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 1rxc_1_L DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 4 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 5 D N 1.898 122.299 120.400 0.001 0.000 2.305 5 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 5 D C 1.149 177.466 176.300 0.028 0.000 0.974 5 D CA 1.235 55.243 54.000 0.014 0.000 0.871 5 D CB 0.371 41.179 40.800 0.012 0.000 0.947 5 D HN 0.578 nan 8.370 nan 0.000 0.516 6 V N -2.112 117.816 119.914 0.024 0.000 2.815 6 V HA 0.377 4.497 4.120 -0.000 0.000 0.314 6 V C 0.859 176.987 176.094 0.057 0.000 1.064 6 V CA -1.049 61.283 62.300 0.052 0.000 0.952 6 V CB 1.871 33.717 31.823 0.038 0.000 1.020 6 V HN -0.073 nan 8.190 nan 0.000 0.439 7 F N 1.402 121.310 119.950 -0.071 0.000 2.163 7 F HA 0.010 4.537 4.527 0.000 0.000 0.297 7 F C 2.039 177.688 175.800 -0.252 0.000 1.094 7 F CA 2.207 60.102 58.000 -0.174 0.000 1.290 7 F CB 0.187 39.049 39.000 -0.230 0.000 1.017 7 F HN 0.823 nan 8.300 nan 0.000 0.483 8 H N -0.574 118.399 119.070 -0.163 0.000 2.418 8 H HA 0.147 4.703 4.556 -0.000 0.000 0.300 8 H C 2.054 177.295 175.328 -0.145 0.000 1.041 8 H CA 1.350 57.277 56.048 -0.202 0.000 1.364 8 H CB -0.111 29.613 29.762 -0.063 0.000 1.439 8 H HN 0.168 nan 8.280 nan 0.000 0.540 9 L N -0.629 120.574 121.223 -0.034 0.000 2.240 9 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 9 L C 1.014 177.888 176.870 0.008 0.000 1.106 9 L CA 0.660 55.503 54.840 0.005 0.000 0.793 9 L CB -0.194 41.835 42.059 -0.050 0.000 0.927 9 L HN 0.540 nan 8.230 nan 0.000 0.446 10 G N 1.266 109.982 108.800 -0.139 0.000 2.289 10 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 10 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 10 G C -0.337 174.547 174.900 -0.027 0.000 1.089 10 G CA -0.087 44.904 45.100 -0.181 0.000 0.939 10 G HN 0.208 nan 8.290 nan 0.000 0.499 11 L N -0.198 121.013 121.223 -0.019 0.000 2.333 11 L HA 0.863 5.203 4.340 -0.000 0.000 0.263 11 L C 0.742 177.610 176.870 -0.003 0.000 1.014 11 L CA -0.621 54.220 54.840 0.002 0.000 0.820 11 L CB 2.457 44.524 42.059 0.014 0.000 1.352 11 L HN 0.397 nan 8.230 nan 0.000 0.421 12 T N -3.517 111.037 114.554 -0.001 0.000 2.940 12 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 12 T C 0.737 175.438 174.700 0.001 0.000 1.045 12 T CA -0.903 61.197 62.100 -0.000 0.000 1.018 12 T CB 2.056 70.922 68.868 -0.003 0.000 1.151 12 T HN 0.388 nan 8.240 nan 0.000 0.529 13 K N 0.793 121.194 120.400 0.002 0.000 2.044 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 13 K C 2.093 178.691 176.600 -0.003 0.000 1.049 13 K CA 1.618 57.906 56.287 0.001 0.000 0.927 13 K CB -0.683 31.818 32.500 0.002 0.000 0.713 13 K HN 0.746 nan 8.250 nan 0.000 0.443 14 N N 1.165 119.863 118.700 -0.004 0.000 2.094 14 N HA -0.193 4.546 4.740 -0.000 0.000 0.191 14 N C 1.086 176.591 175.510 -0.008 0.000 1.023 14 N CA 1.382 54.428 53.050 -0.006 0.000 0.857 14 N CB 0.009 38.492 38.487 -0.007 0.000 1.013 14 N HN 0.119 nan 8.380 nan 0.000 0.426 15 D N 0.653 121.048 120.400 -0.008 0.000 2.182 15 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 15 D C 1.903 178.198 176.300 -0.009 0.000 0.986 15 D CA 0.650 54.643 54.000 -0.012 0.000 0.847 15 D CB -0.148 40.646 40.800 -0.009 0.000 0.942 15 D HN 0.284 nan 8.370 nan 0.000 0.467 16 L N 0.305 121.524 121.223 -0.006 0.000 2.217 16 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 16 L C 0.946 177.811 176.870 -0.009 0.000 1.107 16 L CA 0.756 55.592 54.840 -0.006 0.000 0.783 16 L CB -0.322 41.731 42.059 -0.009 0.000 0.919 16 L HN 0.040 nan 8.230 nan 0.000 0.442 17 Q N -0.670 119.125 119.800 -0.009 0.000 2.481 17 Q HA -0.291 4.049 4.340 -0.000 0.000 0.272 17 Q C 1.104 177.098 176.000 -0.010 0.000 1.157 17 Q CA 0.399 56.197 55.803 -0.008 0.000 0.935 17 Q CB -2.156 26.577 28.738 -0.007 0.000 1.338 17 Q HN 0.647 nan 8.270 nan 0.000 0.494 18 G N -1.780 107.013 108.800 -0.012 0.000 2.175 18 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.244 18 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.244 18 G C 0.291 175.178 174.900 -0.021 0.000 0.982 18 G CA 0.135 45.227 45.100 -0.014 0.000 0.641 18 G HN 1.147 nan 8.290 nan 0.000 0.527 19 A N 0.526 123.331 122.820 -0.024 0.000 2.565 19 A HA 0.561 4.881 4.320 -0.000 0.000 0.237 19 A C 1.464 179.013 177.584 -0.057 0.000 1.053 19 A CA 1.947 53.961 52.037 -0.038 0.000 0.755 19 A CB 0.179 19.159 19.000 -0.034 0.000 0.980 19 A HN 1.687 nan 8.150 nan 0.000 0.506 20 T N 0.092 114.601 114.554 -0.075 0.000 3.043 20 T HA 0.441 4.791 4.350 -0.000 0.000 0.272 20 T C -0.010 174.587 174.700 -0.172 0.000 0.990 20 T CA 0.052 62.089 62.100 -0.105 0.000 0.897 20 T CB -0.516 68.309 68.868 -0.071 0.000 1.111 20 T HN 0.611 nan 8.240 nan 0.000 0.529 21 L N 1.341 122.465 121.223 -0.165 0.000 2.408 21 L HA 0.880 5.220 4.340 -0.000 0.000 0.268 21 L C -1.654 175.099 176.870 -0.194 0.000 0.986 21 L CA -0.968 53.750 54.840 -0.204 0.000 0.820 21 L CB 1.979 43.965 42.059 -0.122 0.000 1.303 21 L HN 0.200 nan 8.230 nan 0.000 0.411 22 A N 5.444 128.111 122.820 -0.256 0.000 2.398 22 A HA 0.702 5.022 4.320 -0.000 0.000 0.301 22 A C -1.116 176.434 177.584 -0.057 0.000 1.041 22 A CA -0.489 51.459 52.037 -0.148 0.000 0.711 22 A CB 1.155 20.047 19.000 -0.179 0.000 1.240 22 A HN 0.654 nan 8.150 nan 0.000 0.420 23 I N 2.404 122.972 120.570 -0.003 0.000 2.342 23 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 23 I C -0.171 175.984 176.117 0.063 0.000 1.010 23 I CA -0.556 60.760 61.300 0.027 0.000 1.308 23 I CB 1.760 39.766 38.000 0.009 0.000 1.400 23 I HN 0.455 nan 8.210 nan 0.000 0.488 24 V N 5.547 125.514 119.914 0.088 0.000 2.289 24 V HA 0.491 4.611 4.120 -0.000 0.000 0.272 24 V C -2.531 173.607 176.094 0.075 0.000 1.026 24 V CA -1.900 60.465 62.300 0.108 0.000 0.807 24 V CB 0.358 32.280 31.823 0.166 0.000 1.044 24 V HN 0.461 nan 8.190 nan 0.000 0.443 25 P HA 0.317 nan 4.420 nan 0.000 0.276 25 P C 0.984 178.309 177.300 0.042 0.000 1.261 25 P CA 0.273 63.394 63.100 0.035 0.000 0.800 25 P CB 1.766 33.474 31.700 0.013 0.000 1.066 26 G N -0.217 108.598 108.800 0.024 0.000 2.408 26 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G C 0.323 175.224 174.900 0.001 0.000 1.177 26 G CA 0.407 45.517 45.100 0.016 0.000 0.802 26 G HN 0.506 nan 8.290 nan 0.000 0.533 27 D N 0.941 121.335 120.400 -0.010 0.000 2.339 27 D HA 0.192 4.831 4.640 -0.000 0.000 0.256 27 D C -1.024 175.267 176.300 -0.015 0.000 1.214 27 D CA -2.267 51.719 54.000 -0.024 0.000 0.877 27 D CB 1.962 42.743 40.800 -0.032 0.000 1.111 27 D HN 0.016 nan 8.370 nan 0.000 0.478 28 P HA -0.134 nan 4.420 nan 0.000 0.216 28 P C 0.636 177.933 177.300 -0.005 0.000 1.150 28 P CA 0.869 63.973 63.100 0.007 0.000 0.837 28 P CB 0.454 32.153 31.700 -0.001 0.000 0.786 29 D N -0.628 119.757 120.400 -0.024 0.000 2.264 29 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 29 D C 2.068 178.324 176.300 -0.073 0.000 0.966 29 D CA 0.764 54.741 54.000 -0.039 0.000 0.864 29 D CB -0.405 40.373 40.800 -0.036 0.000 0.933 29 D HN 0.179 nan 8.370 nan 0.000 0.499 30 R N 0.458 120.918 120.500 -0.067 0.000 2.235 30 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 30 R C 1.893 178.114 176.300 -0.132 0.000 1.059 30 R CA 0.346 56.395 56.100 -0.084 0.000 0.997 30 R CB 0.013 30.282 30.300 -0.052 0.000 0.884 30 R HN -0.052 nan 8.270 nan 0.000 0.462 31 V N 0.780 120.611 119.914 -0.138 0.000 2.295 31 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 31 V C 2.217 178.021 176.094 -0.484 0.000 1.049 31 V CA 2.246 64.431 62.300 -0.191 0.000 1.024 31 V CB -0.503 31.285 31.823 -0.057 0.000 0.648 31 V HN 0.491 nan 8.190 nan 0.000 0.447 32 E N 0.366 120.131 120.200 -0.725 0.000 2.058 32 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 32 E C 2.209 178.415 176.600 -0.656 0.000 0.997 32 E CA 1.753 57.444 56.400 -1.183 0.000 0.801 32 E CB -0.099 29.090 29.700 -0.851 0.000 0.746 32 E HN 0.561 nan 8.360 nan 0.000 0.450 33 K N 0.137 120.315 120.400 -0.371 0.000 2.074 33 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 33 K C 2.117 178.602 176.600 -0.192 0.000 1.048 33 K CA 1.815 57.966 56.287 -0.226 0.000 0.926 33 K CB -0.151 32.262 32.500 -0.146 0.000 0.713 33 K HN 0.258 nan 8.250 nan 0.000 0.444 34 I N 0.262 120.718 120.570 -0.189 0.000 2.286 34 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 34 I C 2.334 178.379 176.117 -0.119 0.000 1.104 34 I CA 0.908 62.134 61.300 -0.124 0.000 1.397 34 I CB -0.295 37.651 38.000 -0.090 0.000 1.072 34 I HN 0.141 nan 8.210 nan 0.000 0.417 35 A N 0.716 123.430 122.820 -0.176 0.000 2.019 35 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 35 A C 2.409 179.949 177.584 -0.073 0.000 1.164 35 A CA 1.606 53.587 52.037 -0.094 0.000 0.644 35 A CB -0.590 18.371 19.000 -0.065 0.000 0.805 35 A HN 0.429 nan 8.150 nan 0.000 0.449 36 A N -0.680 122.050 122.820 -0.149 0.000 