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 1eiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.464 174.600 -0.227 0.000 1.055 1 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 1 S CB 0.000 63.095 63.200 -0.174 0.000 0.593 2 I N 3.928 124.324 120.570 -0.290 0.000 2.618 2 I HA 0.152 4.321 4.170 -0.000 0.000 0.284 2 I C 1.400 177.318 176.117 -0.331 0.000 1.146 2 I CA 0.728 61.850 61.300 -0.297 0.000 1.425 2 I CB 0.657 38.459 38.000 -0.329 0.000 1.383 2 I HN 0.394 nan 8.210 nan 0.000 0.562 3 E N 6.218 126.269 120.200 -0.248 0.000 2.140 3 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 3 E C 0.482 176.973 176.600 -0.182 0.000 0.973 3 E CA 0.571 56.848 56.400 -0.204 0.000 0.829 3 E CB 0.452 30.059 29.700 -0.156 0.000 0.781 3 E HN 0.662 nan 8.360 nan 0.000 0.466 4 R N -0.699 119.705 120.500 -0.160 0.000 2.765 4 R HA 0.291 4.631 4.340 -0.000 0.000 0.277 4 R C -1.448 174.836 176.300 -0.026 0.000 1.028 4 R CA -0.803 55.248 56.100 -0.081 0.000 0.860 4 R CB 0.274 30.541 30.300 -0.056 0.000 1.270 4 R HN -0.016 nan 8.270 nan 0.000 0.484 5 L N 1.860 123.116 121.223 0.055 0.000 2.283 5 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 5 L C 0.740 177.644 176.870 0.057 0.000 1.073 5 L CA 0.640 55.540 54.840 0.099 0.000 0.822 5 L CB 1.330 43.501 42.059 0.186 0.000 1.186 5 L HN 0.915 nan 8.230 nan 0.000 0.436 6 G N 4.609 113.433 108.800 0.040 0.000 2.545 6 G HA2 0.091 4.051 3.960 -0.000 0.000 0.212 6 G HA3 0.091 4.051 3.960 -0.000 0.000 0.212 6 G C -0.340 174.576 174.900 0.027 0.000 1.144 6 G CA 0.834 45.986 45.100 0.088 0.000 0.813 6 G HN 0.681 nan 8.290 nan 0.000 0.531 7 Y N -2.008 118.276 120.300 -0.027 0.000 2.656 7 Y HA 0.743 5.293 4.550 -0.000 0.000 0.334 7 Y C -1.635 174.223 175.900 -0.070 0.000 1.179 7 Y CA -2.438 55.551 58.100 -0.185 0.000 1.050 7 Y CB 0.792 38.848 38.460 -0.673 0.000 1.308 7 Y HN -0.080 nan 8.280 nan 0.000 0.456 8 L N 1.609 122.950 121.223 0.198 0.000 2.422 8 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 8 L C -0.199 176.507 176.870 -0.274 0.000 0.984 8 L CA -1.118 53.632 54.840 -0.149 0.000 0.819 8 L CB 2.699 44.545 42.059 -0.356 0.000 1.330 8 L HN 1.069 nan 8.230 nan 0.000 0.410 9 G N 1.295 109.526 108.800 -0.950 0.000 2.530 9 G HA2 0.730 4.690 3.960 -0.000 0.000 0.316 9 G HA3 0.730 4.690 3.960 -0.000 0.000 0.316 9 G C -1.525 172.725 174.900 -1.083 0.000 1.298 9 G CA -0.240 44.177 45.100 -1.138 0.000 0.948 9 G HN 0.241 nan 8.290 nan 0.000 0.486 10 F N 1.022 120.664 119.950 -0.513 0.000 2.492 10 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 10 F C 0.537 176.091 175.800 -0.410 0.000 1.079 10 F CA -0.728 56.956 58.000 -0.527 0.000 0.967 10 F CB 2.789 41.287 39.000 -0.836 0.000 1.169 10 F HN 0.582 nan 8.300 nan 0.000 0.472 11 A N 2.955 125.688 122.820 -0.145 0.000 2.293 11 A HA 0.735 5.055 4.320 -0.000 0.000 0.312 11 A C -1.028 176.474 177.584 -0.135 0.000 1.309 11 A CA -0.583 51.388 52.037 -0.111 0.000 0.839 11 A CB 0.464 19.432 19.000 -0.054 0.000 1.155 11 A HN 0.769 nan 8.150 nan 0.000 0.501 12 V N 0.629 120.433 119.914 -0.182 0.000 3.001 12 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 12 V C 0.618 176.691 176.094 -0.035 0.000 1.099 12 V CA -0.825 61.382 62.300 -0.155 0.000 0.989 12 V CB 1.824 33.385 31.823 -0.436 0.000 1.040 12 V HN 0.715 nan 8.190 nan 0.000 0.434 13 K N 0.224 120.642 120.400 0.030 0.000 2.228 13 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 13 K C 0.247 176.890 176.600 0.071 0.000 1.051 13 K CA 1.315 57.630 56.287 0.046 0.000 0.960 13 K CB 0.125 32.655 32.500 0.050 0.000 0.743 13 K HN 0.828 nan 8.250 nan 0.000 0.458 14 D N 0.060 120.537 120.400 0.130 0.000 2.408 14 D HA 0.083 4.723 4.640 -0.000 0.000 0.261 14 D C 0.602 177.036 176.300 0.223 0.000 1.190 14 D CA -0.202 53.886 54.000 0.148 0.000 0.910 14 D CB 1.196 42.075 40.800 0.132 0.000 1.097 14 D HN -0.264 nan 8.370 nan 0.000 0.522 15 V N 4.285 124.291 119.914 0.154 0.000 2.358 15 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 15 V C -0.843 175.388 176.094 0.227 0.000 1.047 15 V CA 1.234 63.644 62.300 0.182 0.000 1.035 15 V CB -1.086 30.805 31.823 0.113 0.000 0.658 15 V HN 0.445 nan 8.190 nan 0.000 0.452 16 P HA -0.106 nan 4.420 nan 