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 3mbl_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA NSFVGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG L 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.312 176.300 0.020 0.000 1.140 61 M CA 0.000 55.311 55.300 0.019 0.000 0.988 61 M CB 0.000 32.616 32.600 0.027 0.000 1.302 62 E N 2.133 122.341 120.200 0.014 0.000 2.290 62 E HA 0.499 4.849 4.350 -0.000 0.000 0.277 62 E C -1.235 175.355 176.600 -0.018 0.000 1.035 62 E CA -0.037 56.370 56.400 0.012 0.000 0.873 62 E CB 0.715 30.416 29.700 0.001 0.000 1.029 62 E HN 0.605 nan 8.360 nan 0.000 0.419 63 L N 4.999 126.209 121.223 -0.022 0.000 2.331 63 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 63 L C 0.626 177.265 176.870 -0.385 0.000 1.106 63 L CA -0.233 54.565 54.840 -0.069 0.000 0.824 63 L CB 0.316 42.459 42.059 0.141 0.000 1.142 63 L HN 0.472 nan 8.230 nan 0.000 0.443 64 K N 0.245 120.414 120.400 -0.385 0.000 2.480 64 K HA 0.306 4.626 4.320 -0.000 0.000 0.258 64 K C -0.087 176.351 176.600 -0.270 0.000 0.990 64 K CA -0.860 55.031 56.287 -0.660 0.000 0.857 64 K CB 1.870 34.172 32.500 -0.329 0.000 1.384 64 K HN 0.318 nan 8.250 nan 0.000 0.446 65 D N 0.621 120.930 120.400 -0.153 0.000 2.123 65 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 65 D C 0.998 177.432 176.300 0.223 0.000 0.992 65 D CA 2.240 56.396 54.000 0.260 0.000 0.833 65 D CB 0.152 41.094 40.800 0.236 0.000 0.954 65 D HN 0.646 nan 8.370 nan 0.000 0.455 66 D N -0.509 119.930 120.400 0.066 0.000 2.347 66 D HA -0.109 4.531 4.640 -0.000 0.000 0.215 66 D C 0.793 177.068 176.300 -0.041 0.000 0.976 66 D CA 0.345 54.356 54.000 0.019 0.000 0.884 66 D CB -0.339 40.451 40.800 -0.017 0.000 0.915 66 D HN 0.268 nan 8.370 nan 0.000 0.526 67 D N -0.462 119.874 120.400 -0.107 0.000 2.349 67 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 67 D C -0.084 175.944 176.300 -0.453 0.000 1.029 67 D CA 0.137 53.945 54.000 -0.319 0.000 0.879 67 D CB -0.032 40.520 40.800 -0.414 0.000 0.906 67 D HN 0.203 nan 8.370 nan 0.000 0.528 68 F N 0.482 120.437 119.950 0.009 0.000 2.440 68 F HA 0.403 4.930 4.527 -0.000 0.000 0.328 68 F C 0.658 176.445 175.800 -0.021 0.000 1.070 68 F CA -0.911 57.106 58.000 0.029 0.000 1.011 68 F CB 1.543 40.589 39.000 0.077 0.000 1.226 68 F HN -0.389 nan 8.300 nan 0.000 0.491 69 E N 1.550 121.854 120.200 0.173 0.000 2.263 69 E HA 0.260 4.609 4.350 -0.000 0.000 0.268 69 E C -1.323 175.307 176.600 0.050 0.000 0.884 69 E CA -0.958 55.479 56.400 0.061 0.000 0.766 69 E CB 1.490 31.196 29.700 0.010 0.000 1.196 69 E HN 0.473 nan 8.360 nan 0.000 0.416 70 K N 3.673 124.061 120.400 -0.020 0.000 2.401 70 K HA 0.166 4.486 4.320 -0.000 0.000 0.278 70 K C 0.366 176.965 176.600 -0.001 0.000 1.018 70 K CA 0.367 56.618 56.287 -0.060 0.000 0.981 70 K CB 0.552 32.937 32.500 -0.192 0.000 0.933 70 K HN 0.532 nan 8.250 nan 0.000 0.477 71 I N 0.923 121.516 120.570 0.037 0.000 3.132 71 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 71 I C 0.431 176.583 176.117 0.058 0.000 1.118 71 I CA 0.151 61.471 61.300 0.032 0.000 1.463 71 I CB 0.457 38.464 38.000 0.010 0.000 1.356 71 I HN 0.715 nan 8.210 nan 0.000 0.463 72 S N -1.027 114.737 115.700 0.106 0.000 2.752 72 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 72 S C -0.940 173.804 174.600 0.241 0.000 1.189 72 S CA -0.876 57.407 58.200 0.139 0.000 0.835 72 S CB 2.071 65.317 63.200 0.077 0.000 1.192 72 S HN 0.121 nan 8.310 nan 0.000 0.506 73 E N 0.004 120.301 120.200 0.161 0.000 2.156 73 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 73 E C 0.020 176.594 176.600 -0.042 0.000 0.965 73 E CA -0.474 55.933 56.400 0.011 0.000 0.789 73 E CB 1.012 30.674 29.700 -0.065 0.000 1.098 73 E HN 0.615 nan 8.360 nan 0.000 0.397 74 L N 3.044 124.218 121.223 -0.081 0.000 2.209 74 L HA 0.263 4.602 4.340 -0.000 0.000 0.207 74 L C 1.143 177.983 176.870 -0.051 0.000 1.094 74 L CA 0.742 55.571 54.840 -0.019 0.000 0.790 74 L CB 0.089 42.168 42.059 0.033 0.000 0.932 74 L HN 0.681 nan 8.230 nan 0.000 0.447 75 G N -1.318 107.408 108.800 -0.124 0.000 2.317 75 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 75 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 75 G C -2.195 172.607 174.900 -0.163 0.000 1.287 75 G CA -0.048 44.987 45.100 -0.109 0.000 0.850 75 G HN 0.112 nan 8.290 nan 0.000 0.515 76 A N -1.635 121.117 122.820 -0.113 0.000 2.556 76 A HA 1.045 5.365 4.320 -0.000 0.000 0.294 76 A C 0.272 177.818 177.584 -0.063 0.000 1.091 76 A CA 0.510 52.482 52.037 -0.109 0.000 0.704 76 A CB 1.565 20.501 19.000 -0.107 0.000 1.300 76 A HN 2.326 nan 8.150 nan 0.000 0.406 77 G N -0.557 108.210 108.800 -0.056 0.000 3.195 77 G HA2 0.416 4.376 3.960 -0.000 0.000 0.217 77 G HA3 0.416 4.376 3.960 -0.000 0.000 0.217 77 G C -0.802 174.077 174.900 -0.036 0.000 1.166 77 G CA -0.760 44.321 45.100 -0.032 0.000 0.812 77 G HN 0.750 nan 8.290 nan 0.000 0.617 78 N N 1.001 119.682 118.700 -0.032 0.000 2.438 78 N HA 0.284 5.024 4.740 -0.000 0.000 0.267 78 N C 1.256 176.734 175.510 -0.053 0.000 1.222 78 N CA 0.942 53.965 53.050 -0.046 0.000 0.930 78 N CB 0.762 39.211 38.487 -0.064 0.000 1.083 78 N HN 1.029 nan 8.380 nan 0.000 0.476 79 G N 2.278 111.050 108.800 -0.046 0.000 2.216 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.269 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.269 79 G C 0.388 175.279 174.900 -0.014 0.000 0.981 79 G CA 0.464 45.546 45.100 -0.030 0.000 0.658 79 G HN 0.767 nan 8.290 nan 0.000 0.539 80 G N -0.804 107.976 108.800 -0.034 0.000 2.702 80 G HA2 0.737 4.697 3.960 -0.000 0.000 0.295 80 G HA3 0.737 4.697 3.960 -0.000 0.000 0.295 80 G C -0.333 174.520 174.900 -0.078 0.000 1.446 80 G CA 0.170 45.245 45.100 -0.041 0.000 0.983 80 G HN 1.404 nan 8.290 nan 0.000 0.520 81 V N 0.427 120.283 119.914 -0.095 0.000 2.612 81 V HA 0.834 4.954 4.120 -0.000 0.000 0.301 81 V C -0.266 175.654 176.094 -0.289 0.000 1.046 81 V CA -1.039 61.117 62.300 -0.239 0.000 0.946 81 V CB 1.695 33.318 31.823 -0.332 0.000 1.003 81 V HN 0.453 nan 8.190 nan 0.000 0.459 82 V N 4.077 123.741 119.914 -0.417 0.000 2.407 82 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 82 V C -0.637 175.190 176.094 -0.445 0.000 1.018 82 V CA -0.174 61.950 62.300 -0.294 0.000 0.842 82 V CB 1.012 32.757 31.823 -0.129 0.000 0.996 82 V HN 0.776 nan 8.190 nan 0.000 0.426 83 F N 2.688 122.629 119.950 -0.016 0.000 2.422 83 F HA 0.521 5.048 4.527 -0.000 0.000 0.333 83 F C 0.498 176.299 175.800 0.001 0.000 1.095 83 F CA -0.697 57.297 58.000 -0.010 0.000 1.038 83 F CB 1.544 40.529 39.000 -0.025 0.000 1.156 83 F HN 0.312 nan 8.300 nan 0.000 0.483 84 K N 3.247 123.760 120.400 0.189 0.000 2.312 84 K HA 0.541 4.860 4.320 -0.000 0.000 0.287 84 K C -1.020 175.633 176.600 0.089 0.000 1.062 84 K CA -0.392 55.933 56.287 0.063 0.000 0.934 84 K CB 0.521 32.991 32.500 -0.051 0.000 1.027 84 K HN 0.575 nan 8.250 nan 0.000 0.478 85 V N -0.176 119.789 119.914 0.086 0.000 3.141 85 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 85 V C -0.864 175.314 176.094 0.140 0.000 1.157 85 V CA -0.958 61.420 62.300 0.131 0.000 1.041 85 V CB 1.825 33.768 31.823 0.199 0.000 1.071 85 V HN 0.636 nan 8.190 nan 0.000 0.441 86 S N 0.237 116.029 115.700 0.153 0.000 2.449 86 S HA 0.404 4.874 4.470 -0.000 0.000 0.310 86 S C -0.501 174.167 174.600 0.113 0.000 1.096 86 S CA -0.512 57.747 58.200 0.099 0.000 1.095 86 S CB 0.216 63.428 63.200 0.021 0.000 1.007 86 S HN 1.097 nan 8.310 nan 0.000 0.474 87 H N 5.277 124.293 119.070 -0.089 0.000 2.969 87 H HA 0.235 4.791 4.556 -0.000 0.000 0.269 87 H C 0.970 176.124 175.328 -0.291 0.000 1.223 87 H CA -0.114 55.713 56.048 -0.369 0.000 1.400 87 H CB 0.393 29.937 29.762 -0.363 0.000 1.500 87 H HN 0.717 nan 8.280 nan 0.000 0.486 88 K N 3.859 123.959 120.400 -0.500 0.000 2.074 88 K HA -0.122 4.197 4.320 -0.000 0.000 0.209 88 K C -0.859 175.479 176.600 -0.437 0.000 1.048 88 K CA 1.502 57.564 56.287 -0.375 0.000 0.926 88 K CB -0.515 31.822 32.500 -0.272 0.000 0.713 88 K HN 0.524 nan 8.250 nan 0.000 0.444 89 P HA -0.086 nan 4.420 nan 0.000 0.222 89 P C 1.189 178.304 177.300 -0.308 0.000 1.153 89 P CA 1.294 64.123 63.100 -0.453 0.000 0.798 89 P CB 0.183 31.603 31.700 -0.466 0.000 0.796 90 S N -2.488 113.018 115.700 -0.323 0.000 2.483 90 S HA 0.322 4.792 4.470 -0.000 0.000 0.221 90 S C 1.773 176.332 174.600 -0.068 0.000 1.030 90 S CA 0.712 58.865 58.200 -0.079 0.000 0.925 90 S CB -0.684 62.591 63.200 0.124 0.000 0.795 90 S HN 0.236 nan 8.310 nan 0.000 0.511 91 G N 1.011 109.751 108.800 -0.100 0.000 2.194 91 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 91 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 91 G C -0.034 174.846 174.900 -0.033 0.000 0.987 91 G CA 0.073 45.132 45.100 -0.068 0.000 0.635 91 G HN 0.504 nan 8.290 nan 0.000 0.520 92 L N 1.315 122.525 121.223 -0.020 0.000 2.456 92 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 92 L C 0.891 177.757 176.870 -0.006 0.000 1.189 92 L CA -0.396 54.426 54.840 -0.029 0.000 0.846 92 L CB 1.214 43.199 42.059 -0.124 0.000 1.111 92 L HN -0.006 nan 8.230 nan 0.000 0.475 93 V N 5.232 125.154 119.914 0.013 0.000 2.465 93 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 93 V C 0.338 176.477 176.094 0.074 0.000 1.045 93 V CA -0.144 62.172 62.300 0.027 0.000 0.938 93 V CB 1.455 33.276 31.823 -0.004 0.000 0.986 93 V HN 0.717 nan 8.190 nan 0.000 0.467 94 M N 3.227 122.888 119.600 0.102 0.000 2.631 94 M HA 0.753 5.232 4.480 -0.000 0.000 0.288 94 M C -0.560 175.853 176.300 0.188 0.000 1.260 94 M CA -0.669 54.746 55.300 0.192 0.000 0.842 94 M CB 2.404 35.103 32.600 0.164 0.000 1.743 94 M HN 0.586 nan 8.290 nan 0.000 0.461 95 A N 1.576 124.537 122.820 0.235 0.000 2.292 95 A HA 0.713 5.032 4.320 -0.000 0.000 0.319 95 A C -0.785 176.862 177.584 0.105 0.000 1.206 95 A CA -0.516 51.626 52.037 0.175 0.000 0.835 95 A CB 0.690 19.806 19.000 0.194 0.000 1.164 95 A HN 0.839 nan 8.150 nan 0.000 0.505 96 R N 2.616 123.155 120.500 0.064 0.000 2.360 96 R HA 0.383 4.723 4.340 -0.000 0.000 0.318 96 R C -0.814 175.488 176.300 0.004 0.000 0.950 96 R CA -0.419 55.666 56.100 -0.025 0.000 0.837 96 R CB 0.900 31.119 30.300 -0.134 0.000 1.165 96 R HN 0.762 nan 8.270 nan 0.000 0.458 97 K N 5.745 126.120 120.400 -0.042 0.000 2.185 97 K HA 0.349 4.669 