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 3gvd_1_I DATA FIRST_RESID -2 DATA SEQUENCE SNAMSSEELE QVWSNIKSEA RALAECEPML ASFFHATLLK HENLGSALSY DATA SEQUENCE ILANKLANPI MPAIAIREVV EEAYRSDAHM IVSAARDILA VRLRDPAVDK DATA SEQUENCE YSTPLLYLKG FHALQAYRIG HWLWAQDRKA LAIYLQNQVS VAFGVDIHPA DATA SEQUENCE ATIGCGIMLD HATGIVIGET AVVENDVSIL QSVTLGGTGK TSGDRHPKIR DATA SEQUENCE EGVMIGAGAK ILGNIEVGRG AKIGAGSVVL QSVPAHTTAA GVPARIVGKP DATA SEQUENCE ESDKPSLDMD QHFNGSIQGF EY 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.625 174.600 0.042 0.000 1.055 -2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 -2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 -1 N N 0.870 119.605 118.700 0.058 0.000 2.588 -1 N HA 0.456 5.196 4.740 -0.000 0.000 0.298 -1 N C -0.068 175.488 175.510 0.077 0.000 1.718 -1 N CA -0.496 52.589 53.050 0.057 0.000 0.888 -1 N CB 1.140 39.658 38.487 0.052 0.000 1.389 -1 N HN 0.644 nan 8.380 nan 0.000 0.491 0 A N 1.332 124.198 122.820 0.077 0.000 2.555 0 A HA 0.214 4.534 4.320 -0.000 0.000 0.233 0 A C 0.080 177.698 177.584 0.056 0.000 1.060 0 A CA 0.280 52.367 52.037 0.084 0.000 0.759 0 A CB 0.331 19.362 19.000 0.052 0.000 0.995 0 A HN 0.657 nan 8.150 nan 0.000 0.506 1 M N 2.807 122.440 119.600 0.055 0.000 2.327 1 M HA 0.417 4.897 4.480 -0.000 0.000 0.298 1 M C 0.213 176.525 176.300 0.020 0.000 1.065 1 M CA -0.374 54.941 55.300 0.026 0.000 0.916 1 M CB 1.819 34.424 32.600 0.009 0.000 1.630 1 M HN 0.949 nan 8.290 nan 0.000 0.442 2 S N 2.708 118.414 115.700 0.010 0.000 2.593 2 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 2 S C 0.842 175.442 174.600 -0.001 0.000 1.334 2 S CA -0.217 57.987 58.200 0.006 0.000 1.015 2 S CB 1.402 64.604 63.200 0.004 0.000 0.912 2 S HN 0.822 nan 8.310 nan 0.000 0.541 3 S N 1.070 116.768 115.700 -0.003 0.000 2.392 3 S HA -0.178 4.291 4.470 -0.000 0.000 0.232 3 S C 1.774 176.368 174.600 -0.010 0.000 1.041 3 S CA 1.926 60.120 58.200 -0.010 0.000 1.026 3 S CB -0.626 62.569 63.200 -0.009 0.000 0.845 3 S HN 0.839 nan 8.310 nan 0.000 0.465 4 E N 0.352 120.549 120.200 -0.005 0.000 2.152 4 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 4 E C 2.064 178.660 176.600 -0.008 0.000 0.983 4 E CA 0.921 57.319 56.400 -0.004 0.000 0.818 4 E CB -0.109 29.589 29.700 -0.003 0.000 0.758 4 E HN 0.647 nan 8.360 nan 0.000 0.467 5 E N 0.870 121.063 120.200 -0.011 0.000 2.107 5 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 5 E C 2.129 178.713 176.600 -0.027 0.000 0.982 5 E CA 0.481 56.869 56.400 -0.021 0.000 0.809 5 E CB -0.072 29.618 29.700 -0.017 0.000 0.756 5 E HN 0.080 nan 8.360 nan 0.000 0.459 6 L N 1.906 123.116 121.223 -0.021 0.000 2.017 6 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 6 L C 1.954 178.829 176.870 0.009 0.000 1.073 6 L CA 1.858 56.683 54.840 -0.024 0.000 0.745 6 L CB -0.210 41.824 42.059 -0.042 0.000 0.894 6 L HN 0.018 nan 8.230 nan 0.000 0.432 7 E N -1.220 118.990 120.200 0.018 0.000 2.153 7 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 7 E C 2.098 178.744 176.600 0.076 0.000 0.988 7 E CA 1.160 57.602 56.400 0.070 0.000 0.811 7 E CB -0.073 29.654 29.700 0.045 0.000 0.746 7 E HN 0.499 nan 8.360 nan 0.000 0.466 8 Q N 0.644 120.449 119.800 0.008 0.000 2.049 8 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 8 Q C 2.120 178.064 176.000 -0.093 0.000 0.971 8 Q CA 1.074 56.855 55.803 -0.037 0.000 0.833 8 Q CB -0.229 28.478 28.738 -0.052 0.000 0.896 8 Q HN 0.095 nan 8.270 nan 0.000 0.434 9 V N 0.386 120.234 119.914 -0.110 0.000 2.278 9 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 9 V C 1.961 177.989 176.094 -0.110 0.000 1.062 9 V CA 2.236 64.411 62.300 -0.209 0.000 1.038 9 V CB -0.857 30.884 31.823 -0.137 0.000 0.646 9 V HN 0.650 nan 8.190 nan 0.000 0.447 10 W N 0.628 121.833 121.300 -0.159 0.000 2.381 10 W HA -0.192 4.468 4.660 -0.000 0.000 0.301 10 W C 2.546 179.008 176.519 -0.095 0.000 1.205 10 W CA 1.724 59.000 57.345 -0.116 0.000 1.285 10 W CB -0.173 29.234 29.460 -0.088 0.000 1.133 10 W HN 0.389 nan 8.180 nan 0.000 0.521 11 S N 1.414 117.006 115.700 -0.181 0.000 2.356 11 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 11 S C 1.413 175.840 174.600 -0.289 0.000 1.032 11 S CA 1.624 59.667 58.200 -0.262 0.000 1.005 11 S CB -0.833 62.305 63.200 -0.103 0.000 0.867 11 S HN 0.288 nan 8.310 nan 0.000 0.449 12 N N 1.779 120.351 118.700 -0.214 0.000 2.094 12 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 12 N C 1.663 177.071 175.510 -0.170 0.000 1.023 12 N CA 1.155 54.114 53.050 -0.150 0.000 0.857 12 N CB -0.555 37.841 38.487 -0.152 0.000 1.013 12 N HN 0.407 nan 8.380 nan 0.000 0.426 13 I N 1.355 121.752 120.570 -0.289 0.000 2.142 13 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 13 I C 2.111 177.943 176.117 -0.474 0.000 1.078 13 I CA 1.205 62.301 61.300 -0.340 0.000 1.343 13 I CB -0.156 37.607 38.000 -0.395 0.000 1.046 13 I HN 0.092 nan 8.210 nan 0.000 0.405 14 K N -0.067 119.905 120.400 -0.714 0.000 2.209 14 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 14 K C 2.313 178.716 176.600 -0.328 0.000 1.048 14 K CA 1.329 57.266 56.287 -0.584 0.000 0.940 14 K CB -0.157 31.947 32.500 -0.659 0.000 0.729 14 K HN 0.177 nan 8.250 nan 0.000 0.451 15 S N 0.906 116.446 115.700 -0.266 0.000 2.377 15 S HA -0.102 4.367 4.470 -0.000 0.000 0.223 15 S C 1.641 176.143 174.600 -0.163 0.000 1.030 15 S CA 0.983 59.080 58.200 -0.172 0.000 0.970 15 S CB 0.067 63.192 63.200 -0.125 0.000 0.830 15 S HN 0.257 nan 8.310 nan 0.000 0.473 16 E N 0.955 121.049 120.200 -0.176 0.000 2.051 16 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 16 E C 2.372 178.817 176.600 -0.259 0.000 0.991 16 E CA 1.041 57.332 56.400 -0.182 0.000 0.799 16 E CB -0.324 29.281 29.700 -0.159 0.000 0.748 16 E HN 0.571 nan 8.360 nan 0.000 0.449 17 A N 1.386 124.026 122.820 -0.299 0.000 1.927 17 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 17 A C 2.076 179.489 177.584 -0.284 0.000 1.185 17 A CA 1.762 53.584 52.037 -0.359 0.000 0.639 17 A CB -0.497 18.336 19.000 -0.278 0.000 0.820 17 A HN 0.092 nan 8.150 nan 0.000 0.451 18 R N -0.969 119.420 120.500 -0.184 0.000 2.115 18 R HA 0.013 4.353 4.340 -0.000 0.000 0.230 18 R C 2.429 178.671 176.300 -0.097 0.000 1.111 18 R CA 1.065 57.102 56.100 -0.104 0.000 0.976 18 R CB -0.336 29.916 30.300 -0.081 0.000 0.870 18 R HN 0.539 nan 8.270 nan 0.000 0.445 19 A N 0.861 123.604 122.820 -0.129 0.000 1.897 19 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 19 A C 2.070 179.584 177.584 -0.117 0.000 1.181 19 A CA 0.824 52.801 52.037 -0.100 0.000 0.620 19 A CB -0.415 18.527 19.000 -0.097 0.000 0.821 19 A HN 0.153 nan 8.150 nan 0.000 0.443 20 L N -0.563 120.507 121.223 -0.255 0.000 1.990 20 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 20 L C 3.073 179.903 176.870 -0.067 0.000 1.072 20 L CA 1.489 56.103 54.840 -0.377 0.000 0.755 20 L CB -0.636 40.700 42.059 -1.206 0.000 0.889 20 L HN 0.441 nan 8.230 nan 0.000 0.432 21 A N -0.500 122.326 122.820 0.010 0.000 2.015 21 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 21 A C 2.071 179.763 177.584 0.180 0.000 1.163 21 A CA 1.444 53.689 52.037 0.347 0.000 0.646 21 A CB -0.367 18.825 19.000 0.320 0.000 0.806 21 A HN 0.479 nan 8.150 nan 0.000 0.448 22 E N -1.002 119.247 120.200 0.082 0.000 2.371 22 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 22 E C 1.815 178.451 176.600 0.060 0.000 1.012 22 E CA 0.955 57.388 56.400 0.056 0.000 0.860 22 E CB -0.150 29.563 29.700 0.021 0.000 0.811 22 E HN 0.886 nan 8.360 nan 0.000 0.502 23 C N -0.374 118.970 119.300 0.074 0.000 2.865 23 C HA 0.235 4.695 4.460 -0.000 0.000 0.280 23 C C 0.858 175.911 174.990 0.106 0.000 1.255 23 C CA -0.515 58.545 59.018 0.070 0.000 1.705 23 C CB 0.025 27.793 27.740 0.048 0.000 2.080 23 C HN 0.000 nan 8.230 nan 0.000 0.591 24 E N 1.366 121.669 120.200 0.171 0.000 2.873 24 E HA 0.416 4.766 4.350 -0.000 0.000 0.232 24 E C -2.032 174.667 176.600 0.165 0.000 1.123 24 E CA -2.000 54.510 56.400 0.184 0.000 0.809 24 E CB 0.964 30.824 29.700 0.268 0.000 1.366 24 E HN 0.167 nan 8.360 nan 0.000 0.400 25 P HA -0.158 nan 4.420 nan 0.000 0.219 25 P C 1.265 178.600 177.300 0.059 0.000 1.146 25 P CA 1.073 64.221 63.100 0.078 0.000 0.808 25 P CB 0.132 31.862 31.700 0.050 0.000 0.779 26 M N -1.850 117.778 119.600 0.047 0.000 2.374 26 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 26 M C 1.648 177.941 176.300 -0.012 0.000 1.067 26 M CA 1.326 56.635 55.300 0.016 0.000 1.103 26 M CB -0.700 31.903 32.600 0.006 0.000 1.402 26 M HN 0.068 nan 8.290 nan 0.000 0.444 27 L N -1.452 119.759 121.223 -0.020 0.000 2.766 27 L HA 0.189 4.529 4.340 -0.000 0.000 0.242 27 L C 2.341 179.056 176.870 -0.258 0.000 1.136 27 L CA -0.192 54.535 54.840 -0.188 0.000 0.933 27 L CB -0.310 41.542 42.059 -0.345 0.000 1.241 27 L HN 0.123 nan 8.230 nan 0.000 0.522 28 A N 0.499 123.342 122.820 0.039 0.000 1.859 28 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 28 A C 2.419 180.085 177.584 0.137 0.000 1.209 28 A CA 2.510 54.658 52.037 0.186 0.000 0.639 28 A CB -0.804 18.285 19.000 0.148 0.000 0.835 28 A HN 0.350 nan 8.150 nan 0.000 0.450 29 S N -1.066 114.690 115.700 0.093 0.000 2.407 29 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 29 S C 1.604 176.294 174.600 0.150 0.000 1.036 29 S CA 1.731 60.002 58.200 0.118 0.000 1.013 29 S CB -0.591 62.663 63.200 0.090 0.000 0.820 29 S HN 0.661 nan 8.310 nan 0.000 0.476 30 F N 1.717 121.632 119.950 -0.059 0.000 2.146 30 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 30 F C 1.593 177.386 175.800 -0.012 0.000 1.096 30 F CA 1.119 59.074 58.000 -0.076 0.000 1.275 30 F CB -0.471 38.413 39.000 -0.193 0.000 1.008 30 F HN 0.102 nan 8.300 nan 0.000 0.480 31 F N 0.226 120.057 119.950 -0.199 0.000 2.134 31 