2.167 36 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 36 A C 1.862 179.417 177.584 -0.049 0.000 1.151 36 A CA 0.743 52.727 52.037 -0.088 0.000 0.735 36 A CB -0.412 18.511 19.000 -0.128 0.000 0.802 36 A HN 0.451 nan 8.150 nan 0.000 0.467 37 L N -0.783 120.407 121.223 -0.054 0.000 2.395 37 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 37 L C 1.332 178.190 176.870 -0.020 0.000 1.130 37 L CA 0.262 55.081 54.840 -0.036 0.000 0.826 37 L CB -0.329 41.705 42.059 -0.042 0.000 0.941 37 L HN 0.435 nan 8.230 nan 0.000 0.451 38 M N -1.611 117.983 119.600 -0.011 0.000 2.686 38 M HA 0.299 4.779 4.480 -0.000 0.000 0.262 38 M C -0.660 175.651 176.300 0.018 0.000 1.139 38 M CA -0.799 54.503 55.300 0.004 0.000 0.928 38 M CB 0.617 33.224 32.600 0.011 0.000 1.482 38 M HN -0.218 nan 8.290 nan 0.000 0.545 39 D N 0.681 121.096 120.400 0.024 0.000 2.217 39 D HA 0.245 4.885 4.640 -0.000 0.000 0.248 39 D C -0.443 175.885 176.300 0.047 0.000 1.008 39 D CA -0.199 53.819 54.000 0.030 0.000 0.914 39 D CB 0.951 41.763 40.800 0.019 0.000 1.182 39 D HN 0.406 nan 8.370 nan 0.000 0.451 40 K N -0.147 120.283 120.400 0.049 0.000 3.278 40 K HA -0.127 4.193 4.320 -0.000 0.000 0.270 40 K C -2.280 174.376 176.600 0.092 0.000 0.955 40 K CA 0.156 56.477 56.287 0.056 0.000 0.723 40 K CB -1.462 31.059 32.500 0.035 0.000 1.382 40 K HN 0.395 nan 8.250 nan 0.000 0.461 41 P HA 0.133 nan 4.420 nan 0.000 0.268 41 P C -0.250 177.207 177.300 0.263 0.000 1.204 41 P CA 0.008 63.282 63.100 0.290 0.000 0.768 41 P CB 1.077 32.986 31.700 0.347 0.000 0.842 42 V N 3.492 123.499 119.914 0.155 0.000 2.733 42 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 42 V C 0.287 175.935 176.094 -0.743 0.000 1.084 42 V CA -0.906 61.240 62.300 -0.257 0.000 0.905 42 V CB 2.185 33.921 31.823 -0.144 0.000 1.010 42 V HN 0.494 nan 8.190 nan 0.000 0.424 43 K N 3.166 122.682 120.400 -1.473 0.000 2.350 43 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 43 K C 0.144 176.365 176.600 -0.633 0.000 1.027 43 K CA -0.164 55.176 56.287 -1.579 0.000 0.969 43 K CB 0.782 32.481 32.500 -1.335 0.000 0.954 43 K HN 0.656 nan 8.250 nan 0.000 0.474 44 L N 2.260 123.243 121.223 -0.400 0.000 2.526 44 L HA 0.342 4.682 4.340 -0.000 0.000 0.210 44 L C 0.296 177.113 176.870 -0.088 0.000 1.048 44 L CA 0.013 54.749 54.840 -0.173 0.000 0.852 44 L CB 0.693 42.705 42.059 -0.079 0.000 1.128 44 L HN 0.761 nan 8.230 nan 0.000 0.482 45 A N -0.992 121.797 122.820 -0.052 0.000 2.586 45 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 45 A C -1.205 176.400 177.584 0.035 0.000 1.062 45 A CA -0.241 51.813 52.037 0.028 0.000 0.666 45 A CB 1.569 20.672 19.000 0.172 0.000 1.281 45 A HN -0.161 nan 8.150 nan 0.000 0.421 46 S N 0.700 116.354 115.700 -0.075 0.000 2.609 46 S HA 0.578 5.048 4.470 -0.000 0.000 0.250 46 S C -1.639 172.771 174.600 -0.316 0.000 1.112 46 S CA -0.452 57.701 58.200 -0.078 0.000 1.102 46 S CB 0.143 63.307 63.200 -0.061 0.000 1.124 46 S HN 0.717 nan 8.310 nan 0.000 0.460 47 H N 3.511 122.636 119.070 0.091 0.000 2.589 47 H HA 0.532 5.088 4.556 -0.000 0.000 0.351 47 H C 0.630 175.998 175.328 0.066 0.000 1.074 47 H CA -0.523 55.571 56.048 0.077 0.000 1.203 47 H CB 1.601 31.417 29.762 0.089 0.000 1.558 47 H HN 0.723 nan 8.280 nan 0.000 0.522 48 R N 0.554 121.100 120.500 0.076 0.000 3.772 48 R HA -0.251 4.089 4.340 -0.000 0.000 0.480 48 R C 1.232 177.424 176.300 -0.181 0.000 0.241 48 R CA 1.998 58.058 56.100 -0.066 0.000 1.508 48 R CB -0.752 29.491 30.300 -0.095 0.000 0.956 48 R HN 0.766 nan 8.270 nan 0.000 0.583 49 E N 1.696 121.623 120.200 -0.456 0.000 2.479 49 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 49 E C -0.295 176.095 176.600 -0.349 0.000 1.049 49 E CA 0.481 56.631 56.400 -0.417 0.000 0.870 49 E CB 0.258 29.684 29.700 -0.457 0.000 0.944 49 E HN 0.307 nan 8.360 nan 0.000 0.492 50 F N 2.005 121.995 119.950 0.067 0.000 2.334 50 F HA 0.317 4.844 4.527 -0.000 0.000 0.365 50 F C 0.188 176.049 175.800 0.101 0.000 1.124 50 F CA -0.544 57.507 58.000 0.084 0.000 1.166 50 F CB 1.312 40.371 39.000 0.098 0.000 1.355 50 F HN -0.330 nan 8.300 nan 0.000 0.532 51 T N 2.292 116.992 114.554 0.243 0.000 2.758 51 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 51 T C 0.028 174.889 174.700 0.268 0.000 0.981 51 T CA -0.455 61.778 62.100 0.222 0.000 0.965 51 T CB 0.884 69.865 68.868 0.189 0.000 0.927 51 T HN 0.402 nan 8.240 nan 0.000 0.448 52 T N 3.645 118.350 114.554 0.251 0.000 2.797 52 T HA 0.501 4.851 4.350 -0.000 0.000 0.279 52 T C -1.072 173.788 174.700 0.266 0.000 0.991 52 T CA -0.579 61.662 62.100 0.236 0.000 0.979 52 T CB 0.721 69.675 68.868 0.144 0.000 0.943 52 T HN 0.459 nan 8.240 nan 0.000 0.444 53 W N 1.988 123.307 121.300 0.031 0.000 2.785 53 W HA 0.567 5.227 4.660 -0.000 0.000 0.333 53 W C 0.225 176.750 176.519 0.011 0.000 1.062 53 W CA -1.048 56.308 57.345 0.018 0.000 1.233 53 W CB 1.255 30.722 29.460 0.013 0.000 1.413 53 W HN 0.405 nan 8.180 nan 0.000 0.489 54 R N 1.938 122.532 120.500 0.156 0.000 2.457 54 R HA 0.844 5.184 4.340 -0.000 0.000 0.284 54 R C -0.242 176.147 176.300 0.149 0.000 1.024 54 R CA -0.055 56.111 56.100 0.109 0.000 1.025 54 R CB 1.128 31.450 30.300 0.036 0.000 1.063 54 R HN 0.669 nan 8.270 nan 0.000 0.493 55 A N 2.124 125.007 122.820 0.105 0.000 2.583 55 A HA 0.477 4.797 4.320 -0.000 0.000 0.299 55 A C -1.564 176.048 177.584 0.048 0.000 1.258 55 A CA -0.610 51.482 52.037 0.092 0.000 0.682 55 A CB 1.684 20.743 19.000 0.097 0.000 1.332 55 A HN 0.687 nan 8.150 nan 0.000 0.485 56 E N -0.487 119.734 120.200 0.036 0.000 2.278 56 E HA 0.536 4.885 4.350 -0.000 0.000 0.272 56 E C -2.391 174.215 176.600 0.011 0.000 0.890 56 E CA -0.535 55.876 56.400 0.019 0.000 0.770 56 E CB 1.908 31.618 29.700 0.017 0.000 1.212 56 E HN 0.467 nan 8.360 nan 0.000 0.415 57 L N 4.679 125.904 121.223 0.002 0.000 2.372 57 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 57 L C -0.971 175.895 176.870 -0.007 0.000 0.989 57 L CA -0.009 54.829 54.840 -0.004 0.000 0.841 57 L CB 1.283 43.337 42.059 -0.009 0.000 1.225 57 L HN 0.628 nan 8.230 nan 0.000 0.414 58 D N 4.398 124.795 120.400 -0.006 0.000 2.751 58 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 58 D C 1.107 177.404 176.300 -0.005 0.000 1.149 58 D CA 1.557 55.553 54.000 -0.006 0.000 0.682 58 D CB -1.033 39.761 40.800 -0.009 0.000 1.068 58 D HN 1.193 nan 8.370 nan 0.000 0.429 59 G N -1.192 107.607 108.800 -0.003 0.000 2.159 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 59 G C 0.166 175.064 174.900 -0.003 0.000 0.977 59 G CA 0.522 45.620 45.100 -0.002 0.000 0.652 59 G HN 0.347 nan 8.290 nan 0.000 0.531 60 K N 0.925 121.322 120.400 -0.005 0.000 2.270 60 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 60 K C -2.605 173.992 176.600 -0.006 0.000 0.936 60 K CA -2.048 54.235 56.287 -0.008 0.000 0.809 60 K CB 2.686 35.178 32.500 -0.013 0.000 1.131 60 K HN 0.084 nan 8.250 nan 0.000 0.427 61 P HA 0.173 nan 4.420 nan 0.000 0.271 61 P C -0.489 176.805 177.300 -0.010 0.000 1.216 61 P CA -0.319 62.779 63.100 -0.003 0.000 0.776 61 P CB 0.859 32.556 31.700 -0.005 0.000 0.881 62 V N 4.043 123.957 119.914 -0.000 0.000 2.925 62 V HA 0.392 4.512 4.120 -0.000 0.000 0.311 62 V C -0.068 176.034 176.094 0.013 0.000 1.104 62 V CA -0.775 61.520 62.300 -0.007 0.000 0.954 62 V CB 2.567 34.387 31.823 -0.005 0.000 1.022 62 V HN 0.392 nan 8.190 nan 0.000 0.427 63 I N 3.336 123.907 120.570 0.001 0.000 2.441 63 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 63 I C -0.433 175.712 176.117 0.047 0.000 0.994 63 I CA -0.593 60.727 61.300 0.033 0.000 1.144 63 I CB 1.984 39.990 38.000 0.010 0.000 1.314 63 I HN 0.256 nan 8.210 nan 0.000 0.445 64 V N 5.181 125.154 119.914 0.098 0.000 2.409 64 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 64 V C -0.433 175.744 176.094 0.138 0.000 1.020 64 V CA -0.508 61.848 62.300 0.094 0.000 0.848 64 V CB 2.043 33.907 31.823 0.068 0.000 0.990 64 V HN 0.905 nan 8.190 nan 0.000 0.430 65 C N 5.079 124.455 119.300 0.126 0.000 2.642 65 C HA 0.690 5.150 4.460 -0.000 0.000 0.344 65 C C 0.401 175.488 174.990 0.163 0.000 1.110 65 C CA -0.384 58.730 59.018 0.160 0.000 1.298 65 C CB 0.995 28.825 27.740 0.150 0.000 1.827 65 C HN 1.043 nan 8.230 nan 0.000 0.467 66 S N 3.454 119.263 115.700 0.181 0.000 2.565 66 S HA 0.363 4.833 4.470 -0.000 0.000 0.276 66 S C 0.964 175.720 174.600 0.260 0.000 1.326 66 S CA 0.407 58.703 58.200 0.161 0.000 1.045 66 S CB 1.347 64.609 63.200 0.104 0.000 0.918 66 S HN 1.103 nan 8.310 nan 0.000 0.505 67 T N -0.537 114.135 114.554 0.196 0.000 3.037 67 T HA 0.489 4.839 4.350 -0.000 0.000 0.251 67 T C 1.217 176.005 174.700 0.147 0.000 1.079 67 T CA 0.272 62.526 62.100 0.256 0.000 1.067 67 T CB -1.018 67.935 68.868 0.143 0.000 0.948 67 T HN 1.909 nan 8.240 nan 0.000 0.496 68 G N 1.569 110.379 108.800 0.017 0.000 2.855 