53 P C -2.732 174.738 177.300 0.283 0.000 1.218 53 P CA -1.324 61.911 63.100 0.226 0.000 0.780 53 P CB 0.190 32.002 31.700 0.186 0.000 0.901 54 P HA 0.087 nan 4.420 nan 0.000 0.269 54 P C -1.930 175.400 177.300 0.050 0.000 1.215 54 P CA -1.409 61.749 63.100 0.098 0.000 0.780 54 P CB -0.394 31.281 31.700 -0.043 0.000 0.898 55 P HA 0.131 nan 4.420 nan 0.000 0.255 55 P C -0.301 176.813 177.300 -0.310 0.000 1.357 55 P CA 0.088 62.995 63.100 -0.322 0.000 0.839 55 P CB -0.130 31.273 31.700 -0.494 0.000 1.356 56 F N 1.281 121.329 119.950 0.164 0.000 2.380 56 F HA 0.584 5.114 4.527 0.006 0.000 0.319 56 F C 1.068 176.945 175.800 0.128 0.000 1.113 56 F CA -0.935 57.159 58.000 0.157 0.000 1.056 56 F CB 0.640 39.723 39.000 0.138 0.000 1.289 56 F HN -0.149 nan 8.300 nan 0.000 0.515 57 A N 0.073 123.052 122.820 0.264 0.000 2.355 57 A HA 0.408 4.734 4.320 0.009 0.000 0.317 57 A C -0.527 177.166 177.584 0.182 0.000 1.094 57 A CA -0.735 51.376 52.037 0.123 0.000 0.764 57 A CB 0.269 19.267 19.000 -0.003 0.000 1.230 57 A HN 0.878 nan 8.150 nan 0.000 0.448 58 H N 1.236 120.427 119.070 0.201 0.000 2.913 58 H HA 0.432 4.994 4.556 0.009 0.000 0.365 58 H C 0.430 175.936 175.328 0.298 0.000 1.155 58 H CA 0.114 56.296 56.048 0.224 0.000 1.417 58 H CB 0.593 30.488 29.762 0.223 0.000 1.386 58 H HN 0.745 nan 8.280 nan 0.000 0.614 59 A N 2.445 125.529 122.820 0.439 0.000 2.540 59 A HA 0.269 4.595 4.320 0.009 0.000 0.239 59 A C -0.229 177.620 177.584 0.440 0.000 1.061 59 A CA 0.667 52.892 52.037 0.314 0.000 0.758 59 A CB -0.746 18.374 19.000 0.200 0.000 0.991 59 A HN 1.040 nan 8.150 nan 0.000 0.502 60 H N -1.050 118.118 119.070 0.164 0.000 2.932 60 H HA 0.731 5.292 4.556 0.008 0.000 0.307 60 H C -1.242 174.155 175.328 0.115 0.000 1.391 60 H CA -0.950 55.199 56.048 0.168 0.000 1.130 60 H CB 0.761 30.576 29.762 0.087 0.000 1.836 60 H HN 0.497 nan 8.280 nan 0.000 0.522 61 E N 0.238 120.538 120.200 0.168 0.000 2.199 61 E HA 0.157 4.512 4.350 0.009 0.000 0.269 61 E C 0.014 176.751 176.600 0.228 0.000 0.899 61 E CA -0.764 55.673 56.400 0.062 0.000 0.772 61 E CB 2.612 32.348 29.700 0.059 0.000 1.155 61 E HN 0.630 nan 8.360 nan 0.000 0.408 62 Q N 0.437 120.261 119.800 0.040 0.000 2.084 62 Q HA -0.042 4.303 4.340 0.009 0.000 0.202 62 Q C 0.333 176.411 176.000 0.129 0.000 0.978 62 Q CA 0.880 56.706 55.803 0.038 0.000 0.844 62 Q CB 0.307 28.886 28.738 -0.265 0.000 0.898 62 Q HN 0.241 nan 8.270 nan 0.000 0.426 63 V N 1.294 121.214 119.914 0.011 0.000 2.370 63 V HA 0.367 4.493 4.120 0.009 0.000 0.283 63 V C -0.303 175.677 176.094 -0.190 0.000 1.023 63 V CA -0.775 61.489 62.300 -0.060 0.000 0.857 63 V CB 1.074 32.855 31.823 -0.069 0.000 0.985 63 V HN 0.234 nan 8.190 nan 0.000 0.443 64 A N 4.227 126.736 122.820 -0.517 0.000 2.546 64 A HA 0.448 4.773 4.320 0.009 0.000 0.243 64 A C 1.275 178.706 177.584 -0.255 0.000 1.063 64 A CA 0.555 52.191 52.037 -0.668 0.000 0.757 64 A CB 0.322 18.857 19.000 -0.775 0.000 0.991 64 A HN 1.395 nan 8.150 nan 0.000 0.503 65 A N 2.348 125.076 122.820 -0.152 0.000 2.278 65 A HA 0.475 4.800 4.320 0.009 0.000 0.212 65 A C 1.028 178.571 177.584 -0.068 0.000 1.213 65 A CA 0.802 52.789 52.037 -0.085 0.000 0.840 65 A CB -0.612 18.358 19.000 -0.050 0.000 0.866 65 A HN 1.846 nan 8.150 nan 0.000 0.489 66 S N -2.429 113.222 115.700 -0.081 0.000 2.688 66 S HA 0.698 5.173 4.470 0.009 0.000 0.275 66 S C 0.322 174.893 174.600 -0.048 0.000 1.175 66 S CA -0.173 57.997 58.200 -0.050 0.000 0.818 66 S CB 0.570 63.753 63.200 -0.028 0.000 1.157 66 S HN 0.827 nan 8.310 nan 0.000 0.482 67 G N 0.189 108.976 108.800 -0.022 0.000 2.621 67 G HA2 0.575 4.540 3.960 0.009 0.000 0.271 67 G HA3 0.575 4.540 3.960 0.009 0.000 0.271 67 G C -2.883 172.024 174.900 0.012 0.000 1.236 67 G CA -1.687 43.409 45.100 -0.006 0.000 0.958 67 G HN 0.607 nan 8.290 nan 0.000 0.512 68 P HA 0.155 nan 4.420 nan 0.000 0.263 68 P C 0.038 177.389 177.300 0.084 0.000 1.175 68 P CA 0.110 63.250 63.100 0.066 0.000 0.761 68 P CB 0.764 32.517 31.700 0.090 0.000 0.794 69 V N 1.406 121.378 119.914 0.097 0.000 3.141 69 V HA 0.585 4.710 4.120 0.009 0.000 0.312 69 V C -0.547 175.616 176.094 0.114 0.000 1.157 69 V CA -1.092 61.256 62.300 0.079 0.000 1.041 69 V CB 2.209 34.059 31.823 0.046 0.000 1.071 69 V HN 0.216 nan 8.190 nan 0.000 0.441 70 I N 2.954 123.553 120.570 0.049 0.000 2.307 70 I HA 0.389 4.564 4.170 0.009 0.000 0.289 70 I C -0.240 175.852 176.117 -0.042 0.000 1.021 70 I CA -0.299 61.017 61.300 0.026 0.000 1.224 70 I CB 0.824 38.793 38.000 -0.050 0.000 1.376 70 I HN 0.639 nan 8.210 nan 0.000 0.470 71 N N 7.098 125.777 118.700 -0.035 0.000 2.434 71 N HA 0.231 4.977 4.740 0.009 0.000 0.272 71 N C -0.609 174.753 175.510 -0.247 0.000 1.040 71 N CA -0.286 52.697 53.050 -0.112 0.000 0.956 71 N CB 1.472 39.976 38.487 0.028 0.000 1.108 71 N HN 0.571 nan 8.380 nan 0.000 0.481 72 E N 2.031 122.005 120.200 -0.376 0.000 2.133 72 E HA 0.387 4.743 4.350 0.009 0.000 0.274 72 E C -0.927 175.436 176.600 -0.395 0.000 0.930 72 E CA -0.327 55.905 56.400 -0.281 0.000 0.770 72 E CB 1.078 30.657 29.700 -0.202 0.000 1.104 72 E HN 0.348 nan 8.360 nan 0.000 0.403 73 F N 1.181 121.139 119.950 0.013 0.000 2.563 73 F HA 0.369 4.901 4.527 0.008 0.000 0.316 73 F C 0.129 175.936 175.800 0.011 0.000 1.076 73 F CA -0.849 57.161 58.000 0.016 0.000 0.921 73 F CB 2.098 41.097 39.000 -0.000 0.000 1.209 73 F HN 0.322 nan 8.300 nan 0.000 0.462 74 E N 3.114 123.448 120.200 0.223 0.000 2.272 74 E HA 0.667 5.022 4.350 0.009 0.000 0.269 74 E C -1.623 175.055 176.600 0.130 0.000 0.877 74 E CA -0.667 55.816 56.400 0.138 0.000 0.755 74 E CB 1.787 31.542 29.700 0.092 0.000 1.192 74 E HN 0.666 nan 8.360 nan 0.000 0.422 75 M N 2.892 122.559 119.600 0.111 0.000 2.501 75 M HA 0.433 4.918 4.480 0.009 0.000 0.293 75 M C -0.700 175.674 176.300 0.123 0.000 1.192 75 M CA -0.809 54.563 55.300 0.119 0.000 0.886 75 M CB 2.736 35.405 32.600 0.115 0.000 1.710 75 M HN 0.347 nan 8.290 nan 0.000 0.457 76 R N 2.307 122.875 120.500 0.113 0.000 2.387 76 R HA 0.632 4.978 4.340 0.009 0.000 0.314 76 R C -1.374 174.963 176.300 0.062 0.000 0.958 76 R CA -0.536 55.612 56.100 0.080 0.000 0.846 76 R CB 1.004 31.340 30.300 0.060 0.000 1.147 76 R HN 0.719 nan 8.270 nan 0.000 0.447 77 I N 6.018 126.594 120.570 0.010 0.000 2.471 77 I HA 0.152 4.327 4.170 0.009 0.000 0.286 77 I C 0.059 176.106 176.117 -0.117 0.000 1.079 77 I CA 0.162 61.385 61.300 -0.128 0.000 1.398 77 I CB 0.839 38.656 38.000 -0.307 0.000 1.403 77 I HN 0.457 nan 8.210 nan 0.000 0.530 78 I N 6.604 127.095 120.570 -0.130 0.000 2.410 78 I HA 0.288 4.463 4.170 0.009 0.000 0.286 78 I C -0.341 175.710 176.117 -0.110 0.000 1.009 78 I CA -0.568 60.683 61.300 -0.082 0.000 1.111 78 I CB 1.291 39.272 38.000 -0.032 0.000 1.262 78 I HN 0.564 nan 8.210 nan 0.000 0.443 79 E N 7.659 127.810 120.200 -0.082 0.000 2.200 79 E HA 0.492 4.847 4.350 0.009 0.000 0.283 79 E C -0.855 175.722 176.600 -0.040 0.000 1.015 79 E CA -0.648 55.708 56.400 -0.074 0.000 0.819 79 E CB 1.394 31.076 29.700 -0.030 0.000 1.081 79 E HN 0.513 nan 8.360 nan 0.000 0.397 80 K N 1.446 121.821 120.400 -0.042 0.000 2.610 80 K HA 0.296 4.622 4.320 0.009 0.000 0.278 80 K C -1.135 175.458 176.600 -0.011 0.000 0.964 80 K CA -0.947 55.330 56.287 -0.017 0.000 0.859 80 K CB 1.409 33.902 32.500 -0.012 0.000 1.434 80 K HN 0.310 nan 8.250 nan 0.000 0.410 81 E N 1.785 121.993 120.200 0.014 0.000 2.338 81 E HA 0.271 4.627 4.350 0.009 0.000 0.272 81 E C -0.677 175.955 176.600 0.053 0.000 1.029 81 E CA -0.770 55.655 56.400 0.042 0.000 0.872 81 E CB 1.302 31.034 29.700 0.053 0.000 1.015 81 E HN 0.472 nan 8.360 nan 0.000 0.417 82 V N 1.361 121.299 119.914 0.041 0.000 2.823 82 V HA 0.393 4.518 4.120 0.009 0.000 0.312 82 V C -0.695 175.368 176.094 -0.051 0.000 1.072 82 V CA -1.028 61.268 62.300 -0.005 0.000 0.937 82 V CB 1.741 33.515 31.823 -0.082 0.000 1.013 82 V HN 0.760 nan 8.190 nan 0.000 0.430 83 Q N 2.139 121.853 119.800 -0.142 0.000 2.337 83 Q HA 0.463 4.808 4.340 0.009 0.000 0.255 83 Q C 0.191 175.937 176.000 -0.424 0.000 0.997 83 Q CA -0.363 55.158 55.803 -0.470 0.000 0.925 83 Q CB 1.380 29.872 28.738 -0.410 0.000 1.212 83 Q HN 0.937 nan 8.270 nan 0.000 0.436 84 L N 2.496 123.397 121.223 -0.537 0.000 2.179 84 L HA 0.123 4.468 4.340 0.009 0.000 0.208 84 L C 0.681 177.301 176.870 -0.416 0.000 1.096 84 L CA 0.664 55.209 54.840 -0.491 0.000 0.779 84 L CB 0.136 41.755 42.059 -0.733 0.000 0.922 84 L HN 0.643 nan 8.230 nan 0.000 0.443 85 D N -1.660 118.467 120.400 -0.456 0.000 2.779 85 D HA 0.031 4.676 4.640 0.009 0.000 0.331 85 D C -1.268 174.869 176.300 -0.271 0.000 1.331 85 D CA -0.641 53.197 54.000 -0.271 0.000 0.866 85 D CB 1.005 41.709 40.800 -0.161 0.000 1.409 85 D HN 0.036 nan 8.370 nan 0.000 0.486 86 E N 0.762 120.882 120.200 -0.133 0.000 2.415 86 E HA 0.104 4.459 4.350 0.009 0.000 0.263 86 E C -0.538 176.035 176.600 -0.044 0.000 0.995 86 E CA 0.310 56.664 56.400 -0.077 0.000 0.915 86 E CB 0.169 29.856 29.700 -0.021 0.000 0.951 86 E HN 0.474 nan 8.360 nan 0.000 0.449 87 D N 1.448 121.852 120.400 0.007 0.000 2.792 87 D HA -0.237 4.408 4.640 0.009 0.000 0.231 87 D C -1.405 174.973 176.300 0.129 0.000 1.160 87 D CA 1.299 55.379 54.000 0.133 0.000 0.697 87 D CB -0.688 40.206 40.800 0.156 0.000 1.070 87 D HN 0.595 nan 8.370 nan 0.000 0.426 88 A N 0.357 123.059 122.820 -0.196 0.000 2.402 88 A HA 0.642 4.967 4.320 0.009 0.000 0.291 88 A C -1.176 176.061 177.584 -0.579 0.000 1.051 88 A CA -0.586 51.267 52.037 -0.305 0.000 0.716 88 A CB 1.026 19.648 19.000 -0.630 0.000 1.223 88 A HN 0.159 nan 8.150 nan 0.000 0.425 89 Y N 0.739 120.928 120.300 -0.185 0.000 2.536 89 Y HA 0.713 5.269 4.550 0.010 0.000 0.347 89 Y C -0.400 175.424 175.900 -0.127 0.000 1.000 89 Y CA -1.023 56.985 58.100 -0.153 0.000 1.051 89 Y CB 2.347 40.765 38.460 -0.071 0.000 1.259 89 Y HN 0.683 nan 8.280 nan 0.000 0.468 90 L N 2.255 123.481 121.223 0.005 0.000 2.362 90 L HA 0.509 4.854 4.340 0.009 0.000 0.275 90 L C -0.995 175.895 176.870 0.034 0.000 0.998 90 L CA -0.777 54.054 54.840 -0.014 0.000 0.820 90 L CB 1.800 43.735 42.059 -0.206 0.000 1.270 90 L HN 0.502 nan 8.230 nan 0.000 0.415 91 Q N 4.280 124.133 119.800 0.089 0.000 2.431 91 Q HA 0.431 4.777 4.340 0.009 0.000 0.234 91 Q C -0.238 175.738 176.000 -0.039 0.000 1.203 91 Q CA 0.048 55.887 55.803 0.060 0.000 0.902 91 Q CB 0.872 29.686 28.738 0.128 0.000 1.455 91 Q HN 0.765 nan 8.270 nan 0.000 0.515 92 A N 3.486 126.262 122.820 -0.074 0.000 2.264 92 A HA 0.769 5.094 4.320 0.009 0.000 0.304 92 A C -0.052 177.431 177.584 -0.167 0.000 1.100 92 A CA -0.403 51.554 52.037 -0.134 0.000 0.839 92 A CB 0.859 19.784 19.000 -0.124 0.000 1.121 92 A HN 0.695 nan 8.150 nan 0.000 0.496 93 M N 1.818 121.286 119.600 -0.220 0.000 2.213 93 M HA 0.366 4.851 4.480 0.009 0.000 0.286 93 M C -0.603 175.531 176.300 -0.277 0.000 1.008 93 M CA -0.293 54.843 55.300 -0.275 0.000 0.937 93 M CB 2.232 34.620 32.600 -0.354 0.000 1.600 93 M HN 0.902 nan 8.290 nan 0.000 0.450 94 T N -0.634 113.755 