4.320 -0.000 0.000 0.269 97 K C -1.220 175.337 176.600 -0.073 0.000 0.987 97 K CA -0.526 55.733 56.287 -0.048 0.000 0.865 97 K CB 0.924 33.394 32.500 -0.050 0.000 1.090 97 K HN 0.483 nan 8.250 nan 0.000 0.450 98 L N 6.009 127.209 121.223 -0.038 0.000 2.333 98 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 98 L C -0.564 176.294 176.870 -0.020 0.000 1.004 98 L CA -0.771 54.046 54.840 -0.039 0.000 0.820 98 L CB 1.627 43.710 42.059 0.040 0.000 1.247 98 L HN 0.552 nan 8.230 nan 0.000 0.416 99 I N 2.055 122.606 120.570 -0.032 0.000 2.382 99 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 99 I C -0.418 175.720 176.117 0.035 0.000 1.007 99 I CA -0.524 60.777 61.300 0.001 0.000 1.142 99 I CB 1.340 39.327 38.000 -0.022 0.000 1.289 99 I HN 0.561 nan 8.210 nan 0.000 0.453 100 H N 7.518 126.576 119.070 -0.019 0.000 2.800 100 H HA 0.545 5.101 4.556 -0.001 0.000 0.291 100 H C -1.237 174.097 175.328 0.010 0.000 1.076 100 H CA -0.362 55.684 56.048 -0.002 0.000 1.452 100 H CB 0.508 30.267 29.762 -0.004 0.000 1.461 100 H HN 0.383 nan 8.280 nan 0.000 0.488 101 L N 2.555 123.774 121.223 -0.006 0.000 2.464 101 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 101 L C -0.557 176.329 176.870 0.027 0.000 0.965 101 L CA -1.056 53.811 54.840 0.045 0.000 0.833 101 L CB 1.818 43.895 42.059 0.030 0.000 1.296 101 L HN 0.469 nan 8.230 nan 0.000 0.405 102 E N 4.080 124.312 120.200 0.054 0.000 1.858 102 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 102 E C -0.507 176.101 176.600 0.015 0.000 1.172 102 E CA 0.226 56.649 56.400 0.040 0.000 1.127 102 E CB -0.291 29.439 29.700 0.049 0.000 1.084 102 E HN 0.660 nan 8.360 nan 0.000 0.455 103 I N -2.174 118.395 120.570 -0.001 0.000 2.619 103 I HA 0.362 4.531 4.170 -0.000 0.000 0.292 103 I C -0.208 175.877 176.117 -0.053 0.000 1.100 103 I CA -1.404 59.882 61.300 -0.024 0.000 1.043 103 I CB 1.479 39.462 38.000 -0.029 0.000 1.239 103 I HN -0.170 nan 8.210 nan 0.000 0.420 104 K N 4.610 124.981 120.400 -0.048 0.000 2.494 104 K HA 0.119 4.439 4.320 -0.000 0.000 0.273 104 K C -1.703 174.835 176.600 -0.102 0.000 0.970 104 K CA -0.583 55.669 56.287 -0.058 0.000 0.963 104 K CB -0.056 32.420 32.500 -0.039 0.000 0.913 104 K HN 0.474 nan 8.250 nan 0.000 0.502 105 P HA -0.167 nan 4.420 nan 0.000 0.222 105 P C 0.464 177.691 177.300 -0.122 0.000 1.147 105 P CA 1.136 64.146 63.100 -0.150 0.000 0.790 105 P CB 0.165 31.806 31.700 -0.098 0.000 0.780 106 A N 0.210 122.983 122.820 -0.078 0.000 1.878 106 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 106 A C 2.123 179.675 177.584 -0.054 0.000 1.192 106 A CA 1.203 53.208 52.037 -0.054 0.000 0.619 106 A CB -1.496 17.484 19.000 -0.034 0.000 0.837 106 A HN 0.289 nan 8.150 nan 0.000 0.446 107 I N -0.466 120.071 120.570 -0.056 0.000 2.394 107 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 107 I C 2.285 178.365 176.117 -0.060 0.000 1.136 107 I CA 1.911 63.184 61.300 -0.046 0.000 1.425 107 I CB -0.293 37.686 38.000 -0.034 0.000 1.079 107 I HN 0.393 nan 8.210 nan 0.000 0.425 108 R N 1.278 121.714 120.500 -0.106 0.000 2.096 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 108 R C 1.607 177.853 176.300 -0.090 0.000 1.127 108 R CA 1.978 57.994 56.100 -0.139 0.000 0.968 108 R CB -0.839 29.261 30.300 -0.333 0.000 0.861 108 R HN 0.431 nan 8.270 nan 0.000 0.440 109 N N 0.669 119.322 118.700 -0.078 0.000 2.300 109 N HA -0.156 4.584 4.740 -0.000 0.000 0.179 109 N C 1.665 177.173 175.510 -0.003 0.000 1.016 109 N CA 1.049 54.082 53.050 -0.028 0.000 0.876 109 N CB -0.157 38.316 38.487 -0.024 0.000 0.979 109 N HN 0.474 nan 8.380 nan 0.000 0.432 110 Q N 0.995 120.787 119.800 -0.013 0.000 2.050 110 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 110 Q C 2.099 178.101 176.000 0.003 0.000 0.980 110 Q CA 1.037 56.839 55.803 -0.002 0.000 0.840 110 Q CB -0.036 28.697 28.738 -0.007 0.000 0.898 110 Q HN 0.310 nan 8.270 nan 0.000 0.424 111 I N 0.542 121.109 120.570 -0.006 0.000 2.163 111 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 111 I C 2.247 178.372 176.117 0.015 0.000 1.085 111 I CA 1.176 62.474 61.300 -0.003 0.000 1.347 111 I CB -0.216 37.778 38.000 -0.009 0.000 1.044 111 I HN 0.308 nan 8.210 nan 0.000 0.408 112 I N -0.023 120.567 120.570 0.034 0.000 2.394 112 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 112 I C 2.698 178.861 176.117 0.078 0.000 1.136 112 I CA 1.052 62.397 61.300 0.075 0.000 1.425 112 I CB -0.288 37.779 38.000 0.111 0.000 1.079 112 I HN 0.189 nan 8.210 nan 0.000 0.425 113 R N 0.922 121.456 120.500 0.056 0.000 2.093 113 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 113 R C 2.083 178.410 176.300 0.046 0.000 1.101 113 R CA 1.092 57.229 56.100 0.061 0.000 0.979 113 R CB 0.064 30.391 30.300 0.046 0.000 0.877 113 R HN 0.305 nan 8.270 nan 0.000 0.441 114 E N 0.248 120.461 120.200 0.022 0.000 2.153 114 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 114 E C 1.698 178.279 176.600 -0.032 0.000 0.988 114 E CA 0.925 57.325 56.400 0.001 0.000 0.811 114 E CB 0.034 29.730 29.700 -0.006 0.000 0.746 114 E HN 0.349 nan 8.360 nan 0.000 0.466 115 L N 1.018 122.220 121.223 -0.035 0.000 2.465 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 115 L C 2.084 178.855 176.870 -0.165 0.000 1.145 115 L CA 0.333 55.105 54.840 -0.115 0.000 0.834 115 L CB -0.139 41.891 42.059 -0.049 0.000 0.944 115 L HN 0.103 nan 8.230 nan 0.000 0.451 116 Q N -0.214 119.582 119.800 -0.007 0.000 2.297 116 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 116 Q C 2.417 178.439 176.000 0.037 0.000 0.962 116 Q CA 1.374 57.243 55.803 0.109 0.000 0.879 116 Q CB -0.354 28.520 28.738 0.226 0.000 0.947 116 Q HN 0.595 nan 8.270 nan 0.000 0.462 117 V N -1.883 118.003 119.914 -0.047 0.000 2.867 117 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 117 V C 1.932 177.932 176.094 -0.157 0.000 1.099 117 V CA 1.079 63.357 62.300 -0.037 0.000 1.122 117 V CB -0.845 30.968 31.823 -0.016 0.000 0.708 117 V HN 0.211 nan 8.190 nan 0.000 0.490 118 L N -0.453 120.513 121.223 -0.429 0.000 2.191 118 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 118 L C 2.847 179.537 176.870 -0.299 0.000 1.103 118 L CA 1.547 55.987 54.840 -0.667 0.000 0.769 118 L CB -1.050 39.993 42.059 -1.692 0.000 0.908 118 L HN 0.404 nan 8.230 nan 0.000 0.438 119 H N 0.348 119.446 119.070 0.047 0.000 2.422 119 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 119 H C 1.770 177.197 175.328 0.164 0.000 1.098 119 H CA 1.132 57.347 56.048 0.277 0.000 1.315 119 H CB 0.173 30.095 29.762 0.266 0.000 1.382 119 H HN 0.364 nan 8.280 nan 0.000 0.523 120 E N -0.028 120.310 120.200 0.231 0.000 2.502 120 E HA 0.018 4.367 4.350 -0.000 0.000 0.194 120 E C 0.499 177.262 176.600 0.271 0.000 1.062 120 E CA -0.026 56.520 56.400 0.243 0.000 0.867 120 E CB -0.340 29.526 29.700 0.276 0.000 0.888 120 E HN 0.196 nan 8.360 nan 0.000 0.510 121 C N 2.636 122.006 119.300 0.117 0.000 2.289 121 C HA 0.305 4.765 4.460 -0.000 0.000 0.340 121 C C 0.588 175.662 174.990 0.141 0.000 1.152 121 C CA -0.863 58.252 59.018 0.162 0.000 1.650 121 C CB -1.572 26.182 27.740 0.023 0.000 2.203 121 C HN 0.221 nan 8.230 nan 0.000 0.511 122 N N 2.272 121.056 118.700 0.141 0.000 2.540 122 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 122 N C -1.317 174.015 175.510 -0.297 0.000 1.053 122 N CA 0.292 53.323 53.050 -0.032 0.000 0.876 122 N CB 1.130 39.654 38.487 0.062 0.000 1.284 122 N HN 0.628 nan 8.380 nan 0.000 0.518 123 S N 3.485 118.938 115.700 -0.412 0.000 2.535 123 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 123 S C -2.340 172.042 174.600 -0.364 0.000 1.149 123 S CA -0.991 56.883 58.200 -0.543 0.000 0.888 123 S CB 1.696 64.256 63.200 -1.066 0.000 1.110 123 S HN 0.428 nan 8.310 nan 0.000 0.463 124 P HA 0.048 nan 4.420 nan 0.000 0.234 124 P C 0.111 177.075 177.300 -0.559 0.000 1.167 124 P CA 0.830 63.621 63.100 -0.516 0.000 0.763 124 P CB -0.340 30.941 31.700 -0.700 0.000 0.835 125 Y N -0.835 119.384 120.300 -0.135 0.000 2.555 125 Y HA 0.277 4.826 4.550 -0.000 0.000 0.259 125 Y C 0.835 176.693 175.900 -0.070 0.000 1.179 125 Y CA -0.589 57.455 58.100 -0.094 0.000 1.230 125 Y CB 0.548 38.961 38.460 -0.078 0.000 1.146 125 Y HN -0.184 nan 8.280 nan 0.000 0.526 126 I N 0.430 120.999 120.570 -0.001 0.000 2.569 126 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 126 I C -0.273 175.883 176.117 0.065 0.000 1.088 126 I CA -1.463 59.867 61.300 0.050 0.000 1.047 126 I CB 1.855 39.822 38.000 -0.055 0.000 1.237 126 I HN -0.323 nan 8.210 nan 0.000 0.421 127 V N 5.083 125.084 119.914 0.144 0.000 2.617 127 V HA 0.145 4.265 4.120 -0.000 0.000 0.304 127 V C 1.330 177.460 176.094 0.060 0.000 1.040 127 V CA 0.015 62.369 62.300 0.090 0.000 1.149 127 V CB 0.533 32.417 31.823 0.101 0.000 0.914 127 V HN 0.957 nan 8.190 nan 0.000 0.487 128 G N 3.784 112.574 108.800 -0.018 0.000 2.491 128 G HA2 0.276 4.236 3.960 -0.000 0.000 0.238 128 G HA3 0.276 4.236 3.960 -0.000 0.000 0.238 128 G C -0.915 173.911 174.900 -0.123 0.000 1.277 128 G CA -0.104 44.932 45.100 -0.107 0.000 0.851 128 G HN 0.661 nan 8.290 nan 0.000 0.573 129 F N 2.018 121.768 119.950 -0.335 0.000 2.529 129 F HA 0.571 5.098 4.527 -0.000 0.000 0.320 129 F C 0.010 175.595 175.800 -0.358 0.000 1.118 129 F CA -1.115 56.708 58.000 -0.296 0.000 0.915 129 F CB 1.688 40.577 39.000 -0.185 0.000 1.161 129 F HN 0.433 nan 8.300 nan 0.000 0.445 130 Y N 3.386 123.288 120.300 -0.663 0.000 2.464 130 Y HA 0.607 5.157 4.550 -0.000 0.000 0.288 130 Y C 1.182 176.632 175.900 -0.751 0.000 1.133 130 Y CA 0.096 57.900 58.100 -0.494 0.000 1.223 130 Y CB 0.367 38.681 38.460 -0.244 0.000 1.187 130 Y HN 0.706 nan 8.280 nan 0.000 0.539 131 G N -0.927 107.133 108.800 -1.233 0.000 2.316 131 G HA2 0.550 4.509 3.960 -0.000 0.000 0.296 131 G HA3 0.550 4.509 3.960 -0.000 0.000 0.296 131 G C -2.010 172.718 174.900 -0.286 0.000 1.399 131 G CA -0.301 44.318 45.100 -0.802 0.000 0.833 131 G HN 0.280 nan 8.290 nan 0.000 0.565 132 A N -0.450 122.501 122.820 0.218 0.000 2.422 132 A HA 1.042 5.361 4.320 -0.000 0.000 0.302 132 A C -0.804 176.979 177.584 0.331 0.000 1.041 132 A CA -0.394 51.797 52.037 0.257 0.000 0.708 132 A CB 1.079 20.279 19.000 0.334 0.000 1.257 132 A HN 2.204 nan 8.150 nan 0.000 0.414 133 F N -0.369 119.647 119.950 0.110 0.000 2.779 133 