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.352 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.352 68 G C -0.480 174.406 174.900 -0.023 0.000 1.415 68 G CA -0.492 44.571 45.100 -0.062 0.000 0.871 68 G HN 0.659 nan 8.290 nan 0.000 0.543 69 I N 2.070 122.614 120.570 -0.044 0.000 2.496 69 I HA 0.475 4.644 4.170 -0.000 0.000 0.285 69 I C 1.181 177.290 176.117 -0.014 0.000 1.080 69 I CA 1.334 62.617 61.300 -0.028 0.000 1.404 69 I CB 0.403 38.374 38.000 -0.048 0.000 1.403 69 I HN 1.944 nan 8.210 nan 0.000 0.539 70 G N 3.893 112.693 108.800 -0.000 0.000 2.617 70 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 70 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 70 G C 0.496 175.401 174.900 0.008 0.000 1.214 70 G CA -0.497 44.605 45.100 0.003 0.000 0.796 70 G HN 0.918 nan 8.290 nan 0.000 0.654 71 G N 0.640 109.441 108.800 0.001 0.000 2.440 71 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 71 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 71 G C 0.144 175.048 174.900 0.005 0.000 1.154 71 G CA 2.192 47.291 45.100 -0.002 0.000 0.767 71 G HN 0.690 nan 8.290 nan 0.000 0.552 72 P HA -0.119 nan 4.420 nan 0.000 0.213 72 P C 2.456 179.785 177.300 0.048 0.000 1.170 72 P CA 2.456 65.561 63.100 0.009 0.000 0.898 72 P CB -0.289 31.412 31.700 0.001 0.000 0.787 73 S N -2.076 113.671 115.700 0.079 0.000 2.423 73 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 73 S C 1.953 176.694 174.600 0.235 0.000 1.014 73 S CA 1.651 59.977 58.200 0.210 0.000 0.965 73 S CB -1.947 61.343 63.200 0.150 0.000 0.785 73 S HN 0.081 nan 8.310 nan 0.000 0.495 74 T N 2.988 117.610 114.554 0.114 0.000 2.746 74 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 74 T C 2.296 176.983 174.700 -0.023 0.000 1.039 74 T CA 1.827 63.958 62.100 0.053 0.000 1.142 74 T CB -0.661 68.211 68.868 0.005 0.000 0.866 74 T HN 0.799 nan 8.240 nan 0.000 0.444 75 S N 0.876 116.570 115.700 -0.010 0.000 2.423 75 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 75 S C 2.050 176.639 174.600 -0.018 0.000 1.014 75 S CA 0.591 58.785 58.200 -0.010 0.000 0.965 75 S CB -0.649 62.633 63.200 0.136 0.000 0.785 75 S HN 0.501 nan 8.310 nan 0.000 0.495 76 I N 1.972 122.510 120.570 -0.054 0.000 2.233 76 I HA -0.059 4.111 4.170 -0.000 0.000 0.243 76 I C 3.060 179.020 176.117 -0.261 0.000 1.093 76 I CA 1.091 62.291 61.300 -0.167 0.000 1.380 76 I CB -0.568 37.238 38.000 -0.323 0.000 1.067 76 I HN 0.430 nan 8.210 nan 0.000 0.413 77 A N 0.283 122.919 122.820 -0.306 0.000 1.898 77 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 77 A C 2.409 179.935 177.584 -0.095 0.000 1.181 77 A CA 1.530 53.397 52.037 -0.283 0.000 0.620 77 A CB -0.877 18.047 19.000 -0.127 0.000 0.819 77 A HN 0.221 nan 8.150 nan 0.000 0.442 78 V N 0.232 120.064 119.914 -0.136 0.000 2.307 78 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 78 V C 2.629 178.651 176.094 -0.120 0.000 1.045 78 V CA 2.404 64.548 62.300 -0.259 0.000 1.024 78 V CB -0.700 30.751 31.823 -0.620 0.000 0.651 78 V HN 0.758 nan 8.190 nan 0.000 0.449 79 E N 1.057 121.200 120.200 -0.094 0.000 2.058 79 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 79 E C 2.062 178.682 176.600 0.032 0.000 0.997 79 E CA 2.042 58.438 56.400 -0.007 0.000 0.801 79 E CB -0.319 29.407 29.700 0.044 0.000 0.746 79 E HN 0.675 nan 8.360 nan 0.000 0.450 80 E N -0.272 119.934 120.200 0.009 0.000 2.208 80 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 80 E C 2.188 178.815 176.600 0.045 0.000 0.988 80 E CA 0.662 57.076 56.400 0.023 0.000 0.828 80 E CB -0.048 29.647 29.700 -0.008 0.000 0.763 80 E HN 0.310 nan 8.360 nan 0.000 0.478 81 L N 0.410 121.683 121.223 0.083 0.000 2.156 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 81 L C 2.503 179.464 176.870 0.151 0.000 1.095 81 L CA 0.745 55.663 54.840 0.130 0.000 0.770 81 L CB -0.308 41.895 42.059 0.239 0.000 0.914 81 L HN 0.146 nan 8.230 nan 0.000 0.439 82 A N -0.586 122.366 122.820 0.219 0.000 1.930 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 82 A C 2.176 179.817 177.584 0.094 0.000 1.175 82 A CA 1.221 53.370 52.037 0.187 0.000 0.627 82 A CB -0.367 18.743 19.000 0.183 0.000 0.815 82 A HN 0.441 nan 8.150 nan 0.000 0.443 83 Q N -1.105 118.739 119.800 0.074 0.000 2.170 83 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 83 Q C 1.233 177.256 176.000 0.038 0.000 0.976 83 Q CA 0.932 56.766 55.803 0.051 0.000 0.858 83 Q CB -0.161 28.605 28.738 0.047 0.000 0.907 83 Q HN 0.463 nan 8.270 nan 0.000 0.433 84 L N -1.433 119.812 121.223 0.038 0.000 2.558 84 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 84 L C 1.249 178.126 176.870 0.011 0.000 1.128 84 L CA 1.383 56.236 54.840 0.022 0.000 0.868 84 L CB 0.103 42.173 42.059 0.019 0.000 1.006 84 L HN 0.355 nan 8.230 nan 0.000 0.454 85 G N -1.044 107.764 108.800 0.014 0.000 2.159 85 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.170 85 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.170 85 G C 0.209 175.090 174.900 -0.033 0.000 1.007 85 G CA -0.550 44.549 45.100 -0.002 0.000 0.672 85 G HN 0.056 nan 8.290 nan 0.000 0.507 86 I N 1.268 121.808 120.570 -0.050 0.000 2.396 86 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 86 I C 1.234 177.244 176.117 -0.178 0.000 1.056 86 I CA -0.156 61.027 61.300 -0.196 0.000 1.365 86 I CB 1.155 38.949 38.000 -0.345 0.000 1.407 86 I HN 0.064 nan 8.210 nan 0.000 0.509 87 R N 3.135 123.514 120.500 -0.202 0.000 2.373 87 R HA 0.204 4.543 4.340 -0.000 0.000 0.221 87 R C -0.106 176.134 176.300 -0.099 0.000 0.893 87 R CA 0.237 56.297 56.100 -0.066 0.000 1.049 87 R CB 0.505 30.792 30.300 -0.022 0.000 1.119 87 R HN 0.506 nan 8.270 nan 0.000 0.535 88 T N 0.882 115.239 114.554 -0.328 0.000 2.861 88 T HA 0.603 4.952 4.350 -0.000 0.000 0.287 88 T C -0.984 173.433 174.700 -0.471 0.000 1.003 88 T CA -0.301 61.670 62.100 -0.215 0.000 0.977 88 T CB 1.477 70.276 68.868 -0.116 0.000 0.996 88 T HN -0.152 nan 8.240 nan 0.000 0.448 89 F N 2.256 122.199 119.950 -0.012 0.000 2.536 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.322 89 F C -0.458 175.334 175.800 -0.013 0.000 1.144 89 F CA -0.966 57.026 58.000 -0.013 0.000 0.924 89 F CB 1.400 40.387 39.000 -0.022 0.000 1.181 89 F HN 0.202 nan 8.300 nan 0.000 0.438 90 L N 4.309 125.607 121.223 0.125 0.000 2.318 90 L HA 0.510 4.849 4.340 -0.000 0.000 0.277 90 L C 0.009 176.923 176.870 0.074 0.000 1.008 90 L CA -0.638 54.246 54.840 0.073 0.000 0.846 90 L CB 1.653 43.726 42.059 0.023 0.000 1.220 90 L HN 0.586 nan 8.230 nan 0.000 0.423 91 R N 3.942 124.482 120.500 0.067 0.000 2.340 91 R HA 0.421 4.761 4.340 -0.000 0.000 0.300 91 R C -0.802 175.516 176.300 0.029 0.000 1.069 91 R CA -0.318 55.812 56.100 0.050 0.000 0.984 91 R CB 1.042 31.365 30.300 0.038 0.000 1.003 91 R HN 0.494 nan 8.270 nan 0.000 0.459 92 I N 4.293 124.878 120.570 0.025 0.000 2.406 92 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 92 I C -0.669 175.458 176.117 0.016 0.000 0.999 92 I CA -0.047 61.262 61.300 0.014 0.000 1.124 92 I CB 1.366 39.369 38.000 0.005 0.000 1.289 92 I HN 0.849 nan 8.210 nan 0.000 0.441 93 G N 4.696 113.506 108.800 0.017 0.000 2.798 93 G HA2 0.667 4.626 3.960 -0.000 0.000 0.286 93 G HA3 0.667 4.626 3.960 -0.000 0.000 0.286 93 G C -0.900 174.013 174.900 0.022 0.000 1.389 93 G CA -0.404 44.707 45.100 0.018 0.000 0.894 93 G HN 0.606 nan 8.290 nan 0.000 0.488 94 T N -2.777 111.792 114.554 0.025 0.000 2.952 94 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 94 T C -0.291 174.438 174.700 0.047 0.000 1.024 94 T CA -0.651 61.468 62.100 0.033 0.000 1.029 94 T CB 2.068 70.953 68.868 0.029 0.000 1.094 94 T HN 0.976 nan 8.240 nan 0.000 0.515 95 T N -0.617 113.968 114.554 0.052 0.000 2.886 95 T HA 0.588 4.938 4.350 -0.000 0.000 0.330 95 T C -0.682 174.050 174.700 0.054 0.000 1.488 95 T CA -0.404 61.730 62.100 0.057 0.000 1.054 95 T CB 1.167 70.059 68.868 0.040 0.000 1.348 95 T HN 1.179 nan 8.240 nan 0.000 0.489 96 G N 1.959 110.797 108.800 0.063 0.000 2.377 96 G HA2 0.631 4.591 3.960 -0.000 0.000 0.316 96 G HA3 0.631 4.591 3.960 -0.000 0.000 0.316 96 G C 0.178 175.096 174.900 0.031 0.000 1.115 96 G CA -0.092 45.039 45.100 0.051 0.000 0.952 96 G HN 1.004 nan 8.290 nan 0.000 0.441 97 A N 2.544 125.357 122.820 -0.011 0.000 2.425 97 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 97 A C 1.149 178.695 177.584 -0.064 0.000 1.084 97 A CA -0.422 51.575 52.037 -0.067 0.000 0.781 97 A CB 0.212 19.148 19.000 -0.105 0.000 1.019 97 A HN 1.258 nan 8.150 nan 0.000 0.490 98 I N -1.748 118.759 120.570 -0.105 0.000 4.025 98 I HA 0.241 4.411 4.170 -0.000 0.000 0.336 98 I C -0.236 175.834 176.117 -0.078 0.000 1.390 98 I CA -0.278 60.977 61.300 -0.074 0.000 1.099 98 I CB 0.156 38.089 38.000 -0.111 0.000 1.049 98 I HN 0.354 nan 8.210 nan 0.000 0.394 99 Q N 2.641 122.354 119.800 -0.146 0.000 2.282 99 Q HA 0.391 