114.554 -0.275 0.000 2.906 94 T HA 0.710 5.065 4.350 0.009 0.000 0.295 94 T C -0.883 173.688 174.700 -0.216 0.000 1.061 94 T CA -0.628 61.355 62.100 -0.195 0.000 1.000 94 T CB 1.379 70.211 68.868 -0.061 0.000 1.103 94 T HN 0.281 nan 8.240 nan 0.000 0.486 95 F N 1.927 121.879 119.950 0.002 0.000 2.421 95 F HA 0.394 4.926 4.527 0.008 0.000 0.358 95 F C 1.082 176.914 175.800 0.054 0.000 1.115 95 F CA -0.096 57.927 58.000 0.038 0.000 1.160 95 F CB 0.390 39.478 39.000 0.147 0.000 1.123 95 F HN 0.814 nan 8.300 nan 0.000 0.508 96 D N 2.525 123.051 120.400 0.212 0.000 3.076 96 D HA -0.196 4.449 4.640 0.009 0.000 0.218 96 D C 1.320 177.683 176.300 0.104 0.000 1.156 96 D CA 1.724 55.812 54.000 0.147 0.000 0.921 96 D CB -1.106 39.794 40.800 0.168 0.000 1.113 96 D HN 1.022 nan 8.370 nan 0.000 0.418 97 G N -1.595 107.248 108.800 0.072 0.000 2.157 97 G HA2 -0.204 3.761 3.960 0.009 0.000 0.248 97 G HA3 -0.204 3.761 3.960 0.009 0.000 0.248 97 G C 0.230 175.159 174.900 0.048 0.000 0.979 97 G CA 1.024 46.150 45.100 0.044 0.000 0.650 97 G HN 1.370 nan 8.290 nan 0.000 0.529 98 S N -0.924 114.821 115.700 0.076 0.000 2.634 98 S HA 0.857 5.333 4.470 0.009 0.000 0.296 98 S C -0.623 174.018 174.600 0.068 0.000 1.104 98 S CA -1.008 57.233 58.200 0.068 0.000 0.920 98 S CB 2.816 66.073 63.200 0.095 0.000 1.111 98 S HN 0.667 nan 8.310 nan 0.000 0.493 99 I N 2.397 122.989 120.570 0.036 0.000 2.468 99 I HA 0.403 4.578 4.170 0.009 0.000 0.285 99 I C -2.419 173.693 176.117 -0.009 0.000 1.039 99 I CA -2.398 58.923 61.300 0.034 0.000 1.074 99 I CB 2.695 40.710 38.000 0.026 0.000 1.228 99 I HN 0.518 nan 8.210 nan 0.000 0.436 100 P HA 0.117 nan 4.420 nan 0.000 0.275 100 P C 0.216 177.581 177.300 0.108 0.000 1.266 100 P CA -0.052 63.049 63.100 0.001 0.000 0.793 100 P CB 0.662 32.294 31.700 -0.114 0.000 1.074 101 G N 0.465 109.373 108.800 0.180 0.000 2.664 101 G HA2 0.261 4.226 3.960 0.009 0.000 0.242 101 G HA3 0.261 4.226 3.960 0.009 0.000 0.242 101 G C -2.239 172.838 174.900 0.295 0.000 1.225 101 G CA -0.904 44.372 45.100 0.293 0.000 0.849 101 G HN 0.438 nan 8.290 nan 0.000 0.581 102 P HA 0.097 nan 4.420 nan 0.000 0.272 102 P C -0.330 177.107 177.300 0.229 0.000 1.223 102 P CA -0.536 62.728 63.100 0.272 0.000 0.784 102 P CB 1.110 32.941 31.700 0.218 0.000 0.923 103 L N 3.222 124.537 121.223 0.153 0.000 2.367 103 L HA 0.258 4.604 4.340 0.009 0.000 0.275 103 L C 0.121 176.958 176.870 -0.055 0.000 1.129 103 L CA 0.308 55.079 54.840 -0.115 0.000 0.839 103 L CB -0.211 41.714 42.059 -0.224 0.000 1.133 103 L HN 0.313 nan 8.230 nan 0.000 0.453 104 M N 6.285 125.783 119.600 -0.169 0.000 2.404 104 M HA 0.508 4.994 4.480 0.009 0.000 0.338 104 M C -0.906 175.293 176.300 -0.168 0.000 1.150 104 M CA -0.214 54.902 55.300 -0.307 0.000 1.016 104 M CB 1.700 33.747 32.600 -0.921 0.000 1.672 104 M HN 0.420 nan 8.290 nan 0.000 0.448 105 I N 3.280 123.864 120.570 0.022 0.000 2.499 105 I HA 0.669 4.844 4.170 0.009 0.000 0.288 105 I C -0.515 175.584 176.117 -0.030 0.000 1.048 105 I CA -0.892 60.288 61.300 -0.200 0.000 1.062 105 I CB 1.815 39.436 38.000 -0.631 0.000 1.238 105 I HN 0.569 nan 8.210 nan 0.000 0.426 106 V N 1.827 121.678 119.914 -0.105 0.000 3.103 106 V HA 0.634 4.759 4.120 0.009 0.000 0.311 106 V C -1.347 174.584 176.094 -0.272 0.000 1.322 106 V CA -0.747 61.516 62.300 -0.061 0.000 1.063 106 V CB 2.200 34.056 31.823 0.055 0.000 1.090 106 V HN 0.703 nan 8.190 nan 0.000 0.462 107 H N -0.488 118.617 119.070 0.059 0.000 2.679 107 H HA 0.586 5.148 4.556 0.009 0.000 0.367 107 H C -0.473 174.871 175.328 0.028 0.000 1.162 107 H CA -0.273 55.804 56.048 0.048 0.000 1.181 107 H CB 1.709 31.498 29.762 0.046 0.000 1.693 107 H HN 0.937 nan 8.280 nan 0.000 0.538 108 E N 0.977 121.275 120.200 0.164 0.000 2.480 108 E HA 0.150 4.505 4.350 0.009 0.000 0.258 108 E C 0.595 177.230 176.600 0.060 0.000 0.984 108 E CA 1.048 57.512 56.400 0.107 0.000 0.930 108 E CB -0.002 29.794 29.700 0.161 0.000 0.936 108 E HN 0.934 nan 8.360 nan 0.000 0.466 109 G N 3.980 112.763 108.800 -0.028 0.000 2.213 109 G HA2 -0.212 3.753 3.960 0.009 0.000 0.236 109 G HA3 -0.212 3.753 3.960 0.009 0.000 0.236 109 G C 0.001 174.779 174.900 -0.203 0.000 0.991 109 G CA 0.107 45.145 45.100 -0.104 0.000 0.629 109 G HN 0.629 nan 8.290 nan 0.000 0.517 110 D N -0.222 120.101 120.400 -0.128 0.000 2.377 110 D HA 0.567 5.213 4.640 0.009 0.000 0.245 110 D C 0.347 176.434 176.300 -0.355 0.000 1.196 110 D CA 0.158 54.092 54.000 -0.110 0.000 0.962 110 D CB 0.325 41.132 40.800 0.011 0.000 1.127 110 D HN 0.235 nan 8.370 nan 0.000 0.471 111 Y N -0.927 119.302 120.300 -0.119 0.000 2.453 111 Y HA 0.497 5.052 4.550 0.009 0.000 0.326 111 Y C 0.198 175.914 175.900 -0.307 0.000 1.186 111 Y CA -0.824 57.140 58.100 -0.226 0.000 1.200 111 Y CB 1.330 39.692 38.460 -0.163 0.000 1.247 111 Y HN -0.090 nan 8.280 nan 0.000 0.482 112 V N 1.731 121.403 119.914 -0.404 0.000 2.531 112 V HA 0.353 4.478 4.120 0.009 0.000 0.301 112 V C -0.863 175.033 176.094 -0.330 0.000 1.034 112 V CA -1.084 60.940 62.300 -0.460 0.000 0.865 112 V CB 1.639 32.807 31.823 -1.090 0.000 0.995 112 V HN 0.724 nan 8.190 nan 0.000 0.424 113 E N 3.892 124.031 120.200 -0.102 0.000 2.182 113 E HA 0.471 4.826 4.350 0.009 0.000 0.258 113 E C -1.336 175.295 176.600 0.052 0.000 0.879 113 E CA -0.740 55.637 56.400 -0.039 0.000 0.754 113 E CB 2.541 32.218 29.700 -0.038 0.000 1.162 113 E HN 0.494 nan 8.360 nan 0.000 0.419 114 L N 2.745 124.021 121.223 0.089 0.000 2.296 114 L HA 0.381 4.726 4.340 0.009 0.000 0.286 114 L C -0.604 176.342 176.870 0.127 0.000 1.023 114 L CA 0.016 54.952 54.840 0.160 0.000 0.812 114 L CB 1.709 43.905 42.059 0.229 0.000 1.223 114 L HN 0.275 nan 8.230 nan 0.000 0.421 115 T N 6.526 121.147 114.554 0.113 0.000 2.738 115 T HA 0.467 4.822 4.350 0.009 0.000 0.298 115 T C -0.638 174.122 174.700 0.100 0.000 0.962 115 T CA -0.064 62.090 62.100 0.090 0.000 0.972 115 T CB 0.504 69.413 68.868 0.069 0.000 0.928 115 T HN 0.457 nan 8.240 nan 0.000 0.474 116 L N 5.719 127.004 121.223 0.104 0.000 2.322 116 L HA 0.673 5.018 4.340 0.009 0.000 0.281 116 L C -1.083 175.849 176.870 0.103 0.000 1.014 116 L CA -0.516 54.395 54.840 0.119 0.000 0.815 116 L CB 0.867 43.011 42.059 0.142 0.000 1.247 116 L HN 0.592 nan 8.230 nan 0.000 0.421 117 I N 4.538 125.168 120.570 0.098 0.000 2.436 117 I HA 0.376 4.551 4.170 0.009 0.000 0.289 117 I C -0.537 175.625 176.117 0.074 0.000 1.010 117 I CA -0.591 60.756 61.300 0.078 0.000 1.098 117 I CB 1.722 39.761 38.000 0.066 0.000 1.266 117 I HN 0.529 nan 8.210 nan 0.000 0.434 118 N N 8.566 127.313 118.700 0.078 0.000 2.609 118 N HA 0.360 5.105 4.740 0.009 0.000 0.234 118 N C -2.627 172.924 175.510 0.069 0.000 1.001 118 N CA -2.151 50.952 53.050 0.088 0.000 0.926 118 N CB 1.151 39.719 38.487 0.135 0.000 1.130 118 N HN 0.201 nan 8.380 nan 0.000 0.510 119 P HA 0.112 nan 4.420 nan 0.000 0.269 119 P C -1.952 175.375 177.300 0.045 0.000 1.215 119 P CA -0.888 62.238 63.100 0.043 0.000 0.780 119 P CB 0.497 32.217 31.700 0.033 0.000 0.898 120 P HA -0.166 nan 4.420 nan 0.000 0.223 120 P C 1.028 178.348 177.300 0.034 0.000 1.144 120 P CA 1.428 64.549 63.100 0.035 0.000 0.783 120 P CB -0.057 31.660 31.700 0.029 0.000 0.771 121 E N -1.160 119.059 120.200 0.032 0.000 2.435 121 E HA -0.013 4.343 4.350 0.009 0.000 0.195 121 E C 0.339 176.960 176.600 0.035 0.000 1.029 121 E CA 0.091 56.509 56.400 0.029 0.000 0.865 121 E CB -0.564 29.151 29.700 0.024 0.000 0.833 121 E HN 0.190 nan 8.360 nan 0.000 0.510 122 N N 1.716 120.444 118.700 0.047 0.000 2.424 122 N HA 0.024 4.769 4.740 0.009 0.000 0.257 122 N C 1.001 176.547 175.510 0.061 0.000 1.250 122 N CA 0.827 53.916 53.050 0.065 0.000 0.946 122 N CB 1.368 39.920 38.487 0.108 0.000 1.175 122 N HN 0.211 nan 8.380 nan 0.000 0.477 123 T N -3.395 111.196 114.554 0.062 0.000 3.015 123 T HA 0.208 4.563 4.350 0.009 0.000 0.250 123 T C 0.939 175.651 174.700 0.020 0.000 1.057 123 T CA 0.299 62.424 62.100 0.042 0.000 1.066 123 T CB 0.087 68.983 68.868 0.046 0.000 0.959 123 T HN 0.592 nan 8.240 nan 0.000 0.488 124 M N -0.688 118.903 119.600 -0.014 0.000 2.704 124 M HA 0.745 5.230 4.480 0.009 0.000 0.284 124 M C -3.346 172.810 176.300 -0.239 0.000 1.275 124 M CA -2.497 52.742 55.300 -0.102 0.000 0.811 124 M CB 1.289 33.834 32.600 -0.093 0.000 1.741 124 M HN -0.390 nan 8.290 nan 0.000 0.458 125 P HA 0.369 nan 4.420 nan 0.000 0.274 125 P C -1.404 175.672 177.300 -0.373 0.000 1.231 125 P CA 0.226 63.224 63.100 -0.169 0.000 0.790 125 P CB 0.443 32.095 31.700 -0.079 0.000 0.951 126 H N 0.897 119.996 119.070 0.049 0.000 2.990 126 H HA 0.474 5.036 4.556 0.009 0.000 0.343 126 H C -0.167 175.179 175.328 0.030 0.000 1.270 126 H CA -0.357 55.709 56.048 0.032 0.000 1.118 126 H CB 2.294 32.069 29.762 0.022 0.000 1.861 126 H HN 0.525 nan 8.280 nan 0.000 0.544 127 N N 0.290 119.104 118.700 0.190 0.000 3.449 127 N HA 0.376 5.122 4.740 0.009 0.000 0.312 127 N C -1.519 174.113 175.510 0.203 0.000 1.582 127 N CA -0.650 52.492 53.050 0.153 0.000 0.850 127 N CB 1.883 40.417 38.487 0.079 0.000 1.822 127 N HN 0.615 nan 8.380 nan 0.000 0.577 128 I N -0.595 120.043 120.570 0.113 0.000 2.656 128 I HA 0.366 4.541 4.170 0.009 0.000 0.292 128 I C -1.832 174.220 176.117 -0.109 0.000 1.144 128 I CA -0.487 60.816 61.300 0.005 0.000 1.038 128 I CB 1.959 39.859 38.000 -0.168 0.000 1.244 128 I HN 0.606 nan 8.210 nan 0.000 0.420 129 D N 6.954 127.199 120.400 -0.259 0.000 2.471 129 D HA 0.322 4.967 4.640 0.009 0.000 0.245 129 D C -1.591 174.502 176.300 -0.344 0.000 1.116 129 D CA -0.103 53.741 54.000 -0.259 0.000 0.853 129 D CB 0.895 41.468 40.800 -0.379 0.000 1.123 129 D HN 0.170 nan 8.370 nan 0.000 0.540 130 F N 2.840 122.660 119.950 -0.216 0.000 2.391 130 F HA 0.259 4.791 4.527 0.009 0.000 0.359 130 F C 1.867 177.572 175.800 -0.158 0.000 1.122 130 F CA -0.468 57.383 58.000 -0.248 0.000 1.120 130 F CB 1.149 39.779 39.000 -0.616 0.000 1.142 130 F HN 0.513 nan 8.300 nan 0.000 0.483 131 H N 1.979 121.060 119.070 0.018 0.000 2.545 131 H HA -0.068 4.493 4.556 0.009 0.000 0.282 131 H C 1.770 176.983 175.328 -0.192 0.000 1.020 131 H CA 0.512 56.589 56.048 0.049 0.000 1.243 131 H CB 0.476 30.395 29.762 0.263 0.000 1.377 131 H HN 0.735 nan 8.280 nan 0.000 0.581 132 A N 0.852 123.426 122.820 -0.410 0.000 2.169 132 A HA 0.332 4.657 4.320 0.009 0.000 0.212 132 A C 1.315 178.463 177.584 -0.726 0.000 1.153 132 A CA 0.428 51.728 52.037 -1.229 0.000 0.756 132 A CB 0.080 18.580 19.000 -0.832 0.000 0.813 132 A HN 0.303 nan 8.150 nan 0.000 0.471 133 A N -0.915 121.501 122.820 -0.673 0.000 2.281 133 A HA 0.649 4.975 4.320 0.009 0.000 0.329 133 A C -0.079 177.336 177.584 -0.282 0.000 1.122 133 A CA -0.256 51.389 52.037 -0.654 0.000 0.850 133 A CB 0.567 18.852 19.000 -1.193 0.000 1.207 133 A HN 0.118 nan 8.150 nan 0.000 0.495 134 T N 0.627 115.088 114.554 -0.155 0.000 2.786 134 T HA 0.671 5.026 4.350 0.009 0.000 0.283 134 T C 0.133 174.808 174.700 -0.041 0.000 0.992 134 T CA 0.656 62.713 62.100 -0.072 0.000 