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 133 F C -1.462 174.420 175.800 0.136 0.000 1.164 133 F CA -1.354 56.721 58.000 0.126 0.000 0.924 133 F CB 1.079 40.147 39.000 0.112 0.000 1.348 133 F HN 0.614 nan 8.300 nan 0.000 0.467 134 Y N 0.703 121.137 120.300 0.224 0.000 2.364 134 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 134 Y C 0.054 176.066 175.900 0.187 0.000 0.975 134 Y CA 0.090 58.242 58.100 0.087 0.000 1.089 134 Y CB 2.157 40.654 38.460 0.063 0.000 1.192 134 Y HN 0.932 nan 8.280 nan 0.000 0.454 135 S N 2.461 117.690 115.700 -0.784 0.000 3.669 135 S HA 0.233 4.703 4.470 -0.000 0.000 0.171 135 S C -0.859 173.395 174.600 -0.576 0.000 0.855 135 S CA 0.041 57.992 58.200 -0.414 0.000 1.037 135 S CB 0.016 63.182 63.200 -0.057 0.000 1.477 135 S HN 0.777 nan 8.310 nan 0.000 0.854 136 D N 0.536 120.679 120.400 -0.429 0.000 2.736 136 D HA 0.555 5.194 4.640 -0.000 0.000 0.293 136 D C 0.246 176.383 176.300 -0.272 0.000 1.241 136 D CA 0.664 54.511 54.000 -0.256 0.000 0.965 136 D CB 0.451 41.186 40.800 -0.108 0.000 0.992 136 D HN 0.703 nan 8.370 nan 0.000 0.510 137 G N 1.221 109.827 108.800 -0.323 0.000 2.166 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 137 G C 0.123 174.799 174.900 -0.373 0.000 0.986 137 G CA -0.008 44.956 45.100 -0.227 0.000 0.683 137 G HN 0.365 nan 8.290 nan 0.000 0.527 138 E N -0.547 119.375 120.200 -0.463 0.000 2.199 138 E HA 0.625 4.975 4.350 -0.000 0.000 0.269 138 E C -0.111 176.327 176.600 -0.270 0.000 0.899 138 E CA -0.809 55.412 56.400 -0.299 0.000 0.772 138 E CB 2.010 31.571 29.700 -0.231 0.000 1.155 138 E HN 0.281 nan 8.360 nan 0.000 0.408 139 I N 1.450 121.953 120.570 -0.113 0.000 2.336 139 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 139 I C -0.006 175.974 176.117 -0.228 0.000 0.991 139 I CA -0.212 61.033 61.300 -0.093 0.000 1.227 139 I CB 1.318 39.324 38.000 0.009 0.000 1.366 139 I HN 0.173 nan 8.210 nan 0.000 0.466 140 S N 7.033 122.465 115.700 -0.446 0.000 2.437 140 S HA 0.605 5.075 4.470 -0.000 0.000 0.305 140 S C -0.326 174.043 174.600 -0.385 0.000 1.109 140 S CA -0.458 57.392 58.200 -0.582 0.000 1.099 140 S CB 0.740 63.175 63.200 -1.275 0.000 1.004 140 S HN 0.312 nan 8.310 nan 0.000 0.475 141 I N 2.815 123.268 120.570 -0.196 0.000 2.362 141 I HA 0.374 4.543 4.170 -0.000 0.000 0.289 141 I C -0.721 175.373 176.117 -0.038 0.000 0.994 141 I CA -0.481 60.802 61.300 -0.028 0.000 1.158 141 I CB 1.367 39.389 38.000 0.038 0.000 1.315 141 I HN 0.487 nan 8.210 nan 0.000 0.451 142 C N 7.194 126.474 119.300 -0.034 0.000 2.298 142 C HA 0.691 5.151 4.460 -0.000 0.000 0.323 142 C C 0.210 175.254 174.990 0.090 0.000 1.284 142 C CA -0.603 58.422 59.018 0.012 0.000 1.577 142 C CB 0.158 27.921 27.740 0.038 0.000 2.249 142 C HN 0.712 nan 8.230 nan 0.000 0.497 143 M N 1.393 121.105 119.600 0.186 0.000 2.761 143 M HA 0.420 4.899 4.480 -0.000 0.000 0.305 143 M C 0.002 176.478 176.300 0.292 0.000 1.235 143 M CA -0.429 54.958 55.300 0.145 0.000 0.850 143 M CB 1.100 33.768 32.600 0.114 0.000 1.744 143 M HN 0.724 nan 8.290 nan 0.000 0.480 144 E N 1.537 121.794 120.200 0.095 0.000 2.452 144 E HA -0.081 4.269 4.350 -0.000 0.000 0.261 144 E C -0.970 175.775 176.600 0.240 0.000 0.987 144 E CA -0.024 56.517 56.400 0.236 0.000 0.926 144 E CB 0.545 30.270 29.700 0.042 0.000 0.934 144 E HN 0.574 nan 8.360 nan 0.000 0.452 145 H N 6.476 125.659 119.070 0.188 0.000 2.620 145 H HA 0.143 4.699 4.556 -0.000 0.000 0.313 145 H C -0.804 174.586 175.328 0.104 0.000 1.075 145 H CA -0.698 55.428 56.048 0.130 0.000 1.397 145 H CB 0.655 30.491 29.762 0.124 0.000 1.446 145 H HN 0.473 nan 8.280 nan 0.000 0.493 146 M N 5.548 124.910 119.600 -0.397 0.000 2.055 146 M HA 0.036 4.515 4.480 -0.000 0.000 0.347 146 M C 0.581 176.592 176.300 -0.481 0.000 1.123 146 M CA -0.636 54.473 55.300 -0.319 0.000 1.035 146 M CB 1.059 33.602 32.600 -0.095 0.000 1.484 146 M HN 0.703 nan 8.290 nan 0.000 0.428 147 D N 1.522 121.650 120.400 -0.453 0.000 2.378 147 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 147 D C 1.382 177.643 176.300 -0.066 0.000 0.980 147 D CA 0.823 54.676 54.000 -0.244 0.000 0.907 147 D CB -0.178 40.607 40.800 -0.025 0.000 0.899 147 D HN 0.734 nan 8.370 nan 0.000 0.527 148 G N -0.842 107.929 108.800 -0.047 0.000 2.838 148 G HA2 0.396 4.356 3.960 -0.000 0.000 0.210 148 G HA3 0.396 4.356 3.960 -0.000 0.000 0.210 148 G C 0.979 175.892 174.900 0.023 0.000 1.153 148 G CA 0.224 45.332 45.100 0.013 0.000 0.778 148 G HN 0.711 nan 8.290 nan 0.000 0.539 149 G N -0.068 108.733 108.800 0.003 0.000 2.642 149 G HA2 0.019 3.978 3.960 -0.000 0.000 0.231 149 G HA3 0.019 3.978 3.960 -0.000 0.000 0.231 149 G C 0.244 175.174 174.900 0.049 0.000 1.338 149 G CA 0.038 45.153 45.100 0.025 0.000 0.883 149 G HN 1.378 nan 8.290 nan 0.000 0.570 150 S N -0.988 114.744 115.700 0.053 0.000 2.687 150 S HA 0.694 5.164 4.470 -0.000 0.000 0.283 150 S C 1.579 176.231 174.600 0.086 0.000 1.170 150 S CA -0.227 58.012 58.200 0.064 0.000 1.008 150 S CB 1.823 65.050 63.200 0.045 0.000 1.026 150 S HN 0.867 nan 8.310 nan 0.000 0.541 151 L N 0.948 122.231 121.223 0.100 0.000 2.201 151 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 151 L C 2.384 179.321 176.870 0.112 0.000 1.105 151 L CA 1.418 56.337 54.840 0.132 0.000 0.775 151 L CB -0.652 41.487 42.059 0.133 0.000 0.913 151 L HN 0.860 nan 8.230 nan 0.000 0.440 152 D N -0.412 120.035 120.400 0.078 0.000 2.144 152 D HA -0.263 4.377 4.640 -0.000 0.000 0.199 152 D C 1.824 178.167 176.300 0.072 0.000 0.984 152 D CA 1.226 55.273 54.000 0.078 0.000 0.834 152 D CB -0.266 40.572 40.800 0.063 0.000 0.955 152 D HN 0.408 nan 8.370 nan 0.000 0.465 153 Q N 0.258 120.094 119.800 0.060 0.000 2.079 153 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 153 Q C 2.645 178.674 176.000 0.048 0.000 0.974 153 Q CA 0.941 56.771 55.803 0.045 0.000 0.840 153 Q CB 0.095 28.855 28.738 0.035 0.000 0.898 153 Q HN 0.174 nan 8.270 nan 0.000 0.430 154 V N 0.991 120.948 119.914 0.071 0.000 2.295 154 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 154 V C 2.171 178.325 176.094 0.100 0.000 1.049 154 V CA 1.507 63.852 62.300 0.075 0.000 1.024 154 V CB -0.502 31.411 31.823 0.151 0.000 0.648 154 V HN 0.332 nan 8.190 nan 0.000 0.447 155 L N 0.048 121.352 121.223 0.135 0.000 2.129 155 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 155 L C 2.368 179.293 176.870 0.092 0.000 1.087 155 L CA 2.012 56.935 54.840 0.137 0.000 0.757 155 L CB -0.695 41.446 42.059 0.136 0.000 0.896 155 L HN 0.223 nan 8.230 nan 0.000 0.434 156 K N -1.089 119.351 120.400 0.067 0.000 2.057 156 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 156 K C 2.082 178.698 176.600 0.026 0.000 1.050 156 K CA 0.961 57.275 56.287 0.045 0.000 0.935 156 K CB 0.083 32.605 32.500 0.036 0.000 0.715 156 K HN 0.226 nan 8.250 nan 0.000 0.439 157 K N -0.247 120.160 120.400 0.012 0.000 2.116 157 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 157 K C 1.901 178.492 176.600 -0.016 0.000 1.052 157 K CA 0.976 57.254 56.287 -0.016 0.000 0.952 157 K CB 0.109 32.581 32.500 -0.047 0.000 0.729 157 K HN 0.100 nan 8.250 nan 0.000 0.446 158 A N 0.090 122.917 122.820 0.012 0.000 2.072 158 A HA 0.167 4.486 4.320 -0.000 0.000 0.216 158 A C 1.675 179.311 177.584 0.088 0.000 1.156 158 A CA 1.558 53.626 52.037 0.052 0.000 0.701 158 A CB -0.264 18.829 19.000 0.155 0.000 0.816 158 A HN 0.395 nan 8.150 nan 0.000 0.458 159 G N -1.297 107.548 108.800 0.074 0.000 2.708 159 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.229 159 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.229 159 G C 0.475 175.427 174.900 0.087 0.000 1.236 159 G CA 0.645 45.781 45.100 0.059 0.000 0.749 159 G HN 0.791 nan 8.290 nan 0.000 0.515 160 R N -0.358 120.223 120.500 0.136 0.000 2.561 160 R HA 0.561 4.901 4.340 -0.000 0.000 0.266 160 R C -1.223 175.217 176.300 0.234 0.000 1.091 160 R CA -0.790 55.411 56.100 0.169 0.000 0.927 160 R CB 1.091 31.470 30.300 0.132 0.000 1.240 160 R HN 0.237 nan 8.270 nan 0.000 0.449 161 I N 4.841 125.551 120.570 0.234 0.000 2.353 161 I HA 0.327 4.496 4.170 -0.000 0.000 0.293 161 I C -1.948 174.241 176.117 0.118 0.000 0.992 161 I CA -2.297 59.115 61.300 0.185 0.000 1.268 161 I CB 1.739 39.832 38.000 0.155 0.000 1.387 161 I HN 0.306 nan 8.210 nan 0.000 0.478 162 P HA 0.026 nan 4.420 nan 0.000 0.269 162 P C 0.588 177.884 177.300 -0.007 0.000 1.209 162 P CA -0.099 62.998 63.100 -0.006 0.000 0.776 162 P CB 0.733 32.347 31.700 -0.143 0.000 0.876 163 E N 2.075 122.349 120.200 0.124 0.000 2.108 163 E HA -0.324 4.026 4.350 -0.000 0.000 0.203 163 E C 1.487 178.012 176.600 -0.125 0.000 1.022 163 E CA 1.664 58.078 56.400 0.023 0.000 0.823 163 E CB -0.067 29.735 29.700 0.170 0.000 0.744 163 E HN 0.449 nan 8.360 nan 0.000 0.456 164 Q N -0.231 119.502 119.800 -0.112 0.000 2.096 164 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 164 Q C 2.364 178.245 176.000 -0.198 0.000 0.982 164 Q CA 1.315 57.023 55.803 -0.159 0.000 0.850 164 Q CB -0.135 28.527 28.738 -0.127 0.000 0.901 164 Q HN 0.473 nan 8.270 nan 0.000 0.422 165 I N 0.870 121.298 120.570 -0.237 0.000 2.286 165 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 165 I C 2.400 178.434 176.117 -0.138 0.000 1.104 165 I CA 1.010 62.172 61.300 -0.230 0.000 1.397 165 I CB -0.898 36.763 38.000 -0.565 0.000 1.072 165 I HN 0.223 nan 8.210 nan 0.000 0.417 166 L N 0.842 121.988 121.223 -0.129 0.000 2.187 166 L HA -0.161 4.178 4.340 -0.000 0.000 0.213 166 L C 2.684 179.503 176.870 -0.084 0.000 1.100 166 L CA 1.367 56.174 54.840 -0.056 0.000 0.765 166 L CB -1.136 40.912 42.059 -0.017 0.000 0.904 166 L HN 0.306 nan 8.230 nan 0.000 0.437 167 G N 0.085 108.760 108.800 -0.208 0.000 2.446 167 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 167 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 167 G C 1.708 176.397 174.900 -0.352 0.000 1.168 167 G CA 0.482 45.284 45.100 -0.496 0.000 0.771 167 G HN 0.191 nan 8.290 nan 0.000 0.551 168 K N 0.307 120.566 120.400 -0.235 0.000 2.103 168 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 168 K C 2.626 179.114 176.600 -0.187 0.000 1.052 168 K CA 0.526 56.691 56.287 -0.203 0.000 0.945 168 K CB -0.843 31.555 32.500 -0.169 0.000 0.722 168 K HN 0.286 nan 8.250 nan 0.000 0.443 169 V N 1.776 121.609 119.914 -0.135 0.000 