4.731 4.340 -0.000 0.000 0.260 99 Q C -1.853 174.026 176.000 -0.201 0.000 0.964 99 Q CA -2.056 53.646 55.803 -0.169 0.000 0.880 99 Q CB 2.050 30.602 28.738 -0.309 0.000 1.286 99 Q HN 0.033 nan 8.270 nan 0.000 0.445 100 P HA -0.178 nan 4.420 nan 0.000 0.218 100 P C 0.848 178.121 177.300 -0.044 0.000 1.149 100 P CA 1.516 64.596 63.100 -0.034 0.000 0.817 100 P CB 0.080 31.799 31.700 0.032 0.000 0.785 101 H N -1.066 117.970 119.070 -0.057 0.000 2.555 101 H HA 0.188 4.743 4.556 -0.000 0.000 0.269 101 H C 0.618 175.888 175.328 -0.096 0.000 0.988 101 H CA -0.152 55.864 56.048 -0.054 0.000 1.178 101 H CB -0.629 29.106 29.762 -0.045 0.000 1.373 101 H HN 0.141 nan 8.280 nan 0.000 0.588 102 I N 3.167 123.393 120.570 -0.574 0.000 2.315 102 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 102 I C -0.231 175.794 176.117 -0.154 0.000 1.006 102 I CA -0.489 60.547 61.300 -0.441 0.000 1.265 102 I CB 0.899 38.543 38.000 -0.593 0.000 1.387 102 I HN 0.087 nan 8.210 nan 0.000 0.475 103 N N 4.983 123.666 118.700 -0.027 0.000 2.472 103 N HA 0.316 5.055 4.740 -0.000 0.000 0.289 103 N C -0.524 174.990 175.510 0.007 0.000 1.156 103 N CA -0.621 52.428 53.050 -0.002 0.000 0.940 103 N CB 2.041 40.543 38.487 0.025 0.000 1.200 103 N HN 0.160 nan 8.380 nan 0.000 0.511 104 V N 1.079 120.993 119.914 0.001 0.000 2.509 104 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 104 V C 1.499 177.594 176.094 0.002 0.000 1.014 104 V CA 1.578 63.881 62.300 0.004 0.000 1.127 104 V CB -0.033 31.792 31.823 0.003 0.000 0.925 104 V HN 1.069 nan 8.190 nan 0.000 0.480 105 G N 4.047 112.850 108.800 0.005 0.000 2.307 105 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.210 105 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.210 105 G C -0.028 174.880 174.900 0.014 0.000 1.005 105 G CA -0.063 45.028 45.100 -0.015 0.000 0.634 105 G HN 0.653 nan 8.290 nan 0.000 0.496 106 D N 0.428 120.858 120.400 0.050 0.000 2.368 106 D HA 0.475 5.115 4.640 -0.000 0.000 0.240 106 D C 0.521 176.884 176.300 0.105 0.000 1.169 106 D CA 0.176 54.235 54.000 0.098 0.000 0.906 106 D CB 1.609 42.523 40.800 0.190 0.000 1.187 106 D HN 0.249 nan 8.370 nan 0.000 0.435 107 V N 1.980 121.958 119.914 0.105 0.000 2.483 107 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 107 V C -0.042 176.102 176.094 0.084 0.000 1.035 107 V CA -0.718 61.632 62.300 0.083 0.000 0.896 107 V CB 1.343 33.205 31.823 0.066 0.000 0.986 107 V HN 0.276 nan 8.190 nan 0.000 0.447 108 L N 5.197 126.461 121.223 0.069 0.000 2.349 108 L HA 0.612 4.951 4.340 -0.000 0.000 0.278 108 L C -0.783 176.109 176.870 0.037 0.000 0.996 108 L CA -0.767 54.115 54.840 0.070 0.000 0.825 108 L CB 1.992 44.086 42.059 0.057 0.000 1.243 108 L HN 0.333 nan 8.230 nan 0.000 0.412 109 V N 1.736 121.670 119.914 0.032 0.000 2.394 109 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 109 V C 0.362 176.466 176.094 0.016 0.000 1.031 109 V CA -0.375 61.933 62.300 0.014 0.000 0.881 109 V CB 1.585 33.407 31.823 -0.002 0.000 0.982 109 V HN 0.714 nan 8.190 nan 0.000 0.451 110 T N 3.430 117.989 114.554 0.009 0.000 2.743 110 T HA 0.232 4.582 4.350 -0.000 0.000 0.293 110 T C 1.278 175.983 174.700 0.009 0.000 0.945 110 T CA 0.200 62.303 62.100 0.005 0.000 1.030 110 T CB 1.245 70.112 68.868 -0.002 0.000 0.912 110 T HN 0.980 nan 8.240 nan 0.000 0.483 111 T N 0.525 115.087 114.554 0.013 0.000 3.035 111 T HA 0.537 4.887 4.350 -0.000 0.000 0.259 111 T C 0.679 175.389 174.700 0.018 0.000 1.078 111 T CA 0.252 62.366 62.100 0.024 0.000 1.132 111 T CB 0.205 69.094 68.868 0.035 0.000 0.900 111 T HN 0.751 nan 8.240 nan 0.000 0.480 112 A N -0.082 122.739 122.820 0.002 0.000 2.566 112 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 112 A C -1.225 176.343 177.584 -0.027 0.000 1.071 112 A CA -0.836 51.198 52.037 -0.006 0.000 0.658 112 A CB 1.066 20.060 19.000 -0.009 0.000 1.285 112 A HN 0.175 nan 8.150 nan 0.000 0.427 113 S N -0.151 115.530 115.700 -0.031 0.000 2.521 113 S HA 0.554 5.024 4.470 -0.000 0.000 0.295 113 S C -0.479 174.072 174.600 -0.082 0.000 1.098 113 S CA -0.514 57.651 58.200 -0.060 0.000 0.999 113 S CB 1.635 64.812 63.200 -0.037 0.000 1.034 113 S HN 1.035 nan 8.310 nan 0.000 0.483 114 V N 3.785 123.598 119.914 -0.169 0.000 2.485 114 V HA 0.129 4.249 4.120 -0.000 0.000 0.287 114 V C 0.658 176.671 176.094 -0.135 0.000 1.022 114 V CA 0.128 62.286 62.300 -0.236 0.000 1.067 114 V CB -0.464 31.003 31.823 -0.593 0.000 0.967 114 V HN 0.700 nan 8.190 nan 0.000 0.479 115 R N 5.150 125.626 120.500 -0.040 0.000 2.893 115 R HA 0.310 4.650 4.340 -0.000 0.000 0.243 115 R C 0.123 176.472 176.300 0.081 0.000 1.481 115 R CA -0.113 56.005 56.100 0.030 0.000 1.250 115 R CB -0.012 30.329 30.300 0.069 0.000 1.213 115 R HN 0.687 nan 8.270 nan 0.000 0.609 116 L N 2.230 123.505 121.223 0.087 0.000 2.851 116 L HA 0.128 4.468 4.340 -0.000 0.000 0.237 116 L C 0.289 177.246 176.870 0.146 0.000 1.257 116 L CA -0.206 54.755 54.840 0.202 0.000 1.061 116 L CB -0.750 41.470 42.059 0.268 0.000 1.372 116 L HN 0.514 nan 8.230 nan 0.000 0.493 117 D N -1.400 119.061 120.400 0.101 0.000 2.497 117 D HA 0.289 4.929 4.640 -0.000 0.000 0.243 117 D C 0.696 177.035 176.300 0.066 0.000 1.039 117 D CA -0.393 53.646 54.000 0.064 0.000 1.052 117 D CB 2.050 42.873 40.800 0.038 0.000 1.344 117 D HN -0.056 nan 8.370 nan 0.000 0.553 118 G N -0.762 108.054 108.800 0.028 0.000 2.651 118 G HA2 0.190 4.150 3.960 -0.000 0.000 0.207 118 G HA3 0.190 4.150 3.960 -0.000 0.000 0.207 118 G C 1.292 176.151 174.900 -0.068 0.000 1.131 118 G CA 0.604 45.711 45.100 0.012 0.000 0.816 118 G HN 0.615 nan 8.290 nan 0.000 0.534 119 A N 1.616 124.362 122.820 -0.123 0.000 2.014 119 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 119 A C 2.641 180.272 177.584 0.077 0.000 1.163 119 A CA 2.167 54.078 52.037 -0.210 0.000 0.652 119 A CB -0.574 18.377 19.000 -0.082 0.000 0.808 119 A HN 0.645 nan 8.150 nan 0.000 0.449 120 S N 0.229 116.005 115.700 0.127 0.000 2.399 120 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 120 S C 1.723 176.452 174.600 0.216 0.000 1.022 120 S CA 1.401 59.722 58.200 0.202 0.000 0.983 120 S CB -0.697 62.575 63.200 0.120 0.000 0.803 120 S HN 0.453 nan 8.310 nan 0.000 0.480 121 L N 0.761 122.091 121.223 0.178 0.000 2.275 121 L HA -0.009 4.330 4.340 -0.000 0.000 0.215 121 L C 2.429 179.400 176.870 0.167 0.000 1.119 121 L CA 1.145 56.089 54.840 0.172 0.000 0.790 121 L CB -0.686 41.479 42.059 0.176 0.000 0.919 121 L HN 0.492 nan 8.230 nan 0.000 0.443 122 H N -1.780 117.235 119.070 -0.091 0.000 2.555 122 H HA -0.018 4.538 4.556 0.000 0.000 0.269 122 H C 1.343 176.326 175.328 -0.576 0.000 0.988 122 H CA 0.601 56.456 56.048 -0.321 0.000 1.178 122 H CB 0.362 29.875 29.762 -0.415 0.000 1.373 122 H HN 0.335 nan 8.280 nan 0.000 0.588 123 F N -0.258 119.714 119.950 0.038 0.000 2.637 123 F HA 0.430 4.957 4.527 0.000 0.000 0.284 123 F C 0.853 176.563 175.800 -0.151 0.000 1.105 123 F CA 0.069 58.030 58.000 -0.065 0.000 1.356 123 F CB 1.012 39.956 39.000 -0.093 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.232 123.067 122.820 0.025 0.000 2.594 124 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 124 A C -2.829 174.774 177.584 0.031 0.000 1.061 124 A CA -1.357 50.625 52.037 -0.092 0.000 0.689 124 A CB 0.625 19.375 19.000 -0.417 0.000 1.280 124 A HN -0.185 nan 8.150 nan 0.000 0.406 125 P HA 0.172 nan 4.420 nan 0.000 0.272 125 P C 0.923 178.304 177.300 0.134 0.000 1.240 125 P CA -0.356 62.795 63.100 0.086 0.000 0.791 125 P CB 0.645 32.390 31.700 0.075 0.000 0.978 126 L N 1.437 122.729 121.223 0.115 0.000 2.081 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 126 L C 2.298 179.250 176.870 0.135 0.000 1.080 126 L CA 1.923 56.836 54.840 0.123 0.000 0.754 126 L CB -1.330 40.790 42.059 0.102 0.000 0.893 126 L HN 0.478 nan 8.230 nan 0.000 0.433 127 E N -0.977 119.300 120.200 0.128 0.000 2.265 127 E HA -0.275 4.074 4.350 -0.000 0.000 0.196 127 E C 0.923 177.600 176.600 0.128 0.000 0.996 127 E CA 0.270 56.736 56.400 0.110 0.000 0.832 127 E CB -0.875 28.878 29.700 0.089 0.000 0.756 127 E HN 0.426 nan 8.360 nan 0.000 0.491 128 F N 4.412 124.386 119.950 0.039 0.000 2.538 128 F HA 0.159 4.686 4.527 -0.000 0.000 0.371 128 F C -1.908 173.911 175.800 0.032 0.000 1.087 128 F CA -2.359 55.663 58.000 0.037 0.000 1.250 128 F CB 0.596 39.623 39.000 0.045 0.000 1.110 128 F HN -0.143 nan 8.300 nan 0.000 0.570 129 P HA 0.115 nan 4.420 nan 0.000 0.276 129 P C -1.144 176.168 177.300 0.020 0.000 1.235 129 P CA -0.339 62.664 63.100 -0.162 0.000 0.772 129 P CB 1.174 32.713 31.700 -0.268 0.000 0.871 130 A N 4.091 126.964 122.820 0.087 0.000 3.063 130 A HA 0.259 4.579 4.320 -0.000 0.000 0.263 130 A C 0.253 177.869 177.584 0.053 0.000 1.736 130 A CA -0.324 51.778 52.037 0.109 0.000 1.408 130 A CB -0.915 18.128 19.000 0.072 0.000 1.108 130 A HN 0.474 