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 31 F C 2.861 178.548 175.800 -0.188 0.000 1.097 31 F CA 1.691 59.517 58.000 -0.289 0.000 1.264 31 F CB -1.662 37.303 39.000 -0.058 0.000 1.001 31 F HN 0.219 nan 8.300 nan 0.000 0.479 32 H N -0.089 118.996 119.070 0.026 0.000 2.353 32 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 32 H C 2.136 177.371 175.328 -0.156 0.000 1.090 32 H CA 1.505 57.528 56.048 -0.042 0.000 1.327 32 H CB 0.101 29.856 29.762 -0.012 0.000 1.383 32 H HN 0.233 nan 8.280 nan 0.000 0.508 33 A N 0.049 122.763 122.820 -0.177 0.000 1.970 33 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 33 A C 2.564 179.734 177.584 -0.690 0.000 1.170 33 A CA 1.636 53.447 52.037 -0.377 0.000 0.645 33 A CB -0.680 18.265 19.000 -0.091 0.000 0.816 33 A HN 0.647 nan 8.150 nan 0.000 0.447 34 T N -3.075 111.219 114.554 -0.432 0.000 3.035 34 T HA 0.242 4.592 4.350 -0.000 0.000 0.259 34 T C 1.549 176.273 174.700 0.039 0.000 1.078 34 T CA 1.148 63.087 62.100 -0.269 0.000 1.132 34 T CB -0.115 68.637 68.868 -0.193 0.000 0.900 34 T HN 0.266 nan 8.240 nan 0.000 0.480 35 L N -0.809 120.381 121.223 -0.054 0.000 2.775 35 L HA 0.429 4.769 4.340 -0.000 0.000 0.175 35 L C 2.432 179.287 176.870 -0.025 0.000 1.110 35 L CA -0.124 54.761 54.840 0.075 0.000 0.862 35 L CB -0.340 41.668 42.059 -0.085 0.000 1.381 35 L HN 0.031 nan 8.230 nan 0.000 0.499 36 L N 1.111 122.237 121.223 -0.161 0.000 2.261 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 36 L C 2.369 179.081 176.870 -0.264 0.000 1.114 36 L CA 1.437 56.171 54.840 -0.178 0.000 0.777 36 L CB -0.326 41.684 42.059 -0.082 0.000 0.910 36 L HN 0.301 nan 8.230 nan 0.000 0.440 37 K N -1.288 118.836 120.400 -0.460 0.000 2.314 37 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 37 K C 0.742 177.116 176.600 -0.375 0.000 1.045 37 K CA 0.299 56.261 56.287 -0.541 0.000 0.988 37 K CB 0.240 32.266 32.500 -0.791 0.000 0.783 37 K HN 0.196 nan 8.250 nan 0.000 0.484 38 H N 0.448 119.525 119.070 0.013 0.000 2.482 38 H HA 0.147 4.703 4.556 -0.000 0.000 0.344 38 H C 0.280 175.732 175.328 0.207 0.000 1.151 38 H CA -0.268 55.818 56.048 0.063 0.000 1.300 38 H CB 1.841 31.608 29.762 0.009 0.000 1.494 38 H HN 0.090 nan 8.280 nan 0.000 0.542 39 E N 0.803 121.086 120.200 0.138 0.000 2.452 39 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 39 E C -0.253 176.193 176.600 -0.258 0.000 1.022 39 E CA 0.178 56.629 56.400 0.086 0.000 0.890 39 E CB 0.275 29.986 29.700 0.019 0.000 0.918 39 E HN 0.699 nan 8.360 nan 0.000 0.496 40 N N -1.718 116.497 118.700 -0.810 0.000 2.710 40 N HA 0.058 4.798 4.740 -0.000 0.000 0.257 40 N C 0.219 174.698 175.510 -1.719 0.000 1.327 40 N CA -0.594 51.623 53.050 -1.389 0.000 0.861 40 N CB 0.727 38.849 38.487 -0.609 0.000 1.532 40 N HN -0.187 nan 8.380 nan 0.000 0.499 41 L N 0.931 121.310 121.223 -1.407 0.000 1.997 41 L HA 0.029 4.368 4.340 -0.000 0.000 0.216 41 L C 2.094 178.648 176.870 -0.527 0.000 1.074 41 L CA 2.781 57.159 54.840 -0.770 0.000 0.763 41 L CB -1.094 40.824 42.059 -0.236 0.000 0.890 41 L HN 0.932 nan 8.230 nan 0.000 0.434 42 G N -2.048 106.467 108.800 -0.476 0.000 2.469 42 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 42 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 42 G C 1.654 176.425 174.900 -0.215 0.000 1.136 42 G CA 1.046 45.915 45.100 -0.384 0.000 0.759 42 G HN 0.490 nan 8.290 nan 0.000 0.562 43 S N 0.488 115.972 115.700 -0.360 0.000 2.371 43 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 43 S C 2.811 177.015 174.600 -0.659 0.000 1.029 43 S CA 1.008 58.971 58.200 -0.395 0.000 0.978 43 S CB -0.291 62.708 63.200 -0.335 0.000 0.833 43 S HN 0.581 nan 8.310 nan 0.000 0.466 44 A N 1.341 123.804 122.820 -0.596 0.000 1.883 44 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 44 A C 2.079 179.637 177.584 -0.042 0.000 1.186 44 A CA 1.384 53.251 52.037 -0.284 0.000 0.624 44 A CB -0.776 18.288 19.000 0.107 0.000 0.822 44 A HN 0.427 nan 8.150 nan 0.000 0.444 45 L N 0.163 121.386 121.223 0.001 0.000 2.083 45 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 45 L C 2.567 179.536 176.870 0.165 0.000 1.083 45 L CA 2.368 57.300 54.840 0.154 0.000 0.752 45 L CB -0.781 41.381 42.059 0.171 0.000 0.899 45 L HN 0.346 nan 8.230 nan 0.000 0.433 46 S N -1.287 114.489 115.700 0.127 0.000 2.354 46 S HA -0.275 4.195 4.470 -0.000 0.000 0.219 46 S C 1.805 176.439 174.600 0.055 0.000 1.035 46 S CA 1.628 59.860 58.200 0.053 0.000 1.037 46 S CB -0.853 62.350 63.200 0.006 0.000 0.956 46 S HN 0.530 nan 8.310 nan 0.000 0.428 47 Y N 1.880 122.139 120.300 -0.069 0.000 1.997 47 Y HA -0.296 4.254 4.550 -0.000 0.000 0.265 47 Y C 2.157 178.085 175.900 0.046 0.000 1.193 47 Y CA 1.789 59.892 58.100 0.006 0.000 1.106 47 Y CB -0.604 37.882 38.460 0.042 0.000 0.940 47 Y HN 0.181 nan 8.280 nan 0.000 0.494 48 I N -0.655 120.062 120.570 0.246 0.000 2.179 48 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 48 I C 2.368 178.509 176.117 0.039 0.000 1.088 48 I CA 1.409 62.813 61.300 0.174 0.000 1.357 48 I CB -0.448 37.678 38.000 0.210 0.000 1.051 48 I HN 0.256 nan 8.210 nan 0.000 0.409 49 L N 0.182 121.434 121.223 0.049 0.000 2.141 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 49 L C 2.789 179.666 176.870 0.011 0.000 1.094 49 L CA 1.072 55.926 54.840 0.024 0.000 0.763 49 L CB -0.619 41.468 42.059 0.047 0.000 0.908 49 L HN 0.256 nan 8.230 nan 0.000 0.437 50 A N 0.330 123.137 122.820 -0.022 0.000 1.877 50 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 50 A C 2.038 179.591 177.584 -0.051 0.000 1.186 50 A CA 1.883 53.889 52.037 -0.051 0.000 0.620 50 A CB -0.515 18.424 19.000 -0.102 0.000 0.822 50 A HN 0.412 nan 8.150 nan 0.000 0.443 51 N N 0.167 118.822 118.700 -0.074 0.000 2.084 51 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 51 N C 1.571 177.093 175.510 0.020 0.000 1.030 51 N CA 1.332 54.357 53.050 -0.041 0.000 0.849 51 N CB -0.297 38.177 38.487 -0.022 0.000 1.012 51 N HN 0.337 nan 8.380 nan 0.000 0.423 52 K N 0.936 121.366 120.400 0.049 0.000 2.103 52 K HA -0.007 4.312 4.320 -0.000 0.000 0.207 52 K C 1.815 178.480 176.600 0.108 0.000 1.048 52 K CA 0.693 57.062 56.287 0.136 0.000 0.930 52 K CB -0.413 32.205 32.500 0.197 0.000 0.716 52 K HN 0.298 nan 8.250 nan 0.000 0.444 53 L N 0.763 122.035 121.223 0.082 0.000 2.592 53 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 53 L C 0.878 177.761 176.870 0.022 0.000 1.127 53 L CA -0.470 54.400 54.840 0.050 0.000 0.884 53 L CB -0.167 41.943 42.059 0.085 0.000 1.065 53 L HN -0.071 nan 8.230 nan 0.000 0.457 54 A N 1.073 123.899 122.820 0.011 0.000 2.536 54 A HA 0.208 4.528 4.320 -0.000 0.000 0.234 54 A C 0.027 177.618 177.584 0.012 0.000 1.076 54 A CA 0.526 52.569 52.037 0.010 0.000 0.769 54 A CB 0.065 19.061 19.000 -0.007 0.000 1.020 54 A HN 0.481 nan 8.150 nan 0.000 0.508 55 N N 0.080 118.798 118.700 0.029 0.000 3.997 55 N HA 0.286 5.026 4.740 -0.000 0.000 0.209 55 N C -2.615 172.919 175.510 0.041 0.000 1.108 55 N CA -0.759 52.314 53.050 0.038 0.000 1.020 55 N CB 1.191 39.723 38.487 0.075 0.000 1.628 55 N HN 0.116 nan 8.380 nan 0.000 0.588 56 P HA -0.218 nan 4.420 nan 0.000 0.221 56 P C 1.143 178.455 177.300 0.020 0.000 1.160 56 P CA 1.738 64.850 63.100 0.019 0.000 0.933 56 P CB 0.073 31.784 31.700 0.018 0.000 0.793 57 I N -2.827 117.767 120.570 0.041 0.000 2.423 57 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 57 I C 1.581 177.672 176.117 -0.043 0.000 1.151 57 I CA 1.210 62.514 61.300 0.006 0.000 1.421 57 I CB -0.237 37.788 38.000 0.043 0.000 1.079 57 I HN 0.057 nan 8.210 nan 0.000 0.431 58 M N 1.050 120.650 119.600 0.001 0.000 2.331 58 M HA 0.324 4.803 4.480 -0.000 0.000 0.228 58 M C -2.857 173.451 176.300 0.013 0.000 0.986 58 M CA -1.570 53.719 55.300 -0.019 0.000 0.972 58 M CB 1.846 34.414 32.600 -0.053 0.000 2.359 58 M HN -0.322 nan 8.290 nan 0.000 0.459 59 P HA 0.269 nan 4.420 nan 0.000 0.275 59 P C 0.106 177.399 177.300 -0.012 0.000 1.266 59 P CA -0.010 63.088 63.100 -0.004 0.000 0.793 59 P CB 0.606 32.300 31.700 -0.010 0.000 1.074 60 A N 1.107 123.912 122.820 -0.025 0.000 1.908 60 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 60 A C 2.145 179.693 177.584 -0.060 0.000 1.181 60 A CA 1.356 53.363 52.037 -0.049 0.000 0.627 60 A CB -1.520 17.431 19.000 -0.081 0.000 0.818 60 A HN 0.579 nan 8.150 nan 0.000 0.445 61 I N -0.454 120.085 120.570 -0.051 0.000 2.423 61 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 61 I C 2.370 178.468 176.117 -0.032 0.000 1.151 61 I CA 1.676 62.952 61.300 -0.041 0.000 1.421 61 I CB -0.615 37.371 38.000 -0.023 0.000 1.079 61 I HN 0.366 nan 8.210 nan 0.000 0.431 62 A N 0.038 122.841 122.820 -0.028 0.000 1.997 62 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 62 A C 2.180 179.748 177.584 -0.027 0.000 1.178 62 A CA 0.172 52.194 52.037 -0.026 0.000 0.698 62 A CB -0.281 18.704 19.000 -0.025 0.000 0.842 62 A HN 0.363 nan 8.150 nan 0.000 0.458 63 I N -0.724 119.832 120.570 -0.023 0.000 2.394 63 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 63 I C 2.641 178.727 176.117 -0.051 0.000 1.136 63 I CA 1.128 62.416 61.300 -0.018 0.000 1.425 63 I CB -0.303 37.699 38.000 0.004 0.000 1.079 63 I HN 0.363 nan 8.210 nan 0.000 0.425 64 R N 1.274 121.738 120.500 -0.060 0.000 2.083 64 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 64 R C 2.129 178.376 176.300 -0.089 0.000 1.137 64 R CA 1.704 57.758 56.100 -0.076 0.000 0.951 64 R CB -0.093 30.172 30.300 -0.059 0.000 0.851 64 R HN 0.384 nan 8.270 nan 0.000 0.434 65 E N -0.382 119.781 120.200 -0.062 0.000 2.070 65 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 65 E C 1.980 178.529 176.600 -0.085 0.000 1.004 65 E CA 1.821 58.185 56.400 -0.060 0.000 0.805 65 E CB -0.067 29.613 29.700 -0.033 0.000 0.744 65 E HN 0.178 nan 8.360 nan 0.000 0.451 