2.343 169 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 169 V C 2.222 178.282 176.094 -0.058 0.000 1.051 169 V CA 1.912 64.161 62.300 -0.085 0.000 1.036 169 V CB -0.514 31.308 31.823 -0.003 0.000 0.654 169 V HN 0.250 nan 8.190 nan 0.000 0.451 170 S N -0.247 115.430 115.700 -0.038 0.000 2.382 170 S HA -0.091 4.378 4.470 -0.000 0.000 0.228 170 S C 1.864 176.441 174.600 -0.038 0.000 1.027 170 S CA 1.482 59.701 58.200 0.033 0.000 0.991 170 S CB -0.305 62.939 63.200 0.073 0.000 0.823 170 S HN 0.503 nan 8.310 nan 0.000 0.469 171 I N 1.642 122.125 120.570 -0.145 0.000 2.202 171 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 171 I C 2.676 178.620 176.117 -0.288 0.000 1.091 171 I CA 1.049 62.234 61.300 -0.192 0.000 1.368 171 I CB -0.430 37.443 38.000 -0.212 0.000 1.058 171 I HN 0.267 nan 8.210 nan 0.000 0.410 172 A N 0.158 122.821 122.820 -0.261 0.000 1.940 172 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 172 A C 2.390 179.842 177.584 -0.220 0.000 1.176 172 A CA 1.783 53.634 52.037 -0.309 0.000 0.631 172 A CB -0.873 18.093 19.000 -0.055 0.000 0.814 172 A HN 0.264 nan 8.150 nan 0.000 0.446 173 V N -0.099 119.750 119.914 -0.108 0.000 2.379 173 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 173 V C 2.379 178.441 176.094 -0.053 0.000 1.044 173 V CA 1.801 64.072 62.300 -0.048 0.000 1.036 173 V CB -0.600 31.218 31.823 -0.007 0.000 0.664 173 V HN 0.565 nan 8.190 nan 0.000 0.453 174 I N -0.382 120.155 120.570 -0.055 0.000 2.286 174 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 174 I C 2.523 178.587 176.117 -0.089 0.000 1.115 174 I CA 1.573 62.855 61.300 -0.031 0.000 1.392 174 I CB -0.311 37.695 38.000 0.009 0.000 1.065 174 I HN 0.263 nan 8.210 nan 0.000 0.418 175 K N 0.442 120.698 120.400 -0.241 0.000 2.155 175 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 175 K C 2.135 178.668 176.600 -0.112 0.000 1.052 175 K CA 1.231 57.332 56.287 -0.309 0.000 0.948 175 K CB -0.287 31.701 32.500 -0.854 0.000 0.728 175 K HN 0.410 nan 8.250 nan 0.000 0.448 176 G N 1.304 110.051 108.800 -0.088 0.000 2.394 176 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 176 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 176 G C 1.469 176.421 174.900 0.087 0.000 1.165 176 G CA 0.270 45.415 45.100 0.076 0.000 0.784 176 G HN 0.070 nan 8.290 nan 0.000 0.535 177 L N 0.576 121.829 121.223 0.050 0.000 2.141 177 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 177 L C 3.082 179.981 176.870 0.048 0.000 1.094 177 L CA 1.359 56.234 54.840 0.057 0.000 0.763 177 L CB -0.689 41.401 42.059 0.053 0.000 0.908 177 L HN 0.162 nan 8.230 nan 0.000 0.437 178 T N -1.302 113.281 114.554 0.049 0.000 2.812 178 T HA -0.217 4.132 4.350 -0.000 0.000 0.264 178 T C 1.693 176.427 174.700 0.055 0.000 1.042 178 T CA 1.196 63.320 62.100 0.040 0.000 1.140 178 T CB -0.303 68.585 68.868 0.033 0.000 0.870 178 T HN 0.314 nan 8.240 nan 0.000 0.445 179 Y N 1.839 122.140 120.300 0.002 0.000 2.145 179 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 179 Y C 1.986 177.900 175.900 0.024 0.000 1.145 179 Y CA 1.179 59.293 58.100 0.023 0.000 1.148 179 Y CB -0.526 37.968 38.460 0.056 0.000 0.981 179 Y HN 0.100 nan 8.280 nan 0.000 0.507 180 L N -0.062 121.178 121.223 0.028 0.000 2.046 180 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 180 L C 2.829 179.645 176.870 -0.089 0.000 1.077 180 L CA 1.714 56.509 54.840 -0.074 0.000 0.747 180 L CB -0.565 41.415 42.059 -0.132 0.000 0.896 180 L HN 0.191 nan 8.230 nan 0.000 0.432 181 R N 0.180 120.641 120.500 -0.064 0.000 2.062 181 R HA -0.145 4.194 4.340 -0.000 0.000 0.231 181 R C 2.187 178.426 176.300 -0.103 0.000 1.136 181 R CA 1.503 57.570 56.100 -0.055 0.000 0.948 181 R CB -0.038 30.249 30.300 -0.022 0.000 0.845 181 R HN 0.404 nan 8.270 nan 0.000 0.430 182 E N -0.119 120.000 120.200 -0.134 0.000 2.047 182 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 182 E C 1.861 178.309 176.600 -0.254 0.000 0.987 182 E CA 0.951 57.259 56.400 -0.153 0.000 0.799 182 E CB 0.196 29.826 29.700 -0.116 0.000 0.752 182 E HN 0.176 nan 8.360 nan 0.000 0.449 183 K N -0.288 119.844 120.400 -0.447 0.000 2.284 183 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 183 K C 1.520 177.605 176.600 -0.859 0.000 1.048 183 K CA 0.782 56.658 56.287 -0.685 0.000 0.987 183 K CB 0.277 32.170 32.500 -1.012 0.000 0.800 183 K HN 0.294 nan 8.250 nan 0.000 0.486 184 H N 0.256 119.162 119.070 -0.273 0.000 3.241 184 H HA 0.249 4.805 4.556 -0.001 0.000 0.260 184 H C -0.222 175.045 175.328 -0.102 0.000 1.084 184 H CA -0.044 55.907 56.048 -0.162 0.000 1.203 184 H CB 0.942 30.612 29.762 -0.153 0.000 1.524 184 H HN 0.020 nan 8.280 nan 0.000 0.521 185 K N 0.922 121.301 120.400 -0.036 0.000 3.167 185 K HA -0.132 4.188 4.320 -0.000 0.000 0.272 185 K C -0.249 176.353 176.600 0.003 0.000 1.137 185 K CA 0.743 57.015 56.287 -0.025 0.000 0.800 185 K CB -1.952 30.533 32.500 -0.026 0.000 1.253 185 K HN 0.470 nan 8.250 nan 0.000 0.497 186 I N -2.736 117.841 120.570 0.012 0.000 2.865 186 I HA 0.565 4.734 4.170 -0.000 0.000 0.302 186 I C 0.138 176.274 176.117 0.032 0.000 1.140 186 I CA -1.570 59.746 61.300 0.026 0.000 1.021 186 I CB 1.890 39.915 38.000 0.041 0.000 1.233 186 I HN 0.053 nan 8.210 nan 0.000 0.427 187 M N 1.641 121.279 119.600 0.063 0.000 2.267 187 M HA 0.427 4.907 4.480 -0.000 0.000 0.303 187 M C 0.516 176.904 176.300 0.147 0.000 1.164 187 M CA -0.080 55.284 55.300 0.107 0.000 1.060 187 M CB 1.117 33.793 32.600 0.128 0.000 1.455 187 M HN 0.785 nan 8.290 nan 0.000 0.483 188 H N 0.427 119.569 119.070 0.120 0.000 2.268 188 H HA 0.128 4.684 4.556 -0.000 0.000 0.304 188 H C 0.623 176.071 175.328 0.200 0.000 1.064 188 H CA 2.849 59.003 56.048 0.177 0.000 1.316 188 H CB 0.364 30.215 29.762 0.149 0.000 1.386 188 H HN 0.860 nan 8.280 nan 0.000 0.496 189 R N -1.723 119.015 120.500 0.396 0.000 3.296 189 R HA -0.155 4.184 4.340 -0.000 0.000 0.488 189 R C -0.842 175.656 176.300 0.330 0.000 0.695 189 R CA 1.002 57.292 56.100 0.316 0.000 1.396 189 R CB -1.484 28.970 30.300 0.255 0.000 2.084 189 R HN 0.441 nan 8.270 nan 0.000 0.427 190 D N 0.362 121.068 120.400 0.509 0.000 3.407 190 D HA 0.177 4.817 4.640 -0.000 0.000 0.291 190 D C -1.057 175.318 176.300 0.125 0.000 1.309 190 D CA -0.071 54.129 54.000 0.333 0.000 0.747 190 D CB 0.864 41.853 40.800 0.315 0.000 1.343 190 D HN -0.035 nan 8.370 nan 0.000 0.631 191 V N 2.722 122.594 119.914 -0.070 0.000 2.455 191 V HA 0.443 4.562 4.120 -0.000 0.000 0.273 191 V C 0.340 176.309 176.094 -0.208 0.000 1.045 191 V CA 0.285 62.414 62.300 -0.284 0.000 0.976 191 V CB 0.824 32.513 31.823 -0.224 0.000 0.993 191 V HN 0.352 nan 8.190 nan 0.000 0.475 192 K N 3.915 124.144 120.400 -0.285 0.000 2.642 192 K HA 0.487 4.806 4.320 -0.000 0.000 0.290 192 K C -2.901 173.520 176.600 -0.299 0.000 1.006 192 K CA -1.569 54.407 56.287 -0.517 0.000 0.869 192 K CB 1.207 33.176 32.500 -0.885 0.000 1.499 192 K HN 0.056 nan 8.250 nan 0.000 0.403 193 P HA -0.262 nan 4.420 nan 0.000 0.216 193 P C 1.225 178.502 177.300 -0.039 0.000 1.150 193 P CA 2.018 65.071 63.100 -0.078 0.000 0.843 193 P CB 0.059 31.756 31.700 -0.005 0.000 0.787 194 S N -2.092 113.572 115.700 -0.060 0.000 2.481 194 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 194 S C 1.433 176.035 174.600 0.004 0.000 0.996 194 S CA 0.740 58.933 58.200 -0.011 0.000 0.942 194 S CB -0.930 62.266 63.200 -0.006 0.000 0.768 194 S HN 0.046 nan 8.310 nan 0.000 0.520 195 N N 1.050 119.746 118.700 -0.007 0.000 2.251 195 N HA 0.388 5.128 4.740 -0.000 0.000 0.217 195 N C -0.814 174.729 175.510 0.055 0.000 1.124 195 N CA 0.045 53.122 53.050 0.046 0.000 0.843 195 N CB 0.318 38.858 38.487 0.087 0.000 1.024 195 N HN 0.521 nan 8.380 nan 0.000 0.501 196 I N 1.545 122.134 120.570 0.032 0.000 2.382 196 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 196 I C -0.371 175.788 176.117 0.069 0.000 1.007 196 I CA -0.473 60.857 61.300 0.050 0.000 1.142 196 I CB 1.291 39.310 38.000 0.032 0.000 1.289 196 I HN -0.303 nan 8.210 nan 0.000 0.453 197 L N 7.043 128.311 121.223 0.075 0.000 2.334 197 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 197 L C -0.171 176.749 176.870 0.082 0.000 1.036 197 L CA -1.039 53.844 54.840 0.072 0.000 0.807 197 L CB 1.843 43.936 42.059 0.057 0.000 1.231 197 L HN 0.386 nan 8.230 nan 0.000 0.438 198 V N -0.801 119.177 119.914 0.107 0.000 3.078 198 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 198 V C -1.068 175.106 176.094 0.133 0.000 1.138 198 V CA -0.659 61.743 62.300 0.170 0.000 1.007 198 V CB 1.992 34.038 31.823 0.371 0.000 1.045 198 V HN 0.960 nan 8.190 nan 0.000 0.432 199 N N 0.192 118.988 118.700 0.161 0.000 2.902 199 N HA 0.425 5.165 4.740 -0.000 0.000 0.268 199 N C 0.577 176.166 175.510 0.133 0.000 1.450 199 N CA -0.182 52.924 53.050 0.094 0.000 0.819 199 N CB 1.173 39.681 38.487 0.034 0.000 1.540 199 N HN 0.812 nan 8.380 nan 0.000 0.545 200 S N -0.883 114.863 115.700 0.078 0.000 2.453 200 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 200 S C 1.235 175.888 174.600 0.089 0.000 1.005 200 S CA 0.712 58.955 58.200 0.072 0.000 0.949 200 S CB -0.556 62.669 63.200 0.042 0.000 0.774 200 S HN 0.781 nan 8.310 nan 0.000 0.510 201 R N 0.977 121.530 120.500 0.087 0.000 2.335 201 R HA 0.415 4.755 4.340 -0.000 0.000 0.223 201 R C 1.305 177.674 176.300 0.114 0.000 0.940 201 R CA 0.529 56.678 56.100 0.082 0.000 1.086 201 R CB -0.694 29.638 30.300 0.054 0.000 1.073 201 R HN 0.443 nan 8.270 nan 0.000 0.504 202 G N 0.596 109.511 108.800 0.192 0.000 2.157 202 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.239 202 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.239 202 G C -0.431 174.544 174.900 0.125 0.000 0.982 202 G CA 0.025 45.319 45.100 0.325 0.000 0.650 202 G HN 0.511 nan 8.290 nan 0.000 0.527 203 E N -0.285 119.949 120.200 0.058 0.000 2.343 203 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 203 E C 0.242 176.799 176.600 -0.073 0.000 1.047 203 E CA -0.268 56.108 56.400 -0.040 0.000 0.874 203 E CB 1.189 30.870 29.700 -0.032 0.000 1.033 203 E HN 0.391 nan 8.360 nan 0.000 0.409 204 I N 2.563 123.073 120.570 -0.100 0.000 2.447 204 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 204 I C -0.442 175.699 176.117 0.041 0.000 1.023 204 I CA -0.628 60.625 61.300 -0.078 0.000 1.083 