0.000 0.218 16 P C 1.632 179.042 177.300 0.183 0.000 1.149 16 P CA 1.837 65.033 63.100 0.159 0.000 0.817 16 P CB -0.090 31.670 31.700 0.099 0.000 0.785 17 A N -1.819 121.100 122.820 0.165 0.000 1.897 17 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 17 A C 2.056 179.734 177.584 0.157 0.000 1.181 17 A CA 1.046 53.154 52.037 0.118 0.000 0.620 17 A CB -1.752 17.274 19.000 0.043 0.000 0.821 17 A HN 0.181 nan 8.150 nan 0.000 0.443 18 W N 0.151 121.496 121.300 0.074 0.000 2.388 18 W HA -0.053 4.607 4.660 -0.000 0.000 0.294 18 W C 1.959 178.532 176.519 0.090 0.000 1.212 18 W CA 1.476 58.869 57.345 0.081 0.000 1.271 18 W CB -0.178 29.283 29.460 0.002 0.000 1.126 18 W HN 0.579 nan 8.180 nan 0.000 0.535 19 D N -1.670 118.936 120.400 0.342 0.000 2.097 19 D HA -0.290 4.349 4.640 -0.000 0.000 0.195 19 D C 1.934 178.363 176.300 0.216 0.000 0.989 19 D CA 1.888 56.063 54.000 0.293 0.000 0.827 19 D CB -0.222 40.794 40.800 0.361 0.000 0.966 19 D HN 0.213 nan 8.370 nan 0.000 0.456 20 H N -1.434 117.720 119.070 0.140 0.000 2.357 20 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 20 H C 1.762 177.133 175.328 0.071 0.000 1.082 20 H CA 1.762 57.867 56.048 0.095 0.000 1.342 20 H CB -0.440 29.368 29.762 0.077 0.000 1.389 20 H HN 0.252 nan 8.280 nan 0.000 0.511 21 F N 0.837 120.780 119.950 -0.012 0.000 2.046 21 F HA -0.184 4.342 4.527 -0.000 0.000 0.297 21 F C 1.937 177.642 175.800 -0.158 0.000 1.123 21 F CA 1.680 59.596 58.000 -0.140 0.000 1.199 21 F CB -0.651 38.157 39.000 -0.320 0.000 0.972 21 F HN 0.181 nan 8.300 nan 0.000 0.474 22 L N -0.053 120.997 121.223 -0.288 0.000 2.201 22 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 22 L C 2.381 179.126 176.870 -0.208 0.000 1.105 22 L CA 1.689 56.304 54.840 -0.374 0.000 0.775 22 L CB -1.065 40.741 42.059 -0.422 0.000 0.913 22 L HN 0.447 nan 8.230 nan 0.000 0.440 23 T N -3.839 110.639 114.554 -0.127 0.000 2.914 23 T HA -0.024 4.326 4.350 -0.000 0.000 0.240 23 T C 1.901 176.530 174.700 -0.119 0.000 1.025 23 T CA 0.055 62.136 62.100 -0.031 0.000 1.198 23 T CB -0.120 68.783 68.868 0.058 0.000 0.892 23 T HN -0.154 nan 8.240 nan 0.000 0.417 24 K N 1.521 121.761 120.400 -0.266 0.000 2.097 24 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 24 K C 2.612 179.061 176.600 -0.252 0.000 1.049 24 K CA 1.291 57.382 56.287 -0.327 0.000 0.933 24 K CB -0.653 31.426 32.500 -0.702 0.000 0.717 24 K HN 0.389 nan 8.250 nan 0.000 0.442 25 S N -0.789 114.740 115.700 -0.284 0.000 2.339 25 S HA 0.003 4.473 4.470 -0.000 0.000 0.213 25 S C 1.942 176.410 174.600 -0.220 0.000 1.033 25 S CA 0.773 58.836 58.200 -0.229 0.000 0.950 25 S CB -0.140 62.926 63.200 -0.224 0.000 0.893 25 S HN -0.015 nan 8.310 nan 0.000 0.492 26 V N 0.847 120.582 119.914 -0.299 0.000 2.358 26 V HA 0.094 4.213 4.120 -0.000 0.000 0.246 26 V C 1.928 178.153 176.094 0.218 0.000 1.047 26 V CA 1.530 63.784 62.300 -0.076 0.000 1.035 26 V CB -1.131 30.575 31.823 -0.195 0.000 0.658 26 V HN 0.735 nan 8.190 nan 0.000 0.452 27 G N -0.755 108.120 108.800 0.126 0.000 2.184 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 27 G C 0.078 175.186 174.900 0.346 0.000 0.995 27 G CA -0.024 45.219 45.100 0.240 0.000 0.651 27 G HN 0.379 nan 8.290 nan 0.000 0.511 28 L N 0.820 122.210 121.223 0.279 0.000 2.482 28 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 28 L C 1.279 178.341 176.870 0.320 0.000 1.228 28 L CA -0.009 55.035 54.840 0.340 0.000 0.827 28 L CB 0.758 42.945 42.059 0.213 0.000 1.099 28 L HN 0.407 nan 8.230 nan 0.000 0.494 29 M N 2.311 122.146 119.600 0.393 0.000 2.157 29 M HA 0.426 4.906 4.480 -0.000 0.000 0.354 29 M C -0.171 176.263 176.300 0.224 0.000 1.170 29 M CA -0.488 54.929 55.300 0.195 0.000 1.060 29 M CB 1.304 33.937 32.600 0.056 0.000 1.615 29 M HN 0.667 nan 8.290 nan 0.000 0.460 30 A N 4.423 127.331 122.820 0.147 0.000 2.492 30 A HA 0.537 4.857 4.320 -0.000 0.000 0.254 30 A C 0.294 177.842 177.584 -0.060 0.000 1.091 30 A CA 0.100 52.145 52.037 0.012 0.000 0.768 30 A CB -0.186 18.831 19.000 0.028 0.000 1.028 30 A HN 1.052 nan 8.150 nan 0.000 0.498 31 A N 3.174 125.898 122.820 -0.160 0.000 2.956 31 A HA 0.606 4.925 4.320 -0.000 0.000 0.294 31 A C 1.109 178.616 177.584 -0.128 0.000 0.993 