66 V N 0.924 120.796 119.914 -0.071 0.000 2.332 66 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 66 V C 2.355 178.332 176.094 -0.194 0.000 1.055 66 V CA 1.316 63.576 62.300 -0.066 0.000 1.038 66 V CB -0.339 31.479 31.823 -0.007 0.000 0.651 66 V HN 0.136 nan 8.190 nan 0.000 0.450 67 V N -0.435 119.330 119.914 -0.248 0.000 2.407 67 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 67 V C 2.540 178.233 176.094 -0.668 0.000 1.055 67 V CA 1.764 63.775 62.300 -0.481 0.000 1.049 67 V CB -0.526 31.057 31.823 -0.401 0.000 0.662 67 V HN 0.559 nan 8.190 nan 0.000 0.455 68 E N -0.289 119.687 120.200 -0.374 0.000 2.152 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 68 E C 2.192 178.648 176.600 -0.239 0.000 0.983 68 E CA 0.955 57.203 56.400 -0.254 0.000 0.818 68 E CB 0.027 29.659 29.700 -0.114 0.000 0.758 68 E HN 0.763 nan 8.360 nan 0.000 0.467 69 E N 0.896 120.936 120.200 -0.266 0.000 2.046 69 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 69 E C 2.056 178.339 176.600 -0.528 0.000 0.982 69 E CA 0.895 57.151 56.400 -0.240 0.000 0.800 69 E CB -0.010 29.626 29.700 -0.106 0.000 0.756 69 E HN 0.111 nan 8.360 nan 0.000 0.449 70 A N 0.589 122.837 122.820 -0.952 0.000 1.917 70 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 70 A C 1.960 179.055 177.584 -0.815 0.000 1.182 70 A CA 1.597 52.633 52.037 -1.669 0.000 0.633 70 A CB -0.959 17.241 19.000 -1.334 0.000 0.819 70 A HN 0.441 nan 8.150 nan 0.000 0.448 71 Y N -0.714 119.291 120.300 -0.492 0.000 2.352 71 Y HA -0.042 4.507 4.550 -0.000 0.000 0.292 71 Y C 2.445 178.210 175.900 -0.225 0.000 1.136 71 Y CA 0.964 58.882 58.100 -0.303 0.000 1.227 71 Y CB -0.720 37.609 38.460 -0.219 0.000 0.991 71 Y HN 0.350 nan 8.280 nan 0.000 0.545 72 R N -0.422 120.036 120.500 -0.070 0.000 2.092 72 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 72 R C 2.616 178.905 176.300 -0.018 0.000 1.119 72 R CA 1.346 57.422 56.100 -0.040 0.000 0.970 72 R CB -0.218 30.056 30.300 -0.043 0.000 0.864 72 R HN 0.188 nan 8.270 nan 0.000 0.440 73 S N -0.715 114.950 115.700 -0.057 0.000 2.425 73 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 73 S C 0.058 174.733 174.600 0.125 0.000 1.024 73 S CA 0.898 59.163 58.200 0.108 0.000 0.951 73 S CB 0.258 63.705 63.200 0.411 0.000 0.796 73 S HN 0.312 nan 8.310 nan 0.000 0.498 74 D N 0.062 120.474 120.400 0.020 0.000 2.381 74 D HA 0.529 5.169 4.640 -0.000 0.000 0.245 74 D C 0.330 176.657 176.300 0.046 0.000 1.297 74 D CA 0.071 54.121 54.000 0.084 0.000 0.931 74 D CB 0.893 41.795 40.800 0.169 0.000 1.334 74 D HN 0.136 nan 8.370 nan 0.000 0.535 75 A N 2.446 125.286 122.820 0.034 0.000 2.172 75 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 75 A C 1.777 179.345 177.584 -0.026 0.000 1.154 75 A CA 0.831 52.852 52.037 -0.026 0.000 0.701 75 A CB -0.713 18.273 19.000 -0.024 0.000 0.789 75 A HN 0.747 nan 8.150 nan 0.000 0.465 76 H N -0.685 118.364 119.070 -0.034 0.000 2.545 76 H HA 0.076 4.632 4.556 -0.000 0.000 0.282 76 H C 1.586 176.892 175.328 -0.037 0.000 1.020 76 H CA 1.095 57.128 56.048 -0.025 0.000 1.243 76 H CB -0.038 29.732 29.762 0.013 0.000 1.377 76 H HN 0.499 nan 8.280 nan 0.000 0.581 77 M N -0.181 119.343 119.600 -0.127 0.000 2.319 77 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 77 M C 2.094 178.209 176.300 -0.308 0.000 1.068 77 M CA 1.001 56.204 55.300 -0.163 0.000 1.118 77 M CB 0.132 32.736 32.600 0.007 0.000 1.395 77 M HN 0.236 nan 8.290 nan 0.000 0.435 78 I N -0.998 119.336 120.570 -0.393 0.000 2.500 78 I HA -0.178 3.992 4.170 -0.000 0.000 0.252 78 I C 2.150 178.113 176.117 -0.256 0.000 1.142 78 I CA 0.533 61.593 61.300 -0.401 0.000 1.451 78 I CB -0.183 37.551 38.000 -0.443 0.000 1.093 78 I HN 0.018 nan 8.210 nan 0.000 0.430 79 V N 0.365 120.116 119.914 -0.271 0.000 2.295 79 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 79 V C 2.687 178.638 176.094 -0.237 0.000 1.049 79 V CA 2.294 64.455 62.300 -0.232 0.000 1.024 79 V CB -0.804 30.879 31.823 -0.233 0.000 0.648 79 V HN 0.572 nan 8.190 nan 0.000 0.447 80 S N 0.799 116.275 115.700 -0.373 0.000 2.370 80 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 80 S C 2.084 176.639 174.600 -0.075 0.000 1.033 80 S CA 1.897 59.965 58.200 -0.220 0.000 1.011 80 S CB -0.444 62.620 63.200 -0.228 0.000 0.852 80 S HN 0.603 nan 8.310 nan 0.000 0.457 81 A N 1.379 124.159 122.820 -0.066 0.000 1.969 81 A HA 0.322 4.642 4.320 -0.000 0.000 0.218 81 A C 2.519 180.213 177.584 0.183 0.000 1.169 81 A CA 1.725 53.814 52.037 0.087 0.000 0.635 81 A CB -1.384 17.661 19.000 0.075 0.000 0.810 81 A HN 0.912 nan 8.150 nan 0.000 0.445 82 A N -0.394 122.451 122.820 0.041 0.000 1.898 82 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 82 A C 2.195 179.801 177.584 0.036 0.000 1.181 82 A CA 1.399 53.451 52.037 0.024 0.000 0.620 82 A CB -0.412 18.570 19.000 -0.031 0.000 0.819 82 A HN 0.348 nan 8.150 nan 0.000 0.442 83 R N 0.326 120.840 120.500 0.022 0.000 2.096 83 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 83 R C 1.464 177.808 176.300 0.073 0.000 1.127 83 R CA 1.465 57.585 56.100 0.034 0.000 0.968 83 R CB -0.894 29.417 30.300 0.018 0.000 0.861 83 R HN 0.554 nan 8.270 nan 0.000 0.440 84 D N 0.582 121.055 120.400 0.122 0.000 2.097 84 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 84 D C 2.069 178.494 176.300 0.208 0.000 0.989 84 D CA 0.901 55.021 54.000 0.200 0.000 0.827 84 D CB -0.234 40.733 40.800 0.279 0.000 0.966 84 D HN 0.187 nan 8.370 nan 0.000 0.456 85 I N 0.764 121.436 120.570 0.169 0.000 2.127 85 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 85 I C 2.504 178.665 176.117 0.074 0.000 1.075 85 I CA 0.851 62.143 61.300 -0.013 0.000 1.334 85 I CB -0.364 37.590 38.000 -0.077 0.000 1.040 85 I HN -0.002 nan 8.210 nan 0.000 0.405 86 L N 0.682 121.961 121.223 0.094 0.000 2.013 86 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 86 L C 2.937 179.863 176.870 0.092 0.000 1.073 86 L CA 1.563 56.478 54.840 0.125 0.000 0.753 86 L CB -0.948 41.154 42.059 0.071 0.000 0.890 86 L HN 0.296 nan 8.230 nan 0.000 0.432 87 A N -0.033 122.827 122.820 0.068 0.000 1.859 87 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 87 A C 2.342 179.944 177.584 0.031 0.000 1.198 87 A CA 2.239 54.305 52.037 0.048 0.000 0.629 87 A CB -1.031 17.998 19.000 0.048 0.000 0.830 87 A HN 0.196 nan 8.150 nan 0.000 0.446 88 V N 0.179 120.110 119.914 0.027 0.000 2.332 88 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 88 V C 2.693 178.771 176.094 -0.027 0.000 1.055 88 V CA 2.482 64.778 62.300 -0.007 0.000 1.038 88 V CB -0.894 30.915 31.823 -0.024 0.000 0.651 88 V HN 0.684 nan 8.190 nan 0.000 0.450 89 R N 0.178 120.665 120.500 -0.021 0.000 2.127 89 R HA -0.107 4.232 4.340 -0.000 0.000 0.238 89 R C 1.930 178.196 176.300 -0.056 0.000 1.134 89 R CA 1.795 57.849 56.100 -0.076 0.000 0.975 89 R CB -0.535 29.691 30.300 -0.124 0.000 0.865 89 R HN 0.517 nan 8.270 nan 0.000 0.447 90 L N -1.024 120.194 121.223 -0.010 0.000 2.202 90 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 90 L C 2.346 179.213 176.870 -0.005 0.000 1.083 90 L CA 0.849 55.687 54.840 -0.003 0.000 0.790 90 L CB -0.144 41.928 42.059 0.022 0.000 0.942 90 L HN 0.108 nan 8.230 nan 0.000 0.452 91 R N -0.718 119.779 120.500 -0.004 0.000 2.100 91 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 91 R C 0.318 176.610 176.300 -0.014 0.000 1.091 91 R CA 0.347 56.444 56.100 -0.004 0.000 0.986 91 R CB -0.055 30.244 30.300 -0.001 0.000 0.888 91 R HN 0.058 nan 8.270 nan 0.000 0.444 92 D N 1.020 121.404 120.400 -0.028 0.000 2.339 92 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 92 D C -1.817 174.465 176.300 -0.030 0.000 1.183 92 D CA -2.480 51.499 54.000 -0.036 0.000 0.859 92 D CB 1.559 42.325 40.800 -0.057 0.000 1.067 92 D HN -0.137 nan 8.370 nan 0.000 0.484 93 P HA -0.060 nan 4.420 nan 0.000 0.222 93 P C 0.763 178.055 177.300 -0.013 0.000 1.147 93 P CA 0.745 63.837 63.100 -0.013 0.000 0.790 93 P CB 0.309 32.009 31.700 0.000 0.000 0.780 94 A N -0.928 121.888 122.820 -0.006 0.000 2.016 94 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 94 A C 1.063 178.641 177.584 -0.010 0.000 1.162 94 A CA 0.599 52.638 52.037 0.003 0.000 0.662 94 A CB -0.719 18.298 19.000 0.029 0.000 0.812 94 A HN 0.045 nan 8.150 nan 0.000 0.450 95 V N 2.001 121.897 119.914 -0.030 0.000 2.461 95 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 95 V C 0.033 176.078 176.094 -0.083 0.000 1.047 95 V CA 0.320 62.592 62.300 -0.046 0.000 0.955 95 V CB 1.253 33.041 31.823 -0.058 0.000 0.988 95 V HN 0.688 nan 8.190 nan 0.000 0.471 96 D N 2.095 122.438 120.400 -0.094 0.000 2.538 96 D HA 0.194 4.833 4.640 -0.000 0.000 0.241 96 D C 0.011 176.195 176.300 -0.193 0.000 1.297 96 D CA -0.270 53.650 54.000 -0.133 0.000 0.804 96 D CB 0.388 41.137 40.800 -0.085 0.000 1.122 96 D HN 0.454 nan 8.370 nan 0.000 0.519 97 K N -0.287 119.994 120.400 -0.197 0.000 2.464 97 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 97 K C -0.436 176.016 176.600 -0.246 0.000 0.933 97 K CA -0.818 55.327 56.287 -0.236 0.000 0.801 97 K CB 1.896 34.324 32.500 -0.120 0.000 1.271 97 K HN -0.291 nan 8.250 nan 0.000 0.430 98 Y N 0.314 120.551 120.300 -0.106 0.000 2.274 98 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 98 Y C 2.395 178.192 175.900 -0.170 0.000 1.145 98 Y CA 1.640 59.662 58.100 -0.129 0.000 1.203 98 Y CB -0.265 38.125 38.460 -0.116 0.000 0.984 98 Y HN 0.629 nan 8.280 nan 0.000 0.533 99 S N -1.852 113.830 115.700 -0.031 0.000 2.447 99 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 99 S C 1.870 176.370 174.600 -0.167 0.000 1.006 99 S CA 1.323 59.455 58.200 -0.114 0.000 0.957 99 S CB -0.883 62.227 63.200 -0.151 0.000 0.773 99 S HN 0.400 nan 8.310 nan 0.000 0.507 100 T N 3.540 118.025 114.554 -0.115 0.000 2.708 