204 I CB 1.183 39.062 38.000 -0.202 0.000 1.245 204 I HN 0.237 nan 8.210 nan 0.000 0.434 205 K N 6.631 127.064 120.400 0.055 0.000 2.464 205 K HA 0.642 4.962 4.320 -0.000 0.000 0.253 205 K C -1.266 175.405 176.600 0.120 0.000 0.933 205 K CA -0.864 55.477 56.287 0.091 0.000 0.801 205 K CB 3.169 35.706 32.500 0.063 0.000 1.271 205 K HN 0.429 nan 8.250 nan 0.000 0.430 206 L N 1.401 122.727 121.223 0.172 0.000 2.350 206 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 206 L C 0.004 177.107 176.870 0.388 0.000 1.099 206 L CA -0.718 54.283 54.840 0.269 0.000 0.808 206 L CB 1.217 43.467 42.059 0.318 0.000 1.149 206 L HN 0.676 nan 8.230 nan 0.000 0.442 207 C N 1.129 120.666 119.300 0.395 0.000 3.259 207 C HA 0.434 4.894 4.460 -0.000 0.000 0.328 207 C C -0.715 174.366 174.990 0.151 0.000 1.425 207 C CA -0.297 58.865 59.018 0.240 0.000 1.465 207 C CB 1.478 29.284 27.740 0.109 0.000 1.890 207 C HN 1.001 nan 8.230 nan 0.000 0.450 208 D N 0.795 121.063 120.400 -0.221 0.000 2.772 208 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 208 D C -0.417 175.713 176.300 -0.282 0.000 1.143 208 D CA 1.598 55.469 54.000 -0.214 0.000 0.700 208 D CB -1.680 39.119 40.800 -0.003 0.000 1.076 208 D HN 0.551 nan 8.370 nan 0.000 0.430 209 F N -1.025 118.703 119.950 -0.370 0.000 2.370 209 F HA 0.644 5.170 4.527 -0.001 0.000 0.324 209 F C 1.341 176.982 175.800 -0.265 0.000 1.116 209 F CA -1.177 56.442 58.000 -0.635 0.000 1.123 209 F CB 0.816 39.356 39.000 -0.766 0.000 1.238 209 F HN -0.111 nan 8.300 nan 0.000 0.536 210 G N 0.590 109.390 108.800 0.000 0.000 2.457 210 G HA2 0.434 4.393 3.960 -0.000 0.000 0.316 210 G HA3 0.434 4.393 3.960 -0.000 0.000 0.316 210 G C 0.453 175.382 174.900 0.048 0.000 1.030 210 G CA -0.131 44.971 45.100 0.005 0.000 1.073 210 G HN 0.990 nan 8.290 nan 0.000 0.430 211 V N 0.404 120.313 119.914 -0.008 0.000 3.307 211 V HA 0.305 4.425 4.120 -0.000 0.000 0.253 211 V C 1.130 177.212 176.094 -0.020 0.000 1.149 211 V CA 0.847 63.149 62.300 0.004 0.000 1.112 211 V CB 0.369 32.161 31.823 -0.052 0.000 0.777 211 V HN 0.530 nan 8.190 nan 0.000 0.464 212 S N 0.829 116.508 115.700 -0.034 0.000 2.520 212 S HA 0.612 5.082 4.470 -0.000 0.000 0.324 212 S C 1.329 175.927 174.600 -0.005 0.000 1.069 212 S CA 0.097 58.282 58.200 -0.025 0.000 1.121 212 S CB 0.902 64.078 63.200 -0.040 0.000 0.971 212 S HN 0.603 nan 8.310 nan 0.000 0.463 213 G N 3.374 112.177 108.800 0.005 0.000 2.529 213 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.219 213 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.219 213 G C 1.182 176.089 174.900 0.012 0.000 1.177 213 G CA 1.345 46.454 45.100 0.014 0.000 0.773 213 G HN 0.679 nan 8.290 nan 0.000 0.573 214 Q N -0.463 119.339 119.800 0.004 0.000 2.226 214 Q HA 0.032 4.371 4.340 -0.000 0.000 0.204 214 Q C 2.280 178.279 176.000 -0.001 0.000 0.975 214 Q CA 0.938 56.742 55.803 0.002 0.000 0.866 214 Q CB -0.311 28.425 28.738 -0.004 0.000 0.915 214 Q HN 0.438 nan 8.270 nan 0.000 0.440 215 L N -0.594 120.625 121.223 -0.007 0.000 2.095 215 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 215 L C 1.846 178.712 176.870 -0.006 0.000 1.080 215 L CA 1.246 56.077 54.840 -0.014 0.000 0.759 215 L CB -0.422 41.619 42.059 -0.030 0.000 0.914 215 L HN 0.305 nan 8.230 nan 0.000 0.439 216 I N 0.077 120.653 120.570 0.010 0.000 2.143 216 I HA -0.401 3.768 4.170 -0.000 0.000 0.245 216 I C 2.040 178.180 176.117 0.039 0.000 1.068 216 I CA 1.647 62.971 61.300 0.040 0.000 1.326 216 I CB -0.592 37.448 38.000 0.067 0.000 1.028 216 I HN 0.332 nan 8.210 nan 0.000 0.412 217 D N 0.647 121.065 120.400 0.029 0.000 2.077 217 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 217 D C 2.288 178.593 176.300 0.009 0.000 0.989 217 D CA 1.751 55.766 54.000 0.026 0.000 0.831 217 D CB -0.372 40.440 40.800 0.020 0.000 0.979 217 D HN 0.215 nan 8.370 nan 0.000 0.449 218 S N -0.197 115.501 115.700 -0.003 0.000 2.547 218 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 218 S C 1.617 176.198 174.600 -0.030 0.000 0.980 218 S CA 0.473 58.666 58.200 -0.012 0.000 0.941 218 S CB -0.054 63.140 63.200 -0.010 0.000 0.763 218 S HN 0.272 nan 8.310 nan 0.000 0.532 219 M N 0.232 119.805 119.600 -0.045 0.000 2.356 219 M HA 0.301 4.781 4.480 -0.000 0.000 0.262 219 M C 1.890 178.085 176.300 -0.175 0.000 1.097 219 M CA -0.088 55.151 55.300 -0.101 0.000 0.991 219 M CB 0.126 32.667 32.600 -0.098 0.000 1.450 219 M HN 0.351 nan 8.290 nan 0.000 0.495 220 A N 0.972 123.743 122.820 -0.081 0.000 1.972 220 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 220 A C 1.624 179.152 177.584 -0.092 0.000 1.169 220 A CA 1.471 53.490 52.037 -0.029 0.000 0.635 220 A CB -0.862 18.182 19.000 0.072 0.000 0.810 220 A HN 0.592 nan 8.150 nan 0.000 0.446 221 N N -0.048 118.595 118.700 -0.094 0.000 2.635 221 N HA -0.058 4.682 4.740 -0.000 0.000 0.191 221 N C -0.541 174.911 175.510 -0.097 0.000 1.155 221 N CA 0.587 53.600 53.050 -0.062 0.000 0.927 221 N CB -0.017 38.448 38.487 -0.037 0.000 0.976 221 N HN 0.585 nan 8.380 nan 0.000 0.448 222 S N -0.969 114.572 115.700 -0.265 0.000 2.543 222 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 222 S C -1.169 173.114 174.600 -0.528 0.000 1.149 222 S CA -0.969 57.093 58.200 -0.229 0.000 0.866 222 S CB 1.352 64.466 63.200 -0.144 0.000 1.111 222 S HN 0.029 nan 8.310 nan 0.000 0.457 223 F N -0.120 119.838 119.950 0.014 0.000 2.643 223 F HA 0.586 5.113 4.527 -0.001 0.000 0.314 223 F C 0.036 175.843 175.800 0.012 0.000 1.096 223 F CA -1.214 56.796 58.000 0.017 0.000 0.953 223 F CB 1.634 40.645 39.000 0.018 0.000 1.345 223 F HN 0.601 nan 8.300 nan 0.000 0.468 224 V N 2.470 122.525 119.914 0.234 0.000 2.458 224 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 224 V C 0.907 177.047 176.094 0.076 0.000 1.009 224 V CA 0.984 63.353 62.300 0.116 0.000 1.091 224 V CB 0.405 32.292 31.823 0.106 0.000 0.960 224 V HN 0.894 nan 8.190 nan 0.000 0.476 225 G N 4.479 113.306 108.800 0.044 0.000 2.650 225 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.214 225 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.214 225 G C 0.943 175.837 174.900 -0.010 0.000 1.136 225 G CA 0.861 45.977 45.100 0.028 0.000 0.789 225 G HN 0.881 nan 8.290 nan 0.000 0.536 226 T N -0.374 114.153 114.554 -0.046 0.000 3.074 226 T HA 0.210 4.560 4.350 -0.000 0.000 0.182 226 T C 0.901 175.471 174.700 -0.217 0.000 0.747 226 T CA -0.634 61.403 62.100 -0.107 0.000 1.884 226 T CB -0.044 68.758 68.868 -0.110 0.000 2.388 226 T HN 0.110 nan 8.240 nan 0.000 0.421 227 R N 1.862 122.129 120.500 -0.388 0.000 2.502 227 R HA 0.442 4.781 4.340 -0.000 0.000 0.292 227 R C -0.379 175.671 176.300 -0.417 0.000 0.998 227 R CA 0.019 55.652 56.100 -0.777 0.000 1.056 227 R CB -0.128 29.564 30.300 -1.014 0.000 0.939 227 R HN 0.378 nan 8.270 nan 0.000 0.411 228 S N 2.043 117.544 115.700 -0.332 0.000 2.475 228 S HA 0.362 4.832 4.470 -0.000 0.000 0.298 228 S C -0.399 174.107 174.600 -0.157 0.000 1.119 228 S CA -0.705 57.417 58.200 -0.130 0.000 1.085 228 S CB 0.512 63.687 63.200 -0.042 0.000 1.028 228 S HN 0.590 nan 8.310 nan 0.000 0.489 229 Y N 2.517 122.922 120.300 0.175 0.000 2.607 229 Y HA 0.370 4.920 4.550 -0.000 0.000 0.266 229 Y C 0.719 176.756 175.900 0.229 0.000 1.178 229 Y CA -0.308 57.940 58.100 0.246 0.000 1.226 229 Y CB 0.087 38.655 38.460 0.180 0.000 1.144 229 Y HN 0.394 nan 8.280 nan 0.000 0.528 230 M N 0.884 120.580 119.600 0.160 0.000 2.235 230 M HA 0.163 4.643 4.480 -0.000 0.000 0.351 230 M C 0.690 176.857 176.300 -0.222 0.000 1.178 230 M CA -0.294 54.986 55.300 -0.033 0.000 1.143 230 M CB 0.873 33.356 32.600 -0.195 0.000 1.530 230 M HN 0.237 nan 8.290 nan 0.000 0.461 231 S N 2.788 118.255 115.700 -0.389 0.000 2.584 231 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 231 S C -2.087 172.052 174.600 -0.768 0.000 1.346 231 S CA -1.151 56.504 58.200 -0.907 0.000 1.018 231 S CB 0.322 63.249 63.200 -0.454 0.000 0.899 231 S HN 0.461 nan 8.310 nan 0.000 0.542 232 P HA -0.172 nan 4.420 nan 0.000 0.216 232 P C 1.651 178.741 177.300 -0.349 0.000 1.150 232 P CA 1.420 64.183 63.100 -0.562 0.000 0.837 232 P CB -0.095 31.273 31.700 -0.553 0.000 0.786 233 E N 0.429 120.452 120.200 -0.295 0.000 2.106 233 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 233 E C 2.141 178.659 176.600 -0.136 0.000 0.984 233 E CA 1.075 57.393 56.400 -0.136 0.000 0.806 233 E CB -0.817 28.867 29.700 -0.027 0.000 0.750 233 E HN 0.190 nan 8.360 nan 0.000 0.458 234 R N 0.610 120.936 120.500 -0.290 0.000 2.092 234 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 234 R C 2.707 178.780 176.300 -0.377 0.000 1.119 234 R CA 0.844 56.626 56.100 -0.531 0.000 0.970 234 R CB -0.197 29.588 30.300 -0.857 0.000 0.864 234 R HN 0.202 nan 8.270 nan 0.000 0.440 235 L N 0.328 121.358 121.223 -0.322 0.000 2.265 235 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 235 L C 1.996 178.767 176.870 -0.165 0.000 1.117 235 L CA 1.348 56.043 54.840 -0.242 0.000 0.782 235 L CB -0.173 41.750 42.059 -0.228 0.000 0.914 235 L HN 0.288 nan 8.230 nan 0.000 0.441 236 Q N -0.992 118.720 119.800 -0.147 0.000 2.384 236 Q HA 0.255 4.594 4.340 -0.000 0.000 0.207 236 Q C 0.803 176.755 176.000 -0.080 0.000 0.904 236 Q CA 0.393 56.139 55.803 -0.096 0.000 0.933 236 Q CB 1.007 29.692 28.738 -0.088 0.000 1.077 236 Q HN 0.490 nan 8.270 nan 0.000 0.522 237 G N -0.477 108.281 108.800 -0.070 0.000 2.341 237 G HA2 0.035 3.995 3.960 -0.000 0.000 0.299 237 G HA3 0.035 3.995 3.960 -0.000 0.000 0.299 237 G C 0.234 175.162 174.900 0.046 0.000 1.274 237 G CA 0.028 45.090 45.100 -0.064 0.000 0.853 237 G HN -0.030 nan 8.290 nan 0.000 0.493 238 T N -2.218 112.332 114.554 -0.006 0.000 2.951 238 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 238 T C 0.936 175.746 174.700 0.183 0.000 1.073 238 T CA 1.271 63.434 62.100 0.105 0.000 1.134 238 T CB -0.285 68.583 68.868 0.000 0.000 0.884 238 T HN 0.410 nan 8.240 nan 0.000 0.479 239 H N 2.726 121.858 119.070 0.104 0.000 3.792 239 H HA 0.346 4.902 4.556 -0.001 0.000 0.229 239 H C -0.355 175.052 175.328 0.133 0.000 1.632 239 H CA -0.866 55.214 56.048 0.053 0.000 1.522 239 H CB -1.684 28.095 29.762 0.028 0.000 1.822 239 H HN 0.749 nan 8.280 nan 0.000 0.672 240 Y N -1.844 118.507 120.300 0.085 0.000 2.655 240 Y HA 0.652 5.202 4.550 -0.001 0.000 0.336 