31 A CA 0.627 52.612 52.037 -0.087 0.000 1.032 31 A CB -0.925 18.074 19.000 -0.003 0.000 1.129 31 A HN 2.818 nan 8.150 nan 0.000 0.505 32 G N 0.510 109.222 108.800 -0.146 0.000 2.539 32 G HA2 0.085 4.045 3.960 -0.000 0.000 0.256 32 G HA3 0.085 4.045 3.960 -0.000 0.000 0.256 32 G C 0.239 175.030 174.900 -0.181 0.000 1.233 32 G CA 0.418 45.439 45.100 -0.132 0.000 0.936 32 G HN 2.239 nan 8.290 nan 0.000 0.571 33 S N -1.492 114.115 115.700 -0.155 0.000 2.607 33 S HA 0.931 5.401 4.470 -0.000 0.000 0.273 33 S C -0.488 173.998 174.600 -0.190 0.000 1.148 33 S CA 0.396 58.489 58.200 -0.177 0.000 0.833 33 S CB 1.891 65.015 63.200 -0.128 0.000 1.130 33 S HN 2.578 nan 8.310 nan 0.000 0.470 34 A N 0.802 123.484 122.820 -0.230 0.000 2.522 34 A HA 0.848 5.167 4.320 -0.000 0.000 0.285 34 A C 0.834 178.299 177.584 -0.199 0.000 1.198 34 A CA 0.047 51.938 52.037 -0.243 0.000 0.742 34 A CB -0.028 18.740 19.000 -0.387 0.000 1.176 34 A HN 2.661 nan 8.150 nan 0.000 0.444 35 G N 2.293 111.008 108.800 -0.141 0.000 2.531 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.274 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.274 35 G C 0.403 175.245 174.900 -0.096 0.000 1.159 35 G CA 0.568 45.601 45.100 -0.112 0.000 0.969 35 G HN 1.316 nan 8.290 nan 0.000 0.554 36 D N 1.460 121.809 120.400 -0.085 0.000 2.358 36 D HA 0.484 5.123 4.640 -0.000 0.000 0.224 36 D C 0.780 177.040 176.300 -0.067 0.000 1.123 36 D CA 0.702 54.664 54.000 -0.063 0.000 0.833 36 D CB 0.239 41.012 40.800 -0.044 0.000 0.946 36 D HN 1.025 nan 8.370 nan 0.000 0.505 37 A N 0.674 123.431 122.820 -0.105 0.000 2.288 37 A HA 0.631 4.951 4.320 -0.000 0.000 0.320 37 A C 0.067 177.570 177.584 -0.136 0.000 1.217 37 A CA -0.652 51.318 52.037 -0.111 0.000 0.840 37 A CB 1.294 20.194 19.000 -0.166 0.000 1.179 37 A HN 0.287 nan 8.150 nan 0.000 0.504 38 A N 2.924 125.703 122.820 -0.070 0.000 2.328 38 A HA 0.632 4.952 4.320 -0.000 0.000 0.284 38 A C -0.175 177.255 177.584 -0.257 0.000 1.160 38 A CA -0.264 51.688 52.037 -0.141 0.000 0.818 38 A CB 0.016 19.016 19.000 -0.000 0.000 1.087 38 A HN 0.829 nan 8.150 nan 0.000 0.504 39 L N 1.881 122.842 121.223 -0.436 0.000 2.334 39 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 39 L C -1.105 175.408 176.870 -0.595 0.000 1.036 39 L CA -0.578 54.057 54.840 -0.341 0.000 0.807 39 L CB 1.189 43.111 42.059 -0.228 0.000 1.231 39 L HN 0.722 nan 8.230 nan 0.000 0.438 40 Y N 0.784 121.188 120.300 0.173 0.000 2.477 40 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 40 Y C -0.220 175.795 175.900 0.192 0.000 0.981 40 Y CA -0.863 57.341 58.100 0.173 0.000 1.033 40 Y CB 2.004 40.565 38.460 0.168 0.000 1.245 40 Y HN 0.422 nan 8.280 nan 0.000 0.455 41 R N 0.677 121.369 120.500 0.319 0.000 2.732 41 R HA 0.813 5.153 4.340 -0.000 0.000 0.278 41 R C -0.133 176.308 176.300 0.235 0.000 0.976 41 R CA -0.572 55.679 56.100 0.251 0.000 0.963 41 R CB 1.759 32.227 30.300 0.281 0.000 1.150 41 R HN 0.854 nan 8.270 nan 0.000 0.478 42 A N 0.717 123.454 122.820 -0.138 0.000 2.548 42 A HA 0.163 4.483 4.320 -0.000 0.000 0.236 42 A C -0.334 176.636 177.584 -1.024 0.000 1.246 42 A CA 0.244 51.938 52.037 -0.571 0.000 0.993 42 A CB 0.239 18.925 19.000 -0.524 0.000 1.209 42 A HN 0.811 nan 8.150 nan 0.000 0.570 43 D N -2.641 117.365 120.400 -0.658 0.000 4.052 43 D HA -0.012 4.628 4.640 -0.000 0.000 0.347 43 D C 0.888 177.048 176.300 -0.233 0.000 1.574 43 D CA 0.358 54.071 54.000 -0.480 0.000 0.972 43 D CB -0.605 40.020 40.800 -0.291 0.000 1.472 43 D HN -0.128 nan 8.370 nan 0.000 0.623 44 Q N -0.125 119.504 119.800 -0.284 0.000 2.436 44 Q HA 0.005 4.344 4.340 -0.000 0.000 0.209 44 Q C 0.046 175.848 176.000 -0.329 0.000 0.965 44 Q CA 0.578 56.101 55.803 -0.467 0.000 0.910 44 Q CB -0.075 28.039 28.738 -1.040 0.000 0.980 44 Q HN 0.227 nan 8.270 nan 0.000 0.491 45 R N 0.749 121.128 120.500 -0.202 0.000 2.643 45 R HA 0.238 4.578 4.340 -0.000 0.000 0.270 45 R C 1.217 177.473 176.300 -0.072 0.000 1.061 45 R CA 0.666 56.684 56.100 -0.136 0.000 1.107 45 R CB 0.235 30.441 30.300 -0.156 0.000 0.999 45 R HN 0.299 nan 8.270 nan 0.000 0.460 46 A N 3.771 126.581 122.820 -0.015 0.000 2.024 46 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 46 A C 0.347 