100 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 100 T C -0.665 173.972 174.700 -0.104 0.000 1.037 100 T CA 1.410 63.484 62.100 -0.043 0.000 1.146 100 T CB -1.330 67.574 68.868 0.060 0.000 0.865 100 T HN 0.383 nan 8.240 nan 0.000 0.435 101 P HA -0.055 nan 4.420 nan 0.000 0.214 101 P C 1.691 178.619 177.300 -0.621 0.000 1.163 101 P CA 0.658 63.512 63.100 -0.409 0.000 0.883 101 P CB -0.203 31.155 31.700 -0.570 0.000 0.788 102 L N -1.176 119.668 121.223 -0.633 0.000 2.012 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 102 L C 2.255 179.196 176.870 0.118 0.000 1.073 102 L CA 1.861 56.498 54.840 -0.338 0.000 0.748 102 L CB -1.381 40.570 42.059 -0.180 0.000 0.891 102 L HN -0.126 nan 8.230 nan 0.000 0.431 103 L N -2.226 118.948 121.223 -0.082 0.000 2.007 103 L HA -0.181 4.158 4.340 -0.000 0.000 0.205 103 L C 2.077 179.068 176.870 0.202 0.000 1.073 103 L CA 1.275 56.055 54.840 -0.099 0.000 0.744 103 L CB -0.486 41.089 42.059 -0.807 0.000 0.898 103 L HN 0.261 nan 8.230 nan 0.000 0.435 104 Y N -1.504 118.965 120.300 0.282 0.000 2.581 104 Y HA 0.273 4.823 4.550 -0.000 0.000 0.271 104 Y C 0.814 176.792 175.900 0.130 0.000 1.100 104 Y CA -0.934 57.319 58.100 0.256 0.000 1.281 104 Y CB -0.115 38.447 38.460 0.171 0.000 1.237 104 Y HN -0.114 nan 8.280 nan 0.000 0.514 105 L N 3.518 124.769 121.223 0.046 0.000 2.433 105 L HA 0.131 4.471 4.340 -0.000 0.000 0.284 105 L C 1.525 178.296 176.870 -0.165 0.000 1.120 105 L CA -0.154 54.672 54.840 -0.024 0.000 0.879 105 L CB 0.688 42.723 42.059 -0.040 0.000 1.232 105 L HN 0.255 nan 8.230 nan 0.000 0.454 106 K N 1.925 122.321 120.400 -0.006 0.000 2.286 106 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 106 K C 1.587 178.059 176.600 -0.213 0.000 1.045 106 K CA 1.480 57.690 56.287 -0.129 0.000 0.935 106 K CB -0.147 32.391 32.500 0.064 0.000 0.737 106 K HN 0.673 nan 8.250 nan 0.000 0.460 107 G N 0.747 109.495 108.800 -0.087 0.000 2.394 107 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 107 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 107 G C 1.211 176.067 174.900 -0.074 0.000 1.165 107 G CA 0.360 45.423 45.100 -0.061 0.000 0.784 107 G HN 0.368 nan 8.290 nan 0.000 0.535 108 F N 1.527 121.346 119.950 -0.218 0.000 2.069 108 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 108 F C 2.651 178.350 175.800 -0.168 0.000 1.113 108 F CA 2.233 60.108 58.000 -0.209 0.000 1.214 108 F CB -0.486 38.348 39.000 -0.276 0.000 0.978 108 F HN 0.324 nan 8.300 nan 0.000 0.474 109 H N -0.663 118.334 119.070 -0.123 0.000 2.353 109 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 109 H C 2.369 177.494 175.328 -0.338 0.000 1.090 109 H CA 0.911 56.794 56.048 -0.275 0.000 1.327 109 H CB -0.420 29.124 29.762 -0.363 0.000 1.383 109 H HN 0.383 nan 8.280 nan 0.000 0.508 110 A N 0.936 123.601 122.820 -0.257 0.000 1.933 110 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 110 A C 2.247 179.807 177.584 -0.039 0.000 1.175 110 A CA 1.286 53.261 52.037 -0.104 0.000 0.628 110 A CB -0.573 18.394 19.000 -0.055 0.000 0.814 110 A HN 0.310 nan 8.150 nan 0.000 0.444 111 L N -0.385 120.764 121.223 -0.123 0.000 1.994 111 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 111 L C 2.396 179.248 176.870 -0.030 0.000 1.071 111 L CA 2.266 57.051 54.840 -0.091 0.000 0.745 111 L CB -0.700 41.252 42.059 -0.178 0.000 0.892 111 L HN 0.372 nan 8.230 nan 0.000 0.431 112 Q N -0.158 119.508 119.800 -0.224 0.000 2.170 112 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 112 Q C 2.295 178.287 176.000 -0.013 0.000 0.976 112 Q CA 1.535 57.245 55.803 -0.156 0.000 0.858 112 Q CB -0.922 27.640 28.738 -0.293 0.000 0.907 112 Q HN 0.651 nan 8.270 nan 0.000 0.433 113 A N 0.445 123.274 122.820 0.014 0.000 1.930 113 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 113 A C 2.027 179.660 177.584 0.081 0.000 1.175 113 A CA 1.300 53.374 52.037 0.062 0.000 0.627 113 A CB -0.892 18.174 19.000 0.111 0.000 0.815 113 A HN 0.451 nan 8.150 nan 0.000 0.443 114 Y N 0.910 121.212 120.300 0.004 0.000 2.207 114 Y HA -0.241 4.309 4.550 -0.000 0.000 0.287 114 Y C 2.290 178.231 175.900 0.069 0.000 1.156 114 Y CA 2.013 60.123 58.100 0.016 0.000 1.182 114 Y CB -0.336 38.105 38.460 -0.031 0.000 0.979 114 Y HN 0.245 nan 8.280 nan 0.000 0.521 115 R N -0.096 120.232 120.500 -0.287 0.000 2.091 115 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 115 R C 2.115 178.360 176.300 -0.090 0.000 1.136 115 R CA 1.884 57.799 56.100 -0.307 0.000 0.959 115 R CB -0.597 29.686 30.300 -0.028 0.000 0.856 115 R HN 0.385 nan 8.270 nan 0.000 0.437 116 I N 0.409 120.965 120.570 -0.024 0.000 2.202 116 I HA -0.145 4.024 4.170 -0.000 0.000 0.242 116 I C 2.583 178.777 176.117 0.129 0.000 1.091 116 I CA 1.652 62.980 61.300 0.047 0.000 1.368 116 I CB -0.796 37.192 38.000 -0.021 0.000 1.058 116 I HN 0.244 nan 8.210 nan 0.000 0.410 117 G N -0.907 107.925 108.800 0.053 0.000 2.469 117 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 117 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 117 G C 1.666 176.634 174.900 0.114 0.000 1.150 117 G CA 1.503 46.655 45.100 0.086 0.000 0.763 117 G HN 0.438 nan 8.290 nan 0.000 0.561 118 H N -1.044 117.926 119.070 -0.166 0.000 2.321 118 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 118 H C 2.163 177.559 175.328 0.114 0.000 1.087 118 H CA 1.997 57.969 56.048 -0.128 0.000 1.319 118 H CB -0.448 29.029 29.762 -0.474 0.000 1.379 118 H HN 0.461 nan 8.280 nan 0.000 0.501 119 W N 0.835 122.113 121.300 -0.037 0.000 2.335 119 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 119 W C 1.949 178.457 176.519 -0.018 0.000 1.213 119 W CA 2.049 59.373 57.345 -0.035 0.000 1.274 119 W CB -0.558 28.901 29.460 -0.002 0.000 1.148 119 W HN 0.249 nan 8.180 nan 0.000 0.498 120 L N -0.460 120.836 121.223 0.121 0.000 2.046 120 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 120 L C 2.544 179.355 176.870 -0.099 0.000 1.077 120 L CA 1.591 56.392 54.840 -0.065 0.000 0.747 120 L CB -1.258 40.878 42.059 0.128 0.000 0.896 120 L HN 0.268 nan 8.230 nan 0.000 0.432 121 W N 1.039 122.247 121.300 -0.153 0.000 2.321 121 W HA -0.295 4.365 4.660 -0.000 0.000 0.306 121 W C 2.313 178.711 176.519 -0.202 0.000 1.217 121 W CA 1.939 59.203 57.345 -0.135 0.000 1.257 121 W CB 0.025 29.435 29.460 -0.083 0.000 1.145 121 W HN 0.211 nan 8.180 nan 0.000 0.509 122 A N -0.229 122.508 122.820 -0.139 0.000 2.067 122 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 122 A C 1.611 178.986 177.584 -0.348 0.000 1.156 122 A CA 0.862 52.757 52.037 -0.236 0.000 0.683 122 A CB -0.544 18.309 19.000 -0.245 0.000 0.808 122 A HN 0.277 nan 8.150 nan 0.000 0.455 123 Q N -0.387 119.127 119.800 -0.476 0.000 2.322 123 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 123 Q C -0.086 175.710 176.000 -0.341 0.000 0.923 123 Q CA 0.698 56.216 55.803 -0.475 0.000 0.949 123 Q CB -0.271 28.051 28.738 -0.692 0.000 1.039 123 Q HN 0.639 nan 8.270 nan 0.000 0.496 124 D N 0.724 120.918 120.400 -0.344 0.000 3.059 124 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 124 D C -0.492 175.628 176.300 -0.299 0.000 1.169 124 D CA 0.682 54.478 54.000 -0.340 0.000 0.902 124 D CB -0.473 40.175 40.800 -0.254 0.000 1.116 124 D HN 0.278 nan 8.370 nan 0.000 0.417 125 R N 0.327 120.665 120.500 -0.271 0.000 4.518 125 R HA 0.201 4.540 4.340 -0.000 0.000 0.243 125 R C 1.552 177.773 176.300 -0.132 0.000 1.720 125 R CA -0.167 55.828 56.100 -0.176 0.000 1.526 125 R CB 0.333 30.550 30.300 -0.138 0.000 1.425 125 R HN 0.223 nan 8.270 nan 0.000 0.787 126 K N 0.915 121.181 120.400 -0.223 0.000 2.031 126 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 126 K C 2.167 178.778 176.600 0.019 0.000 1.049 126 K CA 1.330 57.492 56.287 -0.208 0.000 0.939 126 K CB -0.059 32.095 32.500 -0.578 0.000 0.717 126 K HN 0.283 nan 8.250 nan 0.000 0.438 127 A N 1.900 124.710 122.820 -0.017 0.000 1.896 127 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 127 A C 2.136 179.777 177.584 0.095 0.000 1.206 127 A CA 1.771 53.832 52.037 0.040 0.000 0.647 127 A CB -0.842 18.159 19.000 0.001 0.000 0.828 127 A HN 0.253 nan 8.150 nan 0.000 0.455 128 L N -0.558 120.708 121.223 0.071 0.000 2.131 128 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 128 L C 2.702 179.687 176.870 0.190 0.000 1.092 128 L CA 2.133 57.043 54.840 0.117 0.000 0.759 128 L CB -0.992 41.109 42.059 0.069 0.000 0.903 128 L HN 0.402 nan 8.230 nan 0.000 0.435 129 A N -0.763 122.166 122.820 0.182 0.000 1.930 129 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 129 A C 2.094 179.768 177.584 0.149 0.000 1.175 129 A CA 1.539 53.699 52.037 0.205 0.000 0.627 129 A CB -0.590 18.617 19.000 0.344 0.000 0.815 129 A HN 0.364 nan 8.150 nan 0.000 0.443 130 I N -1.373 119.299 120.570 0.170 0.000 2.286 130 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 130 I C 2.307 178.473 176.117 0.082 0.000 1.115 130 I CA 1.198 62.556 61.300 0.097 0.000 1.392 130 I CB -1.542 36.539 38.000 0.136 0.000 1.065 130 I HN 0.582 nan 8.210 nan 0.000 0.418 131 Y N 1.186 121.507 120.300 0.034 0.000 2.114 131 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 131 Y C 2.430 178.343 175.900 0.023 0.000 1.143 131 Y CA 1.633 59.747 58.100 0.023 0.000 1.135 131 Y CB -0.329 38.143 38.460 0.020 0.000 0.980 131 Y HN 0.005 nan 8.280 nan 0.000 0.499 132 L N 0.985 122.223 121.223 0.026 0.000 2.083 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 132 L C 2.646 179.468 176.870 -0.080 0.000 1.083 132 L CA 1.941 56.752 54.840 -0.048 0.000 0.752 132 L CB -1.443 40.676 42.059 0.100 0.000 0.899 132 L HN 0.446 nan 8.230 nan 0.000 0.433 133 Q N -0.447 119.326 119.800 -0.046 0.000 2.030 133 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 133 Q C 1.734 177.693 176.000 -0.067 0.000 0.986 133 Q CA 1.857 57.634 