0.954 134 T CB 0.876 69.727 68.868 -0.028 0.000 0.934 134 T HN 2.193 nan 8.240 nan 0.000 0.440 135 G N 2.024 110.804 108.800 -0.034 0.000 2.570 135 G HA2 0.393 4.358 3.960 0.009 0.000 0.686 135 G HA3 0.393 4.358 3.960 0.009 0.000 0.686 135 G C 0.195 175.088 174.900 -0.012 0.000 1.257 135 G CA -0.328 44.765 45.100 -0.012 0.000 0.846 135 G HN 1.769 nan 8.290 nan 0.000 0.627 136 A N -0.688 122.134 122.820 0.002 0.000 2.596 136 A HA 0.094 4.420 4.320 0.009 0.000 0.300 136 A C 1.460 179.046 177.584 0.003 0.000 1.495 136 A CA 1.744 53.786 52.037 0.009 0.000 0.769 136 A CB -1.816 17.196 19.000 0.020 0.000 1.047 136 A HN 2.541 nan 8.150 nan 0.000 0.436 137 L N -3.623 117.599 121.223 -0.002 0.000 3.678 137 L HA -0.267 4.078 4.340 0.009 0.000 0.425 137 L C 1.577 178.438 176.870 -0.014 0.000 1.240 137 L CA 0.806 55.645 54.840 -0.002 0.000 0.876 137 L CB -1.967 40.098 42.059 0.010 0.000 1.766 137 L HN 2.330 nan 8.230 nan 0.000 0.917 138 G N -1.729 107.052 108.800 -0.033 0.000 2.148 138 G HA2 0.030 3.995 3.960 0.009 0.000 0.254 138 G HA3 0.030 3.995 3.960 0.009 0.000 0.254 138 G C 1.158 176.032 174.900 -0.043 0.000 0.981 138 G CA 0.669 45.733 45.100 -0.059 0.000 0.670 138 G HN 1.862 nan 8.290 nan 0.000 0.528 139 G N -1.813 106.982 108.800 -0.007 0.000 2.218 139 G HA2 0.107 4.072 3.960 0.009 0.000 0.216 139 G HA3 0.107 4.072 3.960 0.009 0.000 0.216 139 G C 1.935 176.863 174.900 0.048 0.000 0.994 139 G CA 1.071 46.200 45.100 0.048 0.000 0.637 139 G HN 1.854 nan 8.290 nan 0.000 0.505 140 G N 0.802 109.612 108.800 0.016 0.000 2.432 140 G HA2 0.231 4.197 3.960 0.009 0.000 0.219 140 G HA3 0.231 4.197 3.960 0.009 0.000 0.219 140 G C 1.669 176.585 174.900 0.026 0.000 1.135 140 G CA 1.690 46.800 45.100 0.016 0.000 0.767 140 G HN 1.477 nan 8.290 nan 0.000 0.550 141 G N 0.080 108.894 108.800 0.024 0.000 2.679 141 G HA2 0.133 4.098 3.960 0.009 0.000 0.212 141 G HA3 0.133 4.098 3.960 0.009 0.000 0.212 141 G C 1.312 176.231 174.900 0.031 0.000 1.137 141 G CA 0.113 45.227 45.100 0.024 0.000 0.787 141 G HN 0.439 nan 8.290 nan 0.000 0.534 142 L N 0.633 121.881 121.223 0.043 0.000 2.808 142 L HA 0.217 4.562 4.340 0.009 0.000 0.246 142 L C 1.554 178.461 176.870 0.061 0.000 1.153 142 L CA 0.623 55.493 54.840 0.050 0.000 0.956 142 L CB 0.666 42.760 42.059 0.058 0.000 1.270 142 L HN 0.227 nan 8.230 nan 0.000 0.528 143 T N -3.448 111.145 114.554 0.065 0.000 3.275 143 T HA 0.228 4.583 4.350 0.009 0.000 0.298 143 T C -0.025 174.721 174.700 0.077 0.000 0.988 143 T CA -0.293 61.855 62.100 0.080 0.000 0.936 143 T CB 0.153 69.083 68.868 0.104 0.000 1.159 143 T HN -0.063 nan 8.240 nan 0.000 0.519 144 L N 3.875 125.132 121.223 0.056 0.000 2.456 144 L HA 0.526 4.871 4.340 0.009 0.000 0.277 144 L C -0.195 176.706 176.870 0.052 0.000 1.124 144 L CA -0.704 54.165 54.840 0.048 0.000 0.880 144 L CB -0.103 41.970 42.059 0.024 0.000 1.192 144 L HN 0.451 nan 8.230 nan 0.000 0.463 145 I N 2.030 122.642 120.570 0.070 0.000 2.465 145 I HA 0.558 4.733 4.170 0.009 0.000 0.291 145 I C -0.357 175.800 176.117 0.067 0.000 1.014 145 I CA -0.891 60.452 61.300 0.071 0.000 1.093 145 I CB 1.571 39.626 38.000 0.090 0.000 1.267 145 I HN 0.392 nan 8.210 nan 0.000 0.431 146 N N 5.311 124.040 118.700 0.048 0.000 2.408 146 N HA 0.423 5.168 4.740 0.009 0.000 0.260 146 N C -2.545 173.001 175.510 0.059 0.000 1.242 146 N CA -1.496 51.578 53.050 0.040 0.000 0.959 146 N CB 0.409 38.912 38.487 0.026 0.000 1.201 146 N HN 0.404 nan 8.380 nan 0.000 0.511 147 P HA 0.066 nan 4.420 nan 0.000 0.264 147 P C 0.628 177.958 177.300 0.049 0.000 1.193 147 P CA 0.873 64.011 63.100 0.064 0.000 0.763 147 P CB 0.273 32.004 31.700 0.053 0.000 0.810 148 G N 1.557 110.387 108.800 0.050 0.000 2.175 148 G HA2 -0.193 3.772 3.960 0.009 0.000 0.244 148 G HA3 -0.193 3.772 3.960 0.009 0.000 0.244 148 G C -0.066 174.858 174.900 0.041 0.000 0.982 148 G CA -0.296 44.828 45.100 0.040 0.000 0.641 148 G HN 0.541 nan 8.290 nan 0.000 0.527 149 E N -0.309 119.921 120.200 0.050 0.000 2.320 149 E HA 0.723 5.078 4.350 0.009 0.000 0.264 149 E C -0.266 176.369 176.600 0.057 0.000 0.923 149 E CA -0.863 55.566 56.400 0.049 0.000 0.796 149 E CB 1.684 31.413 29.700 0.049 0.000 1.262 149 E HN 0.256 nan 8.360 nan 0.000 0.428 150 K N 0.252 120.684 120.400 0.054 0.000 2.433 150 K HA 0.755 5.081 4.320 0.009 0.000 0.252 150 K C -1.512 175.124 176.600 0.060 0.000 1.015 150 K CA -0.898 55.425 56.287 0.060 0.000 0.860 150 K CB 2.643 35.174 32.500 0.051 0.000 1.359 150 K HN 0.193 nan 8.250 nan 0.000 0.452 151 V N 0.521 120.476 119.914 0.068 0.000 3.147 151 V HA 0.498 4.623 4.120 0.009 0.000 0.299 151 V C -2.010 174.127 176.094 0.073 0.000 1.302 151 V CA -0.655 61.685 62.300 0.067 0.000 1.015 151 V CB 2.361 34.231 31.823 0.077 0.000 1.086 151 V HN 0.457 nan 8.190 nan 0.000 0.437 152 V N 5.846 125.799 119.914 0.066 0.000 2.482 152 V HA 0.573 4.698 4.120 0.009 0.000 0.295 152 V C -0.708 175.430 176.094 0.074 0.000 1.026 152 V CA -0.508 61.831 62.300 0.066 0.000 0.856 152 V CB 1.450 33.298 31.823 0.042 0.000 1.001 152 V HN 0.784 nan 8.190 nan 0.000 0.424 153 L N 5.421 126.705 121.223 0.102 0.000 2.322 153 L HA 0.708 5.054 4.340 0.009 0.000 0.281 153 L C -0.229 176.702 176.870 0.102 0.000 1.014 153 L CA -0.158 54.755 54.840 0.122 0.000 0.815 153 L CB 1.482 43.657 42.059 0.192 0.000 1.247 153 L HN 0.714 nan 8.230 nan 0.000 0.421 154 R N 4.602 125.154 120.500 0.087 0.000 2.514 154 R HA 0.688 5.033 4.340 0.009 0.000 0.301 154 R C -1.717 174.669 176.300 0.144 0.000 0.962 154 R CA -0.533 55.593 56.100 0.044 0.000 0.882 154 R CB 1.138 31.447 30.300 0.014 0.000 1.143 154 R HN 0.685 nan 8.270 nan 0.000 0.452 155 F N 0.407 120.353 119.950 -0.007 0.000 2.645 155 F HA 0.490 5.022 4.527 0.008 0.000 0.310 155 F C -1.473 174.316 175.800 -0.018 0.000 1.102 155 F CA -1.259 56.725 58.000 -0.027 0.000 0.952 155 F CB 1.331 40.247 39.000 -0.139 0.000 1.326 155 F HN 0.310 nan 8.300 nan 0.000 0.456 156 K N 2.013 122.473 120.400 0.100 0.000 2.211 156 K HA 0.719 5.044 4.320 0.009 0.000 0.275 156 K C -0.504 176.053 176.600 -0.072 0.000 1.024 156 K CA -0.694 55.438 56.287 -0.258 0.000 0.887 156 K CB 1.427 33.750 32.500 -0.295 0.000 1.084 156 K HN 0.939 nan 8.250 nan 0.000 0.463 157 A N 3.815 126.506 122.820 -0.216 0.000 2.990 157 A HA 0.067 4.393 4.320 0.009 0.000 0.282 157 A C 1.024 178.568 177.584 -0.066 0.000 1.688 157 A CA -0.295 51.704 52.037 -0.064 0.000 1.391 157 A CB -0.726 18.211 19.000 -0.106 0.000 1.112 157 A HN 0.917 nan 8.150 nan 0.000 0.588 158 T N -1.238 113.289 114.554 -0.045 0.000 3.085 158 T HA 0.077 4.432 4.350 0.009 0.000 0.263 158 T C 0.757 175.487 174.700 0.049 0.000 1.127 158 T CA 0.618 62.707 62.100 -0.018 0.000 1.103 158 T CB -0.094 68.765 68.868 -0.014 0.000 0.921 158 T HN 0.558 nan 8.240 nan 0.000 0.510 159 R N 0.649 121.191 120.500 0.069 0.000 2.513 159 R HA 0.707 5.052 4.340 0.009 0.000 0.301 159 R C -0.813 175.657 176.300 0.282 0.000 0.968 159 R CA -0.689 55.526 56.100 0.190 0.000 0.872 159 R CB 1.919 32.360 30.300 0.235 0.000 1.177 159 R HN 0.261 nan 8.270 nan 0.000 0.444 160 A N 1.774 124.738 122.820 0.241 0.000 2.388 160 A HA 0.737 5.062 4.320 0.009 0.000 0.257 160 A C 0.296 177.881 177.584 0.002 0.000 1.095 160 A CA 0.450 52.583 52.037 0.160 0.000 0.791 160 A CB 0.602 19.578 19.000 -0.040 0.000 1.029 160 A HN 0.868 nan 8.150 nan 0.000 0.489 161 G N -0.819 107.892 108.800 -0.147 0.000 2.350 161 G HA2 0.607 4.572 3.960 0.009 0.000 0.304 161 G HA3 0.607 4.572 3.960 0.009 0.000 0.304 161 G C -0.645 173.788 174.900 -0.778 0.000 1.421 161 G CA -0.118 44.341 45.100 -1.068 0.000 0.934 161 G HN 1.830 nan 8.290 nan 0.000 0.632 162 A N -0.297 121.938 122.820 -0.974 0.000 2.331 162 A HA 0.884 5.210 4.320 0.009 0.000 0.283 162 A C -0.971 176.304 177.584 -0.514 0.000 1.142 162 A CA -0.149 51.635 52.037 -0.421 0.000 0.812 162 A CB 0.219 19.042 19.000 -0.294 0.000 1.074 162 A HN 0.999 nan 8.150 nan 0.000 0.497 163 F N 1.004 120.895 119.950 -0.099 0.000 2.576 163 F HA 0.449 4.981 4.527 0.009 0.000 0.313 163 F C 0.173 175.933 175.800 -0.065 0.000 1.078 163 F CA -0.741 57.244 58.000 -0.024 0.000 0.921 163 F CB 2.080 41.113 39.000 0.056 0.000 1.232 163 F HN 0.335 nan 8.300 nan 0.000 0.459 164 V N 2.643 122.603 119.914 0.076 0.000 2.686 164 V HA 0.122 4.247 4.120 0.009 0.000 0.295 164 V C -0.745 175.207 176.094 -0.237 0.000 1.055 164 V CA -0.308 61.884 62.300 -0.181 0.000 1.050 164 V CB 0.597 32.240 31.823 -0.300 0.000 0.984 164 V HN 0.621 nan 8.190 nan 0.000 0.482 165 Y N 2.966 123.111 120.300 -0.258 0.000 2.468 165 Y HA 0.875 5.430 4.550 0.009 0.000 0.342 165 Y C -0.452 175.284 175.900 -0.274 0.000 1.021 165 Y CA -1.427 56.389 58.100 -0.473 0.000 1.079 165 Y CB 1.287 39.217 38.460 -0.884 0.000 1.226 165 Y HN 0.867 nan 8.280 nan 0.000 0.460 166 H N 0.087 119.130 119.070 -0.045 0.000 3.014 166 H HA 0.507 5.068 4.556 0.009 0.000 0.337 166 H C -1.482 174.010 175.328 0.273 0.000 1.320 166 H CA -1.513 54.633 56.048 0.162 0.000 1.128 166 H CB 0.748 30.538 29.762 0.046 0.000 1.862 166 H HN 1.107 nan 8.280 nan 0.000 0.536 167 C N 1.555 121.163 119.300 0.513 0.000 2.605 167 C HA 0.774 5.239 4.460 0.009 0.000 0.404 167 C C 0.639 175.797 174.990 0.280 0.000 1.284 167 C CA 0.734 59.946 59.018 0.324 0.000 2.199 167 C CB -0.852 27.016 27.740 0.214 0.000 2.647 167 C HN 0.997 nan 8.230 nan 0.000 0.604 168 A N 6.013 128.902 122.820 0.115 0.000 3.330 168 A HA 0.453 4.779 4.320 0.009 0.000 0.256 168 A C -1.970 175.609 177.584 -0.008 0.000 1.185 168 A CA -0.467 51.630 52.037 0.100 0.000 0.940 168 A CB 0.129 19.206 19.000 0.128 0.000 1.397 168 A HN 0.641 nan 8.150 nan 0.000 0.678 169 P HA 0.180 nan 4.420 nan 0.000 0.222 169 P C 0.831 178.091 177.300 -0.066 0.000 1.147 169 P CA 1.858 64.877 63.100 -0.134 0.000 0.790 169 P CB 0.308 31.831 31.700 -0.295 0.000 0.780 170 G N -2.667 106.112 108.800 -0.035 0.000 2.435 170 G HA2 0.400 4.365 3.960 0.009 0.000 0.603 170 G HA3 0.400 4.365 3.960 0.009 0.000 0.603 170 G C 0.074 174.981 174.900 0.010 0.000 1.496 170 G CA -0.304 44.794 45.100 -0.003 0.000 0.896 170 G HN 0.381 nan 8.290 nan 0.000 0.657 171 G N 2.271 111.086 108.800 0.025 0.000 2.594 171 G HA2 -0.102 3.863 3.960 0.009 0.000 0.297 171 G HA3 -0.102 3.863 3.960 0.009 0.000 0.297 171 G C -0.466 174.469 174.900 0.059 0.000 1.273 171 G CA 1.028 46.148 45.100 0.033 0.000 0.974 171 G HN 1.187 nan 8.290 nan 0.000 0.552 172 P HA -0.058 nan 4.420 nan 0.000 0.220 172 P C 2.162 179.578 177.300 0.195 0.000 1.144 172 P CA 2.007 65.179 63.100 0.121 0.000 0.800 172 P CB -0.031 31.738 31.700 0.114 0.000 0.772 173 M N -2.004 117.683 119.600 0.145 0.000 2.374 173 M HA -0.057 4.428 4.480 0.009 0.000 0.264 173 M C 1.946 178.370 176.300 0.206 0.000 1.067 173 M CA 1.152 56.599 55.300 0.245 0.000 1.103 173 M CB -1.096 31.517 32.600 0.022 0.000 1.402 173 M HN 0.052 nan 8.290 nan 0.000 0.444 174 I N 1.085 121.736 120.570 0.135 0.000 2.090 174 I HA -0.219 3.956 4.170 0.009 0.000 0.236 174 I C -0.289 175.935 176.117 0.178 0.000 