178.063 177.584 0.220 0.000 1.164 46 A CA 1.469 53.562 52.037 0.094 0.000 0.643 46 A CB -0.220 18.875 19.000 0.157 0.000 0.806 46 A HN 0.762 nan 8.150 nan 0.000 0.451 47 W N -4.208 117.063 121.300 -0.049 0.000 3.153 47 W HA 0.668 5.328 4.660 -0.000 0.000 0.316 47 W C -0.606 175.907 176.519 -0.009 0.000 1.255 47 W CA -0.757 56.566 57.345 -0.037 0.000 1.192 47 W CB 0.519 29.931 29.460 -0.078 0.000 1.400 47 W HN -0.182 nan 8.180 nan 0.000 0.568 48 R N 0.939 121.507 120.500 0.113 0.000 2.444 48 R HA 0.439 4.779 4.340 -0.000 0.000 0.201 48 R C 0.013 176.413 176.300 0.167 0.000 0.861 48 R CA 0.243 56.310 56.100 -0.055 0.000 1.034 48 R CB 0.978 31.261 30.300 -0.028 0.000 1.347 48 R HN 0.513 nan 8.270 nan 0.000 0.659 49 I N 0.912 121.735 120.570 0.423 0.000 2.533 49 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 49 I C -0.873 175.576 176.117 0.553 0.000 1.056 49 I CA -0.951 60.617 61.300 0.448 0.000 1.057 49 I CB 2.256 40.441 38.000 0.310 0.000 1.240 49 I HN -0.054 nan 8.210 nan 0.000 0.423 50 A N 6.106 129.160 122.820 0.389 0.000 2.350 50 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 50 A C -1.118 176.538 177.584 0.121 0.000 1.118 50 A CA -0.512 51.613 52.037 0.147 0.000 0.783 50 A CB 1.693 20.592 19.000 -0.169 0.000 1.236 50 A HN 0.409 nan 8.150 nan 0.000 0.457 51 V N 3.524 123.517 119.914 0.132 0.000 2.482 51 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 51 V C -0.332 175.762 176.094 -0.000 0.000 1.026 51 V CA -0.475 61.845 62.300 0.033 0.000 0.856 51 V CB 1.366 33.255 31.823 0.110 0.000 1.001 51 V HN 1.067 nan 8.190 nan 0.000 0.424 52 Q N 5.913 125.679 119.800 -0.057 0.000 2.433 52 Q HA 0.681 5.021 4.340 -0.000 0.000 0.279 52 Q C -2.976 172.994 176.000 -0.051 0.000 1.105 52 Q CA -2.366 53.413 55.803 -0.039 0.000 0.815 52 Q CB 3.102 31.824 28.738 -0.027 0.000 1.403 52 Q HN 0.410 nan 8.270 nan 0.000 0.435 53 P HA 0.346 nan 4.420 nan 0.000 0.275 53 P C -0.473 176.813 177.300 -0.023 0.000 1.227 53 P CA 0.325 63.412 63.100 -0.021 0.000 0.781 53 P CB 0.908 32.605 31.700 -0.006 0.000 0.906 54 G N 1.648 110.435 108.800 -0.021 0.000 2.473 54 G HA2 0.101 4.061 3.960 -0.000 0.000 0.298 54 G HA3 0.101 4.061 3.960 -0.000 0.000 0.298 54 G C 0.110 175.006 174.900 -0.006 0.000 1.575 54 G CA -0.399 44.693 45.100 -0.014 0.000 0.846 54 G HN 0.262 nan 8.290 nan 0.000 0.585 55 E N 0.402 120.604 120.200 0.002 0.000 2.347 55 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 55 E C 2.481 179.090 176.600 0.014 0.000 1.008 55 E CA 0.093 56.499 56.400 0.010 0.000 0.852 55 E CB 0.125 29.831 29.700 0.011 0.000 0.783 55 E HN 0.362 nan 8.360 nan 0.000 0.505 56 L N 1.405 122.634 121.223 0.009 0.000 2.042 56 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 56 L C 0.292 177.179 176.870 0.028 0.000 1.076 56 L CA 1.435 56.284 54.840 0.015 0.000 0.749 56 L CB -0.490 41.571 42.059 0.005 0.000 0.893 56 L HN 0.072 nan 8.230 nan 0.000 0.432 57 D N 0.206 120.619 120.400 0.021 0.000 2.686 57 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 57 D C -0.140 176.214 176.300 0.091 0.000 1.160 57 D CA 0.992 55.023 54.000 0.052 0.000 0.645 57 D CB -0.582 40.262 40.800 0.074 0.000 1.039 57 D HN 0.498 nan 8.370 nan 0.000 0.423 58 D N -1.203 119.243 120.400 0.076 0.000 2.759 58 D HA 0.341 4.981 4.640 -0.000 0.000 0.321 58 D C -0.998 175.348 176.300 0.077 0.000 1.267 58 D CA -0.709 53.361 54.000 0.117 0.000 0.933 58 D CB 0.830 41.665 40.800 0.060 0.000 1.431 58 D HN 0.011 nan 8.370 nan 0.000 0.504 59 L N 1.350 122.543 121.223 -0.049 0.000 2.410 59 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 59 L C 0.910 177.574 176.870 -0.344 0.000 1.144 59 L CA 0.380 54.934 54.840 -0.476 0.000 0.863 59 L CB 0.701 42.417 42.059 -0.572 0.000 1.140 59 L HN 0.507 nan 8.230 nan 0.000 0.463 60 A N 5.309 127.872 122.820 -0.429 0.000 1.984 60 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 60 A C -0.090 177.493 177.584 -0.002 0.000 1.173 60 A CA 1.339 53.279 52.037 -0.162 0.000 0.673 60 A CB -0.289 18.675 19.000 -0.061 0.000 0.830 60 A HN 0.866 nan 8.150 nan 0.000 0.453 61 Y N -5.159 115.035 120.300 -0.177 0.000 2.702 61 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 61 Y C -0.808 175.040 175.900 -0.087 