nan 8.150 nan 0.000 0.621 131 V N 1.688 121.634 119.914 0.053 0.000 2.472 131 V HA 0.708 4.828 4.120 -0.000 0.000 0.290 131 V C 0.592 176.717 176.094 0.050 0.000 1.037 131 V CA -0.242 62.074 62.300 0.027 0.000 0.908 131 V CB 1.374 33.190 31.823 -0.012 0.000 0.985 131 V HN 0.888 nan 8.190 nan 0.000 0.454 132 A N 4.298 127.145 122.820 0.044 0.000 2.332 132 A HA 0.402 4.722 4.320 -0.000 0.000 0.258 132 A C 0.062 177.690 177.584 0.073 0.000 1.087 132 A CA -0.178 51.888 52.037 0.050 0.000 0.802 132 A CB 0.182 19.202 19.000 0.033 0.000 1.042 132 A HN 1.038 nan 8.150 nan 0.000 0.489 133 D N -0.118 120.326 120.400 0.074 0.000 2.414 133 D HA 0.140 4.780 4.640 -0.000 0.000 0.242 133 D C 0.649 177.012 176.300 0.106 0.000 1.129 133 D CA -0.028 54.031 54.000 0.097 0.000 0.885 133 D CB 0.200 41.049 40.800 0.082 0.000 1.198 133 D HN 0.399 nan 8.370 nan 0.000 0.437 134 F N 2.514 122.472 119.950 0.014 0.000 2.146 134 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 134 F C 1.834 177.639 175.800 0.008 0.000 1.096 134 F CA 1.226 59.231 58.000 0.008 0.000 1.275 134 F CB 0.155 39.158 39.000 0.005 0.000 1.008 134 F HN 0.527 nan 8.300 nan 0.000 0.480 135 E N -0.613 119.552 120.200 -0.058 0.000 2.150 135 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 135 E C 2.328 178.837 176.600 -0.152 0.000 0.985 135 E CA 1.292 57.612 56.400 -0.135 0.000 0.814 135 E CB -0.401 29.300 29.700 0.001 0.000 0.752 135 E HN 0.444 nan 8.360 nan 0.000 0.466 136 C N 0.213 119.461 119.300 -0.088 0.000 2.489 136 C HA -0.080 4.379 4.460 -0.000 0.000 0.279 136 C C 2.889 177.819 174.990 -0.100 0.000 1.266 136 C CA 1.008 59.987 59.018 -0.064 0.000 1.707 136 C CB -0.789 26.945 27.740 -0.010 0.000 2.059 136 C HN 0.487 nan 8.230 nan 0.000 0.481 137 T N 0.322 114.805 114.554 -0.118 0.000 2.759 137 T HA -0.180 4.169 4.350 -0.000 0.000 0.269 137 T C 1.756 176.338 174.700 -0.196 0.000 1.042 137 T CA 2.192 64.216 62.100 -0.127 0.000 1.140 137 T CB -0.414 68.395 68.868 -0.099 0.000 0.864 137 T HN 0.591 nan 8.240 nan 0.000 0.455 138 T N 1.489 115.839 114.554 -0.341 0.000 2.812 138 T HA 0.077 4.427 4.350 -0.000 0.000 0.264 138 T C 2.344 176.927 174.700 -0.196 0.000 1.042 138 T CA 1.029 62.917 62.100 -0.353 0.000 1.140 138 T CB -0.380 68.142 68.868 -0.575 0.000 0.870 138 T HN 0.420 nan 8.240 nan 0.000 0.445 139 A N 0.865 123.590 122.820 -0.160 0.000 1.969 139 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 139 A C 2.206 179.740 177.584 -0.083 0.000 1.169 139 A CA 0.954 52.929 52.037 -0.102 0.000 0.635 139 A CB -0.638 18.314 19.000 -0.081 0.000 0.810 139 A HN 0.466 nan 8.150 nan 0.000 0.445 140 L N -0.867 120.306 121.223 -0.083 0.000 2.109 140 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 140 L C 2.428 179.260 176.870 -0.064 0.000 1.086 140 L CA 0.664 55.465 54.840 -0.064 0.000 0.760 140 L CB -0.327 41.702 42.059 -0.051 0.000 0.910 140 L HN 0.229 nan 8.230 nan 0.000 0.437 141 V N -0.356 119.513 119.914 -0.075 0.000 2.379 141 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 141 V C 2.256 178.313 176.094 -0.061 0.000 1.044 141 V CA 1.625 63.886 62.300 -0.064 0.000 1.036 141 V CB -0.261 31.521 31.823 -0.067 0.000 0.664 141 V HN 0.404 nan 8.190 nan 0.000 0.453 142 E N -0.059 120.101 120.200 -0.068 0.000 2.152 142 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 142 E C 2.272 178.839 176.600 -0.054 0.000 0.983 142 E CA 1.033 57.399 56.400 -0.056 0.000 0.818 142 E CB -0.243 29.423 29.700 -0.057 0.000 0.758 142 E HN 0.588 nan 8.360 nan 0.000 0.467 143 A N 1.189 123.973 122.820 -0.060 0.000 1.898 143 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 143 A C 2.350 179.891 177.584 -0.072 0.000 1.181 143 A CA 1.549 53.548 52.037 -0.063 0.000 0.620 143 A CB -0.578 18.383 19.000 -0.065 0.000 0.819 143 A HN 0.300 nan 8.150 nan 0.000 0.442 144 A N -0.621 122.157 122.820 -0.070 0.000 1.930 144 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 144 A C 2.064 179.614 177.584 -0.058 0.000 1.175 144 A CA 2.180 54.173 52.037 -0.073 0.000 0.627 144 A CB -0.329 18.636 19.000 -0.059 0.000 0.815 144 A HN 0.378 nan 8.150 nan 0.000 0.443 145 K N 0.577 120.947 120.400 -0.049 0.000 2.103 145 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 145 K C 2.303 178.884 176.600 -0.033 0.000 1.052 145 K CA 1.521 57.785 56.287 -0.037 0.000 0.945 145 K CB -0.286 32.194 32.500 -0.034 0.000 0.722 145 K HN 0.617 nan 8.250 nan 0.000 0.443 146 S N 0.117 115.794 115.700 -0.039 0.000 2.428 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 146 S C 1.642 176.222 174.600 -0.034 0.000 1.014 146 S CA 0.998 59.178 58.200 -0.033 0.000 0.957 146 S CB -0.518 62.661 63.200 -0.036 0.000 0.784 146 S HN 0.413 nan 8.310 nan 0.000 0.499 147 I N -2.209 118.333 120.570 -0.047 0.000 3.941 147 I HA 0.636 4.806 4.170 -0.000 0.000 0.335 147 I C 1.083 177.191 176.117 -0.015 0.000 1.402 147 I CA 0.020 61.293 61.300 -0.046 0.000 1.112 147 I CB -0.184 37.760 38.000 -0.094 0.000 1.043 147 I HN 0.220 nan 8.210 nan 0.000 0.395 148 G N 1.503 110.298 108.800 -0.007 0.000 2.273 148 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.280 148 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.280 148 G C 0.345 175.283 174.900 0.063 0.000 1.047 148 G CA 0.141 45.252 45.100 0.018 0.000 0.869 148 G HN 1.015 nan 8.290 nan 0.000 0.502 149 A N 0.058 122.925 122.820 0.078 0.000 2.354 149 A HA 0.791 5.111 4.320 -0.000 0.000 0.269 149 A C 0.969 178.582 177.584 0.049 0.000 1.109 149 A CA 0.744 52.889 52.037 0.179 0.000 0.800 149 A CB 0.561 19.673 19.000 0.187 0.000 1.045 149 A HN 1.836 nan 8.150 nan 0.000 0.489 150 T N 1.081 115.650 114.554 0.026 0.000 2.738 150 T HA 0.477 4.827 4.350 -0.000 0.000 0.293 150 T C 0.092 174.692 174.700 -0.166 0.000 0.913 150 T CA 0.007 62.065 62.100 -0.071 0.000 1.103 150 T CB -0.402 68.439 68.868 -0.045 0.000 0.880 150 T HN 0.526 nan 8.240 nan 0.000 0.526 151 T N 4.938 119.331 114.554 -0.268 0.000 2.888 151 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 151 T C -0.748 173.653 174.700 -0.498 0.000 1.017 151 T CA -0.764 61.182 62.100 -0.256 0.000 1.022 151 T CB 0.937 69.739 68.868 -0.111 0.000 1.013 151 T HN 0.727 nan 8.240 nan 0.000 0.465 152 H N 0.373 119.461 119.070 0.030 0.000 2.679 152 H HA 0.572 5.128 4.556 -0.000 0.000 0.360 152 H C -1.159 174.184 175.328 0.024 0.000 1.105 152 H CA -0.550 55.522 56.048 0.039 0.000 1.196 152 H CB 1.843 31.634 29.762 0.049 0.000 1.636 152 H HN 0.262 nan 8.280 nan 0.000 0.531 153 V N 1.767 121.763 119.914 0.136 0.000 2.540 153 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 153 V C 0.498 176.637 176.094 0.074 0.000 1.035 153 V CA -0.211 62.134 62.300 0.076 0.000 0.873 153 V CB 1.481 33.332 31.823 0.045 0.000 0.992 153 V HN 1.107 nan 8.190 nan 0.000 0.428 154 G N 2.913 111.742 108.800 0.049 0.000 2.360 154 G HA2 0.386 4.346 3.960 -0.000 0.000 0.276 154 G HA3 0.386 4.346 3.960 -0.000 0.000 0.276 154 G C -1.434 173.470 174.900 0.008 0.000 1.256 154 G CA -0.425 44.695 45.100 0.034 0.000 0.890 154 G HN 0.524 nan 8.290 nan 0.000 0.486 155 V N 0.521 120.429 119.914 -0.009 0.000 2.686 155 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 155 V C 0.319 176.367 176.094 -0.076 0.000 1.057 155 V CA 0.029 62.305 62.300 -0.041 0.000 1.012 155 V CB 1.441 33.236 31.823 -0.046 0.000 1.006 155 V HN 0.788 nan 8.190 nan 0.000 0.477 156 T N 3.311 117.805 114.554 -0.099 0.000 2.848 156 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 156 T C -0.152 174.433 174.700 -0.191 0.000 0.995 156 T CA -0.263 61.762 62.100 -0.125 0.000 0.970 156 T CB 1.556 70.383 68.868 -0.068 0.000 0.976 156 T HN 0.931 nan 8.240 nan 0.000 0.441 157 A N 2.460 125.112 122.820 -0.280 0.000 2.362 157 A HA 0.622 4.942 4.320 -0.000 0.000 0.276 157 A C 0.402 177.944 177.584 -0.069 0.000 1.153 157 A CA -0.382 51.458 52.037 -0.329 0.000 0.813 157 A CB 0.334 18.976 19.000 -0.597 0.000 1.081 157 A HN 0.637 nan 8.150 nan 0.000 0.507 158 S N 1.984 117.651 115.700 -0.055 0.000 2.669 158 S HA 0.532 5.001 4.470 -0.000 0.000 0.315 158 S C -0.243 174.372 174.600 0.024 0.000 1.106 158 S CA -0.294 57.909 58.200 0.004 0.000 1.107 158 S CB 0.413 63.605 63.200 -0.013 0.000 0.990 158 S HN 1.122 nan 8.310 nan 0.000 0.471 159 S N 3.299 119.014 115.700 0.025 0.000 2.501 159 S HA 0.398 4.867 4.470 -0.000 0.000 0.301 159 S C 0.385 174.963 174.600 -0.036 0.000 1.096 159 S CA -0.560 57.629 58.200 -0.018 0.000 1.063 159 S CB 1.335 64.464 63.200 -0.119 0.000 1.042 159 S HN 0.661 nan 8.310 nan 0.000 0.494 160 D N 1.904 122.285 120.400 -0.031 0.000 2.371 160 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 160 D C 0.694 176.970 176.300 -0.040 0.000 0.986 160 D CA 0.940 54.926 54.000 -0.022 0.000 0.899 160 D CB 0.145 40.945 40.800 0.001 0.000 0.902 160 D HN 0.730 nan 8.370 nan 0.000 0.530 161 T N -3.734 110.761 114.554 -0.099 0.000 2.893 