1.064 174 I CA 1.634 63.015 61.300 0.135 0.000 1.324 174 I CB -1.993 36.079 38.000 0.120 0.000 1.044 174 I HN 0.141 nan 8.210 nan 0.000 0.399 175 P HA -0.216 nan 4.420 nan 0.000 0.217 175 P C 1.425 178.877 177.300 0.253 0.000 1.150 175 P CA 1.573 64.762 63.100 0.148 0.000 0.832 175 P CB -0.253 31.502 31.700 0.091 0.000 0.787 176 W N 1.327 122.722 121.300 0.158 0.000 2.358 176 W HA -0.146 4.519 4.660 0.009 0.000 0.303 176 W C 2.495 179.146 176.519 0.219 0.000 1.208 176 W CA 1.606 59.076 57.345 0.208 0.000 1.274 176 W CB -1.287 28.368 29.460 0.325 0.000 1.138 176 W HN 0.073 nan 8.180 nan 0.000 0.515 177 H N -1.267 117.804 119.070 0.001 0.000 2.389 177 H HA -0.143 4.418 4.556 0.009 0.000 0.299 177 H C 2.187 177.462 175.328 -0.089 0.000 1.081 177 H CA 1.840 57.775 56.048 -0.189 0.000 1.345 177 H CB -0.382 29.353 29.762 -0.045 0.000 1.393 177 H HN 0.009 nan 8.280 nan 0.000 0.520 178 V N 1.300 121.299 119.914 0.142 0.000 2.295 178 V HA -0.201 3.924 4.120 0.009 0.000 0.246 178 V C 2.715 178.847 176.094 0.062 0.000 1.049 178 V CA 1.710 64.057 62.300 0.080 0.000 1.024 178 V CB -0.449 31.377 31.823 0.005 0.000 0.648 178 V HN 0.397 nan 8.190 nan 0.000 0.447 179 V N -3.000 116.970 119.914 0.093 0.000 3.510 179 V HA 0.046 4.172 4.120 0.009 0.000 0.270 179 V C 1.794 178.031 176.094 0.238 0.000 1.201 179 V CA 1.595 63.995 62.300 0.166 0.000 1.166 179 V CB -0.172 31.825 31.823 0.290 0.000 0.825 179 V HN 0.414 nan 8.190 nan 0.000 0.484 180 S N 0.471 116.186 115.700 0.025 0.000 2.593 180 S HA 0.465 4.940 4.470 0.009 0.000 0.217 180 S C 1.585 176.160 174.600 -0.041 0.000 0.966 180 S CA 0.838 58.978 58.200 -0.100 0.000 0.914 180 S CB 0.432 63.342 63.200 -0.482 0.000 0.776 180 S HN 1.235 nan 8.310 nan 0.000 0.523 181 G N 0.945 109.782 108.800 0.062 0.000 2.205 181 G HA2 -0.149 3.817 3.960 0.009 0.000 0.180 181 G HA3 -0.149 3.817 3.960 0.009 0.000 0.180 181 G C 0.198 175.121 174.900 0.038 0.000 1.004 181 G CA -0.502 44.648 45.100 0.084 0.000 0.670 181 G HN 0.306 nan 8.290 nan 0.000 0.496 182 M N 1.651 121.246 119.600 -0.009 0.000 3.442 182 M HA 0.614 5.099 4.480 0.009 0.000 0.232 182 M C 0.483 176.970 176.300 0.311 0.000 1.508 182 M CA 0.445 55.735 55.300 -0.016 0.000 1.647 182 M CB -0.886 31.613 32.600 -0.168 0.000 1.126 182 M HN 0.956 nan 8.290 nan 0.000 0.557 183 A N -0.018 123.004 122.820 0.336 0.000 2.589 183 A HA 0.915 5.241 4.320 0.009 0.000 0.296 183 A C -0.245 177.279 177.584 -0.100 0.000 1.062 183 A CA -0.218 51.918 52.037 0.166 0.000 0.686 183 A CB 1.397 20.427 19.000 0.049 0.000 1.282 183 A HN 0.638 nan 8.150 nan 0.000 0.404 184 G N -1.219 107.133 108.800 -0.746 0.000 2.871 184 G HA2 0.647 4.612 3.960 0.009 0.000 0.282 184 G HA3 0.647 4.612 3.960 0.009 0.000 0.282 184 G C -1.149 173.160 174.900 -0.984 0.000 1.212 184 G CA 0.193 44.768 45.100 -0.875 0.000 0.812 184 G HN 2.058 nan 8.290 nan 0.000 0.547 185 C N -0.421 118.410 119.300 -0.781 0.000 3.082 185 C HA 0.803 5.268 4.460 0.009 0.000 0.324 185 C C -1.149 173.772 174.990 -0.115 0.000 1.210 185 C CA -0.709 58.048 59.018 -0.434 0.000 1.366 185 C CB 0.465 27.826 27.740 -0.633 0.000 1.756 185 C HN 0.866 nan 8.230 nan 0.000 0.485 186 I N 6.066 126.690 120.570 0.090 0.000 2.433 186 I HA 0.585 4.760 4.170 0.009 0.000 0.292 186 I C -0.597 175.564 176.117 0.074 0.000 1.001 186 I CA -0.655 60.699 61.300 0.090 0.000 1.119 186 I CB 1.464 39.602 38.000 0.230 0.000 1.289 186 I HN 0.908 nan 8.210 nan 0.000 0.438 187 M N 8.370 127.949 119.600 -0.035 0.000 2.149 187 M HA 0.464 4.949 4.480 0.009 0.000 0.342 187 M C -1.760 174.561 176.300 0.036 0.000 1.068 187 M CA -0.627 54.677 55.300 0.007 0.000 0.991 187 M CB 1.311 33.855 32.600 -0.094 0.000 1.596 187 M HN 0.409 nan 8.290 nan 0.000 0.439 188 V N 7.154 127.165 119.914 0.161 0.000 2.304 188 V HA 0.324 4.449 4.120 0.009 0.000 0.269 188 V C -0.029 176.159 176.094 0.156 0.000 1.036 188 V CA -0.553 61.821 62.300 0.124 0.000 0.840 188 V CB 0.617 32.563 31.823 0.204 0.000 1.036 188 V HN 0.833 nan 8.190 nan 0.000 0.466 189 L N 7.075 128.285 121.223 -0.021 0.000 2.395 189 L HA 0.396 4.741 4.340 0.009 0.000 0.269 189 L C -2.107 174.808 176.870 0.076 0.000 1.133 189 L CA -1.692 53.129 54.840 -0.033 0.000 0.812 189 L CB 1.082 43.029 42.059 -0.185 0.000 1.125 189 L HN 0.359 nan 8.230 nan 0.000 0.452 190 P HA 0.057 nan 4.420 nan 0.000 0.268 190 P C 0.048 177.462 177.300 0.189 0.000 1.208 190 P CA -0.113 63.045 63.100 0.096 0.000 0.777 190 P CB 0.478 32.195 31.700 0.029 0.000 0.875 191 R N 1.234 121.836 120.500 0.171 0.000 2.120 191 R HA -0.150 4.195 4.340 0.009 0.000 0.234 191 R C 0.864 177.174 176.300 0.017 0.000 1.123 191 R CA 1.465 57.617 56.100 0.087 0.000 0.975 191 R CB -0.430 29.890 30.300 0.033 0.000 0.866 191 R HN 0.525 nan 8.270 nan 0.000 0.446 192 D N -0.263 120.166 120.400 0.047 0.000 2.358 192 D HA 0.141 4.787 4.640 0.009 0.000 0.224 192 D C 0.234 176.538 176.300 0.008 0.000 1.123 192 D CA 0.545 54.555 54.000 0.016 0.000 0.833 192 D CB 0.310 41.128 40.800 0.030 0.000 0.946 192 D HN 0.339 nan 8.370 nan 0.000 0.505 193 G N -0.076 108.733 108.800 0.015 0.000 2.796 193 G HA2 -0.235 3.730 3.960 0.009 0.000 0.571 193 G HA3 -0.235 3.730 3.960 0.009 0.000 0.571 193 G C -0.328 174.513 174.900 -0.098 0.000 1.370 193 G CA -0.481 44.593 45.100 -0.043 0.000 0.856 193 G HN 0.250 nan 8.290 nan 0.000 0.538 194 L N 0.245 121.356 121.223 -0.186 0.000 2.483 194 L HA 0.422 4.767 4.340 0.009 0.000 0.276 194 L C 0.663 177.534 176.870 0.001 0.000 1.213 194 L CA -0.075 54.634 54.840 -0.218 0.000 0.843 194 L CB 0.406 42.300 42.059 -0.275 0.000 1.107 194 L HN 0.448 nan 8.230 nan 0.000 0.487 195 K N 1.306 121.783 120.400 0.129 0.000 2.435 195 K HA 0.339 4.664 4.320 0.009 0.000 0.251 195 K C -0.833 175.952 176.600 0.309 0.000 0.954 195 K CA -0.776 55.619 56.287 0.179 0.000 0.820 195 K CB 2.122 34.716 32.500 0.156 0.000 1.292 195 K HN 0.588 nan 8.250 nan 0.000 0.436 196 D N -0.227 120.292 120.400 0.198 0.000 2.496 196 D HA 0.006 4.651 4.640 0.009 0.000 0.283 196 D C 1.164 177.558 176.300 0.156 0.000 1.214 196 D CA 0.186 54.313 54.000 0.211 0.000 1.089 196 D CB -0.091 40.817 40.800 0.180 0.000 1.141 196 D HN 0.601 nan 8.370 nan 0.000 0.580 197 H N -1.537 117.536 119.070 0.005 0.000 2.561 197 H HA 0.098 4.659 4.556 0.009 0.000 0.278 197 H C 0.154 175.498 175.328 0.026 0.000 1.014 197 H CA 0.787 56.841 56.048 0.009 0.000 1.211 197 H CB -0.197 29.539 29.762 -0.043 0.000 1.365 197 H HN 0.556 nan 8.280 nan 0.000 0.594 198 E N -0.224 119.697 120.200 -0.465 0.000 2.603 198 E HA 0.233 4.589 4.350 0.009 0.000 0.211 198 E C 0.617 177.142 176.600 -0.125 0.000 0.995 198 E CA 0.092 56.323 56.400 -0.282 0.000 0.990 198 E CB 0.790 30.272 29.700 -0.363 0.000 1.036 198 E HN 0.649 nan 8.360 nan 0.000 0.475 199 G N 2.313 111.079 108.800 -0.057 0.000 2.157 199 G HA2 -0.295 3.670 3.960 0.009 0.000 0.248 199 G HA3 -0.295 3.670 3.960 0.009 0.000 0.248 199 G C 0.113 175.015 174.900 0.002 0.000 0.979 199 G CA 0.017 45.121 45.100 0.006 0.000 0.650 199 G HN 0.122 nan 8.290 nan 0.000 0.529 200 K N 1.007 121.393 120.400 -0.024 0.000 2.270 200 K HA 0.411 4.736 4.320 0.009 0.000 0.276 200 K C -2.515 174.098 176.600 0.021 0.000 1.023 200 K CA -1.656 54.623 56.287 -0.012 0.000 0.955 200 K CB 0.960 33.440 32.500 -0.034 0.000 0.975 200 K HN 0.041 nan 8.250 nan 0.000 0.471 201 P HA 0.010 nan 4.420 nan 0.000 0.276 201 P C -0.921 176.392 177.300 0.021 0.000 1.230 201 P CA -0.399 62.710 63.100 0.015 0.000 0.776 201 P CB 0.826 32.521 31.700 -0.007 0.000 0.888 202 V N 1.230 121.166 119.914 0.036 0.000 2.914 202 V HA 0.777 4.902 4.120 0.009 0.000 0.314 202 V C -0.493 175.596 176.094 -0.008 0.000 1.084 202 V CA -1.114 61.213 62.300 0.044 0.000 0.963 202 V CB 2.425 34.316 31.823 0.112 0.000 1.025 202 V HN 0.467 nan 8.190 nan 0.000 0.432 203 R N 1.808 122.293 120.500 -0.025 0.000 2.725 203 R HA 0.678 5.024 4.340 0.009 0.000 0.277 203 R C -1.724 174.546 176.300 -0.050 0.000 0.987 203 R CA -0.686 55.333 56.100 -0.136 0.000 0.901 203 R CB 2.331 32.544 30.300 -0.145 0.000 1.207 203 R HN 0.966 nan 8.270 nan 0.000 0.463 204 Y N 0.219 120.495 120.300 -0.040 0.000 2.549 204 Y HA 0.492 5.047 4.550 0.008 0.000 0.339 204 Y C -0.096 175.767 175.900 -0.063 0.000 1.053 204 Y CA -0.974 57.097 58.100 -0.047 0.000 1.105 204 Y CB 1.431 39.856 38.460 -0.058 0.000 1.258 204 Y HN 0.472 nan 8.280 nan 0.000 0.478 205 D N 0.418 120.911 120.400 0.156 0.000 2.277 205 D HA 0.082 4.727 4.640 0.009 0.000 0.209 205 D C -0.225 176.122 176.300 0.078 0.000 0.970 205 D CA 1.077 55.117 54.000 0.066 0.000 0.874 205 D CB 0.529 41.346 40.800 0.027 0.000 0.982 205 D HN 0.634 nan 8.370 nan 0.000 0.504 206 T N 0.355 114.935 114.554 0.044 0.000 2.956 206 T HA 0.388 4.743 4.350 0.009 0.000 0.312 206 T C -0.596 173.880 174.700 -0.373 0.000 1.151 206 T CA -0.567 61.429 62.100 -0.173 0.000 1.024 206 T CB 3.111 71.756 68.868 -0.372 0.000 1.140 206 T HN -0.340 nan 8.240 nan 0.000 0.473 207 V N 3.114 122.782 119.914 -0.410 0.000 2.435 207 V HA 0.507 4.632 4.120 0.009 0.000 0.290 207 V C -1.284 174.507 176.094 -0.506 0.000 1.030 207 V CA -0.744 61.251 62.300 -0.508 0.000 0.881 207 V CB 1.092 32.686 31.823 -0.382 0.000 0.983 207 V HN 0.776 nan 8.190 nan 0.000 0.445 208 Y N 3.891 123.969 120.300 -0.371 0.000 2.328 208 Y HA 0.434 4.988 4.550 0.007 0.000 0.336 208 Y C -0.406 175.378 175.900 -0.193 0.000 0.960 208 Y CA -1.349 56.540 58.100 -0.351 0.000 1.134 208 Y CB 1.453 39.635 38.460 -0.463 0.000 1.166 208 Y HN 0.641 nan 8.280 nan 0.000 0.464 209 Y N 5.624 125.854 120.300 -0.118 0.000 2.518 209 Y HA 0.424 4.979 4.550 0.009 0.000 0.344 209 Y C -0.951 174.830 175.900 -0.197 0.000 0.982 209 Y CA -1.917 56.102 58.100 -0.134 0.000 1.234 209 Y CB 0.154 38.548 38.460 -0.109 0.000 1.114 209 Y HN 0.357 nan 8.280 nan 0.000 0.515 210 I N 6.296 126.655 120.570 -0.352 0.000 2.291 210 I HA 0.257 4.433 4.170 0.009 0.000 0.292 210 I C 0.848 176.492 176.117 -0.788 0.000 1.064 210 I CA -0.418 60.471 61.300 -0.684 0.000 1.269 210 I CB 0.453 37.943 38.000 -0.851 0.000 1.418 210 I HN 0.816 nan 8.210 nan 0.000 0.485 211 G N 5.762 114.073 108.800 -0.816 0.000 2.356 211 G HA2 0.348 4.313 3.960 0.009 0.000 0.312 211 G HA3 0.348 4.313 3.960 0.009 0.000 0.312 211 G C -0.227 174.552 174.900 -0.201 0.000 1.096 211 G CA -0.406 44.367 45.100 -0.546 0.000 0.950 211 G HN 0.660 nan 8.290 nan 0.000 0.428 212 E N 1.579 121.733 120.200 -0.076 0.000 2.197 212 E HA 0.529 4.884 4.350 0.009 0.000 0.281 212 E C -0.198 176.438 176.600 0.060 0.000 0.995 212 E CA -0.582 55.922 56.400 0.174 0.000 0.808 212 E CB 0.922 30.854 29.700 0.387 0.000 1.093 212 E HN 0.468 nan 8.360 nan 0.000 0.394 213 S N 3.503 119.209 115.700 0.010 0.000 2.547 213 S HA 0.339 4.814 4.470 0.009 0.000 0.281 213 S C -1.000 173.377 174.600 -0.371 0.000 1.118 213 S CA -1.157 56.953 58.200 -0.150 0.000 0.947 213 S CB 1.380 64.540 63.200 -0.066 0.000 1.053 213 S HN 0.522 nan 8.310 nan 0.000 0.482 214 D N 1.389 121.538 120.400 -0.419 0.000 2.177 214 D HA 0.445 