240 Y C -0.317 175.605 175.900 0.036 0.000 1.154 240 Y CA -1.006 57.116 58.100 0.036 0.000 1.055 240 Y CB 1.155 39.617 38.460 0.004 0.000 1.295 240 Y HN 0.170 nan 8.280 nan 0.000 0.465 241 S N -0.438 115.298 115.700 0.060 0.000 3.636 241 S HA 0.221 4.691 4.470 -0.000 0.000 0.304 241 S C 0.612 175.289 174.600 0.128 0.000 1.165 241 S CA 0.140 58.330 58.200 -0.018 0.000 1.244 241 S CB 0.183 63.349 63.200 -0.057 0.000 1.621 241 S HN 1.527 nan 8.310 nan 0.000 0.537 242 V N 1.552 121.513 119.914 0.079 0.000 2.469 242 V HA -0.075 4.045 4.120 -0.000 0.000 0.251 242 V C 2.265 178.423 176.094 0.106 0.000 1.064 242 V CA 2.154 64.511 62.300 0.094 0.000 1.066 242 V CB -1.259 30.598 31.823 0.056 0.000 0.667 242 V HN 0.671 nan 8.190 nan 0.000 0.461 243 Q N 0.552 120.409 119.800 0.095 0.000 2.226 243 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 243 Q C 2.573 178.652 176.000 0.132 0.000 0.975 243 Q CA 1.875 57.733 55.803 0.092 0.000 0.866 243 Q CB -0.696 28.086 28.738 0.074 0.000 0.915 243 Q HN 0.756 nan 8.270 nan 0.000 0.440 244 S N 0.866 116.665 115.700 0.165 0.000 2.383 244 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 244 S C 1.205 175.921 174.600 0.192 0.000 1.030 244 S CA 1.310 59.613 58.200 0.172 0.000 1.002 244 S CB -0.008 63.311 63.200 0.198 0.000 0.829 244 S HN 0.300 nan 8.310 nan 0.000 0.467 245 D N 0.843 121.345 120.400 0.170 0.000 2.264 245 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 245 D C 1.807 178.174 176.300 0.111 0.000 0.966 245 D CA 0.520 54.607 54.000 0.145 0.000 0.864 245 D CB -0.150 40.733 40.800 0.138 0.000 0.933 245 D HN 0.368 nan 8.370 nan 0.000 0.499 246 I N 0.295 120.928 120.570 0.105 0.000 2.286 246 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 246 I C 2.364 178.510 176.117 0.047 0.000 1.104 246 I CA 0.615 61.940 61.300 0.041 0.000 1.397 246 I CB -1.157 36.852 38.000 0.014 0.000 1.072 246 I HN 0.266 nan 8.210 nan 0.000 0.417 247 W N 2.337 123.617 121.300 -0.032 0.000 2.335 247 W HA -0.233 4.428 4.660 0.000 0.000 0.311 247 W C 2.465 178.983 176.519 -0.001 0.000 1.213 247 W CA 1.987 59.313 57.345 -0.032 0.000 1.274 247 W CB -0.480 28.966 29.460 -0.024 0.000 1.148 247 W HN 0.099 nan 8.180 nan 0.000 0.498 248 S N 1.072 116.933 115.700 0.269 0.000 2.368 248 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 248 S C 1.918 176.547 174.600 0.048 0.000 1.030 248 S CA 1.756 60.091 58.200 0.224 0.000 0.999 248 S CB -0.748 62.588 63.200 0.226 0.000 0.844 248 S HN 0.418 nan 8.310 nan 0.000 0.459 249 M N 1.773 121.372 119.600 -0.001 0.000 2.159 249 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 249 M C 2.079 178.341 176.300 -0.064 0.000 1.063 249 M CA 1.780 57.065 55.300 -0.025 0.000 1.110 249 M CB -0.654 31.940 32.600 -0.010 0.000 1.374 249 M HN 0.387 nan 8.290 nan 0.000 0.411 250 G N 0.746 109.440 108.800 -0.177 0.000 2.433 250 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.216 250 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.216 250 G C 1.302 176.019 174.900 -0.304 0.000 1.186 250 G CA 0.921 45.850 45.100 -0.284 0.000 0.779 250 G HN 0.452 nan 8.290 nan 0.000 0.543 251 L N 1.204 122.201 121.223 -0.377 0.000 2.079 251 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 251 L C 3.002 179.851 176.870 -0.036 0.000 1.081 251 L CA 2.191 56.865 54.840 -0.277 0.000 0.752 251 L CB -0.427 41.491 42.059 -0.235 0.000 0.896 251 L HN 0.187 nan 8.230 nan 0.000 0.433 252 S N -0.609 115.130 115.700 0.065 0.000 2.382 252 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 252 S C 1.910 176.545 174.600 0.057 0.000 1.027 252 S CA 1.553 59.815 58.200 0.104 0.000 0.991 252 S CB -0.436 62.773 63.200 0.014 0.000 0.823 252 S HN 0.422 nan 8.310 nan 0.000 0.469 253 L N 1.011 122.246 121.223 0.019 0.000 2.056 253 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 253 L C 2.332 179.178 176.870 -0.040 0.000 1.078 253 L CA 0.803 55.675 54.840 0.054 0.000 0.749 253 L CB -0.654 41.480 42.059 0.125 0.000 0.901 253 L HN 0.194 nan 8.230 nan 0.000 0.433 254 V N -0.088 119.731 119.914 -0.158 0.000 2.343 254 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 254 V C 2.473 178.507 176.094 -0.100 0.000 1.051 254 V CA 2.046 64.208 62.300 -0.230 0.000 1.036 254 V CB -0.522 31.127 31.823 -0.290 0.000 0.654 254 V HN 0.531 nan 8.190 nan 0.000 0.451 255 E N -0.129 120.054 120.200 -0.027 0.000 2.085 255 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 255 E C 2.222 178.876 176.600 0.091 0.000 0.994 255 E CA 1.713 58.145 56.400 0.053 0.000 0.801 255 E CB -0.143 29.657 29.700 0.166 0.000 0.743 255 E HN 0.549 nan 8.360 nan 0.000 0.453 256 M N -0.119 119.541 119.600 0.100 0.000 2.288 256 M HA 0.003 4.483 4.480 -0.000 0.000 0.266 256 M C 2.365 178.762 176.300 0.162 0.000 1.072 256 M CA 0.992 56.374 55.300 0.136 0.000 1.132 256 M CB 0.086 32.769 32.600 0.138 0.000 1.386 256 M HN 0.210 nan 8.290 nan 0.000 0.432 257 A N -0.444 122.456 122.820 0.132 0.000 1.969 257 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 257 A C 2.039 179.817 177.584 0.323 0.000 1.169 257 A CA 1.439 53.586 52.037 0.184 0.000 0.635 257 A CB -0.343 18.565 19.000 -0.155 0.000 0.810 257 A HN 0.334 nan 8.150 nan 0.000 0.445 258 V N -2.610 117.431 119.914 0.212 0.000 3.570 258 V HA 0.386 4.506 4.120 -0.000 0.000 0.257 258 V C 1.710 177.901 176.094 0.161 0.000 1.272 258 V CA 0.965 63.427 62.300 0.270 0.000 1.079 258 V CB 0.296 32.222 31.823 0.172 0.000 0.829 258 V HN 1.010 nan 8.190 nan 0.000 0.454 259 G N 1.829 110.703 108.800 0.124 0.000 2.179 259 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 259 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 259 G C 0.236 175.183 174.900 0.077 0.000 0.990 259 G CA 0.206 45.358 45.100 0.085 0.000 0.646 259 G HN 0.807 nan 8.290 nan 0.000 0.517 260 R N -2.076 118.474 120.500 0.085 0.000 2.690 260 R HA 0.574 4.914 4.340 -0.000 0.000 0.269 260 R C -0.350 176.016 176.300 0.111 0.000 1.037 260 R CA -1.083 55.077 56.100 0.099 0.000 0.877 260 R CB 0.369 30.712 30.300 0.072 0.000 1.255 260 R HN 0.593 nan 8.270 nan 0.000 0.467 261 Y N 4.081 124.389 120.300 0.013 0.000 2.802 261 Y HA 0.087 4.637 4.550 -0.001 0.000 0.333 261 Y C -1.594 174.272 175.900 -0.057 0.000 1.244 261 Y CA -1.019 57.068 58.100 -0.021 0.000 1.558 261 Y CB 0.838 39.269 38.460 -0.049 0.000 1.233 261 Y HN 0.562 nan 8.280 nan 0.000 0.547 262 P HA 0.079 nan 4.420 nan 0.000 0.255 262 P C -0.561 176.465 177.300 -0.458 0.000 1.301 262 P CA 0.870 63.739 63.100 -0.386 0.000 0.817 262 P CB 0.054 31.550 31.700 -0.341 0.000 1.259 263 I N 2.611 122.798 120.570 -0.639 0.000 2.447 263 I HA 0.313 4.482 4.170 -0.000 0.000 0.287 263 I C -2.269 173.675 176.117 -0.289 0.000 1.023 263 I CA -2.900 58.108 61.300 -0.486 0.000 1.083 263 I CB 2.568 40.310 38.000 -0.431 0.000 1.245 263 I HN -0.230 nan 8.210 nan 0.000 0.434 264 P HA 0.281 nan 4.420 nan 0.000 0.272 264 P C -2.696 174.419 177.300 -0.308 0.000 1.230 264 P CA -1.480 61.289 63.100 -0.552 0.000 0.788 264 P CB -0.276 31.183 31.700 -0.402 0.000 0.949 265 P HA 0.236 nan 4.420 nan 0.000 0.274 265 P C -2.299 174.959 177.300 -0.070 0.000 1.231 265 P CA -1.393 61.633 63.100 -0.123 0.000 0.790 265 P CB -1.302 30.366 31.700 -0.053 0.000 0.951 266 P HA -0.005 nan 4.420 nan 0.000 0.262 266 P C -0.139 177.166 177.300 0.008 0.000 1.182 266 P CA 0.443 63.543 63.100 0.000 0.000 0.761 266 P CB 0.068 31.793 31.700 0.042 0.000 0.795 267 D N 2.180 122.585 120.400 0.009 0.000 2.478 267 D HA 0.046 4.686 4.640 -0.000 0.000 0.234 267 D C 1.445 177.759 176.300 0.023 0.000 1.154 267 D CA 0.523 54.531 54.000 0.014 0.000 0.874 267 D CB 0.717 41.524 40.800 0.012 0.000 1.198 267 D HN 0.325 nan 8.370 nan 0.000 0.455 268 A N 4.352 127.184 122.820 0.021 0.000 1.881 268 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 268 A C 1.928 179.529 177.584 0.029 0.000 1.215 268 A CA 1.770 53.820 52.037 0.022 0.000 0.648 268 A CB -0.470 18.540 19.000 0.017 0.000 0.832 268 A HN 0.691 nan 8.150 nan 0.000 0.455 269 K N -1.050 119.366 120.400 0.026 0.000 2.365 269 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 269 K C 1.827 178.449 176.600 0.036 0.000 1.042 269 K CA 0.702 57.007 56.287 0.029 0.000 0.987 269 K CB 0.033 32.546 32.500 0.021 0.000 0.779 269 K HN 0.693 nan 8.250 nan 0.000 0.484 270 E N 0.963 121.184 120.200 0.036 0.000 2.338 270 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 270 E C 1.745 178.387 176.600 0.069 0.000 1.007 270 E CA 0.296 56.719 56.400 0.038 0.000 0.849 270 E CB 0.170 29.887 29.700 0.028 0.000 0.774 270 E HN 0.223 nan 8.360 nan 0.000 0.506 271 L N 0.519 121.797 121.223 0.092 0.000 2.023 271 L HA -0.129 4.210 4.340 -0.000 0.000 0.205 271 L C 2.151 179.154 176.870 0.221 0.000 1.073 271 L CA 1.251 56.189 54.840 0.164 0.000 0.745 271 L CB -0.107 42.019 42.059 0.111 0.000 0.900 271 L HN 0.065 nan 8.230 nan 0.000 0.435 272 E N -0.236 120.046 120.200 0.136 0.000 2.502 272 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 272 E C 1.976 178.628 176.600 0.088 0.000 1.062 272 E CA -0.058 56.421 56.400 0.131 0.000 0.867 272 E CB 0.278 30.027 29.700 0.081 0.000 0.888 272 E HN 0.338 nan 8.360 nan 0.000 0.510 273 L N 0.586 121.847 121.223 0.064 0.000 2.005 273 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 273 L C 2.156 179.014 176.870 -0.020 0.000 1.072 273 L CA 1.671 56.524 54.840 0.022 0.000 0.744 273 L CB -0.498 41.570 42.059 0.016 0.000 0.895 273 L HN 0.249 nan 8.230 nan 0.000 0.433 274 M N -1.424 118.151 119.600 -0.043 0.000 2.086 274 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 274 M C 0.664 176.703 176.300 -0.435 0.000 1.067 274 M CA 1.549 56.697 55.300 -0.252 0.000 1.116 274 M CB -0.493 31.910 32.600 -0.328 0.000 1.348 274 M HN -0.033 nan 8.290 nan 0.000 0.407 308 M N 1.633 121.234 119.600 0.002 0.000 2.578 308 M HA 0.761 5.241 4.480 -0.000 0.000 0.321 308 M C 0.060 176.370 176.300 0.017 0.000 1.182 308 M CA -0.390 54.915 55.300 0.008 0.000 0.965 308 M CB 2.483 35.083 32.600 -0.000 0.000 1.694 308 M HN 0.564 nan 8.290 nan 0.000 0.461 309 A N 2.784 125.625 122.820 0.035 0.000 2.271 309 A HA 0.456 4.776 4.320 -0.000 0.000 0.288 309 A C 0.871 178.494 177.584 0.064 0.000 1.094 309 A CA -0.507 51.562 52.037 0.052 0.000 0.828 309 A CB 0.257 19.302 19.000 0.074 0.000 1.091 309 A HN 0.982 nan 8.150 nan 0.000 0.493 