161 T HA 0.273 4.623 4.350 -0.000 0.000 0.291 161 T C 0.517 175.145 174.700 -0.120 0.000 1.028 161 T CA -0.889 61.165 62.100 -0.076 0.000 0.995 161 T CB 1.303 70.112 68.868 -0.098 0.000 1.051 161 T HN -0.130 nan 8.240 nan 0.000 0.470 162 F N 0.510 120.320 119.950 -0.234 0.000 2.367 162 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 162 F C 0.848 176.309 175.800 -0.565 0.000 1.094 162 F CA 0.783 58.526 58.000 -0.427 0.000 1.409 162 F CB -0.121 38.559 39.000 -0.535 0.000 1.064 162 F HN 0.678 nan 8.300 nan 0.000 0.528 163 Y N 0.488 120.712 120.300 -0.126 0.000 2.435 163 Y HA 0.179 4.729 4.550 -0.000 0.000 0.251 163 Y C -0.444 175.277 175.900 -0.299 0.000 1.077 163 Y CA 0.274 58.261 58.100 -0.188 0.000 1.243 163 Y CB -1.974 36.472 38.460 -0.023 0.000 1.107 163 Y HN -0.235 nan 8.280 nan 0.000 0.496 164 P HA -0.097 nan 4.420 nan 0.000 0.217 164 P C 1.492 178.545 177.300 -0.413 0.000 1.150 164 P CA 2.248 65.221 63.100 -0.212 0.000 0.832 164 P CB -0.218 31.411 31.700 -0.118 0.000 0.787 165 G N -0.037 108.412 108.800 -0.584 0.000 2.471 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 165 G C 1.301 175.795 174.900 -0.676 0.000 1.125 165 G CA 0.267 44.789 45.100 -0.962 0.000 0.775 165 G HN 0.385 nan 8.290 nan 0.000 0.548 166 Q N -0.398 118.961 119.800 -0.735 0.000 2.189 166 Q HA 0.222 4.562 4.340 -0.000 0.000 0.221 166 Q C -0.054 175.614 176.000 -0.553 0.000 0.848 166 Q CA -0.295 54.805 55.803 -1.172 0.000 1.007 166 Q CB 0.477 28.392 28.738 -1.371 0.000 1.116 166 Q HN 0.544 nan 8.270 nan 0.000 0.481 167 E N 1.883 121.885 120.200 -0.331 0.000 2.228 167 E HA -0.232 4.118 4.350 -0.000 0.000 0.213 167 E C -0.887 175.540 176.600 -0.287 0.000 1.282 167 E CA 0.155 56.402 56.400 -0.256 0.000 0.707 167 E CB -0.338 29.357 29.700 -0.008 0.000 1.150 167 E HN 0.373 nan 8.360 nan 0.000 0.362 168 R N -0.027 120.294 120.500 -0.298 0.000 2.357 168 R HA 0.182 4.522 4.340 -0.000 0.000 0.296 168 R C 0.339 176.506 176.300 -0.222 0.000 1.052 168 R CA -0.057 55.957 56.100 -0.143 0.000 0.988 168 R CB 0.447 30.731 30.300 -0.027 0.000 1.025 168 R HN 0.211 nan 8.270 nan 0.000 0.469 169 Y N -0.571 119.758 120.300 0.048 0.000 2.430 169 Y HA 0.053 4.603 4.550 -0.000 0.000 0.248 169 Y C 0.553 176.473 175.900 0.035 0.000 1.108 169 Y CA -0.174 57.948 58.100 0.037 0.000 1.264 169 Y CB 0.596 39.070 38.460 0.024 0.000 1.172 169 Y HN 0.511 nan 8.280 nan 0.000 0.520 170 D N 1.547 122.053 120.400 0.177 0.000 2.619 170 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 170 D C 0.032 176.382 176.300 0.083 0.000 1.133 170 D CA 0.192 54.266 54.000 0.123 0.000 1.017 170 D CB -0.121 40.753 40.800 0.123 0.000 1.077 170 D HN 0.255 nan 8.370 nan 0.000 0.503 171 T N -1.773 112.803 114.554 0.038 0.000 2.831 171 T HA 0.147 4.497 4.350 -0.000 0.000 0.287 171 T C 0.939 175.644 174.700 0.008 0.000 1.070 171 T CA -0.779 61.297 62.100 -0.040 0.000 1.010 171 T CB 0.441 69.263 68.868 -0.078 0.000 1.264 171 T HN 0.051 nan 8.240 nan 0.000 0.532 172 Y N 1.609 121.841 120.300 -0.112 0.000 2.165 172 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 172 Y C 2.682 178.563 175.900 -0.033 0.000 1.155 172 Y CA 2.662 60.721 58.100 -0.069 0.000 1.164 172 Y CB -0.562 37.849 38.460 -0.082 0.000 0.978 172 Y HN 0.740 nan 8.280 nan 0.000 0.513 173 S N -1.392 114.204 115.700 -0.173 0.000 2.486 173 S HA 0.202 4.672 4.470 -0.000 0.000 0.220 173 S C 1.882 176.419 174.600 -0.105 0.000 1.011 173 S CA 0.442 58.507 58.200 -0.225 0.000 0.921 173 S CB -0.508 62.655 63.200 -0.063 0.000 0.785 173 S HN 0.916 nan 8.310 nan 0.000 0.517 174 G N 2.115 110.899 108.800 -0.028 0.000 2.187 174 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 174 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 174 G C 0.026 175.020 174.900 0.157 0.000 1.000 174 G CA 0.668 45.808 45.100 0.068 0.000 0.718 174 G HN 1.012 nan 8.290 nan 0.000 0.519 175 R N -1.618 118.937 120.500 0.091 0.000 2.803 175 R HA 0.827 5.167 4.340 -0.000 0.000 0.276 175 R C -0.897 175.426 176.300 0.037 0.000 0.978 175 R CA -1.074 55.102 56.100 0.126 0.000 0.939 175 R CB 2.077 32.424 30.300 0.078 0.000 1.179 175 R HN 0.249 nan 8.270 nan 0.000 0.472 176 V N 2.367 122.321 119.914 0.068 0.000 2.540 176 V HA 0.298 4.418 4.120 -0.000 0.000 0.302 176 V C -0.041 176.117 176.094 0.105 0.000 1.035 176 V CA -1.133 61.169 62.300 0.004 0.000 0.873 176 V CB 1.787 33.531 31.823 -0.131 0.000 0.992 176 V HN 0.697 nan 8.190 nan 0.000 0.428 177 V N 5.796 125.788 119.914 0.130 0.000 2.928 177 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 177 V C 1.906 178.097 176.094 0.161 0.000 1.105 177 V CA 0.699 63.090 62.300 0.151 0.000 1.223 177 V CB 0.758 32.692 31.823 0.185 0.000 0.930 177 V HN 0.971 nan 8.190 nan 0.000 0.499 178 R N 3.090 123.658 120.500 0.114 0.000 2.134 178 R HA -0.286 4.054 4.340 -0.000 0.000 0.248 178 R C 1.973 178.301 176.300 0.046 0.000 1.143 178 R CA 2.844 58.990 56.100 0.076 0.000 0.957 178 R CB -0.654 29.679 30.300 0.055 0.000 0.867 178 R HN 1.007 nan 8.270 nan 0.000 0.441 179 H N -1.176 117.856 119.070 -0.064 0.000 2.390 179 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 179 H C 1.250 176.347 175.328 -0.384 0.000 1.106 179 H CA 2.467 58.365 56.048 -0.250 0.000 1.297 179 H CB -0.140 29.407 29.762 -0.358 0.000 1.375 179 H HN 0.257 nan 8.280 nan 0.000 0.509 180 F N -0.237 119.768 119.950 0.091 0.000 2.695 180 F HA 0.214 4.741 4.527 -0.000 0.000 0.303 180 F C 0.897 176.695 175.800 -0.003 0.000 1.091 180 F CA -0.231 57.793 58.000 0.040 0.000 1.300 180 F CB 0.363 39.419 39.000 0.093 0.000 1.071 180 F HN -0.165 nan 8.300 nan 0.000 0.578 181 K N 0.912 121.390 120.400 0.130 0.000 2.402 181 K HA 0.212 4.532 4.320 -0.000 0.000 0.285 181 K C 1.075 177.701 176.600 0.043 0.000 1.054 181 K CA 0.836 57.197 56.287 0.123 0.000 1.001 181 K CB 0.200 32.764 32.500 0.106 0.000 0.946 181 K HN 0.406 nan 8.250 nan 0.000 0.473 182 G N 2.198 111.043 108.800 0.074 0.000 2.148 182 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 182 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 182 G C 0.799 175.638 174.900 -0.103 0.000 0.981 182 G CA 0.850 45.947 45.100 -0.004 0.000 0.670 182 G HN 0.695 nan 8.290 nan 0.000 0.528 183 S N -0.762 114.881 115.700 -0.095 0.000 2.395 183 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 183 S C 2.290 176.692 174.600 -0.331 0.000 1.027 183 S CA 1.526 59.529 58.200 -0.330 0.000 0.965 183 S CB -0.250 62.897 63.200 -0.090 0.000 0.812 183 S HN 0.793 nan 8.310 nan 0.000 0.482 184 M N 1.734 121.379 119.600 0.076 0.000 2.108 184 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 184 M C 2.328 178.670 176.300 0.070 0.000 1.066 184 M CA 2.199 57.637 55.300 0.230 0.000 1.107 184 M CB -0.319 32.464 32.600 0.306 0.000 1.356 184 M HN 0.534 nan 8.290 nan 0.000 0.406 185 E N -0.137 120.067 120.200 0.007 0.000 2.077 185 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 185 E C 1.864 178.425 176.600 -0.065 0.000 0.989 185 E CA 1.313 57.703 56.400 -0.015 0.000 0.800 185 E CB -0.068 29.621 29.700 -0.018 0.000 0.746 185 E HN 0.554 nan 8.360 nan 0.000 0.452 186 E N 0.005 120.092 120.200 -0.189 0.000 2.051 186 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 186 E C 1.849 178.378 176.600 -0.118 0.000 0.991 186 E CA 1.325 57.570 56.400 -0.258 0.000 0.799 186 E CB -0.367 29.014 29.700 -0.533 0.000 0.748 186 E HN 0.516 nan 8.360 nan 0.000 0.449 187 W N 1.487 122.781 121.300 -0.010 0.000 2.374 187 W HA -0.189 4.471 4.660 -0.000 0.000 0.288 187 W C 2.586 179.067 176.519 -0.063 0.000 1.218 187 W CA 0.761 58.078 57.345 -0.046 0.000 1.245 187 W CB -0.166 29.235 29.460 -0.099 0.000 1.126 187 W HN 0.234 nan 8.180 nan 0.000 0.545 188 Q N 0.696 120.585 119.800 0.147 0.000 2.245 188 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 188 Q C 2.181 178.216 176.000 0.059 0.000 0.955 188 Q CA 1.478 57.325 55.803 0.072 0.000 0.870 188 Q CB -0.488 28.275 28.738 0.040 0.000 0.945 188 Q HN 0.139 nan 8.270 nan 0.000 0.461 189 A N 0.959 123.807 122.820 0.047 0.000 2.067 189 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 189 A C 1.907 179.521 177.584 0.051 0.000 1.158 189 A CA 0.991 53.048 52.037 0.033 0.000 0.661 189 A CB -0.364 18.640 19.000 0.007 0.000 0.801 189 A HN 0.482 nan 8.150 nan 0.000 0.452 190 M N -1.150 118.503 119.600 0.088 0.000 2.561 190 M HA 0.170 4.650 4.480 -0.000 0.000 0.238 190 M C 1.269 177.618 176.300 0.082 0.000 1.131 190 M CA 0.715 56.076 55.300 0.102 0.000 1.046 190 M CB 0.253 32.962 32.600 0.181 0.000 1.532 190 M HN 0.594 nan 8.290 nan 0.000 0.497 191 G N 0.785 109.627 108.800 0.069 0.000 2.143 191 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 191 G C 0.047 174.968 174.900 0.035 0.000 0.981 191 G CA -0.176 44.957 45.100 0.055 0.000 0.665 191 G HN 0.323 nan 8.290 nan 0.000 0.528 192 V N 1.515 121.446 119.914 0.029 0.000 2.655 192 