5.090 4.640 0.009 0.000 0.247 214 D C -0.637 175.238 176.300 -0.709 0.000 1.063 214 D CA -0.186 53.550 54.000 -0.440 0.000 0.867 214 D CB 0.635 41.332 40.800 -0.171 0.000 1.168 214 D HN 0.737 nan 8.370 nan 0.000 0.445 215 H N -0.196 118.710 119.070 -0.273 0.000 2.865 215 H HA 0.394 4.955 4.556 0.008 0.000 0.372 215 H C -1.031 174.021 175.328 -0.461 0.000 1.173 215 H CA -0.809 55.146 56.048 -0.154 0.000 1.147 215 H CB 1.742 31.476 29.762 -0.046 0.000 1.805 215 H HN 0.317 nan 8.280 nan 0.000 0.553 216 Y N 1.320 121.757 120.300 0.227 0.000 2.511 216 Y HA 0.232 4.788 4.550 0.010 0.000 0.356 216 Y C -0.734 175.295 175.900 0.215 0.000 1.002 216 Y CA -0.681 57.529 58.100 0.183 0.000 1.127 216 Y CB 0.211 38.752 38.460 0.136 0.000 1.137 216 Y HN 0.363 nan 8.280 nan 0.000 0.652 217 I N 3.646 124.387 120.570 0.285 0.000 2.471 217 I HA 0.194 4.369 4.170 0.009 0.000 0.286 217 I C -2.217 174.153 176.117 0.422 0.000 1.079 217 I CA -3.174 58.318 61.300 0.319 0.000 1.398 217 I CB 0.304 38.403 38.000 0.165 0.000 1.403 217 I HN 0.170 nan 8.210 nan 0.000 0.530 218 P HA 0.187 nan 4.420 nan 0.000 0.269 218 P C -0.663 176.831 177.300 0.324 0.000 1.209 218 P CA -0.148 63.157 63.100 0.342 0.000 0.776 218 P CB 0.661 32.584 31.700 0.371 0.000 0.876 219 K N 1.662 122.165 120.400 0.172 0.000 2.318 219 K HA 0.351 4.677 4.320 0.009 0.000 0.249 219 K C -0.437 176.157 176.600 -0.010 0.000 0.942 219 K CA -0.850 55.438 56.287 0.001 0.000 0.808 219 K CB 1.502 33.938 32.500 -0.108 0.000 1.189 219 K HN 0.388 nan 8.250 nan 0.000 0.428 220 D N 1.471 121.837 120.400 -0.057 0.000 2.371 220 D HA -0.053 4.592 4.640 0.009 0.000 0.242 220 D C 1.109 177.377 176.300 -0.054 0.000 1.218 220 D CA 0.123 54.098 54.000 -0.041 0.000 0.945 220 D CB 0.982 41.751 40.800 -0.052 0.000 1.137 220 D HN 0.589 nan 8.370 nan 0.000 0.464 221 E N 0.470 120.649 120.200 -0.036 0.000 2.160 221 E HA -0.215 4.140 4.350 0.009 0.000 0.195 221 E C 0.844 177.414 176.600 -0.051 0.000 0.991 221 E CA 1.433 57.812 56.400 -0.035 0.000 0.810 221 E CB -0.008 29.678 29.700 -0.023 0.000 0.742 221 E HN 0.445 nan 8.360 nan 0.000 0.466 222 D N -1.746 118.618 120.400 -0.061 0.000 2.349 222 D HA 0.065 4.710 4.640 0.009 0.000 0.224 222 D C 1.319 177.555 176.300 -0.106 0.000 1.029 222 D CA 0.795 54.754 54.000 -0.069 0.000 0.879 222 D CB -0.041 40.724 40.800 -0.058 0.000 0.906 222 D HN 0.278 nan 8.370 nan 0.000 0.528 223 G N -0.150 108.561 108.800 -0.149 0.000 2.175 223 G HA2 -0.263 3.702 3.960 0.009 0.000 0.244 223 G HA3 -0.263 3.702 3.960 0.009 0.000 0.244 223 G C 0.503 175.140 174.900 -0.438 0.000 0.982 223 G CA 0.399 45.351 45.100 -0.248 0.000 0.641 223 G HN 0.777 nan 8.290 nan 0.000 0.527 224 T N -1.093 113.274 114.554 -0.312 0.000 2.882 224 T HA 0.622 4.977 4.350 0.009 0.000 0.287 224 T C 0.112 174.592 174.700 -0.366 0.000 1.014 224 T CA -0.445 61.472 62.100 -0.304 0.000 1.049 224 T CB 1.589 70.394 68.868 -0.105 0.000 1.001 224 T HN 0.280 nan 8.240 nan 0.000 0.525 225 Y N 0.518 120.849 120.300 0.053 0.000 2.320 225 Y HA 0.478 5.034 4.550 0.009 0.000 0.324 225 Y C 0.930 176.843 175.900 0.020 0.000 1.190 225 Y CA -1.233 56.909 58.100 0.071 0.000 1.215 225 Y CB 1.057 39.587 38.460 0.117 0.000 1.221 225 Y HN 0.503 nan 8.280 nan 0.000 0.486 226 M N 3.045 122.748 119.600 0.172 0.000 2.255 226 M HA 0.454 4.939 4.480 0.009 0.000 0.336 226 M C -0.368 175.795 176.300 -0.229 0.000 1.135 226 M CA -0.040 55.204 55.300 -0.093 0.000 1.145 226 M CB 0.956 33.468 32.600 -0.148 0.000 1.473 226 M HN 0.563 nan 8.290 nan 0.000 0.462 227 R N 1.022 121.215 120.500 -0.513 0.000 2.740 227 R HA 0.763 5.109 4.340 0.009 0.000 0.282 227 R C -1.577 174.258 176.300 -0.775 0.000 0.969 227 R CA -0.507 55.344 56.100 -0.415 0.000 0.918 227 R CB 1.864 32.027 30.300 -0.228 0.000 1.175 227 R HN 0.476 nan 8.270 nan 0.000 0.464 228 F N -1.121 118.853 119.950 0.040 0.000 2.620 228 F HA 0.211 4.743 4.527 0.009 0.000 0.320 228 F C 1.338 177.153 175.800 0.026 0.000 1.069 228 F CA -0.805 57.222 58.000 0.045 0.000 0.953 228 F CB 2.022 41.071 39.000 0.082 0.000 1.322 228 F HN 0.548 nan 8.300 nan 0.000 0.479 229 S N -1.289 114.547 115.700 0.227 0.000 2.496 229 S HA 0.177 4.652 4.470 0.009 0.000 0.224 229 S C -0.419 174.252 174.600 0.118 0.000 0.996 229 S CA 0.792 59.065 58.200 0.121 0.000 0.927 229 S CB -0.816 62.438 63.200 0.090 0.000 0.774 229 S HN 0.757 nan 8.310 nan 0.000 0.524 230 D N -1.817 118.681 120.400 0.162 0.000 2.725 230 D HA 0.357 5.002 4.640 0.009 0.000 0.292 230 D C -2.974 173.422 176.300 0.159 0.000 1.288 230 D CA -1.451 52.625 54.000 0.127 0.000 0.784 230 D CB 0.337 41.195 40.800 0.097 0.000 1.308 230 D HN -0.223 nan 8.370 nan 0.000 0.429 231 P HA -0.076 nan 4.420 nan 0.000 0.216 231 P C 1.149 178.695 177.300 0.410 0.000 1.153 231 P CA 1.286 64.536 63.100 0.250 0.000 0.848 231 P CB 0.100 31.859 31.700 0.099 0.000 0.787 232 S N -0.400 115.478 115.700 0.297 0.000 2.368 232 S HA -0.213 4.263 4.470 0.009 0.000 0.225 232 S C 1.942 176.573 174.600 0.052 0.000 1.030 232 S CA 1.174 59.475 58.200 0.169 0.000 0.999 232 S CB -0.877 62.379 63.200 0.094 0.000 0.844 232 S HN 0.322 nan 8.310 nan 0.000 0.459 233 E N 0.635 120.870 120.200 0.060 0.000 2.118 233 E HA -0.152 4.203 4.350 0.009 0.000 0.195 233 E C 1.789 178.253 176.600 -0.226 0.000 0.992 233 E CA 1.171 57.583 56.400 0.020 0.000 0.804 233 E CB -0.295 29.497 29.700 0.153 0.000 0.741 233 E HN 0.529 nan 8.360 nan 0.000 0.458 234 G N -0.720 107.773 108.800 -0.512 0.000 3.088 234 G HA2 -0.157 3.808 3.960 0.009 0.000 0.212 234 G HA3 -0.157 3.808 3.960 0.009 0.000 0.212 234 G C 0.908 175.477 174.900 -0.553 0.000 1.173 234 G CA -0.026 44.278 45.100 -1.328 0.000 0.779 234 G HN 0.293 nan 8.290 nan 0.000 0.540 235 Y N 1.588 121.641 120.300 -0.412 0.000 2.089 235 Y HA -0.170 4.385 4.550 0.009 0.000 0.282 235 Y C 2.551 178.206 175.900 -0.407 0.000 1.139 235 Y CA 2.249 60.026 58.100 -0.539 0.000 1.123 235 Y CB -0.072 37.875 38.460 -0.856 0.000 0.980 235 Y HN 0.373 nan 8.280 nan 0.000 0.493 236 E N -0.271 119.673 120.200 -0.427 0.000 2.085 236 E HA -0.227 4.129 4.350 0.009 0.000 0.194 236 E C 1.831 178.239 176.600 -0.320 0.000 0.994 236 E CA 1.331 57.483 56.400 -0.413 0.000 0.801 236 E CB -0.181 29.416 29.700 -0.172 0.000 0.743 236 E HN 0.569 nan 8.360 nan 0.000 0.453 237 D N 0.385 120.648 120.400 -0.229 0.000 2.144 237 D HA -0.131 4.515 4.640 0.009 0.000 0.200 237 D C 1.917 178.166 176.300 -0.084 0.000 0.978 237 D CA 0.793 54.742 54.000 -0.086 0.000 0.833 237 D CB -0.098 40.743 40.800 0.069 0.000 0.961 237 D HN 0.156 nan 8.370 nan 0.000 0.470 238 M N 0.529 120.032 119.600 -0.162 0.000 2.175 238 M HA -0.147 4.338 4.480 0.009 0.000 0.264 238 M C 2.016 178.249 176.300 -0.111 0.000 1.063 238 M CA 0.961 56.241 55.300 -0.032 0.000 1.119 238 M CB 0.131 32.775 32.600 0.074 0.000 1.377 238 M HN -0.185 nan 8.290 nan 0.000 0.415 239 V N 0.834 120.532 119.914 -0.360 0.000 2.392 239 V HA -0.294 3.831 4.120 0.009 0.000 0.249 239 V C 2.632 178.620 176.094 -0.178 0.000 1.059 239 V CA 1.979 64.071 62.300 -0.346 0.000 1.051 239 V CB -1.428 30.063 31.823 -0.553 0.000 0.658 239 V HN 0.659 nan 8.190 nan 0.000 0.455 240 A N -0.338 122.403 122.820 -0.132 0.000 1.933 240 A HA -0.150 4.175 4.320 0.009 0.000 0.218 240 A C 2.368 179.952 177.584 -0.000 0.000 1.175 240 A CA 2.084 54.087 52.037 -0.058 0.000 0.628 240 A CB -0.583 18.397 19.000 -0.033 0.000 0.814 240 A HN 0.365 nan 8.150 nan 0.000 0.444 241 V N -0.183 119.760 119.914 0.049 0.000 2.307 241 V HA -0.308 3.817 4.120 0.009 0.000 0.245 241 V C 2.601 178.779 176.094 0.139 0.000 1.045 241 V CA 2.162 64.549 62.300 0.145 0.000 1.024 241 V CB -0.824 31.150 31.823 0.251 0.000 0.651 241 V HN 0.569 nan 8.190 nan 0.000 0.449 242 M N 0.023 119.612 119.600 -0.018 0.000 2.106 242 M HA -0.253 4.232 4.480 0.009 0.000 0.259 242 M C 1.895 178.086 176.300 -0.181 0.000 1.068 242 M CA 2.004 57.099 55.300 -0.342 0.000 1.100 242 M CB -0.709 31.679 32.600 -0.353 0.000 1.351 242 M HN 0.283 nan 8.290 nan 0.000 0.404 243 D N -0.214 120.132 120.400 -0.091 0.000 2.263 243 D HA -0.114 4.531 4.640 0.009 0.000 0.208 243 D C 2.073 178.365 176.300 -0.013 0.000 0.971 243 D CA 1.815 55.783 54.000 -0.054 0.000 0.867 243 D CB -0.353 40.419 40.800 -0.046 0.000 0.929 243 D HN 0.501 nan 8.370 nan 0.000 0.492 244 T N -2.017 112.552 114.554 0.025 0.000 3.088 244 T HA 0.024 4.379 4.350 0.009 0.000 0.259 244 T C 1.590 176.337 174.700 0.079 0.000 1.122 244 T CA 0.049 62.182 62.100 0.054 0.000 1.095 244 T CB -0.109 68.806 68.868 0.078 0.000 0.930 244 T HN 0.249 nan 8.240 nan 0.000 0.508 245 L N -1.019 120.259 121.223 0.093 0.000 4.625 245 L HA -0.141 4.204 4.340 0.009 0.000 0.428 245 L C -0.183 176.842 176.870 0.257 0.000 1.129 245 L CA 0.349 55.274 54.840 0.142 0.000 0.978 245 L CB -1.889 40.212 42.059 0.071 0.000 2.043 245 L HN 0.452 nan 8.230 nan 0.000 0.847 246 I N 1.016 121.744 120.570 0.263 0.000 2.307 246 I HA 0.315 4.490 4.170 0.009 0.000 0.289 246 I C -1.894 174.275 176.117 0.087 0.000 1.021 246 I CA -1.762 59.629 61.300 0.152 0.000 1.224 246 I CB 1.058 39.109 38.000 0.085 0.000 1.376 246 I HN -0.245 nan 8.210 nan 0.000 0.470 247 P HA 0.089 nan 4.420 nan 0.000 0.271 247 P C 0.604 177.718 177.300 -0.310 0.000 1.218 247 P CA -0.250 62.466 63.100 -0.639 0.000 0.780 247 P CB 0.912 32.274 31.700 -0.564 0.000 0.901 248 S N 1.125 116.663 115.700 -0.270 0.000 2.395 248 S HA -0.045 4.430 4.470 0.009 0.000 0.225 248 S C 0.245 174.450 174.600 -0.659 0.000 1.027 248 S CA 0.864 58.926 58.200 -0.230 0.000 0.965 248 S CB -0.760 62.450 63.200 0.017 0.000 0.812 248 S HN 0.557 nan 8.310 nan 0.000 0.482 249 H N -0.563 118.398 119.070 -0.182 0.000 2.851 249 H HA 0.714 5.274 4.556 0.008 0.000 0.372 249 H C -1.270 173.963 175.328 -0.159 0.000 1.158 249 H CA -0.738 55.221 56.048 -0.149 0.000 1.159 249 H CB 1.640 31.321 29.762 -0.135 0.000 1.757 249 H HN 0.130 nan 8.280 nan 0.000 0.546 250 I N 3.029 123.558 120.570 -0.069 0.000 2.497 250 I HA 0.398 4.573 4.170 0.009 0.000 0.284 250 I C -0.856 175.163 176.117 -0.164 0.000 1.060 250 I CA -0.920 60.303 61.300 -0.128 0.000 1.071 250 I CB 1.480 39.386 38.000 -0.157 0.000 1.216 250 I HN 0.360 nan 8.210 nan 0.000 0.442 251 V N 1.902 121.750 119.914 -0.109 0.000 3.040 251 V HA 0.657 4.782 4.120 0.009 0.000 0.312 251 V C -1.202 174.860 176.094 -0.053 0.000 1.115 251 V CA -0.745 61.463 62.300 -0.153 0.000 0.998 251 V CB 2.414 34.223 31.823 -0.022 0.000 1.042 251 V HN 0.340 nan 8.190 nan 0.000 0.433 252 F N 1.309 121.223 119.950 -0.060 0.000 2.443 252 F HA 0.594 5.125 4.527 0.007 0.000 0.335 252 F C 1.248 176.973 175.800 -0.124 0.000 1.104 252 F CA -0.880 57.051 58.000 -0.116 0.000 1.013 252 F CB 0.771 39.701 39.000 -0.116 0.000 1.136 252 F HN 0.910 nan 8.300 nan 0.000 0.470 253 N N 1.351 120.070 118.700 0.030 0.000 2.714 253 N HA -0.240 4.505 4.740 0.009 0.000 0.250 253 N C 1.052 176.553 175.510 -0.015 0.000 1.117 253 N CA 0.729 53.758 53.050 -0.036 0.000 0.719 253 N CB -0.648 37.812 38.487 -0.046 0.000 1.081 