0.000 1.203 61 Y CA -1.391 56.666 58.100 -0.071 0.000 1.072 61 Y CB 0.471 38.952 38.460 0.035 0.000 1.327 61 Y HN 0.313 nan 8.280 nan 0.000 0.456 62 A N 0.815 123.727 122.820 0.153 0.000 2.374 62 A HA 0.782 5.102 4.320 -0.000 0.000 0.305 62 A C -0.436 177.192 177.584 0.074 0.000 1.053 62 A CA -0.463 51.611 52.037 0.063 0.000 0.726 62 A CB 1.055 20.096 19.000 0.068 0.000 1.229 62 A HN 1.605 nan 8.150 nan 0.000 0.431 63 G N 1.523 110.130 108.800 -0.323 0.000 2.329 63 G HA2 0.541 4.501 3.960 -0.000 0.000 0.309 63 G HA3 0.541 4.501 3.960 -0.000 0.000 0.309 63 G C -0.516 174.291 174.900 -0.155 0.000 1.110 63 G CA -0.359 44.305 45.100 -0.725 0.000 0.923 63 G HN 0.656 nan 8.290 nan 0.000 0.430 64 L N 2.299 123.542 121.223 0.032 0.000 2.265 64 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 64 L C 0.402 177.085 176.870 -0.311 0.000 1.033 64 L CA -0.611 54.216 54.840 -0.021 0.000 0.814 64 L CB 1.771 43.878 42.059 0.080 0.000 1.203 64 L HN 0.541 nan 8.230 nan 0.000 0.423 65 E N 3.202 123.119 120.200 -0.472 0.000 2.249 65 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 65 E C -0.929 175.432 176.600 -0.399 0.000 1.016 65 E CA -0.686 55.249 56.400 -0.774 0.000 0.830 65 E CB 1.760 31.074 29.700 -0.643 0.000 1.081 65 E HN 0.427 nan 8.360 nan 0.000 0.395 66 V N 1.086 120.795 119.914 -0.341 0.000 3.019 66 V HA 0.370 4.490 4.120 -0.000 0.000 0.317 66 V C 0.215 176.243 176.094 -0.110 0.000 1.094 66 V CA -0.703 61.484 62.300 -0.187 0.000 1.000 66 V CB 1.853 33.585 31.823 -0.151 0.000 1.060 66 V HN 0.670 nan 8.190 nan 0.000 0.443 67 D N 1.161 121.514 120.400 -0.077 0.000 2.347 67 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 67 D C 0.079 176.396 176.300 0.028 0.000 0.985 67 D CA 1.503 55.489 54.000 -0.023 0.000 0.879 67 D CB 0.156 40.934 40.800 -0.037 0.000 0.919 67 D HN 1.005 nan 8.370 nan 0.000 0.526 68 D N -2.677 117.703 120.400 -0.033 0.000 2.738 68 D HA 0.385 5.025 4.640 -0.000 0.000 0.308 68 D C 0.535 176.455 176.300 -0.633 0.000 1.311 68 D CA -0.537 53.388 54.000 -0.125 0.000 0.799 68 D CB 0.481 41.224 40.800 -0.096 0.000 1.332 68 D HN -0.194 nan 8.370 nan 0.000 0.441 69 A N 0.054 122.296 122.820 -0.963 0.000 1.902 69 A HA 0.171 4.490 4.320 -0.000 0.000 0.217 69 A C 2.196 179.489 177.584 -0.485 0.000 1.181 69 A CA 2.625 53.999 52.037 -1.106 0.000 0.623 69 A CB -1.422 17.214 19.000 -0.606 0.000 0.818 69 A HN 0.768 nan 8.150 nan 0.000 0.443 70 A N -0.043 122.599 122.820 -0.296 0.000 1.877 70 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 70 A C 2.527 180.005 177.584 -0.177 0.000 1.186 70 A CA 2.209 54.137 52.037 -0.181 0.000 0.620 70 A CB -1.135 17.790 19.000 -0.125 0.000 0.822 70 A HN 1.143 nan 8.150 nan 0.000 0.443 71 A N -0.768 121.937 122.820 -0.192 0.000 1.940 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 71 A C 2.136 179.621 177.584 -0.166 0.000 1.176 71 A CA 1.805 53.745 52.037 -0.162 0.000 0.631 71 A CB -0.559 18.350 19.000 -0.150 0.000 0.814 71 A HN 0.631 nan 8.150 nan 0.000 0.446 72 L N -0.652 120.448 121.223 -0.205 0.000 2.156 72 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 72 L C 2.107 178.905 176.870 -0.120 0.000 1.095 72 L CA 1.783 56.538 54.840 -0.143 0.000 0.770 72 L CB -0.337 41.656 42.059 -0.110 0.000 0.914 72 L HN 0.277 nan 8.230 nan 0.000 0.439 73 E N -0.361 119.765 120.200 -0.123 0.000 2.152 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 73 E C 2.363 178.909 176.600 -0.089 0.000 0.983 73 E CA 0.743 57.095 56.400 -0.079 0.000 0.818 73 E CB -0.164 29.495 29.700 -0.069 0.000 0.758 73 E HN 0.434 nan 8.360 nan 0.000 0.467 74 R N -0.365 120.070 120.500 -0.107 0.000 2.115 74 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 74 R C 2.142 178.362 176.300 -0.132 0.000 1.100 74 R CA 0.841 56.878 56.100 -0.106 0.000 0.980 74 R CB 0.029 30.266 30.300 -0.105 0.000 0.875 74 R HN 0.068 nan 8.270 nan 0.000 0.445 75 M N -0.527 118.978 119.600 -0.159 0.000 2.156 75 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 75 M C 2.276 178.404 176.300 -0.287 0.000 1.067 75 M CA 1.429 56.607 55.300 -0.204 0.000 1.131 75 M CB -0.943 31.540 32.600 -0.194 0.000 1.368 75 M HN 0.176 nan 8.290 nan 0.000 0.416 76 A N 0.244 122.888 122.820 -0.293 0.000 1.933 