55.803 -0.043 0.000 0.843 133 Q CB -0.043 28.641 28.738 -0.090 0.000 0.904 133 Q HN 0.573 nan 8.270 nan 0.000 0.420 134 N N 0.141 118.771 118.700 -0.116 0.000 2.409 134 N HA -0.142 4.598 4.740 -0.000 0.000 0.179 134 N C 1.685 177.094 175.510 -0.169 0.000 1.032 134 N CA 0.912 53.891 53.050 -0.118 0.000 0.898 134 N CB 0.001 38.429 38.487 -0.098 0.000 0.971 134 N HN 0.310 nan 8.380 nan 0.000 0.441 135 Q N 1.019 120.657 119.800 -0.271 0.000 2.245 135 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 135 Q C 1.660 177.557 176.000 -0.172 0.000 0.955 135 Q CA 0.821 56.455 55.803 -0.283 0.000 0.870 135 Q CB 0.077 28.553 28.738 -0.438 0.000 0.945 135 Q HN 0.028 nan 8.270 nan 0.000 0.461 136 V N -0.106 119.771 119.914 -0.063 0.000 2.649 136 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 136 V C 2.231 178.379 176.094 0.090 0.000 1.054 136 V CA 1.407 63.770 62.300 0.104 0.000 1.073 136 V CB -0.473 31.474 31.823 0.207 0.000 0.699 136 V HN 0.426 nan 8.190 nan 0.000 0.463 137 S N 0.173 115.885 115.700 0.019 0.000 2.343 137 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 137 S C 2.047 176.634 174.600 -0.022 0.000 1.033 137 S CA 2.007 60.218 58.200 0.018 0.000 1.014 137 S CB -0.201 62.997 63.200 -0.003 0.000 0.915 137 S HN 0.302 nan 8.310 nan 0.000 0.435 138 V N 2.598 122.468 119.914 -0.074 0.000 2.220 138 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 138 V C 2.921 178.920 176.094 -0.158 0.000 1.056 138 V CA 2.206 64.446 62.300 -0.100 0.000 1.016 138 V CB -1.593 30.161 31.823 -0.114 0.000 0.639 138 V HN 0.648 nan 8.190 nan 0.000 0.446 139 A N -0.993 121.645 122.820 -0.303 0.000 1.940 139 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 139 A C 1.871 179.118 177.584 -0.561 0.000 1.176 139 A CA 2.272 53.966 52.037 -0.571 0.000 0.631 139 A CB -0.499 17.899 19.000 -1.002 0.000 0.814 139 A HN 0.563 nan 8.150 nan 0.000 0.446 140 F N -2.379 117.590 119.950 0.031 0.000 2.752 140 F HA 0.400 4.927 4.527 -0.000 0.000 0.310 140 F C 1.776 177.602 175.800 0.042 0.000 1.097 140 F CA 0.003 58.034 58.000 0.052 0.000 1.238 140 F CB -0.107 38.936 39.000 0.073 0.000 1.061 140 F HN 0.336 nan 8.300 nan 0.000 0.591 141 G N 1.207 110.100 108.800 0.154 0.000 2.143 141 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.248 141 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.248 141 G C -0.261 174.702 174.900 0.106 0.000 0.991 141 G CA 0.248 45.409 45.100 0.102 0.000 0.689 141 G HN 0.190 nan 8.290 nan 0.000 0.522 142 V N 0.783 120.781 119.914 0.139 0.000 2.357 142 V HA 0.544 4.664 4.120 -0.000 0.000 0.284 142 V C -0.488 175.650 176.094 0.073 0.000 1.018 142 V CA -0.669 61.690 62.300 0.098 0.000 0.841 142 V CB 1.886 33.771 31.823 0.104 0.000 0.991 142 V HN 0.281 nan 8.190 nan 0.000 0.437 143 D N 5.471 125.893 120.400 0.038 0.000 2.477 143 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 143 D C -0.588 175.715 176.300 0.004 0.000 1.102 143 D CA -0.167 53.847 54.000 0.023 0.000 0.901 143 D CB 0.667 41.479 40.800 0.020 0.000 1.026 143 D HN 0.436 nan 8.370 nan 0.000 0.515 144 I N 3.684 124.259 120.570 0.009 0.000 2.354 144 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 144 I C 0.490 176.634 176.117 0.046 0.000 1.007 144 I CA -0.938 60.354 61.300 -0.012 0.000 1.167 144 I CB 1.276 39.237 38.000 -0.065 0.000 1.320 144 I HN 0.293 nan 8.210 nan 0.000 0.458 145 H N 9.262 128.284 119.070 -0.080 0.000 2.928 145 H HA 0.100 4.656 4.556 -0.000 0.000 0.338 145 H C -1.673 173.613 175.328 -0.071 0.000 1.047 145 H CA -1.389 54.588 56.048 -0.119 0.000 1.435 145 H CB 1.573 31.203 29.762 -0.220 0.000 1.428 145 H HN 0.382 nan 8.280 nan 0.000 0.590 146 P HA -0.118 nan 4.420 nan 0.000 0.219 146 P C 0.837 178.125 177.300 -0.021 0.000 1.146 146 P CA 1.515 64.594 63.100 -0.036 0.000 0.808 146 P CB 0.079 31.694 31.700 -0.143 0.000 0.779 147 A N -0.313 122.357 122.820 -0.249 0.000 2.169 147 A HA 0.332 4.651 4.320 -0.000 0.000 0.212 147 A C 1.399 178.975 177.584 -0.013 0.000 1.153 147 A CA 0.376 52.181 52.037 -0.387 0.000 0.756 147 A CB -0.967 17.613 19.000 -0.699 0.000 0.813 147 A HN 0.268 nan 8.150 nan 0.000 0.471 148 A N -0.057 122.783 122.820 0.033 0.000 2.507 148 A HA 0.429 4.749 4.320 -0.000 0.000 0.235 148 A C 0.342 177.972 177.584 0.077 0.000 1.070 148 A CA 0.725 52.752 52.037 -0.016 0.000 0.768 148 A CB -0.150 18.770 19.000 -0.134 0.000 1.011 148 A HN 0.325 nan 8.150 nan 0.000 0.502 149 T N 2.302 116.846 114.554 -0.017 0.000 2.842 149 T HA 0.549 4.899 4.350 -0.000 0.000 0.308 149 T C -0.432 174.224 174.700 -0.074 0.000 1.041 149 T CA 0.181 62.266 62.100 -0.025 0.000 0.964 149 T CB -0.068 68.832 68.868 0.053 0.000 0.972 149 T HN 0.421 nan 8.240 nan 0.000 0.460 150 I N 2.542 123.068 120.570 -0.074 0.000 2.447 150 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 150 I C 1.152 177.267 176.117 -0.003 0.000 1.023 150 I CA -0.906 60.329 61.300 -0.108 0.000 1.083 150 I CB 1.780 39.564 38.000 -0.361 0.000 1.245 150 I HN 0.690 nan 8.210 nan 0.000 0.434 151 G N 4.436 113.232 108.800 -0.008 0.000 2.590 151 G HA2 0.282 4.242 3.960 -0.000 0.000 0.276 151 G HA3 0.282 4.242 3.960 -0.000 0.000 0.276 151 G C 0.053 174.971 174.900 0.029 0.000 1.337 151 G CA -0.172 44.947 45.100 0.031 0.000 1.030 151 G HN 0.824 nan 8.290 nan 0.000 0.534 152 C N -4.323 115.001 119.300 0.039 0.000 2.803 152 C HA 0.900 5.359 4.460 -0.000 0.000 0.389 152 C C 1.338 176.342 174.990 0.024 0.000 1.433 152 C CA 0.206 59.236 59.018 0.021 0.000 1.714 152 C CB 0.844 28.585 27.740 0.002 0.000 2.106 152 C HN 2.353 nan 8.230 nan 0.000 0.480 153 G N 0.500 109.317 108.800 0.028 0.000 2.198 153 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.257 153 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.257 153 G C -0.465 174.450 174.900 0.025 0.000 1.042 153 G CA 0.440 45.560 45.100 0.032 0.000 0.791 153 G HN 0.949 nan 8.290 nan 0.000 0.502 154 I N 0.296 120.879 120.570 0.022 0.000 2.378 154 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 154 I C 0.424 176.549 176.117 0.014 0.000 0.992 154 I CA -0.873 60.428 61.300 0.002 0.000 1.154 154 I CB 1.788 39.772 38.000 -0.026 0.000 1.315 154 I HN 0.270 nan 8.210 nan 0.000 0.448 155 M N 8.094 127.696 119.600 0.004 0.000 2.149 155 M HA 0.494 4.974 4.480 -0.000 0.000 0.342 155 M C -1.699 174.589 176.300 -0.020 0.000 1.068 155 M CA -0.374 54.928 55.300 0.002 0.000 0.991 155 M CB 0.948 33.545 32.600 -0.005 0.000 1.596 155 M HN 0.465 nan 8.290 nan 0.000 0.439 156 L N 4.640 125.850 121.223 -0.022 0.000 2.371 156 L HA 0.384 4.724 4.340 -0.000 0.000 0.262 156 L C -0.508 176.332 176.870 -0.050 0.000 1.054 156 L CA -0.822 53.998 54.840 -0.033 0.000 0.924 156 L CB 0.362 42.401 42.059 -0.034 0.000 1.295 156 L HN 0.679 nan 8.230 nan 0.000 0.441 157 D N 2.438 122.783 120.400 -0.092 0.000 2.390 157 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 157 D C 1.101 177.277 176.300 -0.207 0.000 1.144 157 D CA 0.676 54.529 54.000 -0.243 0.000 0.880 157 D CB 0.495 41.099 40.800 -0.327 0.000 1.182 157 D HN 0.486 nan 8.370 nan 0.000 0.451 158 H N 3.340 122.426 119.070 0.027 0.000 5.008 158 H HA -0.394 4.162 4.556 -0.000 0.000 0.066 158 H C 1.499 176.849 175.328 0.037 0.000 0.566 158 H CA 2.615 58.683 56.048 0.033 0.000 1.018 158 H CB -1.646 28.134 29.762 0.031 0.000 0.468 158 H HN 0.691 nan 8.280 nan 0.000 0.767 159 A N -0.814 122.090 122.820 0.141 0.000 3.810 159 A HA -0.306 4.014 4.320 -0.000 0.000 0.245 159 A C 1.135 178.772 177.584 0.089 0.000 0.706 159 A CA 2.381 54.466 52.037 0.080 0.000 1.286 159 A CB -2.526 16.504 19.000 0.049 0.000 1.169 159 A HN 0.887 nan 8.150 nan 0.000 0.691 160 T N 0.193 114.813 114.554 0.110 0.000 2.819 160 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 160 T C 1.970 176.712 174.700 0.068 0.000 1.013 160 T CA 1.933 64.089 62.100 0.093 0.000 1.159 160 T CB 0.380 69.297 68.868 0.081 0.000 1.007 160 T HN 2.414 nan 8.240 nan 0.000 0.514 161 G N 3.018 111.854 108.800 0.059 0.000 2.213 161 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 161 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 161 G C 0.275 175.195 174.900 0.032 0.000 0.991 161 G CA -0.337 44.788 45.100 0.042 0.000 0.629 161 G HN 0.767 nan 8.290 nan 0.000 0.517 162 I N 1.495 122.084 120.570 0.032 0.000 2.741 162 I HA 0.243 4.412 4.170 -0.000 0.000 0.288 162 I C 0.458 176.578 176.117 0.006 0.000 1.192 162 I CA 0.423 61.730 61.300 0.012 0.000 1.426 162 I CB 0.877 38.876 38.000 -0.001 0.000 1.367 162 I HN -0.044 nan 8.210 nan 0.000 0.563 163 V N 8.571 128.484 119.914 -0.002 0.000 2.444 163 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 163 V C -0.113 175.966 176.094 -0.025 0.000 1.022 163 V CA -0.438 61.860 62.300 -0.003 0.000 0.850 163 V CB 1.742 33.574 31.823 0.015 0.000 0.992 163 V HN 0.437 nan 8.190 nan 0.000 0.426 164 I N 4.172 124.709 120.570 -0.055 0.000 2.468 164 I HA 0.551 4.720 4.170 -0.000 0.000 0.284 164 I C 0.772 176.791 176.117 -0.164 0.000 1.038 164 I CA -0.250 60.982 61.300 -0.112 0.000 1.083 164 I CB 1.890 39.788 38.000 -0.170 0.000 1.223 164 I HN 0.711 nan 8.210 nan 0.000 0.443 165 G N 3.230 111.854 108.800 -0.294 0.000 2.557 165 G HA2 0.155 4.115 3.960 -0.000 0.000 0.292 165 G HA3 0.155 4.115 3.960 -0.000 0.000 0.292 165 G C 0.661 174.993 174.900 -0.947 0.000 1.237 165 G CA -0.239 44.502 45.100 -0.598 0.000 0.978 165 G HN 0.760 nan 8.290 nan 0.000 0.498 166 E N -1.199 118.457 120.200 -0.907 0.000 2.070 166 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 166 E C 1.748 178.064 176.600 -0.474 0.000 1.004 166 E CA 1.740 57.641 56.400 -0.831 0.000 0.805 166 E CB -0.174 29.012 29.700 -0.856 0.000 0.744 166 E HN 0.443 nan 8.360 nan 0.000 0.451 167 T N -1.372 113.030 114.554 -0.253 0.000 3.218 167 T HA 0.650 4.999 4.350 -0.000 0.000 0.241 167 T C -0.271 