253 N HN 1.171 nan 8.380 nan 0.000 0.557 254 G N -1.930 106.873 108.800 0.005 0.000 2.179 254 G HA2 -0.066 3.899 3.960 0.009 0.000 0.260 254 G HA3 -0.066 3.899 3.960 0.009 0.000 0.260 254 G C -0.030 174.822 174.900 -0.080 0.000 0.977 254 G CA 0.746 45.833 45.100 -0.022 0.000 0.641 254 G HN 1.277 nan 8.290 nan 0.000 0.533 255 A N -1.342 121.436 122.820 -0.070 0.000 2.604 255 A HA 0.770 5.095 4.320 0.009 0.000 0.295 255 A C -0.233 177.290 177.584 -0.102 0.000 1.067 255 A CA 0.079 52.045 52.037 -0.117 0.000 0.683 255 A CB 1.247 20.175 19.000 -0.120 0.000 1.281 255 A HN 1.388 nan 8.150 nan 0.000 0.407 256 V N 1.503 121.346 119.914 -0.119 0.000 2.599 256 V HA 0.415 4.541 4.120 0.009 0.000 0.300 256 V C 1.657 177.691 176.094 -0.099 0.000 1.034 256 V CA 1.954 64.191 62.300 -0.105 0.000 1.115 256 V CB 0.496 32.272 31.823 -0.078 0.000 0.934 256 V HN 2.416 nan 8.190 nan 0.000 0.485 257 G N 3.953 112.690 108.800 -0.105 0.000 2.168 257 G HA2 -0.264 3.701 3.960 0.009 0.000 0.263 257 G HA3 -0.264 3.701 3.960 0.009 0.000 0.263 257 G C 1.019 175.876 174.900 -0.071 0.000 0.977 257 G CA 0.592 45.634 45.100 -0.098 0.000 0.659 257 G HN 1.354 nan 8.290 nan 0.000 0.533 258 A N -0.432 122.355 122.820 -0.055 0.000 1.940 258 A HA 0.274 4.599 4.320 0.009 0.000 0.219 258 A C 1.938 179.508 177.584 -0.023 0.000 1.176 258 A CA 1.724 53.742 52.037 -0.032 0.000 0.631 258 A CB -0.173 18.814 19.000 -0.022 0.000 0.814 258 A HN 1.000 nan 8.150 nan 0.000 0.446 259 L N 0.552 121.760 121.223 -0.025 0.000 3.062 259 L HA 0.204 4.549 4.340 0.009 0.000 0.255 259 L C 0.323 177.158 176.870 -0.059 0.000 1.274 259 L CA -0.028 54.792 54.840 -0.033 0.000 1.047 259 L CB 0.022 42.059 42.059 -0.038 0.000 1.402 259 L HN 0.422 nan 8.230 nan 0.000 0.550 260 T N -4.139 110.353 114.554 -0.103 0.000 2.930 260 T HA 0.782 5.137 4.350 0.009 0.000 0.290 260 T C 0.816 175.514 174.700 -0.004 0.000 1.052 260 T CA 0.090 62.082 62.100 -0.179 0.000 1.017 260 T CB 2.571 71.161 68.868 -0.463 0.000 1.137 260 T HN 0.278 nan 8.240 nan 0.000 0.511 261 G N 1.568 110.440 108.800 0.121 0.000 2.629 261 G HA2 -0.336 3.629 3.960 0.009 0.000 0.313 261 G HA3 -0.336 3.629 3.960 0.009 0.000 0.313 261 G C 0.799 175.744 174.900 0.076 0.000 1.217 261 G CA 0.656 45.818 45.100 0.104 0.000 0.994 261 G HN 0.911 nan 8.290 nan 0.000 0.549 262 E N 1.304 121.534 120.200 0.049 0.000 2.265 262 E HA 0.047 4.402 4.350 0.009 0.000 0.196 262 E C 2.316 178.946 176.600 0.051 0.000 0.996 262 E CA 0.823 57.251 56.400 0.046 0.000 0.832 262 E CB -0.275 29.446 29.700 0.034 0.000 0.756 262 E HN 0.648 nan 8.360 nan 0.000 0.491 263 G N 0.924 109.749 108.800 0.042 0.000 3.284 263 G HA2 0.318 4.283 3.960 0.009 0.000 0.236 263 G HA3 0.318 4.283 3.960 0.009 0.000 0.236 263 G C 0.422 175.343 174.900 0.036 0.000 1.158 263 G CA 0.103 45.230 45.100 0.044 0.000 0.774 263 G HN 0.205 nan 8.290 nan 0.000 0.545 264 A N 0.374 123.228 122.820 0.057 0.000 2.531 264 A HA 0.465 4.790 4.320 0.009 0.000 0.236 264 A C 0.561 178.157 177.584 0.021 0.000 1.062 264 A CA -0.049 52.029 52.037 0.069 0.000 0.760 264 A CB 0.245 19.323 19.000 0.130 0.000 0.995 264 A HN 0.341 nan 8.150 nan 0.000 0.501 265 L N 1.933 123.118 121.223 -0.063 0.000 2.452 265 L HA 0.297 4.642 4.340 0.009 0.000 0.267 265 L C 0.494 177.344 176.870 -0.032 0.000 1.188 265 L CA -0.160 54.557 54.840 -0.205 0.000 0.821 265 L CB 0.312 42.044 42.059 -0.546 0.000 1.102 265 L HN 0.640 nan 8.230 nan 0.000 0.470 266 K N 1.587 122.031 120.400 0.073 0.000 2.328 266 K HA 0.911 5.237 4.320 0.009 0.000 0.246 266 K C -0.921 175.740 176.600 0.102 0.000 0.955 266 K CA -0.696 55.643 56.287 0.088 0.000 0.817 266 K CB 2.491 35.057 32.500 0.110 0.000 1.208 266 K HN 0.708 nan 8.250 nan 0.000 0.432 267 A N 1.200 124.000 122.820 -0.033 0.000 2.564 267 A HA 0.608 4.933 4.320 0.009 0.000 0.291 267 A C -1.535 175.988 177.584 -0.101 0.000 1.102 267 A CA -0.849 51.131 52.037 -0.095 0.000 0.660 267 A CB 1.407 20.208 19.000 -0.331 0.000 1.283 267 A HN 0.547 nan 8.150 nan 0.000 0.430 268 K N 0.157 120.525 120.400 -0.054 0.000 2.340 268 K HA 0.621 4.947 4.320 0.009 0.000 0.244 268 K C -0.816 175.810 176.600 0.043 0.000 0.973 268 K CA -0.902 55.386 56.287 0.001 0.000 0.828 268 K CB 2.309 34.826 32.500 0.028 0.000 1.226 268 K HN 0.427 nan 8.250 nan 0.000 0.437 269 V N 1.550 121.514 119.914 0.084 0.000 2.694 269 V HA 0.052 4.178 4.120 0.009 0.000 0.306 269 V C 1.371 177.521 176.094 0.094 0.000 1.054 269 V CA 2.025 64.402 62.300 0.129 0.000 1.161 269 V CB 0.352 32.246 31.823 0.119 0.000 0.916 269 V HN 1.175 nan 8.190 nan 0.000 0.490 270 G N 3.877 112.734 108.800 0.095 0.000 2.234 270 G HA2 -0.190 3.776 3.960 0.009 0.000 0.235 270 G HA3 -0.190 3.776 3.960 0.009 0.000 0.235 270 G C -0.016 174.916 174.900 0.054 0.000 0.997 270 G CA 0.026 45.154 45.100 0.046 0.000 0.623 270 G HN 0.670 nan 8.290 nan 0.000 0.514 271 D N 1.537 122.003 120.400 0.110 0.000 2.424 271 D HA 0.299 4.944 4.640 0.009 0.000 0.244 271 D C 0.264 176.639 176.300 0.126 0.000 1.134 271 D CA 0.132 54.202 54.000 0.116 0.000 0.881 271 D CB 0.384 41.270 40.800 0.144 0.000 1.191 271 D HN 0.233 nan 8.370 nan 0.000 0.445 272 N N 1.436 120.179 118.700 0.072 0.000 2.439 272 N HA 0.210 4.956 4.740 0.009 0.000 0.249 272 N C -0.959 174.597 175.510 0.077 0.000 1.003 272 N CA -0.297 52.787 53.050 0.056 0.000 0.942 272 N CB 1.511 40.031 38.487 0.055 0.000 1.115 272 N HN 0.065 nan 8.380 nan 0.000 0.505 273 V N 3.260 123.213 119.914 0.066 0.000 2.459 273 V HA 0.318 4.444 4.120 0.009 0.000 0.295 273 V C -0.007 175.972 176.094 -0.191 0.000 1.029 273 V CA -0.868 61.361 62.300 -0.118 0.000 0.874 273 V CB 1.934 33.691 31.823 -0.110 0.000 0.985 273 V HN 0.421 nan 8.190 nan 0.000 0.438 274 L N 5.882 126.901 121.223 -0.340 0.000 2.255 274 L HA 0.553 4.898 4.340 0.009 0.000 0.289 274 L C -0.794 175.893 176.870 -0.306 0.000 1.046 274 L CA 0.278 54.959 54.840 -0.265 0.000 0.816 274 L CB 0.333 42.072 42.059 -0.533 0.000 1.197 274 L HN 0.464 nan 8.230 nan 0.000 0.427 275 F N 5.229 125.223 119.950 0.073 0.000 2.375 275 F HA 0.356 4.887 4.527 0.006 0.000 0.362 275 F C 0.222 176.115 175.800 0.155 0.000 1.129 275 F CA -0.481 57.575 58.000 0.094 0.000 1.154 275 F CB 0.946 40.056 39.000 0.184 0.000 1.205 275 F HN 0.101 nan 8.300 nan 0.000 0.513 276 V N 3.742 123.792 119.914 0.226 0.000 2.407 276 V HA 0.186 4.312 4.120 0.009 0.000 0.278 276 V C -0.520 175.782 176.094 0.347 0.000 1.037 276 V CA -0.604 61.837 62.300 0.234 0.000 0.900 276 V CB 1.033 32.906 31.823 0.084 0.000 0.983 276 V HN 0.666 nan 8.190 nan 0.000 0.459 277 H N 3.234 122.463 119.070 0.264 0.000 2.646 277 H HA 0.594 5.155 4.556 0.008 0.000 0.328 277 H C -0.011 175.428 175.328 0.185 0.000 0.998 277 H CA -0.283 55.905 56.048 0.233 0.000 1.225 277 H CB 1.198 31.142 29.762 0.303 0.000 1.457 277 H HN 0.770 nan 8.280 nan 0.000 0.505 278 S N 4.414 120.286 115.700 0.286 0.000 2.578 278 S HA 0.434 4.909 4.470 0.009 0.000 0.301 278 S C -0.656 174.061 174.600 0.195 0.000 1.091 278 S CA -0.982 57.355 58.200 0.229 0.000 1.032 278 S CB 2.303 65.625 63.200 0.204 0.000 1.064 278 S HN 0.649 nan 8.310 nan 0.000 0.508 279 Q N 1.407 121.279 119.800 0.121 0.000 2.526 279 Q HA 0.327 4.672 4.340 0.009 0.000 0.238 279 Q C -2.505 173.504 176.000 0.015 0.000 0.866 279 Q CA -1.663 54.183 55.803 0.071 0.000 0.801 279 Q CB 2.348 31.128 28.738 0.070 0.000 1.380 279 Q HN 0.575 nan 8.270 nan 0.000 0.446 280 P HA -0.028 nan 4.420 nan 0.000 0.233 280 P C 0.430 177.685 177.300 -0.074 0.000 1.167 280 P CA 0.886 63.947 63.100 -0.064 0.000 0.770 280 P CB 0.684 32.324 31.700 -0.099 0.000 0.837 281 N N -1.234 117.444 118.700 -0.036 0.000 2.075 281 N HA 0.066 4.811 4.740 0.009 0.000 0.226 281 N C 0.100 175.616 175.510 0.011 0.000 1.343 281 N CA -0.105 52.933 53.050 -0.020 0.000 0.881 281 N CB 1.559 40.044 38.487 -0.002 0.000 1.100 281 N HN -0.027 nan 8.380 nan 0.000 0.495 282 R N 0.847 121.349 120.500 0.004 0.000 2.643 282 R HA 0.191 4.536 4.340 0.009 0.000 0.269 282 R C -1.569 174.706 176.300 -0.041 0.000 1.037 282 R CA -0.526 55.580 56.100 0.011 0.000 0.894 282 R CB 1.454 31.779 30.300 0.041 0.000 1.238 282 R HN -0.054 nan 8.270 nan 0.000 0.459 283 D N 0.980 121.343 120.400 -0.062 0.000 2.378 283 D HA 0.133 4.778 4.640 0.009 0.000 0.238 283 D C -0.408 175.782 176.300 -0.182 0.000 1.180 283 D CA 0.508 54.374 54.000 -0.224 0.000 0.895 283 D CB 1.539 42.253 40.800 -0.142 0.000 1.192 283 D HN 0.331 nan 8.370 nan 0.000 0.438 284 S N -0.519 114.976 115.700 -0.341 0.000 2.618 284 S HA 0.606 5.082 4.470 0.009 0.000 0.277 284 S C -1.379 173.057 174.600 -0.273 0.000 1.138 284 S CA -1.003 57.073 58.200 -0.207 0.000 0.844 284 S CB 1.260 64.383 63.200 -0.127 0.000 1.127 284 S HN 0.504 nan 8.310 nan 0.000 0.474 285 R N 1.561 121.962 120.500 -0.165 0.000 2.629 285 R HA 0.413 4.758 4.340 0.009 0.000 0.275 285 R C -3.278 172.784 176.300 -0.396 0.000 1.719 285 R CA -1.727 54.283 56.100 -0.151 0.000 1.472 285 R CB 0.612 30.939 30.300 0.044 0.000 1.237 285 R HN 0.272 nan 8.270 nan 0.000 0.589 286 P HA 0.050 nan 4.420 nan 0.000 0.271 286 P C -1.065 175.418 177.300 -1.362 0.000 1.218 286 P CA 0.118 62.573 63.100 -1.074 0.000 0.780 286 P CB 0.500 31.472 31.700 -1.213 0.000 0.901 287 H N 1.455 119.816 119.070 -1.181 0.000 3.029 287 H HA 0.544 5.106 4.556 0.009 0.000 0.358 287 H C -1.990 172.964 175.328 -0.623 0.000 1.129 287 H CA -0.877 54.652 56.048 -0.865 0.000 1.230 287 H CB 0.744 30.286 29.762 -0.367 0.000 1.827 287 H HN 0.177 nan 8.280 nan 0.000 0.530 288 L N 6.285 126.953 121.223 -0.925 0.000 2.264 288 L HA 0.440 4.786 4.340 0.009 0.000 0.287 288 L C -0.913 175.508 176.870 -0.748 0.000 1.039 288 L CA -0.300 54.200 54.840 -0.566 0.000 0.829 288 L CB 0.176 42.021 42.059 -0.357 0.000 1.211 288 L HN 0.665 nan 8.230 nan 0.000 0.427 289 I N 6.611 126.965 120.570 -0.361 0.000 2.581 289 I HA 0.196 4.371 4.170 0.009 0.000 0.285 289 I C 1.432 177.552 176.117 0.005 0.000 1.129 289 I CA 0.991 62.242 61.300 -0.083 0.000 1.397 289 I CB 0.015 38.075 38.000 0.100 0.000 1.399 289 I HN 0.947 nan 8.210 nan 0.000 0.537 290 G N 4.213 112.994 108.800 -0.032 0.000 2.195 290 G HA2 -0.169 3.796 3.960 0.009 0.000 0.246 290 G HA3 -0.169 3.796 3.960 0.009 0.000 0.246 290 G C 0.313 175.274 174.900 0.103 0.000 0.984 290 G CA -0.150 44.954 45.100 0.007 0.000 0.633 290 G HN 0.979 nan 8.290 nan 0.000 0.525 291 G N -1.545 107.151 108.800 -0.173 0.000 3.251 291 G HA2 0.784 4.749 3.960 0.009 0.000 0.248 291 G HA3 0.784 4.749 3.960 0.009 0.000 0.248 291 G C -0.910 173.357 174.900 -1.055 0.000 1.320 291 G CA -0.218 44.536 45.100 -0.576 0.000 0.982 291 G HN 0.614 nan 8.290 nan 0.000 0.575 292 H N -2.654 115.941 119.070 -0.791 0.000 2.960 292 H HA 0.545 5.106 4.556 0.009 0.000 0.323 292 H C -0.089 175.081 175.328 -0.262 0.000 1.326 292 H CA -0.140 55.748 56.048 -0.266 0.000 1.124 292 H CB 1.788 31.529 29.762 -0.035 0.000 1.853 292 H HN 0.805 nan 8.280 nan 0.000 0.536 293 G N 0.229 109.065 108.800 0.061 0.000 2.428 293 G HA2 0.158 4.123 3.960 