310 I N -0.498 120.119 120.570 0.079 0.000 2.076 310 I HA -0.238 3.932 4.170 -0.000 0.000 0.237 310 I C 2.149 178.337 176.117 0.118 0.000 1.059 310 I CA 2.059 63.408 61.300 0.082 0.000 1.317 310 I CB -0.519 37.531 38.000 0.085 0.000 1.037 310 I HN 0.827 nan 8.210 nan 0.000 0.398 311 F N 1.738 121.695 119.950 0.011 0.000 2.126 311 F HA -0.254 4.272 4.527 -0.000 0.000 0.299 311 F C 2.580 178.397 175.800 0.029 0.000 1.096 311 F CA 2.080 60.087 58.000 0.012 0.000 1.255 311 F CB -0.384 38.620 39.000 0.007 0.000 0.997 311 F HN 0.083 nan 8.300 nan 0.000 0.479 312 E N 0.024 120.248 120.200 0.041 0.000 2.086 312 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 312 E C 2.187 178.759 176.600 -0.048 0.000 1.012 312 E CA 1.769 58.150 56.400 -0.030 0.000 0.812 312 E CB -0.447 29.289 29.700 0.061 0.000 0.743 312 E HN 0.452 nan 8.360 nan 0.000 0.453 313 L N 0.597 121.812 121.223 -0.014 0.000 2.056 313 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 313 L C 2.096 178.965 176.870 -0.000 0.000 1.078 313 L CA 1.533 56.384 54.840 0.018 0.000 0.749 313 L CB -0.314 41.759 42.059 0.022 0.000 0.901 313 L HN 0.214 nan 8.230 nan 0.000 0.433 314 L N -0.717 120.453 121.223 -0.088 0.000 2.109 314 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 314 L C 2.207 178.950 176.870 -0.213 0.000 1.086 314 L CA 1.639 56.405 54.840 -0.124 0.000 0.760 314 L CB -0.765 41.225 42.059 -0.115 0.000 0.910 314 L HN 0.351 nan 8.230 nan 0.000 0.437 315 D N -0.794 119.360 120.400 -0.410 0.000 2.178 315 D HA -0.241 4.398 4.640 -0.000 0.000 0.202 315 D C 2.078 178.238 176.300 -0.232 0.000 0.974 315 D CA 0.904 54.627 54.000 -0.463 0.000 0.841 315 D CB 0.032 40.367 40.800 -0.776 0.000 0.953 315 D HN 0.223 nan 8.370 nan 0.000 0.478 316 Y N 0.524 120.702 120.300 -0.204 0.000 2.114 316 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 316 Y C 2.052 177.902 175.900 -0.084 0.000 1.143 316 Y CA 1.528 59.560 58.100 -0.113 0.000 1.135 316 Y CB -0.132 38.285 38.460 -0.072 0.000 0.980 316 Y HN 0.007 nan 8.280 nan 0.000 0.499 317 I N -1.240 119.409 120.570 0.131 0.000 2.264 317 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 317 I C 2.030 178.089 176.117 -0.097 0.000 1.111 317 I CA 1.177 62.523 61.300 0.077 0.000 1.382 317 I CB -0.363 37.655 38.000 0.030 0.000 1.060 317 I HN 0.114 nan 8.210 nan 0.000 0.418 318 V N 0.400 120.221 119.914 -0.155 0.000 2.379 318 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 318 V C 1.615 177.608 176.094 -0.169 0.000 1.035 318 V CA 1.551 63.738 62.300 -0.188 0.000 1.035 318 V CB -0.422 31.294 31.823 -0.177 0.000 0.673 318 V HN 0.421 nan 8.190 nan 0.000 0.457 319 N N -0.765 117.820 118.700 -0.191 0.000 2.254 319 N HA 0.111 4.851 4.740 -0.000 0.000 0.190 319 N C 0.450 175.819 175.510 -0.234 0.000 1.107 319 N CA 0.181 53.120 53.050 -0.184 0.000 0.869 319 N CB 0.665 39.051 38.487 -0.169 0.000 0.983 319 N HN 0.449 nan 8.380 nan 0.000 0.487 320 E N 1.050 121.050 120.200 -0.334 0.000 2.235 320 E HA 0.386 4.735 4.350 -0.000 0.000 0.265 320 E C -2.404 174.058 176.600 -0.229 0.000 0.940 320 E CA -1.973 54.162 56.400 -0.441 0.000 0.819 320 E CB 1.414 30.441 29.700 -1.121 0.000 1.206 320 E HN -0.036 nan 8.360 nan 0.000 0.409 321 P HA 0.093 nan 4.420 nan 0.000 0.268 321 P C -2.326 174.994 177.300 0.034 0.000 1.205 321 P CA -0.917 62.158 63.100 -0.042 0.000 0.771 321 P CB -0.518 31.162 31.700 -0.034 0.000 0.858 322 P HA 0.157 nan 4.420 nan 0.000 0.270 322 P C -2.282 175.021 177.300 0.004 0.000 1.223 322 P CA -1.209 61.955 63.100 0.106 0.000 0.785 322 P CB -1.008 30.746 31.700 0.089 0.000 0.923 323 P HA 0.217 nan 4.420 nan 0.000 0.271 323 P C -0.503 176.688 177.300 -0.182 0.000 1.218 323 P CA 0.186 63.212 63.100 -0.122 0.000 0.780 323 P CB 0.763 32.345 31.700 -0.198 0.000 0.901 324 K N 1.221 121.523 120.400 -0.163 0.000 2.328 324 K HA 0.494 4.813 4.320 -0.000 0.000 0.246 324 K C -0.115 176.352 176.600 -0.221 0.000 0.955 324 K CA -1.020 55.156 56.287 -0.184 0.000 0.817 324 K CB 1.562 33.990 32.500 -0.120 0.000 1.208 324 K HN 0.344 nan 8.250 nan 0.000 0.432 325 L N 3.499 124.541 121.223 -0.300 0.000 2.461 325 L HA 0.179 4.518 4.340 -0.000 0.000 0.272 325 L C -1.778 175.013 176.870 -0.132 0.000 1.197 325 L CA -1.679 52.978 54.840 -0.304 0.000 0.836 325 L CB -0.023 41.706 42.059 -0.549 0.000 1.105 325 L HN 0.391 nan 8.230 nan 0.000 0.477 326 P HA -0.025 nan 4.420 nan 0.000 0.265 326 P C -0.388 176.900 177.300 -0.020 0.000 1.193 326 P CA -0.123 62.956 63.100 -0.035 0.000 0.765 326 P CB 0.925 32.586 31.700 -0.065 0.000 0.823 327 S N 1.736 117.412 115.700 -0.041 0.000 2.562 327 S HA 0.402 4.871 4.470 -0.000 0.000 0.281 327 S C 1.385 175.946 174.600 -0.064 0.000 1.333 327 S CA 1.061 59.241 58.200 -0.035 0.000 1.052 327 S CB -0.655 62.525 63.200 -0.032 0.000 0.884 327 S HN 0.867 nan 8.310 nan 0.000 0.506 328 G N 2.911 111.678 108.800 -0.054 0.000 2.604 328 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.205 328 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.205 328 G C 0.735 175.548 174.900 -0.145 0.000 1.186 328 G CA 0.183 45.230 45.100 -0.088 0.000 0.753 328 G HN 1.248 nan 8.290 nan 0.000 0.526 329 V N 1.584 121.325 119.914 -0.289 0.000 3.633 329 V HA 0.608 4.727 4.120 -0.000 0.000 0.283 329 V C -0.097 175.583 176.094 -0.691 0.000 1.305 329 V CA 0.426 62.427 62.300 -0.498 0.000 1.153 329 V CB -0.500 30.879 31.823 -0.741 0.000 0.950 329 V HN 0.277 nan 8.190 nan 0.000 0.432 330 F N 0.176 120.083 119.950 -0.071 0.000 2.563 330 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 330 F C 0.715 176.545 175.800 0.049 0.000 1.076 330 F CA -0.784 57.239 58.000 0.038 0.000 0.921 330 F CB 1.636 40.674 39.000 0.064 0.000 1.209 330 F HN -0.047 nan 8.300 nan 0.000 0.462 331 S N 2.180 118.058 115.700 0.297 0.000 2.558 331 S HA 0.046 4.516 4.470 -0.000 0.000 0.287 331 S C 1.092 175.806 174.600 0.191 0.000 1.321 331 S CA -0.474 57.849 58.200 0.206 0.000 1.048 331 S CB 0.356 63.691 63.200 0.225 0.000 0.844 331 S HN 0.711 nan 8.310 nan 0.000 0.512 332 L N 1.518 122.818 121.223 0.128 0.000 2.127 332 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 332 L C 2.673 179.626 176.870 0.138 0.000 1.089 332 L CA 1.733 56.633 54.840 0.101 0.000 0.757 332 L CB -0.629 41.473 42.059 0.072 0.000 0.899 332 L HN 0.732 nan 8.230 nan 0.000 0.434 333 E N -0.780 119.539 120.200 0.197 0.000 2.107 333 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 333 E C 1.883 178.679 176.600 0.327 0.000 0.982 333 E CA 0.898 57.475 56.400 0.295 0.000 0.809 333 E CB -0.158 29.729 29.700 0.311 0.000 0.756 333 E HN 0.274 nan 8.360 nan 0.000 0.459 334 F N 1.875 121.767 119.950 -0.097 0.000 2.113 334 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 334 F C 1.884 177.493 175.800 -0.318 0.000 1.103 334 F CA 1.511 59.148 58.000 -0.606 0.000 1.248 334 F CB -0.526 38.127 39.000 -0.578 0.000 0.999 334 F HN -0.011 nan 8.300 nan 0.000 0.475 335 Q N -0.649 119.067 119.800 -0.140 0.000 2.135 335 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 335 Q C 1.776 177.688 176.000 -0.146 0.000 0.981 335 Q CA 2.072 57.737 55.803 -0.231 0.000 0.856 335 Q CB -0.407 28.272 28.738 -0.099 0.000 0.902 335 Q HN 0.506 nan 8.270 nan 0.000 0.425 336 D N -0.338 120.066 120.400 0.007 0.000 2.194 336 D HA -0.126 4.513 4.640 -0.000 0.000 0.204 336 D C 1.490 177.799 176.300 0.015 0.000 0.964 336 D CA 0.343 54.381 54.000 0.064 0.000 0.846 336 D CB -0.023 40.891 40.800 0.190 0.000 0.962 336 D HN 0.180 nan 8.370 nan 0.000 0.490 337 F N 0.848 120.673 119.950 -0.208 0.000 2.075 337 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 337 F C 2.208 177.787 175.800 -0.368 0.000 1.113 337 F CA 1.936 59.629 58.000 -0.513 0.000 1.218 337 F CB -0.586 38.156 39.000 -0.430 0.000 0.984 337 F HN 0.008 nan 8.300 nan 0.000 0.472 338 V N -0.245 119.518 119.914 -0.251 0.000 2.407 338 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 338 V C 2.066 177.943 176.094 -0.361 0.000 1.055 338 V CA 2.236 64.307 62.300 -0.382 0.000 1.049 338 V CB -1.126 30.413 31.823 -0.474 0.000 0.662 338 V HN 0.365 nan 8.190 nan 0.000 0.455 339 N N 1.123 119.657 118.700 -0.276 0.000 2.094 339 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 339 N C 1.758 177.152 175.510 -0.193 0.000 1.023 339 N CA 1.811 54.739 53.050 -0.203 0.000 0.857 339 N CB -0.477 37.934 38.487 -0.127 0.000 1.013 339 N HN 0.475 nan 8.380 nan 0.000 0.426 340 K N 0.284 120.547 120.400 -0.227 0.000 2.211 340 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 340 K C 2.013 178.465 176.600 -0.247 0.000 1.050 340 K CA 0.363 56.525 56.287 -0.208 0.000 0.945 340 K CB -0.538 31.827 32.500 -0.226 0.000 0.732 340 K HN 0.266 nan 8.250 nan 0.000 0.451 341 C N 0.282 119.365 119.300 -0.362 0.000 2.464 341 C HA 0.103 4.563 4.460 -0.000 0.000 0.278 341 C C 2.023 176.874 174.990 -0.232 0.000 1.375 341 C CA 0.092 58.915 59.018 -0.326 0.000 1.761 341 C CB -0.462 27.017 27.740 -0.435 0.000 1.944 341 C HN 0.292 nan 8.230 nan 0.000 0.509 342 L N 0.497 121.551 121.223 -0.281 0.000 2.791 342 L HA 0.327 4.667 4.340 -0.000 0.000 0.239 342 L C -0.040 176.848 176.870 0.030 0.000 1.203 342 L CA 0.045 54.674 54.840 -0.351 0.000 1.002 342 L CB -0.285 41.425 42.059 -0.581 0.000 1.295 342 L HN 0.274 nan 8.230 nan 0.000 0.504 343 I N 0.465 121.083 120.570 0.080 0.000 2.556 343 I HA -0.035 4.134 4.170 -0.000 0.000 0.284 343 I C 1.451 177.696 176.117 0.214 0.000 1.114 343 I CA 0.206 61.573 61.300 0.111 0.000 1.418 343 I CB 1.097 39.120 38.000 0.038 0.000 1.394 343 I HN 0.184 nan 8.210 nan 0.000 0.552 344 K N 3.521 124.020 120.400 0.165 0.000 2.097 344 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 344 K C 0.951 177.554 176.600 0.005 0.000 1.049 344 K CA 0.811 57.140 56.287 0.070 0.000 0.933 344 K CB -0.098 32.403 32.500 0.001 0.000 0.717 344 K HN 0.540 nan 8.250 nan 0.000 0.442 345 N N 1.341 120.052 118.700 0.019 0.000 2.420 345 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 345 N C -2.196 173.327 175.510 0.022 0.000 1.144 345 N CA -1.486 51.568 53.050 0.006 0.000 0.952 345 N CB 1.440 39.929 38.487 0.004 0.000 1.081 345 N HN -0.138 nan 8.380 nan 0.000 0.480 346 P HA -0.018 nan 4.420 nan 0.000 0.221 346 P C 0.679 177.995 177.300 0.027 0.000 1.150 346 P CA 0.837 63.958 63.100 0.035 0.000 0.800 346 P CB 0.238 31.960 