V HA 0.263 4.383 4.120 -0.000 0.000 0.300 192 V C 1.791 177.839 176.094 -0.076 0.000 1.044 192 V CA 0.899 63.174 62.300 -0.042 0.000 1.095 192 V CB 1.329 33.100 31.823 -0.085 0.000 0.952 192 V HN 0.382 nan 8.190 nan 0.000 0.485 193 M N 3.080 122.622 119.600 -0.097 0.000 2.248 193 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 193 M C 0.546 176.755 176.300 -0.152 0.000 1.079 193 M CA 0.988 56.220 55.300 -0.113 0.000 1.150 193 M CB 0.060 32.615 32.600 -0.075 0.000 1.366 193 M HN 0.948 nan 8.290 nan 0.000 0.433 194 N N -1.619 116.976 118.700 -0.175 0.000 2.961 194 N HA 0.182 4.921 4.740 -0.000 0.000 0.245 194 N C -1.998 173.393 175.510 -0.198 0.000 1.404 194 N CA -0.649 52.309 53.050 -0.155 0.000 0.880 194 N CB 1.091 39.539 38.487 -0.066 0.000 1.461 194 N HN -0.108 nan 8.380 nan 0.000 0.510 195 Y N -0.185 120.077 120.300 -0.063 0.000 2.360 195 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 195 Y C 0.420 176.282 175.900 -0.062 0.000 1.039 195 Y CA -0.144 57.907 58.100 -0.081 0.000 1.109 195 Y CB 1.548 39.946 38.460 -0.103 0.000 1.201 195 Y HN 0.809 nan 8.280 nan 0.000 0.458 196 E N -0.041 120.234 120.200 0.127 0.000 2.310 196 E HA 0.520 4.870 4.350 -0.000 0.000 0.243 196 E C -0.901 175.729 176.600 0.049 0.000 1.027 196 E CA -0.682 55.763 56.400 0.074 0.000 0.887 196 E CB 1.121 30.851 29.700 0.050 0.000 1.828 196 E HN 0.439 nan 8.360 nan 0.000 0.456 197 M N -0.823 118.798 119.600 0.035 0.000 2.260 197 M HA 0.314 4.794 4.480 -0.000 0.000 0.326 197 M C 0.028 176.334 176.300 0.011 0.000 0.930 197 M CA 0.235 55.547 55.300 0.021 0.000 1.051 197 M CB 0.739 33.355 32.600 0.026 0.000 1.748 197 M HN 0.467 nan 8.290 nan 0.000 0.606 198 E N -0.453 119.753 120.200 0.009 0.000 2.572 198 E HA 0.085 4.435 4.350 -0.000 0.000 0.220 198 E C 1.751 178.344 176.600 -0.011 0.000 0.945 198 E CA 0.418 56.817 56.400 -0.000 0.000 1.070 198 E CB 0.401 30.103 29.700 0.003 0.000 1.090 198 E HN 0.319 nan 8.360 nan 0.000 0.506 199 S N 0.630 116.326 115.700 -0.007 0.000 2.371 199 S HA -0.035 4.434 4.470 -0.000 0.000 0.224 199 S C 2.270 176.861 174.600 -0.016 0.000 1.029 199 S CA 0.761 58.953 58.200 -0.012 0.000 0.978 199 S CB -0.304 62.891 63.200 -0.008 0.000 0.833 199 S HN 0.213 nan 8.310 nan 0.000 0.466 200 A N 1.903 124.718 122.820 -0.008 0.000 1.892 200 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 200 A C 2.439 180.023 177.584 0.001 0.000 1.188 200 A CA 2.391 54.430 52.037 0.005 0.000 0.631 200 A CB -1.803 17.205 19.000 0.014 0.000 0.822 200 A HN 0.583 nan 8.150 nan 0.000 0.447 201 T N -0.177 114.368 114.554 -0.015 0.000 2.701 201 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 201 T C 1.872 176.491 174.700 -0.134 0.000 1.040 201 T CA 1.473 63.548 62.100 -0.042 0.000 1.147 201 T CB -0.406 68.445 68.868 -0.029 0.000 0.865 201 T HN 0.353 nan 8.240 nan 0.000 0.426 202 L N 1.071 122.219 121.223 -0.124 0.000 2.012 202 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 202 L C 2.144 178.915 176.870 -0.164 0.000 1.073 202 L CA 1.692 56.424 54.840 -0.180 0.000 0.748 202 L CB -0.767 41.222 42.059 -0.117 0.000 0.891 202 L HN 0.250 nan 8.230 nan 0.000 0.431 203 L N -1.396 119.781 121.223 -0.077 0.000 2.027 203 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 203 L C 2.382 179.251 176.870 -0.003 0.000 1.074 203 L CA 1.704 56.530 54.840 -0.024 0.000 0.745 203 L CB -1.201 40.865 42.059 0.013 0.000 0.898 203 L HN 0.274 nan 8.230 nan 0.000 0.433 204 T N 0.749 115.304 114.554 0.001 0.000 2.708 204 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 204 T C 1.853 176.472 174.700 -0.134 0.000 1.037 204 T CA 2.023 64.146 62.100 0.038 0.000 1.146 204 T CB -0.254 68.655 68.868 0.068 0.000 0.865 204 T HN 0.439 nan 8.240 nan 0.000 0.435 205 M N -0.074 119.324 119.600 -0.337 0.000 2.296 205 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 205 M C 2.193 178.230 176.300 -0.439 0.000 1.064 205 M CA 1.431 56.306 55.300 -0.707 0.000 1.109 205 M CB -0.872 30.877 32.600 -1.418 0.000 1.396 205 M HN 0.170 nan 8.290 nan 0.000 0.430 206 C N 1.150 120.279 119.300 -0.285 0.000 2.522 206 C HA 0.240 4.700 4.460 -0.000 0.000 0.280 206 C C 3.273 178.244 174.990 -0.032 0.000 1.303 206 C CA 0.884 59.806 59.018 -0.160 0.000 1.709 206 C CB -0.937 26.728 27.740 -0.125 0.000 2.071 206 C HN 0.762 nan 8.230 nan 0.000 0.492 207 A N 1.249 124.087 122.820 0.031 0.000 1.933 207 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 207 A C 2.179 179.862 177.584 0.165 0.000 1.175 207 A CA 2.201 54.331 52.037 0.154 0.000 0.628 207 A CB -0.773 18.396 19.000 0.282 0.000 0.814 207 A HN 0.702 nan 8.150 nan 0.000 0.444 208 S N -1.443 114.247 115.700 -0.017 0.000 2.607 208 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 208 S C 1.068 175.627 174.600 -0.067 0.000 0.969 208 S CA 0.773 58.860 58.200 -0.188 0.000 0.927 208 S CB -0.067 62.825 63.200 -0.514 0.000 0.772 208 S HN 0.669 nan 8.310 nan 0.000 0.533 209 Q N -0.199 119.586 119.800 -0.025 0.000 2.093 209 Q HA 0.347 4.687 4.340 -0.000 0.000 0.217 209 Q C 0.827 176.844 176.000 0.029 0.000 0.785 209 Q CA 0.130 55.933 55.803 -0.000 0.000 1.038 209 Q CB 1.114 29.839 28.738 -0.022 0.000 1.190 209 Q HN 0.640 nan 8.270 nan 0.000 0.468 210 G N 1.228 110.056 108.800 0.047 0.000 2.159 210 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 210 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 210 G C -0.012 174.930 174.900 0.070 0.000 0.977 210 G CA 0.042 45.177 45.100 0.059 0.000 0.652 210 G HN 0.243 nan 8.290 nan 0.000 0.531 211 L N 0.245 121.514 121.223 0.075 0.000 2.343 211 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 211 L C 1.045 177.991 176.870 0.127 0.000 1.056 211 L CA -1.030 53.885 54.840 0.124 0.000 0.804 211 L CB 1.084 43.244 42.059 0.168 0.000 1.203 211 L HN 0.040 nan 8.230 nan 0.000 0.440 212 R N 1.983 122.575 120.500 0.152 0.000 2.297 212 R HA 0.737 5.077 4.340 -0.000 0.000 0.308 212 R C -0.688 175.717 176.300 0.175 0.000 1.029 212 R CA -0.449 55.727 56.100 0.126 0.000 0.929 212 R CB 1.456 31.806 30.300 0.083 0.000 1.046 212 R HN 0.725 nan 8.270 nan 0.000 0.461 213 A N 1.581 124.475 122.820 0.122 0.000 2.486 213 A HA 0.766 5.085 4.320 -0.000 0.000 0.300 213 A C -0.702 176.922 177.584 0.067 0.000 1.048 213 A CA -0.621 51.488 52.037 0.119 0.000 0.696 213 A CB 2.157 21.203 19.000 0.077 0.000 1.278 213 A HN 0.763 nan 8.150 nan 0.000 0.405 214 G N -0.253 108.582 108.800 0.058 0.000 2.630 214 G HA2 0.714 4.674 3.960 -0.000 0.000 0.296 214 G HA3 0.714 4.674 3.960 -0.000 0.000 0.296 214 G C -1.099 173.817 174.900 0.027 0.000 1.285 214 G CA -0.591 44.526 45.100 0.027 0.000 0.958 214 G HN 1.236 nan 8.290 nan 0.000 0.479 215 M N 1.252 120.860 119.600 0.013 0.000 2.271 215 M HA 0.689 5.168 4.480 -0.000 0.000 0.285 215 M C -1.851 174.453 176.300 0.007 0.000 1.059 215 M CA -0.735 54.572 55.300 0.013 0.000 0.940 215 M CB 1.914 34.520 32.600 0.010 0.000 1.636 215 M HN 0.752 nan 8.290 nan 0.000 0.460 216 V N 3.962 123.881 119.914 0.009 0.000 3.007 216 V HA 1.062 5.182 4.120 -0.000 0.000 0.311 216 V C -1.784 174.318 176.094 0.014 0.000 1.120 216 V CA 0.202 62.507 62.300 0.008 0.000 0.980 216 V CB 2.125 33.947 31.823 -0.002 0.000 1.033 216 V HN 1.308 nan 8.190 nan 0.000 0.429 217 A N 3.354 126.186 122.820 0.020 0.000 2.566 217 A HA 0.832 5.152 4.320 -0.000 0.000 0.297 217 A C -0.374 177.231 177.584 0.037 0.000 1.059 217 A CA -0.049 52.004 52.037 0.026 0.000 0.691 217 A CB 1.591 20.606 19.000 0.025 0.000 1.282 217 A HN 1.681 nan 8.150 nan 0.000 0.401 218 G N 0.315 109.139 108.800 0.039 0.000 2.356 218 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 218 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 218 G C -0.420 174.505 174.900 0.041 0.000 1.145 218 G CA -0.371 44.759 45.100 0.049 0.000 0.850 218 G HN 1.012 nan 8.290 nan 0.000 0.487 219 V N 3.665 123.603 119.914 0.041 0.000 2.455 219 V HA 0.111 4.231 4.120 -0.000 0.000 0.273 219 V C 1.309 177.419 176.094 0.026 0.000 1.045 219 V CA 0.043 62.361 62.300 0.029 0.000 0.976 219 V CB 0.727 32.562 31.823 0.021 0.000 0.993 219 V HN 0.769 nan 8.190 nan 0.000 0.475 220 I N 3.211 123.799 120.570 0.030 0.000 4.070 220 I HA 0.499 4.668 4.170 -0.000 0.000 0.328 220 I C 0.275 176.411 176.117 0.031 0.000 1.298 220 I CA 0.334 61.652 61.300 0.029 0.000 1.173 220 I CB 0.955 38.975 38.000 0.034 0.000 1.051 220 I HN 0.418 nan 8.210 nan 0.000 0.409 221 V N 1.233 121.166 119.914 0.031 0.000 3.120 221 V HA 0.468 4.588 4.120 -0.000 0.000 0.303 221 V C -1.785 174.318 176.094 0.015 0.000 1.238 221 V CA -0.597 61.719 62.300 0.028 0.000 1.008 221 V CB 2.448 34.298 31.823 0.044 0.000 1.064 221 V HN 0.341 nan 8.190 nan 0.000 0.434 222 N N 4.129 122.835 118.700 0.010 0.000 2.443 222 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 222 N C 0.475 175.992 175.510 0.012 0.000 0.985 222 N CA -0.580 52.468 53.050 -0.003 0.000 0.921 222 N CB 1.845 40.322 38.487 -0.017 0.000 1.195 222 N HN 0.586 nan 8.380 nan 0.000 0.492 223 R N 0.905 121.417 120.500 0.020 0.000 2.276 223 R HA -0.024 4.316 4.340 -0.000 0.000 0.203 223 R C 1.483 177.808 176.300 0.041 0.000 1.017 223 R CA 0.814 56.940 56.100 0.042 0.000 1.010 223 R CB -0.670 29.678 30.300 0.082 0.000 0.900 223 R HN 0.699 nan 8.270 nan 0.000 0.469 224 T N -1.700 112.868 114.554 0.023 0.000 3.007 224 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 224 T C 1.571 176.284 174.700 0.022 0.000 1.107 224 T CA 0.791 62.904 62.100 0.022 0.000 1.118 224 T CB 0.201 69.075 68.868 0.009 0.000 0.889 224 T HN 0.040 nan 8.240 nan 0.000 0.506 225 Q N 0.474 120.286 119.800 0.021 0.000 2.389 225 Q HA 0.363 4.703 4.340 -0.000 0.000 0.201 225 Q C 0.612 176.629 176.000 0.029 0.000 0.956 225 Q CA 0.773 56.589 55.803 0.021 0.000 0.871 225 Q CB 0.418 29.166 28.738 0.017 0.000 0.990 225 Q HN 0.629 nan 8.270 nan 0.000 0.554 226 Q N -0.649 119.170 119.800 0.033 0.000 2.421 226 Q HA 0.265 4.604 4.340 -0.000 0.000 0.280 226 Q C 0.225 176.251 176.000 0.043 0.000 1.085 226 Q CA -0.265 55.562 55.803 0.040 0.000 0.807 226 Q CB 2.267 31.029 28.738 0.039 0.000 1.405 226 Q HN 0.047 nan 8.270 nan 0.000 0.419 227 E N 0.478 120.710 120.200 0.053 0.000 2.086 227 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 227 E C 0.217 176.850 176.600 0.055 0.000 0.975 227 E CA 0.760 57.186 56.400 0.043 0.000 0.813 227 E CB 0.492 30.234 29.700 0.070 0.000 0.768 227 E HN 0.364 nan 8.360 nan 0.000 0.457 228 I N 2.601 123.226 120.570 0.093 0.000 2.377 228 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 228 I C -2.276 173.898 176.117 0.094 0.000 0.987 228 I CA -2.893 58.484 61.300 0.129 0.000 1.185 228 I CB 0.746 38.832 38.000 0.144 0.000 1.341 228 I HN -0.214 nan 8.210 nan 0.000 0.455 229 P HA 0.083 nan 4.420 nan 0.000 0.269 229 P C -0.248 177.081 177.300 0.048 0.000 1.217 229 P CA -0.201 62.939 63.100 0.066 0.000 0.783 229 P CB 0.571 32.312 31.700 0.069 0.000 0.898 230 N N 0.459 119.180 118.700 0.034 0.000 2.499 230 N HA 0.172 4.912 4.740 -0.000 0.000 0.281 230 N C 1.138 176.659 175.510 0.018 0.000 1.098 230 N CA -0.096 52.969 53.050 0.025 0.000 0.979 230 N CB 1.452 39.951 38.487 0.019 0.000 1.121 230 N HN 0.330 nan 8.380 nan 0.000 0.466 231 A N 3.452 126.281 122.820 0.015 0.000 1.858 231 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 231 A C 1.807 179.394 177.584 0.004 0.000 1.190 231 A CA 1.462 53.504 52.037 0.008 0.000 0.617 231 A CB -0.449 18.555 19.000 0.006 0.000 0.827 231 A HN 0.870 nan 8.150 nan 0.000 0.443 232 E N -0.979 119.224 120.200 0.004 0.000 2.085 232 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 232 E C 1.613 178.211 176.600 -0.002 0.000 0.994 232 E CA 1.705 58.105 56.400 0.001 0.000 0.801 232 E CB -0.923 28.777 29.700 0.001 0.000 0.743 232 E HN 0.446 nan 8.360 nan 0.000 0.453 233 T N -0.705 113.849 114.554 -0.001 0.000 3.144 233 T HA 0.209 4.559 4.350 -0.000 0.000 0.249 233 T C 1.457 176.155 174.700 -0.003 0.000 1.089 233 T CA -0.131 61.966 62.100 -0.004 0.000 0.989 233 T CB -0.191 68.674 68.868 -0.004 0.000 0.992 233 T HN 0.092 nan 8.240 nan 0.000 0.540 234 M N -0.179 119.421 119.600 0.000 0.000 2.334 234 M HA 0.180 4.659 4.480 -0.000 0.000 0.266 234 M C 2.202 178.503 176.300 0.000 0.000 1.082 234 M CA 1.070 56.371 55.300 0.003 0.000 1.141 234 M CB 0.039 32.641 32.600 0.003 0.000 1.380 234 M HN 0.073 nan 8.290 nan 0.000 0.440 235 K N 0.236 120.634 120.400 -0.004 0.000 2.155 235 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 235 K C 1.948 178.547 176.600 -0.001 0.000 1.052 235 K CA 1.135 57.419 56.287 -0.005 0.000 0.948 235 K CB 0.114 32.609 32.500 -0.009 0.000 0.728 235 K HN 0.233 nan 8.250 nan 0.000 0.448 236 Q N -0.536 119.262 119.800 -0.003 0.000 2.187 236 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 236 Q C 1.323 177.328 176.000 0.008 0.000 0.957 236 Q CA 1.666 57.467 55.803 -0.004 0.000 0.857 236 Q CB 0.203 28.926 28.738 -0.025 0.000 0.929 236 Q HN 0.256 nan 8.270 nan 0.000 0.453 237 T N 0.606 115.164 114.554 0.007 0.000 2.777 237 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 237 T C 1.441 176.173 174.700 0.053 0.000 1.040 237 T CA 1.376 63.493 62.100 0.028 0.000 1.141 237 T CB -0.199 68.680 68.868 0.018 0.000 0.868 237 T HN 0.432 nan 8.240 nan 0.000 0.444 238 E N 0.771 120.989 120.200 0.030 0.000 2.038 238 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 238 E C 2.443 179.060 176.600 0.029 0.000 1.000 238 E CA 1.299 57.712 56.400 0.022 0.000 0.803 238 E CB -0.216 29.486 29.700 0.002 0.000 0.750 238 E HN 0.317 nan 8.360 nan 0.000 0.448 239 S N -0.921 114.800 115.700 0.034 0.000 2.383 239 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 239 S C 1.801 176.446 174.600 0.075 0.000 1.030 239 S CA 1.610 59.833 58.200 0.039 0.000 1.002 239 S CB -0.356 62.867 63.200 0.038 0.000 0.829 239 S HN 0.410 nan 8.310 nan 0.000 0.467 240 H N 0.775 119.836 119.070 -0.015 0.000 2.307 240 H HA 0.243 4.799 4.556 -0.000 0.000 0.303 240 H C 2.184 177.504 175.328 -0.014 0.000 1.073 240 H CA 1.561 57.600 56.048 -0.014 0.000 1.338 240 H CB -0.652 29.105 29.762 -0.010 0.000 1.389 240 H HN 0.367 nan 8.280 nan 0.000 0.503 241 A N -0.158 122.703 122.820 0.069 0.000 1.940 241 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 241 A C 2.627 180.194 177.584 -0.028 0.000 1.176 241 A CA 1.710 53.751 52.037 0.007 0.000 0.631 241 A CB -0.894 18.124 19.000 0.030 0.000 0.814 241 A HN 0.310 nan 8.150 nan 0.000 0.446 242 V N -0.331 119.570 119.914 -0.021 0.000 2.358 242 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 242 V C 2.496 178.559 176.094 -0.053 0.000 1.047 242 V CA 2.375 64.656 62.300 -0.033 0.000 1.035 242 V CB -0.594 31.211 31.823 -0.030 0.000 0.658 242 V HN 0.510 nan 8.190 nan 0.000 0.452 243 K N -0.062 120.295 120.400 -0.071 0.000 2.103 243 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 243 K C 1.811 178.351 176.600 -0.101 0.000 1.048 243 K CA 1.595 57.828 56.287 -0.091 0.000 0.930 243 K CB -0.400 32.025 32.500 -0.126 0.000 0.716 243 K HN 0.424 nan 8.250 nan 0.000 0.444 244 I N -0.813 119.685 120.570 -0.120 0.000 2.202 244 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 244 I C 2.083 178.159 176.117 -0.068 0.000 1.091 244 I CA 0.758 61.995 61.300 -0.104 0.000 1.368 244 I CB -0.195 37.739 38.000 -0.111 0.000 1.058 244 I HN -0.037 nan 8.210 nan 0.000 0.410 245 V N 0.257 120.139 119.914 -0.052 0.000 2.490 245 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 245 V C 2.283 178.355 176.094 -0.036 0.000 1.061 245 V CA 1.588 63.866 62.300 -0.036 0.000 1.064 245 V CB 0.136 31.945 31.823 -0.023 0.000 0.670 245 V HN 0.229 nan 8.190 nan 0.000 0.461 246 V N -0.270 119.620 119.914 -0.041 0.000 2.488 246 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 246 V C 2.446 178.516 176.094 -0.039 0.000 1.046 246 V CA 1.926 64.203 62.300 -0.037 0.000 1.053 246 V CB -0.473 31.327 31.823 -0.038 0.000 0.679 246 V HN 0.615 nan 8.190 nan 0.000 0.458 247 E N 0.964 121.136 120.200 -0.047 0.000 2.152 247 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 247 E C 2.072 178.645 176.600 -0.045 0.000 0.983 247 E CA 1.458 57.830 56.400 -0.047 0.000 0.818 247 E CB -0.313 29.353 29.700 -0.057 0.000 0.758 247 E HN 0.506 nan 8.360 nan 0.000 0.467 248 A N 0.660 123.452 122.820 -0.047 0.000 1.897 248 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 248 A C 2.425 179.984 177.584 -0.041 0.000 1.181 248 A CA 1.513 53.522 52.037 -0.047 0.000 0.620 248 A CB -0.897 18.074 19.000 -0.048 0.000 0.821 248 A HN 0.348 nan 8.150 nan 0.000 0.443 249 A N -0.163 122.635 122.820 -0.037 0.000 1.986 249 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 249 A C 2.190 179.754 177.584 -0.033 0.000 1.171 249 A CA 1.968 53.984 52.037 -0.035 0.000 0.640 249 A CB -0.465 18.516 19.000 -0.032 0.000 0.811 249 A HN 0.514 nan 8.150 nan 0.000 0.451 250 R N -0.607 119.873 120.500 -0.032 0.000 2.081 250 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 250 R C 2.045 178.328 176.300 -0.028 0.000 1.131 250 R CA 1.668 57.751 56.100 -0.028 0.000 0.960 250 R CB -0.162 30.122 30.300 -0.028 0.000 0.856 250 R HN 0.518 nan 8.270 nan 0.000 0.436 251 R N -0.404 120.077 120.500 -0.032 0.000 2.313 251 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 251 R C 0.986 177.268 176.300 -0.030 0.000 0.958 251 R CA 0.458 56.540 56.100 -0.031 0.000 1.047 251 R CB 0.283 30.560 30.300 -0.038 0.000 0.955 251 R HN 0.217 nan 8.270 nan 0.000 0.481 252 L N 0.157 121.361 121.223 -0.031 0.000 2.766 252 L HA 0.250 4.590 4.340 -0.000 0.000 0.242 252 L C 0.228 177.082 176.870 -0.028 0.000 1.136 252 L CA -0.245 54.578 54.840 -0.029 0.000 0.933 252 L CB 0.236 42.275 42.059 -0.034 0.000 1.241 252 L HN 0.059 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502