0.009 0.000 0.320 293 G HA3 0.158 4.123 3.960 0.009 0.000 0.320 293 G C -0.244 174.608 174.900 -0.079 0.000 1.098 293 G CA -0.371 44.553 45.100 -0.294 0.000 0.984 293 G HN 0.574 nan 8.290 nan 0.000 0.444 294 D N 1.596 122.031 120.400 0.058 0.000 2.097 294 D HA -0.043 4.603 4.640 0.009 0.000 0.197 294 D C 0.930 177.155 176.300 -0.126 0.000 0.984 294 D CA 1.255 55.268 54.000 0.021 0.000 0.826 294 D CB 0.252 41.084 40.800 0.052 0.000 0.973 294 D HN 0.289 nan 8.370 nan 0.000 0.460 295 L N 0.337 121.444 121.223 -0.193 0.000 2.438 295 L HA 0.442 4.787 4.340 0.009 0.000 0.270 295 L C -1.150 175.413 176.870 -0.513 0.000 0.972 295 L CA -0.676 53.925 54.840 -0.399 0.000 0.831 295 L CB 3.127 44.942 42.059 -0.407 0.000 1.273 295 L HN -0.353 nan 8.230 nan 0.000 0.405 296 V N 1.250 120.783 119.914 -0.636 0.000 2.686 296 V HA 0.392 4.518 4.120 0.009 0.000 0.306 296 V C -1.059 174.772 176.094 -0.439 0.000 1.065 296 V CA -0.495 61.502 62.300 -0.506 0.000 0.894 296 V CB 2.591 34.065 31.823 -0.581 0.000 1.004 296 V HN 0.669 nan 8.190 nan 0.000 0.424 297 W N 4.293 125.555 121.300 -0.064 0.000 2.296 297 W HA 0.306 4.971 4.660 0.008 0.000 0.333 297 W C 1.250 177.758 176.519 -0.019 0.000 0.931 297 W CA -0.374 56.969 57.345 -0.004 0.000 1.538 297 W CB 1.097 30.597 29.460 0.067 0.000 1.417 297 W HN 0.978 nan 8.180 nan 0.000 0.380 298 E N -0.258 120.035 120.200 0.155 0.000 2.150 298 E HA -0.174 4.181 4.350 0.009 0.000 0.193 298 E C 1.568 178.259 176.600 0.152 0.000 0.985 298 E CA 1.795 58.313 56.400 0.197 0.000 0.814 298 E CB -0.214 29.646 29.700 0.267 0.000 0.752 298 E HN 0.164 nan 8.360 nan 0.000 0.466 299 T N -2.824 111.801 114.554 0.118 0.000 3.148 299 T HA 0.273 4.628 4.350 0.009 0.000 0.253 299 T C 1.536 176.201 174.700 -0.058 0.000 1.134 299 T CA 0.240 62.368 62.100 0.047 0.000 1.051 299 T CB 0.151 69.050 68.868 0.053 0.000 0.959 299 T HN 0.461 nan 8.240 nan 0.000 0.525 300 G N 1.616 110.390 108.800 -0.044 0.000 2.153 300 G HA2 -0.221 3.744 3.960 0.009 0.000 0.252 300 G HA3 -0.221 3.744 3.960 0.009 0.000 0.252 300 G C -0.167 174.307 174.900 -0.711 0.000 0.994 300 G CA -0.077 44.843 45.100 -0.301 0.000 0.698 300 G HN 0.549 nan 8.290 nan 0.000 0.521 301 K N -0.008 120.112 120.400 -0.468 0.000 2.425 301 K HA 0.518 4.844 4.320 0.009 0.000 0.259 301 K C 0.597 177.012 176.600 -0.308 0.000 0.978 301 K CA -1.277 54.699 56.287 -0.520 0.000 0.883 301 K CB 0.673 33.026 32.500 -0.244 0.000 1.110 301 K HN -0.014 nan 8.250 nan 0.000 0.436 302 F N 0.878 120.589 119.950 -0.397 0.000 2.408 302 F HA -0.106 4.426 4.527 0.009 0.000 0.300 302 F C 1.812 177.488 175.800 -0.207 0.000 1.090 302 F CA 0.984 58.634 58.000 -0.582 0.000 1.427 302 F CB -0.321 38.250 39.000 -0.714 0.000 1.070 302 F HN 0.541 nan 8.300 nan 0.000 0.549 303 H N -0.784 118.405 119.070 0.198 0.000 2.551 303 H HA 0.119 4.680 4.556 0.009 0.000 0.266 303 H C 0.431 175.894 175.328 0.226 0.000 0.977 303 H CA 0.155 56.322 56.048 0.198 0.000 1.163 303 H CB -0.268 29.575 29.762 0.135 0.000 1.381 303 H HN 0.134 nan 8.280 nan 0.000 0.581 304 N N 1.029 119.944 118.700 0.358 0.000 2.530 304 N HA 0.208 4.953 4.740 0.009 0.000 0.277 304 N C 0.126 175.856 175.510 0.367 0.000 1.168 304 N CA -0.112 53.121 53.050 0.305 0.000 0.979 304 N CB 1.367 40.008 38.487 0.256 0.000 1.141 304 N HN 0.120 nan 8.380 nan 0.000 0.459 305 A N 2.871 125.822 122.820 0.220 0.000 2.511 305 A HA 0.226 4.551 4.320 0.009 0.000 0.242 305 A C -1.872 175.683 177.584 -0.047 0.000 1.069 305 A CA -0.629 51.492 52.037 0.139 0.000 0.763 305 A CB -0.382 18.678 19.000 0.101 0.000 1.001 305 A HN 0.455 nan 8.150 nan 0.000 0.498 306 P HA 0.321 nan 4.420 nan 0.000 0.279 306 P C -0.512 176.520 177.300 -0.448 0.000 1.252 306 P CA -0.428 62.197 63.100 -0.791 0.000 0.811 306 P CB 1.026 31.774 31.700 -1.587 0.000 1.035 307 E N 0.941 120.903 120.200 -0.396 0.000 2.248 307 E HA 0.378 4.733 4.350 0.009 0.000 0.272 307 E C -0.357 176.044 176.600 -0.331 0.000 1.008 307 E CA -0.595 55.631 56.400 -0.289 0.000 0.856 307 E CB 1.021 30.616 29.700 -0.174 0.000 1.120 307 E HN 0.288 nan 8.360 nan 0.000 0.397 308 R N 1.001 121.330 120.500 -0.284 0.000 2.832 308 R HA 0.257 4.602 4.340 0.009 0.000 0.271 308 R C -0.821 175.392 176.300 -0.145 0.000 0.996 308 R CA -0.570 55.383 56.100 -0.244 0.000 0.977 308 R CB 0.688 30.819 30.300 -0.283 0.000 1.168 308 R HN 0.449 nan 8.270 nan 0.000 0.482 309 D N 0.129 120.468 120.400 -0.103 0.000 2.981 309 D HA -0.170 4.476 4.640 0.009 0.000 0.223 309 D C -0.566 175.756 176.300 0.038 0.000 1.151 309 D CA 0.741 54.703 54.000 -0.062 0.000 0.827 309 D CB -1.139 39.595 40.800 -0.110 0.000 1.101 309 D HN 0.308 nan 8.370 nan 0.000 0.426 310 L N 0.787 122.051 121.223 0.067 0.000 2.452 310 L HA 0.094 4.439 4.340 0.009 0.000 0.267 310 L C 2.230 179.312 176.870 0.354 0.000 1.188 310 L CA 0.149 55.101 54.840 0.187 0.000 0.821 310 L CB 0.495 42.690 42.059 0.227 0.000 1.102 310 L HN 0.104 nan 8.230 nan 0.000 0.470 311 E N 0.059 120.445 120.200 0.310 0.000 2.127 311 E HA 0.060 4.415 4.350 0.009 0.000 0.191 311 E C -0.201 176.580 176.600 0.301 0.000 0.964 311 E CA 0.390 56.969 56.400 0.298 0.000 0.832 311 E CB 0.437 30.230 29.700 0.154 0.000 0.790 311 E HN 0.607 nan 8.360 nan 0.000 0.465 312 T N 0.582 115.257 114.554 0.202 0.000 2.956 312 T HA 0.435 4.790 4.350 0.009 0.000 0.312 312 T C -1.636 173.145 174.700 0.134 0.000 1.151 312 T CA -0.881 61.174 62.100 -0.074 0.000 1.024 312 T CB 1.184 69.920 68.868 -0.219 0.000 1.140 312 T HN 0.395 nan 8.240 nan 0.000 0.473 313 W N 1.514 122.821 121.300 0.011 0.000 3.349 313 W HA 0.895 5.560 4.660 0.007 0.000 0.325 313 W C -1.705 174.893 176.519 0.131 0.000 1.198 313 W CA -1.380 55.997 57.345 0.053 0.000 0.985 313 W CB 0.678 30.161 29.460 0.037 0.000 1.556 313 W HN 0.515 nan 8.180 nan 0.000 0.610 314 F N 2.263 122.300 119.950 0.145 0.000 2.557 314 F HA 0.544 5.076 4.527 0.008 0.000 0.316 314 F C -1.201 174.635 175.800 0.060 0.000 1.141 314 F CA -1.843 56.167 58.000 0.017 0.000 0.922 314 F CB 1.082 40.095 39.000 0.023 0.000 1.194 314 F HN 0.129 nan 8.300 nan 0.000 0.443 315 I N 6.126 126.392 120.570 -0.506 0.000 2.328 315 I HA 0.356 4.532 4.170 0.009 0.000 0.287 315 I C 0.131 175.852 176.117 -0.660 0.000 1.012 315 I CA -0.610 60.462 61.300 -0.380 0.000 1.195 315 I CB 1.160 39.021 38.000 -0.233 0.000 1.350 315 I HN 0.542 nan 8.210 nan 0.000 0.464 316 R N 3.347 123.587 120.500 -0.434 0.000 2.537 316 R HA 0.297 4.642 4.340 0.009 0.000 0.280 316 R C 0.859 177.062 176.300 -0.162 0.000 1.058 316 R CA -0.119 55.795 56.100 -0.311 0.000 1.057 316 R CB 0.380 30.656 30.300 -0.041 0.000 0.973 316 R HN 0.814 nan 8.270 nan 0.000 0.438 317 G N 0.753 109.480 108.800 -0.122 0.000 2.272 317 G HA2 0.319 4.285 3.960 0.009 0.000 0.247 317 G HA3 0.319 4.285 3.960 0.009 0.000 0.247 317 G C 0.817 175.725 174.900 0.014 0.000 1.272 317 G CA 0.268 45.343 45.100 -0.041 0.000 0.921 317 G HN 0.813 nan 8.290 nan 0.000 0.495 318 G N 0.994 109.817 108.800 0.039 0.000 2.131 318 G HA2 0.119 4.085 3.960 0.009 0.000 0.201 318 G HA3 0.119 4.085 3.960 0.009 0.000 0.201 318 G C 0.327 175.352 174.900 0.208 0.000 1.000 318 G CA 0.691 45.878 45.100 0.143 0.000 0.680 318 G HN 2.166 nan 8.290 nan 0.000 0.514 319 T N -3.321 111.291 114.554 0.096 0.000 2.762 319 T HA 0.935 5.290 4.350 0.009 0.000 0.301 319 T C -0.490 174.232 174.700 0.038 0.000 1.299 319 T CA 0.217 62.368 62.100 0.084 0.000 1.005 319 T CB 1.952 70.840 68.868 0.033 0.000 1.377 319 T HN 1.899 nan 8.240 nan 0.000 0.504 320 A N -0.146 122.670 122.820 -0.005 0.000 2.386 320 A HA 0.967 5.292 4.320 0.009 0.000 0.311 320 A C 0.177 177.743 177.584 -0.030 0.000 1.068 320 A CA -0.368 51.675 52.037 0.010 0.000 0.743 320 A CB 1.357 20.340 19.000 -0.029 0.000 1.258 320 A HN 1.500 nan 8.150 nan 0.000 0.429 321 G N -0.526 108.326 108.800 0.087 0.000 2.685 321 G HA2 0.863 4.828 3.960 0.009 0.000 0.298 321 G HA3 0.863 4.828 3.960 0.009 0.000 0.298 321 G C -0.679 174.347 174.900 0.210 0.000 1.277 321 G CA -0.173 45.002 45.100 0.124 0.000 0.986 321 G HN 1.823 nan 8.290 nan 0.000 0.487 322 A N -1.264 121.715 122.820 0.266 0.000 2.520 322 A HA 0.919 5.245 4.320 0.009 0.000 0.298 322 A C -0.626 177.141 177.584 0.306 0.000 1.051 322 A CA -0.035 52.201 52.037 0.331 0.000 0.690 322 A CB 1.662 20.892 19.000 0.383 0.000 1.281 322 A HN 2.189 nan 8.150 nan 0.000 0.402 323 A N 1.185 124.140 122.820 0.225 0.000 2.398 323 A HA 0.691 5.016 4.320 0.009 0.000 0.301 323 A C -1.410 176.285 177.584 0.184 0.000 1.041 323 A CA -0.401 51.615 52.037 -0.036 0.000 0.711 323 A CB 1.140 19.764 19.000 -0.627 0.000 1.240 323 A HN 1.665 nan 8.150 nan 0.000 0.420 324 L N 2.328 123.636 121.223 0.141 0.000 2.309 324 L HA 0.772 5.118 4.340 0.009 0.000 0.282 324 L C -1.256 175.734 176.870 0.200 0.000 1.036 324 L CA -0.331 54.623 54.840 0.191 0.000 0.806 324 L CB 1.176 43.357 42.059 0.203 0.000 1.220 324 L HN 0.670 nan 8.230 nan 0.000 0.429 325 Y N 4.169 124.504 120.300 0.057 0.000 2.457 325 Y HA 0.425 4.979 4.550 0.006 0.000 0.343 325 Y C -1.020 174.804 175.900 -0.128 0.000 0.994 325 Y CA -1.177 56.885 58.100 -0.062 0.000 1.031 325 Y CB 1.386 39.765 38.460 -0.135 0.000 1.246 325 Y HN 0.662 nan 8.280 nan 0.000 0.449 326 K N 6.237 126.170 120.400 -0.779 0.000 2.253 326 K HA 0.368 4.694 4.320 0.009 0.000 0.277 326 K C -1.392 174.582 176.600 -1.044 0.000 1.053 326 K CA -0.423 55.499 56.287 -0.609 0.000 0.892 326 K CB 0.343 32.646 32.500 -0.329 0.000 1.102 326 K HN 0.578 nan 8.250 nan 0.000 0.469 327 F N 4.614 124.289 119.950 -0.459 0.000 2.538 327 F HA 0.046 4.582 4.527 0.016 0.000 0.371 327 F C 1.161 176.874 175.800 -0.145 0.000 1.087 327 F CA 0.111 57.948 58.000 -0.273 0.000 1.250 327 F CB 0.608 39.565 39.000 -0.073 0.000 1.110 327 F HN 0.479 nan 8.300 nan 0.000 0.570 328 L N 1.484 122.772 121.223 0.108 0.000 2.642 328 L HA 0.202 4.547 4.340 0.009 0.000 0.233 328 L C 0.129 177.067 176.870 0.112 0.000 1.077 328 L CA 0.202 55.084 54.840 0.071 0.000 0.879 328 L CB 0.054 42.130 42.059 0.029 0.000 1.151 328 L HN 0.481 nan 8.230 nan 0.000 0.495 329 Q N 0.681 120.643 119.800 0.271 0.000 2.397 329 Q HA 0.453 4.798 4.340 0.009 0.000 0.275 329 Q C -2.548 173.728 176.000 0.460 0.000 1.090 329 Q CA -1.722 54.221 55.803 0.233 0.000 0.809 329 Q CB 2.990 31.798 28.738 0.117 0.000 1.362 329 Q HN -0.157 nan 8.270 nan 0.000 0.431 330 P HA 0.581 nan 4.420 nan 0.000 0.278 330 P C -0.030 177.523 177.300 0.423 0.000 1.266 330 P CA 0.216 63.549 63.100 0.389 0.000 0.807 330 P CB 1.256 33.133 31.700 0.296 0.000 1.094 331 G N -1.352 107.632 108.800 0.307 0.000 2.318 331 G HA2 0.009 3.975 3.960 0.009 0.000 0.367 331 G HA3 0.009 3.975 3.960 0.009 0.000 0.367 331 G C -1.466 173.537 174.900 0.172 0.000 1.260 331 G CA -0.597 44.607 45.100 0.174 0.000 1.055 331 G HN 0.438 nan 8.290 nan 0.000 0.484 332 V N 0.939 120.871 119.914 0.030 0.000 2.465 332 V HA 0.658 4.783 4.120 0.009 0.000 0.279 332 V C -0.388 175.684 176.094 -0.037 0.000 1.045 332 V CA -0.083 62.237 62.300 0.032 0.000 0.938 332 V CB 