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 76 A C 1.883 179.337 177.584 -0.217 0.000 1.175 76 A CA 1.948 53.729 52.037 -0.427 0.000 0.628 76 A CB -0.704 18.220 19.000 -0.127 0.000 0.814 76 A HN 0.401 nan 8.150 nan 0.000 0.444 77 D N -0.366 119.966 120.400 -0.113 0.000 2.144 77 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 77 D C 1.950 178.205 176.300 -0.074 0.000 0.978 77 D CA 1.225 55.193 54.000 -0.053 0.000 0.833 77 D CB -0.200 40.571 40.800 -0.048 0.000 0.961 77 D HN 0.487 nan 8.370 nan 0.000 0.470 78 K N 0.175 120.500 120.400 -0.125 0.000 2.025 78 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 78 K C 2.303 178.827 176.600 -0.126 0.000 1.049 78 K CA 0.547 56.758 56.287 -0.126 0.000 0.933 78 K CB -0.115 32.291 32.500 -0.158 0.000 0.714 78 K HN 0.108 nan 8.250 nan 0.000 0.438 79 L N 0.491 121.596 121.223 -0.196 0.000 2.012 79 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 79 L C 2.726 179.609 176.870 0.022 0.000 1.073 79 L CA 1.327 56.076 54.840 -0.151 0.000 0.748 79 L CB -0.466 41.343 42.059 -0.417 0.000 0.891 79 L HN 0.216 nan 8.230 nan 0.000 0.431 80 R N 0.103 120.651 120.500 0.079 0.000 2.094 80 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 80 R C 2.378 178.720 176.300 0.069 0.000 1.137 80 R CA 2.015 58.212 56.100 0.162 0.000 0.943 80 R CB -0.153 30.243 30.300 0.159 0.000 0.850 80 R HN 0.364 nan 8.270 nan 0.000 0.433 81 Q N -0.754 119.059 119.800 0.022 0.000 2.084 81 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 81 Q C 1.910 177.911 176.000 0.002 0.000 0.978 81 Q CA 1.815 57.621 55.803 0.004 0.000 0.844 81 Q CB -0.043 28.685 28.738 -0.017 0.000 0.898 81 Q HN 0.463 nan 8.270 nan 0.000 0.426 82 A N -0.303 122.513 122.820 -0.007 0.000 2.209 82 A HA 0.216 4.536 4.320 -0.000 0.000 0.212 82 A C 1.489 179.086 177.584 0.023 0.000 1.158 82 A CA 0.834 52.868 52.037 -0.005 0.000 0.742 82 A CB -0.580 18.401 19.000 -0.031 0.000 0.790 82 A HN 0.481 nan 8.150 nan 0.000 0.472 83 G N -1.400 107.425 108.800 0.041 0.000 2.147 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 83 G C 0.077 175.020 174.900 0.073 0.000 1.005 83 G CA 0.196 45.327 45.100 0.051 0.000 0.713 83 G HN 0.825 nan 8.290 nan 0.000 0.515 84 V N 0.939 120.917 119.914 0.106 0.000 2.432 84 V HA 0.663 4.783 4.120 -0.000 0.000 0.271 84 V C 1.054 177.287 176.094 0.232 0.000 1.046 84 V CA -0.295 62.090 62.300 0.142 0.000 0.945 84 V CB 1.148 33.066 31.823 0.158 0.000 0.992 84 V HN 1.072 nan 8.190 nan 0.000 0.471 85 A N 6.474 129.391 122.820 0.161 0.000 2.440 85 A HA 0.731 5.051 4.320 -0.000 0.000 0.251 85 A C -0.480 177.261 177.584 0.262 0.000 1.089 85 A CA 0.026 52.149 52.037 0.143 0.000 0.779 85 A CB -0.112 18.913 19.000 0.041 0.000 1.022 85 A HN 1.131 nan 8.150 nan 0.000 0.492 86 F N -0.791 119.167 119.950 0.013 0.000 2.713 86 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 86 F C -0.603 175.208 175.800 0.018 0.000 1.141 86 F CA -0.711 57.302 58.000 0.022 0.000 0.939 86 F CB 1.297 40.316 39.000 0.031 0.000 1.325 86 F HN 0.397 nan 8.300 nan 0.000 0.453 87 T N 1.095 115.702 114.554 0.087 0.000 2.893 87 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 87 T C -0.936 173.843 174.700 0.132 0.000 1.027 87 T CA -0.770 61.316 62.100 -0.025 0.000 0.988 87 T CB 1.944 70.803 68.868 -0.015 0.000 1.043 87 T HN 0.751 nan 8.240 nan 0.000 0.461 88 R N 1.014 121.566 120.500 0.087 0.000 2.340 88 R HA 0.492 4.832 4.340 -0.000 0.000 0.300 88 R C 0.810 177.164 176.300 0.090 0.000 1.069 88 R CA -0.228 55.955 56.100 0.138 0.000 0.984 88 R CB 0.478 30.846 30.300 0.114 0.000 1.003 88 R HN 0.830 nan 8.270 nan 0.000 0.459 89 G N 3.136 111.998 108.800 0.103 0.000 2.365 89 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.249 89 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.249 89 G C -0.299 174.631 174.900 0.049 0.000 1.288 89 G CA -0.599 44.541 45.100 0.066 0.000 0.887 89 G HN 0.759 nan 8.290 nan 0.000 0.524 90 D N 1.216 121.631 120.400 0.024 0.000 2.393 90 D HA 0.045 4.684 4.640 -0.000 0.000 0.246 90 D C 1.299 177.607 176.300 0.013 0.000 1.275 90 D CA -0.580 53.430 54.000 0.016 0.000 0.979 90 D CB 0.612 41.413 40.800 0.002 0.000 1.101 90 D HN 0.331 nan 8.370 nan 0.000 0.505 91 E N -0.077 