174.443 174.700 0.022 0.000 0.929 167 T CA -0.205 61.906 62.100 0.020 0.000 0.979 167 T CB 0.704 69.683 68.868 0.184 0.000 1.129 167 T HN 0.284 nan 8.240 nan 0.000 0.559 168 A N 0.890 123.635 122.820 -0.125 0.000 2.337 168 A HA 0.823 5.143 4.320 -0.000 0.000 0.331 168 A C -0.619 176.924 177.584 -0.067 0.000 1.137 168 A CA -0.781 51.216 52.037 -0.067 0.000 0.807 168 A CB 1.791 20.707 19.000 -0.140 0.000 1.250 168 A HN 0.465 nan 8.150 nan 0.000 0.468 169 V N 1.711 121.598 119.914 -0.044 0.000 2.531 169 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 169 V C -0.788 175.272 176.094 -0.057 0.000 1.034 169 V CA -0.460 61.814 62.300 -0.043 0.000 0.865 169 V CB 1.724 33.539 31.823 -0.014 0.000 0.995 169 V HN 0.655 nan 8.190 nan 0.000 0.424 170 V N 4.733 124.602 119.914 -0.075 0.000 2.376 170 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 170 V C 0.227 176.291 176.094 -0.050 0.000 1.015 170 V CA -0.589 61.667 62.300 -0.074 0.000 0.834 170 V CB 1.512 33.269 31.823 -0.111 0.000 1.001 170 V HN 0.931 nan 8.190 nan 0.000 0.428 171 E N 2.752 122.933 120.200 -0.033 0.000 2.620 171 E HA 0.243 4.593 4.350 -0.000 0.000 0.255 171 E C -0.081 176.514 176.600 -0.009 0.000 1.346 171 E CA -0.659 55.732 56.400 -0.014 0.000 1.013 171 E CB 0.527 30.221 29.700 -0.010 0.000 1.131 171 E HN 0.595 nan 8.360 nan 0.000 0.608 172 N N 1.597 120.302 118.700 0.008 0.000 2.340 172 N HA -0.047 4.693 4.740 -0.000 0.000 0.236 172 N C -0.730 174.784 175.510 0.008 0.000 1.296 172 N CA 0.453 53.511 53.050 0.015 0.000 0.896 172 N CB 0.046 38.551 38.487 0.030 0.000 1.127 172 N HN 0.370 nan 8.380 nan 0.000 0.442 173 D N -0.866 119.541 120.400 0.012 0.000 2.746 173 D HA -0.133 4.507 4.640 -0.000 0.000 0.241 173 D C -1.280 175.021 176.300 0.002 0.000 1.140 173 D CA 0.540 54.547 54.000 0.012 0.000 0.707 173 D CB -0.924 39.887 40.800 0.019 0.000 1.034 173 D HN 0.095 nan 8.370 nan 0.000 0.423 174 V N 0.324 120.234 119.914 -0.006 0.000 2.656 174 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 174 V C 0.309 176.394 176.094 -0.014 0.000 1.051 174 V CA -0.653 61.638 62.300 -0.015 0.000 0.893 174 V CB 2.470 34.276 31.823 -0.030 0.000 0.999 174 V HN 0.142 nan 8.190 nan 0.000 0.426 175 S N 5.252 120.945 115.700 -0.012 0.000 2.454 175 S HA 0.766 5.236 4.470 -0.000 0.000 0.306 175 S C -0.576 174.015 174.600 -0.014 0.000 1.100 175 S CA -0.436 57.758 58.200 -0.011 0.000 1.087 175 S CB 1.114 64.312 63.200 -0.003 0.000 1.019 175 S HN 0.535 nan 8.310 nan 0.000 0.480 176 I N 3.398 123.957 120.570 -0.019 0.000 2.534 176 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 176 I C -1.055 175.058 176.117 -0.006 0.000 1.077 176 I CA -0.653 60.638 61.300 -0.016 0.000 1.051 176 I CB 1.666 39.648 38.000 -0.031 0.000 1.234 176 I HN 0.362 nan 8.210 nan 0.000 0.425 177 L N 4.615 125.847 121.223 0.015 0.000 2.569 177 L HA 0.319 4.659 4.340 -0.000 0.000 0.247 177 L C 0.421 177.328 176.870 0.061 0.000 1.135 177 L CA -0.434 54.434 54.840 0.046 0.000 0.812 177 L CB 0.394 42.501 42.059 0.080 0.000 1.431 177 L HN 0.535 nan 8.230 nan 0.000 0.499 178 Q N 0.372 120.239 119.800 0.111 0.000 2.386 178 Q HA 0.006 4.346 4.340 -0.000 0.000 0.282 178 Q C 0.374 176.410 176.000 0.061 0.000 1.050 178 Q CA 0.647 56.510 55.803 0.100 0.000 0.918 178 Q CB -0.059 28.756 28.738 0.128 0.000 1.266 178 Q HN 0.786 nan 8.270 nan 0.000 0.423 179 S N -0.959 114.770 115.700 0.048 0.000 3.549 179 S HA -0.200 4.270 4.470 -0.000 0.000 0.366 179 S C 0.179 174.792 174.600 0.021 0.000 1.012 179 S CA 0.677 58.896 58.200 0.032 0.000 1.141 179 S CB -2.888 60.330 63.200 0.030 0.000 0.910 179 S HN 1.247 nan 8.310 nan 0.000 0.471 180 V N -2.401 117.523 119.914 0.015 0.000 2.539 180 V HA 0.867 4.987 4.120 -0.000 0.000 0.292 180 V C 0.357 176.449 176.094 -0.002 0.000 1.045 180 V CA -0.202 62.100 62.300 0.003 0.000 0.945 180 V CB 1.750 33.570 31.823 -0.005 0.000 0.993 180 V HN 0.463 nan 8.190 nan 0.000 0.464 181 T N 6.645 121.197 114.554 -0.003 0.000 2.772 181 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 181 T C -0.084 174.617 174.700 0.002 0.000 0.994 181 T CA -0.235 61.867 62.100 0.002 0.000 0.951 181 T CB 0.705 69.579 68.868 0.009 0.000 0.933 181 T HN 0.663 nan 8.240 nan 0.000 0.447 182 L N 4.159 125.385 121.223 0.004 0.000 2.449 182 L HA 0.478 4.818 4.340 -0.000 0.000 0.255 182 L C 1.052 177.986 176.870 0.107 0.000 1.167 182 L CA -0.579 54.273 54.840 0.020 0.000 1.090 182 L CB -0.043 42.004 42.059 -0.019 0.000 1.385 182 L HN 0.652 nan 8.230 nan 0.000 0.411 183 G N 0.152 109.017 108.800 0.108 0.000 2.552 183 G HA2 0.656 4.616 3.960 -0.000 0.000 0.324 183 G HA3 0.656 4.616 3.960 -0.000 0.000 0.324 183 G C -0.069 174.851 174.900 0.034 0.000 1.217 183 G CA -0.349 44.846 45.100 0.159 0.000 0.989 183 G HN 0.404 nan 8.290 nan 0.000 0.490 184 G N -1.888 106.842 108.800 -0.116 0.000 2.532 184 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 184 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 184 G C -0.601 174.174 174.900 -0.208 0.000 1.349 184 G CA 0.049 44.877 45.100 -0.454 0.000 1.038 184 G HN 0.923 nan 8.290 nan 0.000 0.518 185 T N -2.288 112.147 114.554 -0.199 0.000 2.942 185 T HA 0.607 4.957 4.350 -0.000 0.000 0.327 185 T C -0.103 174.542 174.700 -0.092 0.000 1.360 185 T CA 1.330 63.364 62.100 -0.110 0.000 1.055 185 T CB 0.797 69.610 68.868 -0.092 0.000 1.261 185 T HN 2.522 nan 8.240 nan 0.000 0.485 186 G N 2.808 111.574 108.800 -0.057 0.000 2.781 186 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.683 186 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.683 186 G C -0.041 174.841 174.900 -0.030 0.000 1.390 186 G CA 0.252 45.327 45.100 -0.041 0.000 0.850 186 G HN 1.222 nan 8.290 nan 0.000 0.557 187 K N -1.307 119.083 120.400 -0.017 0.000 2.440 187 K HA 0.510 4.830 4.320 -0.000 0.000 0.206 187 K C 0.386 176.986 176.600 0.000 0.000 1.025 187 K CA 0.270 56.555 56.287 -0.005 0.000 1.135 187 K CB 0.629 33.129 32.500 0.000 0.000 0.856 187 K HN 0.487 nan 8.250 nan 0.000 0.502 188 T N 1.025 115.575 114.554 -0.007 0.000 2.876 188 T HA 0.271 4.621 4.350 -0.000 0.000 0.289 188 T C -0.496 174.203 174.700 -0.001 0.000 1.014 188 T CA -0.813 61.287 62.100 -0.000 0.000 0.986 188 T CB 1.783 70.648 68.868 -0.004 0.000 1.021 188 T HN 0.338 nan 8.240 nan 0.000 0.458 189 S N 1.243 116.951 115.700 0.014 0.000 2.600 189 S HA 0.796 5.266 4.470 -0.000 0.000 0.265 189 S C 0.643 175.250 174.600 0.012 0.000 1.325 189 S CA -0.086 58.126 58.200 0.021 0.000 1.002 189 S CB 0.712 63.935 63.200 0.039 0.000 0.921 189 S HN 1.487 nan 8.310 nan 0.000 0.554 190 G N 0.008 108.817 108.800 0.016 0.000 2.353 190 G HA2 0.147 4.106 3.960 -0.000 0.000 0.424 190 G HA3 0.147 4.106 3.960 -0.000 0.000 0.424 190 G C -1.682 173.222 174.900 0.007 0.000 1.320 190 G CA -0.889 44.217 45.100 0.010 0.000 0.995 190 G HN 0.772 nan 8.290 nan 0.000 0.580 191 D N 0.544 120.947 120.400 0.005 0.000 2.417 191 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 191 D C 1.442 177.721 176.300 -0.034 0.000 1.166 191 D CA 0.393 54.396 54.000 0.005 0.000 0.881 191 D CB 0.447 41.250 40.800 0.006 0.000 1.164 191 D HN 0.727 nan 8.370 nan 0.000 0.467 192 R N 1.239 121.700 120.500 -0.065 0.000 2.402 192 R HA 0.085 4.425 4.340 -0.000 0.000 0.248 192 R C -0.784 175.319 176.300 -0.329 0.000 0.657 192 R CA -0.486 55.500 56.100 -0.189 0.000 0.883 192 R CB -0.518 29.634 30.300 -0.245 0.000 1.556 192 R HN 0.274 nan 8.270 nan 0.000 0.499 193 H N 1.030 120.074 119.070 -0.044 0.000 2.679 193 H HA 0.522 5.078 4.556 -0.000 0.000 0.367 193 H C -2.713 172.587 175.328 -0.046 0.000 1.162 193 H CA -1.958 54.060 56.048 -0.049 0.000 1.181 193 H CB 2.145 31.869 29.762 -0.063 0.000 1.693 193 H HN -0.083 nan 8.280 nan 0.000 0.538 194 P HA 0.004 nan 4.420 nan 0.000 0.269 194 P C -0.826 176.479 177.300 0.008 0.000 1.209 194 P CA -0.107 63.005 63.100 0.019 0.000 0.776 194 P CB 0.623 32.325 31.700 0.004 0.000 0.876 195 K N 3.493 123.887 120.400 -0.010 0.000 2.404 195 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 195 K C -0.449 176.133 176.600 -0.030 0.000 1.026 195 K CA -0.478 55.799 56.287 -0.017 0.000 0.951 195 K CB 0.842 33.334 32.500 -0.013 0.000 1.203 195 K HN 0.359 nan 8.250 nan 0.000 0.446 196 I N 4.519 125.067 120.570 -0.037 0.000 2.297 196 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 196 I C 0.800 176.891 176.117 -0.043 0.000 1.033 196 I CA -0.570 60.703 61.300 -0.045 0.000 1.253 196 I CB 0.340 38.310 38.000 -0.050 0.000 1.396 196 I HN 0.202 nan 8.210 nan 0.000 0.476 197 R N 3.546 124.017 120.500 -0.049 0.000 2.583 197 R HA 0.228 4.568 4.340 -0.000 0.000 0.268 197 R C 0.250 176.522 176.300 -0.048 0.000 1.101 197 R CA -0.804 55.269 56.100 -0.046 0.000 1.180 197 R CB 0.577 30.844 30.300 -0.054 0.000 1.128 197 R HN 0.559 nan 8.270 nan 0.000 0.568 198 E N -0.210 119.968 120.200 -0.035 0.000 2.481 198 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 198 E C 0.574 177.155 176.600 -0.032 0.000 0.992 198 E CA 1.285 57.672 56.400 -0.023 0.000 0.938 198 E CB 0.146 29.843 29.700 -0.004 0.000 0.933 198 E HN 0.707 nan 8.360 nan 0.000 0.453 199 G N 2.383 111.174 108.800 -0.015 0.000 2.176 199 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 199 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 199 G C 0.146 175.035 174.900 -0.018 0.000 0.979 199 G CA 0.104 45.201 45.100 -0.006 0.000 0.641 199 G HN 0.523 nan 8.290 nan 0.000 0.530 200 V N 2.035 121.928 119.914 -0.035 0.000 2.715 200 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 200 V C 0.823 176.903 176.094 -0.023 0.000 1.054 200 V CA 0.351 62.627 62.300 -0.040 0.000 1.077 200 V CB 1.718 33.508 31.823 -0.055 0.000 0.972 200 V HN 0.447 nan 8.190 nan 0.000 0.484 201 M N 6.000 125.589 119.600 -0.018 0.000 2.311 201 M HA 0.591 5.071 4.480 -0.000 