0.788 32.564 31.823 -0.078 0.000 0.986 332 V HN 0.615 nan 8.190 nan 0.000 0.467 333 Y N 1.877 122.228 120.300 0.085 0.000 2.602 333 Y HA 0.806 5.359 4.550 0.005 0.000 0.342 333 Y C 0.283 176.260 175.900 0.129 0.000 1.029 333 Y CA -0.743 57.440 58.100 0.139 0.000 1.080 333 Y CB 2.137 40.761 38.460 0.274 0.000 1.284 333 Y HN 0.695 nan 8.280 nan 0.000 0.485 334 A N 1.056 124.058 122.820 0.303 0.000 2.413 334 A HA 0.683 5.008 4.320 0.009 0.000 0.307 334 A C -2.394 175.356 177.584 0.276 0.000 1.087 334 A CA -0.693 51.544 52.037 0.332 0.000 0.750 334 A CB 1.068 20.249 19.000 0.302 0.000 1.296 334 A HN 0.713 nan 8.150 nan 0.000 0.423 335 Y N 1.895 122.276 120.300 0.135 0.000 2.328 335 Y HA 0.567 5.121 4.550 0.007 0.000 0.336 335 Y C -0.456 175.548 175.900 0.173 0.000 0.960 335 Y CA -0.579 57.523 58.100 0.004 0.000 1.134 335 Y CB 1.671 40.050 38.460 -0.136 0.000 1.166 335 Y HN 0.944 nan 8.280 nan 0.000 0.464 336 V N 3.089 122.930 119.914 -0.122 0.000 3.078 336 V HA 0.552 4.677 4.120 0.009 0.000 0.311 336 V C -1.053 175.016 176.094 -0.042 0.000 1.138 336 V CA -1.178 61.158 62.300 0.060 0.000 1.007 336 V CB 1.920 33.736 31.823 -0.011 0.000 1.045 336 V HN 0.851 nan 8.190 nan 0.000 0.432 337 N N 1.614 120.361 118.700 0.079 0.000 2.442 337 N HA 0.118 4.863 4.740 0.009 0.000 0.265 337 N C 0.342 175.809 175.510 -0.072 0.000 1.138 337 N CA 0.117 53.157 53.050 -0.017 0.000 0.956 337 N CB 0.387 38.883 38.487 0.015 0.000 1.067 337 N HN 0.959 nan 8.380 nan 0.000 0.474 338 H N 3.064 122.034 119.070 -0.167 0.000 2.607 338 H HA 0.054 4.615 4.556 0.009 0.000 0.288 338 H C -0.452 174.792 175.328 -0.139 0.000 1.058 338 H CA 0.077 56.021 56.048 -0.173 0.000 1.178 338 H CB -0.293 29.310 29.762 -0.265 0.000 1.340 338 H HN 0.638 nan 8.280 nan 0.000 0.591 339 N N 0.692 119.377 118.700 -0.025 0.000 2.437 339 N HA 0.049 4.794 4.740 0.009 0.000 0.243 339 N C 1.012 176.443 175.510 -0.133 0.000 1.041 339 N CA -0.313 52.706 53.050 -0.050 0.000 0.940 339 N CB 0.638 39.096 38.487 -0.048 0.000 1.133 339 N HN 0.172 nan 8.380 nan 0.000 0.506 340 L N 3.718 124.834 121.223 -0.179 0.000 2.275 340 L HA -0.092 4.253 4.340 0.009 0.000 0.215 340 L C 1.701 178.443 176.870 -0.212 0.000 1.119 340 L CA 0.657 55.356 54.840 -0.235 0.000 0.790 340 L CB -0.240 41.666 42.059 -0.256 0.000 0.919 340 L HN 0.729 nan 8.230 nan 0.000 0.443 341 I N -0.283 120.141 120.570 -0.242 0.000 2.202 341 I HA -0.230 3.945 4.170 0.009 0.000 0.242 341 I C 2.354 178.340 176.117 -0.219 0.000 1.091 341 I CA 1.271 62.353 61.300 -0.364 0.000 1.368 341 I CB -0.311 37.471 38.000 -0.364 0.000 1.058 341 I HN 0.256 nan 8.210 nan 0.000 0.410 342 E N 1.219 121.321 120.200 -0.163 0.000 2.110 342 E HA -0.201 4.154 4.350 0.009 0.000 0.193 342 E C 2.352 178.857 176.600 -0.157 0.000 0.988 342 E CA 1.287 57.604 56.400 -0.139 0.000 0.804 342 E CB -0.184 29.448 29.700 -0.114 0.000 0.745 342 E HN 0.525 nan 8.360 nan 0.000 0.458 343 A N 0.748 123.471 122.820 -0.161 0.000 1.873 343 A HA -0.110 4.216 4.320 0.009 0.000 0.215 343 A C 2.399 179.905 177.584 -0.130 0.000 1.186 343 A CA 1.281 53.216 52.037 -0.170 0.000 0.616 343 A CB -0.267 18.637 19.000 -0.160 0.000 0.823 343 A HN 0.119 nan 8.150 nan 0.000 0.442 344 V N -1.452 118.419 119.914 -0.071 0.000 2.581 344 V HA -0.055 4.071 4.120 0.009 0.000 0.240 344 V C 2.138 178.295 176.094 0.106 0.000 1.054 344 V CA 1.269 63.580 62.300 0.017 0.000 1.076 344 V CB -0.986 30.876 31.823 0.066 0.000 0.748 344 V HN 0.677 nan 8.190 nan 0.000 0.474 345 H N 0.146 119.160 119.070 -0.094 0.000 2.395 345 H HA 0.009 4.570 4.556 0.008 0.000 0.299 345 H C 1.858 177.117 175.328 -0.116 0.000 1.070 345 H CA 0.920 56.915 56.048 -0.088 0.000 1.356 345 H CB 0.385 30.099 29.762 -0.081 0.000 1.401 345 H HN 0.227 nan 8.280 nan 0.000 0.524 346 K N -0.514 119.880 120.400 -0.011 0.000 2.323 346 K HA 0.103 4.429 4.320 0.009 0.000 0.197 346 K C 1.320 177.852 176.600 -0.113 0.000 1.043 346 K CA 0.830 57.051 56.287 -0.109 0.000 0.997 346 K CB 1.264 33.681 32.500 -0.137 0.000 0.807 346 K HN 0.479 nan 8.250 nan 0.000 0.497 347 G N 0.507 109.221 108.800 -0.142 0.000 2.227 347 G HA2 -0.173 3.793 3.960 0.009 0.000 0.168 347 G HA3 -0.173 3.793 3.960 0.009 0.000 0.168 347 G C 0.289 174.955 174.900 -0.390 0.000 1.006 347 G CA -0.061 44.924 45.100 -0.192 0.000 0.684 347 G HN 0.300 nan 8.290 nan 0.000 0.489 348 A N 1.210 123.741 122.820 -0.482 0.000 3.077 348 A HA 0.656 4.982 4.320 0.009 0.000 0.255 348 A C 0.534 177.650 177.584 -0.780 0.000 1.728 348 A CA 1.004 52.454 52.037 -0.978 0.000 1.383 348 A CB -0.309 18.328 19.000 -0.606 0.000 1.097 348 A HN 0.560 nan 8.150 nan 0.000 0.634 349 T N 0.704 114.937 114.554 -0.536 0.000 2.881 349 T HA 0.659 5.014 4.350 0.009 0.000 0.290 349 T C -0.295 174.482 174.700 0.129 0.000 1.000 349 T CA 0.037 62.106 62.100 -0.052 0.000 0.978 349 T CB 1.648 70.477 68.868 -0.065 0.000 0.997 349 T HN 0.755 nan 8.240 nan 0.000 0.443 350 A N 2.754 125.803 122.820 0.382 0.000 2.413 350 A HA 0.828 5.154 4.320 0.009 0.000 0.307 350 A C -1.095 176.616 177.584 0.213 0.000 1.087 350 A CA -0.733 51.435 52.037 0.219 0.000 0.750 350 A CB 1.012 20.143 19.000 0.217 0.000 1.296 350 A HN 0.974 nan 8.150 nan 0.000 0.423 351 H N -0.737 118.405 119.070 0.121 0.000 2.573 351 H HA 0.631 5.194 4.556 0.011 0.000 0.351 351 H C -1.058 174.327 175.328 0.095 0.000 1.163 351 H CA -1.051 55.069 56.048 0.120 0.000 1.205 351 H CB 2.105 31.920 29.762 0.089 0.000 1.605 351 H HN 0.398 nan 8.280 nan 0.000 0.525 352 V N 3.976 124.060 119.914 0.283 0.000 2.531 352 V HA 0.247 4.372 4.120 0.009 0.000 0.301 352 V C -0.474 175.724 176.094 0.173 0.000 1.034 352 V CA -0.717 61.686 62.300 0.172 0.000 0.865 352 V CB 1.712 33.646 31.823 0.185 0.000 0.995 352 V HN 0.496 nan 8.190 nan 0.000 0.424 353 L N 5.016 126.293 121.223 0.090 0.000 2.296 353 L HA 0.697 5.042 4.340 0.009 0.000 0.286 353 L C -0.711 176.180 176.870 0.035 0.000 1.023 353 L CA -0.708 54.190 54.840 0.096 0.000 0.812 353 L CB 1.941 44.045 42.059 0.076 0.000 1.223 353 L HN 0.388 nan 8.230 nan 0.000 0.421 354 V N 2.882 122.843 119.914 0.078 0.000 2.448 354 V HA 0.333 4.459 4.120 0.009 0.000 0.295 354 V C -0.104 176.043 176.094 0.087 0.000 1.025 354 V CA -0.772 61.532 62.300 0.006 0.000 0.859 354 V CB 1.890 33.696 31.823 -0.028 0.000 0.988 354 V HN 0.697 nan 8.190 nan 0.000 0.431 355 E N 2.435 122.668 120.200 0.055 0.000 2.277 355 E HA 0.754 5.110 4.350 0.009 0.000 0.274 355 E C 0.353 177.009 176.600 0.094 0.000 1.022 355 E CA 0.001 56.447 56.400 0.077 0.000 0.853 355 E CB 2.070 31.803 29.700 0.054 0.000 1.086 355 E HN 0.997 nan 8.360 nan 0.000 0.397 356 G N 1.605 110.470 108.800 0.110 0.000 2.362 356 G HA2 -0.029 3.936 3.960 0.009 0.000 0.288 356 G HA3 -0.029 3.936 3.960 0.009 0.000 0.288 356 G C -1.463 173.523 174.900 0.142 0.000 1.305 356 G CA -0.984 44.184 45.100 0.114 0.000 0.910 356 G HN 0.448 nan 8.290 nan 0.000 0.518 357 E N -0.064 120.218 120.200 0.135 0.000 2.231 357 E HA 0.294 4.650 4.350 0.009 0.000 0.277 357 E C -0.517 176.206 176.600 0.206 0.000 0.999 357 E CA -0.759 55.737 56.400 0.160 0.000 0.827 357 E CB 2.082 31.849 29.700 0.111 0.000 1.101 357 E HN 0.500 nan 8.360 nan 0.000 0.393 358 W N 3.497 124.835 121.300 0.064 0.000 2.218 358 W HA 0.083 4.752 4.660 0.015 0.000 0.326 358 W C -0.635 175.922 176.519 0.062 0.000 1.276 358 W CA 0.039 57.426 57.345 0.069 0.000 1.210 358 W CB 1.056 30.550 29.460 0.057 0.000 1.143 358 W HN 0.463 nan 8.180 nan 0.000 0.563 359 D N 4.541 124.607 120.400 -0.558 0.000 2.454 359 D HA 0.069 4.715 4.640 0.009 0.000 0.225 359 D C 0.761 176.772 176.300 -0.481 0.000 1.081 359 D CA -0.158 53.619 54.000 -0.372 0.000 0.864 359 D CB 0.430 41.058 40.800 -0.286 0.000 1.040 359 D HN 0.271 nan 8.370 nan 0.000 0.517 360 N N 2.458 121.103 118.700 -0.091 0.000 2.453 360 N HA -0.142 4.604 4.740 0.009 0.000 0.183 360 N C 0.998 176.521 175.510 0.021 0.000 1.041 360 N CA 0.437 53.549 53.050 0.103 0.000 0.900 360 N CB 0.195 38.804 38.487 0.203 0.000 0.961 360 N HN 0.529 nan 8.380 nan 0.000 0.443 361 D N 0.013 120.391 120.400 -0.037 0.000 2.183 361 D HA 0.009 4.654 4.640 0.009 0.000 0.203 361 D C 1.917 178.193 176.300 -0.040 0.000 0.969 361 D CA 0.589 54.576 54.000 -0.022 0.000 0.842 361 D CB 0.143 40.928 40.800 -0.025 0.000 0.957 361 D HN 0.168 nan 8.370 nan 0.000 0.484 362 L N -0.985 120.172 121.223 -0.110 0.000 2.131 362 L HA 0.131 4.476 4.340 0.009 0.000 0.206 362 L C 1.083 177.922 176.870 -0.053 0.000 1.087 362 L CA 0.401 55.181 54.840 -0.100 0.000 0.767 362 L CB -0.047 41.911 42.059 -0.168 0.000 0.917 362 L HN 0.158 nan 8.230 nan 0.000 0.441 363 M N -0.756 118.814 119.600 -0.051 0.000 2.414 363 M HA 0.331 4.816 4.480 0.009 0.000 0.287 363 M C -1.907 174.594 176.300 0.334 0.000 1.181 363 M CA -0.418 54.967 55.300 0.142 0.000 0.933 363 M CB 2.664 35.393 32.600 0.214 0.000 1.732 363 M HN -0.097 nan 8.290 nan 0.000 0.486 364 E N 2.477 122.844 120.200 0.279 0.000 2.352 364 E HA 0.233 4.588 4.350 0.009 0.000 0.280 364 E C -1.957 174.741 176.600 0.163 0.000 0.930 364 E CA -0.548 56.019 56.400 0.279 0.000 0.765 364 E CB 2.356 32.180 29.700 0.206 0.000 1.219 364 E HN 0.746 nan 8.360 nan 0.000 0.434 365 Q N 3.959 123.823 119.800 0.108 0.000 2.344 365 Q HA 0.168 4.513 4.340 0.009 0.000 0.253 365 Q C 0.026 176.052 176.000 0.044 0.000 1.050 365 Q CA -0.202 55.631 55.803 0.050 0.000 0.912 365 Q CB 1.076 29.812 28.738 -0.003 0.000 1.258 365 Q HN 0.597 nan 8.270 nan 0.000 0.443 366 V N 4.066 124.007 119.914 0.044 0.000 2.346 366 V HA -0.027 4.098 4.120 0.009 0.000 0.244 366 V C 0.423 176.531 176.094 0.023 0.000 1.037 366 V CA 0.811 63.133 62.300 0.037 0.000 1.029 366 V CB 0.526 32.371 31.823 0.037 0.000 0.663 366 V HN 0.555 nan 8.190 nan 0.000 0.454 367 V N 0.437 120.362 119.914 0.018 0.000 2.443 367 V HA 0.751 4.876 4.120 0.009 0.000 0.293 367 V C 0.072 176.169 176.094 0.005 0.000 1.021 367 V CA -0.726 61.581 62.300 0.011 0.000 0.848 367 V CB 1.183 33.012 31.823 0.011 0.000 0.998 367 V HN 0.335 nan 8.190 nan 0.000 0.424 368 A N 6.714 129.533 122.820 -0.002 0.000 2.366 368 A HA 0.690 5.016 4.320 0.009 0.000 0.249 368 A C -2.318 175.262 177.584 -0.007 0.000 1.084 368 A CA -1.199 50.833 52.037 -0.009 0.000 0.794 368 A CB -0.269 18.721 19.000 -0.016 0.000 1.034 368 A HN 0.689 nan 8.150 nan 0.000 0.491 369 P HA 0.192 nan 4.420 nan 0.000 0.258 369 P C -0.708 176.587 177.300 -0.007 0.000 1.172 369 P CA 0.645 63.741 63.100 -0.008 0.000 0.762 369 P CB 0.363 32.056 31.700 -0.012 0.000 0.764 370 V N 2.780 122.691 119.914 -0.005 0.000 3.048 370 V HA 0.907 5.032 4.120 0.009 0.000 0.303 370 V C -0.322 175.770 176.094 -0.003 0.000 1.214 370 V CA 0.377 62.674 62.300 -0.004 0.000 0.984 370 V CB 2.148 33.969 31.823 -0.003 0.000 1.054 370 V HN 0.813 nan 8.190 nan 0.000 0.430 371 G N 0.000 108.798 108.800 -0.003 0.000 5.446 371 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 371 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 371 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925