120.129 120.200 0.010 0.000 2.097 91 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 91 E C 1.985 178.581 176.600 -0.007 0.000 1.000 91 E CA 2.150 58.554 56.400 0.006 0.000 0.804 91 E CB -0.800 28.902 29.700 0.005 0.000 0.740 91 E HN 0.533 nan 8.360 nan 0.000 0.454 92 A N 0.205 123.016 122.820 -0.015 0.000 1.908 92 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 92 A C 2.215 179.774 177.584 -0.042 0.000 1.181 92 A CA 1.635 53.654 52.037 -0.030 0.000 0.627 92 A CB -0.799 18.181 19.000 -0.033 0.000 0.818 92 A HN 0.379 nan 8.150 nan 0.000 0.445 93 L N -0.751 120.451 121.223 -0.036 0.000 2.093 93 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 93 L C 2.479 179.329 176.870 -0.035 0.000 1.085 93 L CA 1.851 56.661 54.840 -0.050 0.000 0.755 93 L CB -0.472 41.565 42.059 -0.036 0.000 0.904 93 L HN 0.429 nan 8.230 nan 0.000 0.435 94 M N -1.510 118.086 119.600 -0.008 0.000 2.117 94 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 94 M C 2.203 178.496 176.300 -0.012 0.000 1.065 94 M CA 1.460 56.763 55.300 0.005 0.000 1.114 94 M CB -0.367 32.243 32.600 0.017 0.000 1.361 94 M HN 0.292 nan 8.290 nan 0.000 0.408 95 Q N 0.113 119.899 119.800 -0.023 0.000 2.046 95 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 95 Q C 1.949 177.915 176.000 -0.057 0.000 0.975 95 Q CA 1.688 57.472 55.803 -0.031 0.000 0.836 95 Q CB -0.531 28.188 28.738 -0.032 0.000 0.896 95 Q HN 0.536 nan 8.270 nan 0.000 0.428 96 Q N 0.584 120.332 119.800 -0.087 0.000 2.096 96 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 96 Q C 1.685 177.569 176.000 -0.194 0.000 0.982 96 Q CA 1.534 57.245 55.803 -0.152 0.000 0.850 96 Q CB 0.057 28.697 28.738 -0.164 0.000 0.901 96 Q HN 0.096 nan 8.270 nan 0.000 0.422 97 R N 0.436 120.872 120.500 -0.107 0.000 2.240 97 R HA 0.104 4.443 4.340 -0.000 0.000 0.203 97 R C 0.112 176.519 176.300 0.178 0.000 1.011 97 R CA 0.649 56.750 56.100 0.002 0.000 1.007 97 R CB 0.067 30.359 30.300 -0.013 0.000 0.911 97 R HN 0.311 nan 8.270 nan 0.000 0.468 98 K N 0.488 120.930 120.400 0.071 0.000 3.162 98 K HA -0.115 4.205 4.320 -0.000 0.000 0.268 98 K C -0.275 176.347 176.600 0.037 0.000 1.062 98 K CA 0.760 57.095 56.287 0.079 0.000 0.769 98 K CB -1.990 30.611 32.500 0.169 0.000 1.274 98 K HN 0.201 nan 8.250 nan 0.000 0.478 99 V N -3.702 116.215 119.914 0.005 0.000 3.001 99 V HA 0.461 4.581 4.120 -0.000 0.000 0.314 99 V C 1.261 177.309 176.094 -0.076 0.000 1.099 99 V CA -1.217 61.073 62.300 -0.017 0.000 0.989 99 V CB 1.956 33.802 31.823 0.039 0.000 1.040 99 V HN 0.190 nan 8.190 nan 0.000 0.434 100 M N 1.505 120.957 119.600 -0.248 0.000 2.506 100 M HA 0.392 4.872 4.480 -0.000 0.000 0.260 100 M C 0.852 177.028 176.300 -0.207 0.000 1.104 100 M CA 1.385 56.478 55.300 -0.345 0.000 1.112 100 M CB 0.335 32.519 32.600 -0.694 0.000 1.401 100 M HN 1.024 nan 8.290 nan 0.000 0.473 101 G N 1.074 109.807 108.800 -0.111 0.000 2.655 101 G HA2 0.566 4.525 3.960 -0.000 0.000 0.296 101 G HA3 0.566 4.525 3.960 -0.000 0.000 0.296 101 G C -1.905 173.160 174.900 0.275 0.000 1.485 101 G CA -0.815 44.410 45.100 0.209 0.000 0.869 101 G HN 0.258 nan 8.290 nan 0.000 0.540 102 L N -0.815 120.552 121.223 0.239 0.000 2.612 102 L HA 0.874 5.213 4.340 -0.000 0.000 0.256 102 L C -1.754 175.238 176.870 0.204 0.000 0.949 102 L CA -1.293 53.695 54.840 0.247 0.000 0.867 102 L CB 1.771 43.984 42.059 0.257 0.000 1.417 102 L HN 0.466 nan 8.230 nan 0.000 0.414 103 L N 1.854 123.193 121.223 0.193 0.000 2.322 103 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 103 L C -0.808 176.180 176.870 0.196 0.000 1.014 103 L CA -0.597 54.372 54.840 0.214 0.000 0.815 103 L CB 1.879 44.009 42.059 0.117 0.000 1.247 103 L HN 0.667 nan 8.230 nan 0.000 0.421 104 C N 4.764 124.191 119.300 0.213 0.000 2.329 104 C HA 0.813 5.272 4.460 -0.000 0.000 0.329 104 C C 0.309 175.411 174.990 0.188 0.000 1.275 104 C CA -0.586 58.529 59.018 0.163 0.000 1.726 104 C CB 0.395 28.199 27.740 0.106 0.000 2.291 104 C HN 0.766 nan 8.230 nan 0.000 0.514 105 L N 1.797 123.114 121.223 0.157 0.000 2.656 105 L HA 0.747 5.087 4.340 -0.000 0.000 0.252 105 L C -1.429 175.498 176.870 0.096 0.000 1.129 105 L CA -0.768 54.162 54.840 0.149 0.000 0.962 105 L CB 1.313 43.482 