0.000 0.325 201 M C -1.452 174.840 176.300 -0.014 0.000 1.061 201 M CA -0.515 54.782 55.300 -0.005 0.000 0.957 201 M CB 1.399 34.008 32.600 0.015 0.000 1.646 201 M HN 0.515 nan 8.290 nan 0.000 0.434 202 I N 4.290 124.853 120.570 -0.011 0.000 2.411 202 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 202 I C 0.674 176.794 176.117 0.005 0.000 1.012 202 I CA -0.744 60.546 61.300 -0.017 0.000 1.119 202 I CB 1.711 39.695 38.000 -0.028 0.000 1.261 202 I HN 0.759 nan 8.210 nan 0.000 0.448 203 G N 4.111 112.921 108.800 0.017 0.000 2.594 203 G HA2 0.443 4.403 3.960 -0.000 0.000 0.243 203 G HA3 0.443 4.403 3.960 -0.000 0.000 0.243 203 G C 0.365 175.294 174.900 0.048 0.000 1.229 203 G CA -0.393 44.739 45.100 0.052 0.000 0.843 203 G HN 0.841 nan 8.290 nan 0.000 0.578 204 A N -0.241 122.621 122.820 0.070 0.000 2.598 204 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 204 A C 1.754 179.367 177.584 0.049 0.000 1.032 204 A CA 1.424 53.501 52.037 0.067 0.000 0.760 204 A CB -0.585 18.463 19.000 0.080 0.000 0.946 204 A HN 2.709 nan 8.150 nan 0.000 0.512 205 G N 0.752 109.574 108.800 0.036 0.000 2.153 205 G HA2 0.152 4.112 3.960 -0.000 0.000 0.252 205 G HA3 0.152 4.112 3.960 -0.000 0.000 0.252 205 G C 0.531 175.437 174.900 0.009 0.000 0.994 205 G CA 0.577 45.692 45.100 0.024 0.000 0.698 205 G HN 2.290 nan 8.290 nan 0.000 0.521 206 A N -0.246 122.573 122.820 -0.001 0.000 2.388 206 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 206 A C 0.441 178.013 177.584 -0.020 0.000 1.095 206 A CA 0.101 52.124 52.037 -0.023 0.000 0.791 206 A CB 0.521 19.497 19.000 -0.040 0.000 1.029 206 A HN 0.215 nan 8.150 nan 0.000 0.489 207 K N 2.749 123.132 120.400 -0.027 0.000 2.425 207 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 207 K C -1.165 175.416 176.600 -0.031 0.000 0.978 207 K CA 0.111 56.385 56.287 -0.022 0.000 0.883 207 K CB 1.197 33.687 32.500 -0.017 0.000 1.110 207 K HN 0.612 nan 8.250 nan 0.000 0.436 208 I N 4.655 125.210 120.570 -0.026 0.000 2.355 208 I HA 0.375 4.544 4.170 -0.000 0.000 0.288 208 I C -0.331 175.773 176.117 -0.021 0.000 0.999 208 I CA -0.824 60.458 61.300 -0.030 0.000 1.163 208 I CB 0.887 38.867 38.000 -0.033 0.000 1.316 208 I HN 0.240 nan 8.210 nan 0.000 0.454 209 L N 6.118 127.322 121.223 -0.032 0.000 2.356 209 L HA 0.845 5.185 4.340 -0.000 0.000 0.277 209 L C 0.477 177.314 176.870 -0.056 0.000 0.996 209 L CA -0.469 54.347 54.840 -0.039 0.000 0.822 209 L CB 1.713 43.748 42.059 -0.040 0.000 1.256 209 L HN 0.892 nan 8.230 nan 0.000 0.413 210 G N 2.636 111.385 108.800 -0.085 0.000 2.685 210 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.387 210 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.387 210 G C -0.657 174.199 174.900 -0.074 0.000 1.324 210 G CA -0.610 44.428 45.100 -0.103 0.000 0.878 210 G HN 0.764 nan 8.290 nan 0.000 0.527 211 N N 0.530 119.189 118.700 -0.068 0.000 2.739 211 N HA 0.466 5.206 4.740 -0.000 0.000 0.266 211 N C 0.178 175.671 175.510 -0.030 0.000 1.168 211 N CA 0.194 53.221 53.050 -0.038 0.000 1.055 211 N CB -0.885 37.581 38.487 -0.036 0.000 1.393 211 N HN 0.958 nan 8.380 nan 0.000 0.514 212 I N -1.648 118.906 120.570 -0.026 0.000 2.686 212 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 212 I C -0.286 175.814 176.117 -0.028 0.000 1.114 212 I CA -1.205 60.078 61.300 -0.029 0.000 1.038 212 I CB 2.081 40.060 38.000 -0.035 0.000 1.238 212 I HN 0.153 nan 8.210 nan 0.000 0.420 213 E N 3.805 123.987 120.200 -0.030 0.000 2.266 213 E HA 0.503 4.853 4.350 -0.000 0.000 0.277 213 E C -1.470 175.104 176.600 -0.044 0.000 1.018 213 E CA -0.721 55.659 56.400 -0.034 0.000 0.840 213 E CB 1.896 31.577 29.700 -0.031 0.000 1.082 213 E HN 0.577 nan 8.360 nan 0.000 0.395 214 V N 4.734 124.618 119.914 -0.050 0.000 2.311 214 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 214 V C 0.763 176.812 176.094 -0.076 0.000 1.022 214 V CA -0.380 61.882 62.300 -0.064 0.000 0.830 214 V CB 0.990 32.774 31.823 -0.065 0.000 1.012 214 V HN 0.829 nan 8.190 nan 0.000 0.452 215 G N 4.266 113.013 108.800 -0.087 0.000 2.690 215 G HA2 0.182 4.142 3.960 -0.000 0.000 0.239 215 G HA3 0.182 4.142 3.960 -0.000 0.000 0.239 215 G C 0.270 175.069 174.900 -0.169 0.000 1.233 215 G CA -0.409 44.625 45.100 -0.110 0.000 0.847 215 G HN 0.855 nan 8.290 nan 0.000 0.588 216 R N -0.026 120.352 120.500 -0.203 0.000 2.623 216 R HA 0.350 4.690 4.340 -0.000 0.000 0.271 216 R C 1.134 177.107 176.300 -0.545 0.000 1.043 216 R CA 0.614 56.560 56.100 -0.257 0.000 1.083 216 R CB -0.031 30.178 30.300 -0.152 0.000 0.974 216 R HN 1.472 nan 8.270 nan 0.000 0.436 217 G N 1.550 110.153 108.800 -0.328 0.000 2.166 217 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 217 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 217 G C 0.151 174.953 174.900 -0.162 0.000 0.986 217 G CA 0.376 45.331 45.100 -0.242 0.000 0.683 217 G HN 0.999 nan 8.290 nan 0.000 0.527 218 A N -0.678 122.040 122.820 -0.171 0.000 2.257 218 A HA 0.814 5.134 4.320 -0.000 0.000 0.289 218 A C 0.392 177.939 177.584 -0.062 0.000 1.095 218 A CA 0.194 52.169 52.037 -0.105 0.000 0.836 218 A CB 0.839 19.769 19.000 -0.117 0.000 1.111 218 A HN 0.487 nan 8.150 nan 0.000 0.497 219 K N 0.575 120.941 120.400 -0.057 0.000 2.507 219 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 219 K C -1.814 174.737 176.600 -0.082 0.000 0.943 219 K CA -0.369 55.893 56.287 -0.042 0.000 0.808 219 K CB 1.087 33.585 32.500 -0.004 0.000 1.142 219 K HN 0.554 nan 8.250 nan 0.000 0.426 220 I N 2.619 123.138 120.570 -0.085 0.000 2.331 220 I HA 0.280 4.449 4.170 -0.000 0.000 0.292 220 I C 0.835 176.861 176.117 -0.153 0.000 0.998 220 I CA -0.175 61.044 61.300 -0.135 0.000 1.267 220 I CB 1.728 39.663 38.000 -0.108 0.000 1.386 220 I HN 0.589 nan 8.210 nan 0.000 0.476 221 G N 4.313 112.911 108.800 -0.337 0.000 2.467 221 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 221 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 221 G C 0.070 174.844 174.900 -0.209 0.000 1.227 221 G CA -0.472 44.341 45.100 -0.479 0.000 0.835 221 G HN 0.893 nan 8.290 nan 0.000 0.556 222 A N 0.523 123.410 122.820 0.112 0.000 2.555 222 A HA 0.490 4.810 4.320 -0.000 0.000 0.233 222 A C 1.741 179.369 177.584 0.073 0.000 1.060 222 A CA 1.111 53.221 52.037 0.121 0.000 0.759 222 A CB -0.347 18.768 19.000 0.192 0.000 0.995 222 A HN 2.629 nan 8.150 nan 0.000 0.506 223 G N 1.300 110.124 108.800 0.040 0.000 2.283 223 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.280 223 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.280 223 G C 0.335 175.225 174.900 -0.016 0.000 1.029 223 G CA 0.626 45.742 45.100 0.026 0.000 0.840 223 G HN 1.162 nan 8.290 nan 0.000 0.505 224 S N -1.669 113.990 115.700 -0.068 0.000 2.593 224 S HA 0.705 5.175 4.470 -0.000 0.000 0.297 224 S C 0.074 174.627 174.600 -0.078 0.000 1.112 224 S CA -0.631 57.504 58.200 -0.108 0.000 1.043 224 S CB 2.593 65.661 63.200 -0.219 0.000 1.054 224 S HN 0.599 nan 8.310 nan 0.000 0.516 225 V N 2.803 122.673 119.914 -0.073 0.000 2.326 225 V HA 0.364 4.483 4.120 -0.000 0.000 0.281 225 V C -0.634 175.422 176.094 -0.063 0.000 1.015 225 V CA -0.610 61.657 62.300 -0.055 0.000 0.823 225 V CB 1.283 33.083 31.823 -0.039 0.000 1.009 225 V HN 0.659 nan 8.190 nan 0.000 0.436 226 V N 6.918 126.794 119.914 -0.063 0.000 2.370 226 V HA 0.374 4.493 4.120 -0.000 0.000 0.279 226 V C 0.596 176.658 176.094 -0.052 0.000 1.029 226 V CA -0.123 62.138 62.300 -0.065 0.000 0.870 226 V CB 1.557 33.337 31.823 -0.071 0.000 0.984 226 V HN 0.765 nan 8.190 nan 0.000 0.451 227 L N 3.821 125.015 121.223 -0.049 0.000 2.858 227 L HA 0.390 4.730 4.340 -0.000 0.000 0.251 227 L C 0.598 177.443 176.870 -0.041 0.000 1.149 227 L CA 0.241 55.056 54.840 -0.043 0.000 0.955 227 L CB 0.274 42.310 42.059 -0.038 0.000 1.289 227 L HN 0.640 nan 8.230 nan 0.000 0.542 228 Q N -0.789 118.985 119.800 -0.044 0.000 2.544 228 Q HA 0.418 4.758 4.340 -0.000 0.000 0.291 228 Q C -0.747 175.226 176.000 -0.045 0.000 1.068 228 Q CA -0.733 55.045 55.803 -0.041 0.000 0.785 228 Q CB 2.291 31.006 28.738 -0.038 0.000 1.481 228 Q HN -0.054 nan 8.270 nan 0.000 0.430 229 S N 0.728 116.403 115.700 -0.041 0.000 2.549 229 S HA 0.237 4.707 4.470 -0.000 0.000 0.283 229 S C -0.283 174.288 174.600 -0.049 0.000 1.320 229 S CA -0.497 57.677 58.200 -0.043 0.000 1.058 229 S CB 0.436 63.614 63.200 -0.036 0.000 0.882 229 S HN 0.293 nan 8.310 nan 0.000 0.498 230 V N 5.737 125.616 119.914 -0.057 0.000 2.370 230 V HA 0.342 4.461 4.120 -0.000 0.000 0.283 230 V C -2.242 173.812 176.094 -0.067 0.000 1.023 230 V CA -2.159 60.101 62.300 -0.067 0.000 0.857 230 V CB 1.076 32.851 31.823 -0.080 0.000 0.985 230 V HN 0.631 nan 8.190 nan 0.000 0.443 231 P HA 0.238 nan 4.420 nan 0.000 0.272 231 P C -0.068 177.187 177.300 -0.076 0.000 1.223 231 P CA -0.099 62.970 63.100 -0.052 0.000 0.784 231 P CB 0.520 32.201 31.700 -0.032 0.000 0.923 232 A N 2.726 125.490 122.820 -0.094 0.000 2.613 232 A HA -0.081 4.239 4.320 -0.000 0.000 0.230 232 A C 0.544 178.041 177.584 -0.146 0.000 1.051 232 A CA 0.393 52.295 52.037 -0.225 0.000 0.754 232 A CB -1.049 17.825 19.000 -0.210 0.000 0.979 232 A HN 0.831 nan 8.150 nan 0.000 0.510 233 H N -0.854 118.203 119.070 -0.022 0.000 2.690 233 H HA -0.139 4.417 4.556 -0.000 0.000 0.309 233 H C 0.069 175.373 175.328 -0.040 0.000 1.138 233 H CA 1.326 57.362 56.048 -0.020 0.000 1.142 233 H CB -2.191 27.567 29.762 -0.007 0.000 1.410 233 H HN 0.631 nan 8.280 nan 0.000 0.409 234 T N 0.738 115.286 114.554 -0.010 0.000 2.876 234 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 234 T C 0.283 174.927 174.700 -0.093 0.000 1.014 234 T CA -0.411 61.652 62.100 -0.061 0.000 0.986 234 T CB 2.263 71.092 68.868 -0.066 0.000 1.021 234 T HN 0.165 nan 8.240 nan 0.000 0.458 235 T N 2.793 117.263 