31.700 0.037 0.000 0.787 347 A N -0.146 122.683 122.820 0.014 0.000 1.930 347 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 347 A C 2.303 179.891 177.584 0.008 0.000 1.176 347 A CA 1.091 53.133 52.037 0.008 0.000 0.632 347 A CB -1.033 17.966 19.000 -0.001 0.000 0.819 347 A HN 0.113 nan 8.150 nan 0.000 0.445 348 E N -0.155 120.050 120.200 0.009 0.000 2.107 348 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 348 E C 1.150 177.755 176.600 0.008 0.000 0.982 348 E CA -0.125 56.279 56.400 0.007 0.000 0.809 348 E CB -0.025 29.680 29.700 0.007 0.000 0.756 348 E HN 0.525 nan 8.360 nan 0.000 0.459 349 R N 0.630 121.140 120.500 0.016 0.000 2.678 349 R HA 0.018 4.358 4.340 -0.000 0.000 0.264 349 R C -0.545 175.749 176.300 -0.011 0.000 0.995 349 R CA 0.377 56.483 56.100 0.011 0.000 1.098 349 R CB 0.447 30.775 30.300 0.047 0.000 0.949 349 R HN 0.008 nan 8.270 nan 0.000 0.422 350 A N 3.201 125.993 122.820 -0.046 0.000 2.425 350 A HA 0.133 4.453 4.320 -0.000 0.000 0.242 350 A C -0.404 177.157 177.584 -0.039 0.000 1.077 350 A CA -0.085 51.922 52.037 -0.050 0.000 0.781 350 A CB 0.187 19.126 19.000 -0.101 0.000 1.020 350 A HN 0.902 nan 8.150 nan 0.000 0.494 351 D N 0.636 121.027 120.400 -0.016 0.000 2.494 351 D HA 0.326 4.965 4.640 -0.000 0.000 0.259 351 D C 1.000 177.299 176.300 -0.001 0.000 1.109 351 D CA -0.690 53.307 54.000 -0.004 0.000 1.040 351 D CB 0.361 41.165 40.800 0.007 0.000 1.175 351 D HN 0.286 nan 8.370 nan 0.000 0.584 352 L N -0.346 120.883 121.223 0.009 0.000 2.043 352 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 352 L C 2.463 179.351 176.870 0.030 0.000 1.075 352 L CA 2.047 56.898 54.840 0.020 0.000 0.752 352 L CB -0.659 41.412 42.059 0.020 0.000 0.891 352 L HN 0.594 nan 8.230 nan 0.000 0.432 353 K N -0.142 120.273 120.400 0.025 0.000 2.288 353 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 353 K C 1.765 178.393 176.600 0.046 0.000 1.048 353 K CA 1.188 57.493 56.287 0.031 0.000 0.956 353 K CB -0.085 32.427 32.500 0.021 0.000 0.746 353 K HN 0.443 nan 8.250 nan 0.000 0.461 354 Q N 0.677 120.507 119.800 0.050 0.000 2.204 354 Q HA 0.124 4.464 4.340 -0.000 0.000 0.198 354 Q C 2.161 178.239 176.000 0.130 0.000 0.946 354 Q CA 0.570 56.418 55.803 0.075 0.000 0.859 354 Q CB 0.091 28.864 28.738 0.059 0.000 0.946 354 Q HN 0.278 nan 8.270 nan 0.000 0.474 355 L N -0.041 121.248 121.223 0.110 0.000 2.141 355 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 355 L C 2.388 179.425 176.870 0.278 0.000 1.094 355 L CA 0.595 55.558 54.840 0.205 0.000 0.763 355 L CB -0.247 41.863 42.059 0.085 0.000 0.908 355 L HN 0.310 nan 8.230 nan 0.000 0.437 356 M N 0.160 119.853 119.600 0.155 0.000 2.202 356 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 356 M C 1.567 177.928 176.300 0.102 0.000 1.063 356 M CA 1.493 56.855 55.300 0.104 0.000 1.097 356 M CB -0.016 32.617 32.600 0.054 0.000 1.382 356 M HN 0.174 nan 8.290 nan 0.000 0.413 357 V N -2.623 117.364 119.914 0.122 0.000 3.271 357 V HA 0.218 4.338 4.120 -0.000 0.000 0.327 357 V C 0.554 176.722 176.094 0.125 0.000 1.389 357 V CA -0.629 61.725 62.300 0.090 0.000 1.156 357 V CB -1.284 30.572 31.823 0.055 0.000 1.103 357 V HN 0.302 nan 8.190 nan 0.000 0.453 358 H N 0.895 120.044 119.070 0.132 0.000 2.732 358 H HA 0.449 5.004 4.556 -0.000 0.000 0.351 358 H C 1.527 176.940 175.328 0.142 0.000 1.090 358 H CA 0.641 56.803 56.048 0.190 0.000 1.431 358 H CB 2.221 32.218 29.762 0.393 0.000 1.447 358 H HN 0.347 nan 8.280 nan 0.000 0.582 359 A N 5.315 127.978 122.820 -0.262 0.000 1.958 359 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 359 A C 2.213 179.856 177.584 0.099 0.000 1.178 359 A CA 1.775 53.762 52.037 -0.083 0.000 0.642 359 A CB -0.997 17.921 19.000 -0.138 0.000 0.816 359 A HN 0.818 nan 8.150 nan 0.000 0.453 360 F N 0.155 120.221 119.950 0.193 0.000 2.186 360 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 360 F C 1.841 177.555 175.800 -0.143 0.000 1.090 360 F CA 1.344 59.357 58.000 0.022 0.000 1.307 360 F CB 0.054 39.045 39.000 -0.015 0.000 1.019 360 F HN 0.139 nan 8.300 nan 0.000 0.489 361 I N 0.752 121.199 120.570 -0.204 0.000 2.235 361 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 361 I C 2.192 178.183 176.117 -0.210 0.000 1.085 361 I CA 1.174 62.297 61.300 -0.295 0.000 1.378 361 I CB -1.509 36.452 38.000 -0.065 0.000 1.076 361 I HN 0.094 nan 8.210 nan 0.000 0.415 362 K N 0.482 120.826 120.400 -0.094 0.000 2.032 362 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 362 K C 2.310 178.838 176.600 -0.119 0.000 1.054 362 K CA 2.010 58.249 56.287 -0.081 0.000 0.941 362 K CB -0.303 32.171 32.500 -0.043 0.000 0.720 362 K HN 0.157 nan 8.250 nan 0.000 0.449 363 R N 0.636 121.055 120.500 -0.135 0.000 2.097 363 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 363 R C 2.262 178.420 176.300 -0.237 0.000 1.135 363 R CA 2.349 58.355 56.100 -0.155 0.000 0.934 363 R CB -0.274 29.957 30.300 -0.115 0.000 0.846 363 R HN 0.176 nan 8.270 nan 0.000 0.431 364 S N 0.695 116.147 115.700 -0.413 0.000 2.419 364 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 364 S C 1.337 175.773 174.600 -0.273 0.000 1.016 364 S CA 1.213 59.158 58.200 -0.426 0.000 0.974 364 S CB -0.280 62.501 63.200 -0.697 0.000 0.786 364 S HN 0.381 nan 8.310 nan 0.000 0.492 365 D N 1.798 122.057 120.400 -0.234 0.000 2.178 365 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 365 D C 2.000 178.237 176.300 -0.106 0.000 0.980 365 D CA 1.093 55.003 54.000 -0.151 0.000 0.842 365 D CB -0.307 40.419 40.800 -0.123 0.000 0.948 365 D HN 0.375 nan 8.370 nan 0.000 0.472 366 A N 0.363 123.121 122.820 -0.104 0.000 1.969 366 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 366 A C 1.010 178.552 177.584 -0.070 0.000 1.169 366 A CA 0.572 52.564 52.037 -0.074 0.000 0.635 366 A CB -0.307 18.654 19.000 -0.066 0.000 0.810 366 A HN 0.223 nan 8.150 nan 0.000 0.445 367 E N 0.557 120.701 120.200 -0.094 0.000 2.384 367 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 367 E C -0.267 176.300 176.600 -0.054 0.000 1.012 367 E CA -0.152 56.201 56.400 -0.079 0.000 0.901 367 E CB 0.570 30.207 29.700 -0.105 0.000 0.967 367 E HN 0.436 nan 8.360 nan 0.000 0.435 368 E N 3.187 123.366 120.200 -0.034 0.000 1.963 368 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 368 E C -1.377 175.220 176.600 -0.006 0.000 1.061 368 E CA -0.327 56.065 56.400 -0.014 0.000 0.847 368 E CB 0.620 30.316 29.700 -0.006 0.000 1.083 368 E HN 0.136 nan 8.360 nan 0.000 0.402 369 V N 4.230 124.146 119.914 0.003 0.000 2.448 369 V HA 0.070 4.190 4.120 -0.000 0.000 0.295 369 V C -0.123 176.016 176.094 0.074 0.000 1.025 369 V CA -0.795 61.518 62.300 0.020 0.000 0.859 369 V CB 1.788 33.609 31.823 -0.003 0.000 0.988 369 V HN 0.587 nan 8.190 nan 0.000 0.431 370 D N 3.460 123.912 120.400 0.086 0.000 2.713 370 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 370 D C 0.911 177.319 176.300 0.181 0.000 1.136 370 D CA -0.242 53.830 54.000 0.119 0.000 1.010 370 D CB -0.058 40.795 40.800 0.088 0.000 1.084 370 D HN 0.429 nan 8.370 nan 0.000 0.495 371 F N 2.619 122.624 119.950 0.091 0.000 2.065 371 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 371 F C 2.111 178.039 175.800 0.213 0.000 1.112 371 F CA 1.949 60.042 58.000 0.155 0.000 1.212 371 F CB -0.199 38.856 39.000 0.091 0.000 0.975 371 F HN 0.308 nan 8.300 nan 0.000 0.476 372 A N 0.420 123.414 122.820 0.289 0.000 1.884 372 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 372 A C 2.498 180.098 177.584 0.026 0.000 1.197 372 A CA 2.290 54.418 52.037 0.152 0.000 0.637 372 A CB -1.906 17.181 19.000 0.146 0.000 0.827 372 A HN 0.559 nan 8.150 nan 0.000 0.450 373 G N -2.427 106.405 108.800 0.052 0.000 2.408 373 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 373 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 373 G C 1.381 176.279 174.900 -0.003 0.000 1.150 373 G CA 1.047 46.161 45.100 0.024 0.000 0.776 373 G HN 0.729 nan 8.290 nan 0.000 0.542 374 W N 0.862 122.065 121.300 -0.162 0.000 2.363 374 W HA 0.031 4.691 4.660 -0.000 0.000 0.296 374 W C 2.095 178.464 176.519 -0.250 0.000 1.212 374 W CA 1.147 58.374 57.345 -0.197 0.000 1.260 374 W CB -0.231 29.092 29.460 -0.228 0.000 1.131 374 W HN 0.149 nan 8.180 nan 0.000 0.530 375 L N 0.454 121.411 121.223 -0.445 0.000 2.109 375 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 375 L C 2.155 178.740 176.870 -0.474 0.000 1.086 375 L CA 2.231 56.692 54.840 -0.632 0.000 0.760 375 L CB -1.159 40.650 42.059 -0.416 0.000 0.910 375 L HN 0.099 nan 8.230 nan 0.000 0.437 376 C N -1.330 117.793 119.300 -0.295 0.000 2.500 376 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 376 C C 2.794 177.639 174.990 -0.242 0.000 1.288 376 C CA 0.821 59.714 59.018 -0.209 0.000 1.710 376 C CB -1.011 26.662 27.740 -0.112 0.000 2.052 376 C HN 0.588 nan 8.230 nan 0.000 0.488 377 S N 1.208 116.754 115.700 -0.256 0.000 2.407 377 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 377 S C 1.993 176.405 174.600 -0.314 0.000 1.036 377 S CA 2.269 60.328 58.200 -0.236 0.000 1.013 377 S CB -0.551 62.536 63.200 -0.190 0.000 0.820 377 S HN 0.913 nan 8.310 nan 0.000 0.476 378 T N -0.384 113.853 114.554 -0.527 0.000 3.031 378 T HA 0.229 4.579 4.350 -0.000 0.000 0.254 378 T C 1.674 176.173 174.700 -0.335 0.000 1.060 378 T CA 0.572 62.368 62.100 -0.506 0.000 1.135 378 T CB -0.315 68.032 68.868 -0.867 0.000 0.896 378 T HN 0.607 nan 8.240 nan 0.000 0.472 379 I N -1.932 118.449 120.570 -0.314 0.000 4.187 379 I HA 0.588 4.758 4.170 -0.000 0.000 0.326 379 I C 1.021 177.062 176.117 -0.126 0.000 1.302 379 I CA 0.145 61.330 61.300 -0.192 0.000 1.196 379 I CB 0.505 38.404 38.000 -0.168 0.000 1.095 379 I HN 0.379 nan 8.210 nan 0.000 0.411 380 G N 2.840 111.564 108.800 -0.127 0.000 2.919 380 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.225 380 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.225 380 G C -0.871 173.995 174.900 -0.057 0.000 1.117 380 G CA -0.102 44.950 45.100 -0.081 0.000 1.033 380 G HN 0.347 nan 8.290 nan 0.000 0.532 381 L N 0.000 121.186 121.223 -0.061 0.000 2.949 381 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 381 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 381 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 381 L HN 0.000 nan 8.230 nan 0.000 0.502