114.554 -0.141 0.000 2.767 235 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 235 T C -0.470 174.130 174.700 -0.167 0.000 0.973 235 T CA -0.521 61.494 62.100 -0.141 0.000 0.996 235 T CB 0.974 69.758 68.868 -0.141 0.000 0.927 235 T HN 0.700 nan 8.240 nan 0.000 0.456 236 A N 2.441 125.154 122.820 -0.179 0.000 2.343 236 A HA 0.911 5.231 4.320 -0.000 0.000 0.308 236 A C -0.453 176.943 177.584 -0.314 0.000 1.092 236 A CA -0.743 51.174 52.037 -0.200 0.000 0.751 236 A CB 1.059 19.967 19.000 -0.153 0.000 1.203 236 A HN 1.079 nan 8.150 nan 0.000 0.452 237 A N 1.248 123.858 122.820 -0.351 0.000 2.587 237 A HA 1.029 5.349 4.320 -0.000 0.000 0.293 237 A C 0.109 177.515 177.584 -0.297 0.000 1.087 237 A CA -0.001 51.700 52.037 -0.560 0.000 0.692 237 A CB 1.189 19.481 19.000 -1.180 0.000 1.291 237 A HN 2.868 nan 8.150 nan 0.000 0.407 238 G N -1.613 107.038 108.800 -0.249 0.000 2.462 238 G HA2 0.438 4.398 3.960 -0.000 0.000 0.685 238 G HA3 0.438 4.398 3.960 -0.000 0.000 0.685 238 G C -1.215 173.641 174.900 -0.073 0.000 1.295 238 G CA -0.199 44.843 45.100 -0.097 0.000 0.941 238 G HN 1.795 nan 8.290 nan 0.000 0.554 239 V N 2.383 122.277 119.914 -0.035 0.000 2.380 239 V HA 0.496 4.616 4.120 -0.000 0.000 0.272 239 V C -1.579 174.503 176.094 -0.021 0.000 1.011 239 V CA -0.888 61.395 62.300 -0.028 0.000 0.826 239 V CB 0.717 32.532 31.823 -0.014 0.000 1.040 239 V HN 0.835 nan 8.190 nan 0.000 0.441 240 P HA 0.572 nan 4.420 nan 0.000 0.274 240 P C -0.067 177.199 177.300 -0.056 0.000 1.237 240 P CA -0.289 62.786 63.100 -0.040 0.000 0.793 240 P CB 0.772 32.451 31.700 -0.035 0.000 0.977 241 A N 2.255 125.030 122.820 -0.076 0.000 2.462 241 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 241 A C 0.252 177.785 177.584 -0.086 0.000 1.076 241 A CA 0.033 52.007 52.037 -0.104 0.000 0.773 241 A CB -0.128 18.795 19.000 -0.129 0.000 1.010 241 A HN 0.556 nan 8.150 nan 0.000 0.493 242 R N 0.671 121.115 120.500 -0.094 0.000 2.771 242 R HA 0.465 4.805 4.340 -0.000 0.000 0.274 242 R C -1.346 174.897 176.300 -0.096 0.000 0.987 242 R CA -0.986 55.068 56.100 -0.076 0.000 0.908 242 R CB 1.550 31.818 30.300 -0.053 0.000 1.213 242 R HN 0.622 nan 8.270 nan 0.000 0.468 243 I N 2.009 122.525 120.570 -0.090 0.000 2.668 243 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 243 I C 1.147 177.193 176.117 -0.118 0.000 1.168 243 I CA 0.591 61.825 61.300 -0.111 0.000 1.424 243 I CB 0.962 38.903 38.000 -0.098 0.000 1.377 243 I HN 0.486 nan 8.210 nan 0.000 0.560 244 V N 3.169 122.989 119.914 -0.157 0.000 3.166 244 V HA 0.864 4.984 4.120 -0.000 0.000 0.332 244 V C 0.427 176.344 176.094 -0.296 0.000 1.434 244 V CA 0.400 62.619 62.300 -0.135 0.000 1.121 244 V CB -0.475 31.319 31.823 -0.048 0.000 1.062 244 V HN 1.014 nan 8.190 nan 0.000 0.489 245 G N 0.536 109.009 108.800 -0.545 0.000 2.339 245 G HA2 0.291 4.251 3.960 -0.000 0.000 0.275 245 G HA3 0.291 4.251 3.960 -0.000 0.000 0.275 245 G C -1.509 172.858 174.900 -0.889 0.000 1.323 245 G CA -0.309 43.936 45.100 -1.425 0.000 0.927 245 G HN 0.585 nan 8.290 nan 0.000 0.486 246 K N 0.488 120.329 120.400 -0.933 0.000 2.427 246 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 246 K C -2.743 173.856 176.600 -0.002 0.000 0.931 246 K CA -1.631 54.516 56.287 -0.232 0.000 0.793 246 K CB 2.491 34.969 32.500 -0.037 0.000 1.211 246 K HN 0.280 nan 8.250 nan 0.000 0.426 247 P HA 0.008 nan 4.420 nan 0.000 0.269 247 P C -0.197 177.185 177.300 0.137 0.000 1.217 247 P CA -0.002 63.160 63.100 0.103 0.000 0.783 247 P CB 0.554 32.306 31.700 0.087 0.000 0.898 248 E N -0.334 119.950 120.200 0.140 0.000 2.204 248 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 248 E C 0.638 177.289 176.600 0.085 0.000 0.990 248 E CA 0.930 57.399 56.400 0.116 0.000 0.821 248 E CB 0.028 29.788 29.700 0.099 0.000 0.750 248 E HN 0.540 nan 8.360 nan 0.000 0.477 249 S N -1.066 114.684 115.700 0.084 0.000 2.704 249 S HA 0.241 4.711 4.470 -0.000 0.000 0.296 249 S C 0.241 174.895 174.600 0.090 0.000 1.138 249 S CA -0.834 57.408 58.200 0.070 0.000 0.875 249 S CB 1.915 65.152 63.200 0.061 0.000 1.151 249 S HN -0.113 nan 8.310 nan 0.000 0.500 250 D N 0.147 120.594 120.400 0.079 0.000 2.120 250 D HA 0.099 4.739 4.640 -0.000 0.000 0.202 250 D C 0.025 176.443 176.300 0.196 0.000 0.972 250 D CA 1.025 55.099 54.000 0.124 0.000 0.837 250 D CB 0.153 40.980 40.800 0.044 0.000 0.989 250 D HN 0.537 nan 8.370 nan 0.000 0.469 251 K N 0.133 120.600 120.400 0.111 0.000 2.423 251 K HA 0.229 4.549 4.320 -0.000 0.000 0.234 251 K C -2.153 174.482 176.600 0.059 0.000 1.051 251 K CA -1.501 54.834 56.287 0.080 0.000 1.021 251 K CB 2.089 34.626 32.500 0.061 0.000 1.474 251 K HN -0.006 nan 8.250 nan 0.000 0.474 252 P HA -0.209 nan 4.420 nan 0.000 0.219 252 P C 1.144 178.466 177.300 0.037 0.000 1.146 252 P CA 1.147 64.278 63.100 0.050 0.000 0.808 252 P CB 0.242 31.969 31.700 0.045 0.000 0.779 253 S N -1.198 114.518 115.700 0.026 0.000 2.481 253 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 253 S C 1.675 176.288 174.600 0.021 0.000 0.996 253 S CA 0.756 58.967 58.200 0.018 0.000 0.942 253 S CB -1.402 61.802 63.200 0.008 0.000 0.768 253 S HN 0.125 nan 8.310 nan 0.000 0.520 254 L N 0.676 121.915 121.223 0.027 0.000 2.446 254 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 254 L C 1.400 178.285 176.870 0.026 0.000 1.116 254 L CA 0.616 55.471 54.840 0.026 0.000 0.844 254 L CB -0.219 41.858 42.059 0.029 0.000 0.970 254 L HN 0.243 nan 8.230 nan 0.000 0.457 255 D N -1.014 119.405 120.400 0.032 0.000 2.454 255 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 255 D C 0.856 177.178 176.300 0.036 0.000 1.088 255 D CA 0.151 54.172 54.000 0.034 0.000 0.855 255 D CB 0.629 41.454 40.800 0.041 0.000 1.025 255 D HN 0.018 nan 8.370 nan 0.000 0.502 256 M N 1.359 120.981 119.600 0.038 0.000 2.393 256 M HA -0.206 4.274 4.480 -0.000 0.000 0.201 256 M C -0.521 175.813 176.300 0.057 0.000 0.403 256 M CA 0.367 55.692 55.300 0.042 0.000 0.471 256 M CB -2.822 29.796 32.600 0.029 0.000 1.669 256 M HN 0.018 nan 8.290 nan 0.000 0.864 257 D N 0.933 121.375 120.400 0.069 0.000 2.316 257 D HA 0.258 4.898 4.640 -0.000 0.000 0.245 257 D C 1.205 177.579 176.300 0.122 0.000 1.171 257 D CA -0.034 54.021 54.000 0.090 0.000 0.856 257 D CB 0.810 41.668 40.800 0.096 0.000 1.090 257 D HN 0.178 nan 8.370 nan 0.000 0.476 258 Q N 1.979 121.855 119.800 0.127 0.000 2.425 258 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 258 Q C 0.036 176.148 176.000 0.187 0.000 0.933 258 Q CA 0.118 56.012 55.803 0.153 0.000 0.939 258 Q CB -0.167 28.641 28.738 0.118 0.000 1.044 258 Q HN 0.673 nan 8.270 nan 0.000 0.513 259 H N 0.604 119.716 119.070 0.071 0.000 2.815 259 H HA 0.211 4.766 4.556 -0.000 0.000 0.350 259 H C -0.573 174.833 175.328 0.130 0.000 1.080 259 H CA -0.083 55.964 56.048 -0.001 0.000 1.433 259 H CB 0.141 29.907 29.762 0.007 0.000 1.432 259 H HN -0.059 nan 8.280 nan 0.000 0.592 260 F N 1.707 121.195 119.950 -0.769 0.000 2.741 260 F HA 0.367 4.894 4.527 -0.000 0.000 0.313 260 F C -0.505 174.980 175.800 -0.525 0.000 1.153 260 F CA -1.190 56.464 58.000 -0.577 0.000 0.931 260 F CB 0.886 39.748 39.000 -0.230 0.000 1.335 260 F HN 0.421 nan 8.300 nan 0.000 0.460 261 N N -0.622 118.119 118.700 0.069 0.000 2.454 261 N HA 0.334 5.073 4.740 -0.000 0.000 0.177 261 N C 1.510 177.111 175.510 0.152 0.000 1.049 261 N CA 1.185 54.286 53.050 0.085 0.000 0.887 261 N CB 0.655 39.265 38.487 0.205 0.000 1.095 261 N HN 1.199 nan 8.380 nan 0.000 0.446 262 G N -0.172 108.772 108.800 0.239 0.000 2.205 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 262 G C 0.071 175.030 174.900 0.099 0.000 0.980 262 G CA 0.785 45.990 45.100 0.175 0.000 0.632 262 G HN 0.812 nan 8.290 nan 0.000 0.533 263 S N -1.735 114.022 115.700 0.095 0.000 2.552 263 S HA 0.630 5.100 4.470 -0.000 0.000 0.272 263 S C 0.464 175.107 174.600 0.072 0.000 1.150 263 S CA 0.164 58.402 58.200 0.064 0.000 0.849 263 S CB 1.249 64.485 63.200 0.061 0.000 1.113 263 S HN 1.138 nan 8.310 nan 0.000 0.458 264 I N 2.099 122.691 120.570 0.036 0.000 2.406 264 I HA 0.062 4.232 4.170 -0.000 0.000 0.249 264 I C 2.249 178.393 176.117 0.045 0.000 1.122 264 I CA 1.581 62.913 61.300 0.053 0.000 1.431 264 I CB -0.682 37.321 38.000 0.005 0.000 1.087 264 I HN 0.850 nan 8.210 nan 0.000 0.424 265 Q N 0.586 120.361 119.800 -0.042 0.000 2.045 265 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 265 Q C 2.300 178.107 176.000 -0.322 0.000 0.991 265 Q CA 2.135 57.808 55.803 -0.216 0.000 0.851 265 Q CB -1.272 27.387 28.738 -0.131 0.000 0.911 265 Q HN 0.588 nan 8.270 nan 0.000 0.418 266 G N -0.034 108.748 108.800 -0.031 0.000 2.476 266 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 266 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 266 G C 1.269 176.247 174.900 0.130 0.000 1.164 266 G CA 0.906 46.077 45.100 0.118 0.000 0.768 266 G HN 0.396 nan 8.290 nan 0.000 0.560 267 F N 1.636 121.582 119.950 -0.006 0.000 2.134 267 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 267 F C 2.572 178.368 175.800 -0.007 0.000 1.097 267 F CA 1.923 59.940 58.000 0.029 0.000 1.264 267 F CB -0.136 38.878 39.000 0.024 0.000 1.001 267 F HN 0.271 nan 8.300 nan 0.000 0.479 268 E N -0.992 119.127 120.200 -0.134 0.000 2.418 268 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 268 E C 0.102 176.580 176.600 -0.204 0.000 1.026 268 E CA 0.126 56.378 56.400 -0.246 0.000 0.862 268 E CB -0.160 29.424 29.700 -0.195 0.000 0.799 268 E HN 0.340 nan 8.360 nan 0.000 0.518 269 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 269 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 269 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 269 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 269 Y HN 0.000 nan 8.280 nan 0.000 0.758