42.059 0.183 0.000 1.565 105 L HN 0.510 nan 8.230 nan 0.000 0.389 106 Q N 0.288 120.116 119.800 0.046 0.000 2.421 106 Q HA 0.354 4.694 4.340 -0.000 0.000 0.280 106 Q C -1.797 174.075 176.000 -0.212 0.000 1.085 106 Q CA -0.912 54.872 55.803 -0.031 0.000 0.807 106 Q CB 2.676 31.384 28.738 -0.050 0.000 1.405 106 Q HN 0.780 nan 8.270 nan 0.000 0.419 107 D N 0.442 120.653 120.400 -0.315 0.000 2.398 107 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 107 D C -1.858 173.956 176.300 -0.809 0.000 1.227 107 D CA -1.670 51.791 54.000 -0.898 0.000 0.980 107 D CB 0.162 40.674 40.800 -0.479 0.000 1.106 107 D HN 0.136 nan 8.370 nan 0.000 0.493 108 P HA -0.063 nan 4.420 nan 0.000 0.220 108 P C 0.067 176.758 177.300 -1.016 0.000 1.144 108 P CA 1.157 63.650 63.100 -1.013 0.000 0.800 108 P CB -0.116 30.858 31.700 -1.211 0.000 0.772 109 F N -2.482 117.366 119.950 -0.171 0.000 2.855 109 F HA 0.485 5.012 4.527 -0.000 0.000 0.317 109 F C 1.538 177.303 175.800 -0.057 0.000 1.169 109 F CA 0.007 57.955 58.000 -0.086 0.000 1.299 109 F CB 0.147 39.115 39.000 -0.052 0.000 0.962 109 F HN -0.061 nan 8.300 nan 0.000 0.506 110 G N 0.732 109.535 108.800 0.005 0.000 2.175 110 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G C -0.159 174.760 174.900 0.032 0.000 0.982 110 G CA -0.300 44.812 45.100 0.021 0.000 0.641 110 G HN 0.260 nan 8.290 nan 0.000 0.527 111 L N 2.936 124.187 121.223 0.046 0.000 2.315 111 L HA 0.615 4.955 4.340 -0.000 0.000 0.283 111 L C -1.987 174.923 176.870 0.066 0.000 1.089 111 L CA -2.377 52.501 54.840 0.063 0.000 0.833 111 L CB 0.398 42.526 42.059 0.115 0.000 1.170 111 L HN -0.089 nan 8.230 nan 0.000 0.442 112 P HA 0.180 nan 4.420 nan 0.000 0.267 112 P C -1.086 176.307 177.300 0.155 0.000 1.209 112 P CA 0.258 63.421 63.100 0.105 0.000 0.763 112 P CB 0.520 32.291 31.700 0.118 0.000 0.816 113 L N 3.414 124.730 121.223 0.156 0.000 2.362 113 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 113 L C 0.388 177.368 176.870 0.183 0.000 1.002 113 L CA -0.557 54.398 54.840 0.192 0.000 0.818 113 L CB 2.132 44.318 42.059 0.212 0.000 1.298 113 L HN 0.261 nan 8.230 nan 0.000 0.420 114 E N 3.924 124.245 120.200 0.201 0.000 2.220 114 E HA 0.438 4.788 4.350 -0.000 0.000 0.256 114 E C -1.094 175.641 176.600 0.225 0.000 0.881 114 E CA -0.390 56.139 56.400 0.214 0.000 0.766 114 E CB 2.386 32.249 29.700 0.271 0.000 1.187 114 E HN 0.417 nan 8.360 nan 0.000 0.419 115 I N 4.315 124.987 120.570 0.171 0.000 2.352 115 I HA 0.237 4.406 4.170 -0.000 0.000 0.290 115 I C -0.361 175.875 176.117 0.199 0.000 1.036 115 I CA -0.510 60.852 61.300 0.104 0.000 1.336 115 I CB -0.056 37.949 38.000 0.008 0.000 1.407 115 I HN 0.513 nan 8.210 nan 0.000 0.497 116 Y N 6.521 126.866 120.300 0.075 0.000 2.669 116 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 116 Y C -1.245 174.768 175.900 0.188 0.000 1.116 116 Y CA -1.528 56.657 58.100 0.141 0.000 1.081 116 Y CB 1.242 39.795 38.460 0.154 0.000 1.297 116 Y HN 0.511 nan 8.280 nan 0.000 0.484 117 Y N -1.053 119.349 120.300 0.171 0.000 2.638 117 Y HA 0.655 5.205 4.550 -0.000 0.000 0.335 117 Y C 0.116 176.142 175.900 0.209 0.000 1.155 117 Y CA -1.541 56.594 58.100 0.059 0.000 1.046 117 Y CB 1.641 40.099 38.460 -0.004 0.000 1.303 117 Y HN 1.439 nan 8.280 nan 0.000 0.460 118 G N 2.650 111.406 108.800 -0.075 0.000 2.351 118 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.297 118 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.297 118 G C -2.718 172.163 174.900 -0.031 0.000 1.054 118 G CA -0.310 44.689 45.100 -0.167 0.000 1.123 118 G HN 0.652 nan 8.290 nan 0.000 0.512 119 P HA 0.512 nan 4.420 nan 0.000 0.274 119 P C 0.258 177.588 177.300 0.050 0.000 1.237 119 P CA 0.280 63.441 63.100 0.100 0.000 0.793 119 P CB 0.986 32.798 31.700 0.186 0.000 0.977 120 A N 1.929 124.767 122.820 0.030 0.000 2.363 120 A HA 0.353 4.673 4.320 -0.000 0.000 0.270 120 A C 0.111 177.719 177.584 0.041 0.000 1.121 120 A CA -0.274 51.794 52.037 0.052 0.000 0.800 120 A CB -0.043 18.999 19.000 0.071 0.000 1.052 120 A HN 0.546 nan 8.150 nan 0.000 0.493 121 E N 0.870 121.113 120.200 0.072 0.000 2.256 121 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 121 E C -0.960 175.689 176.600 0.081 0.000 0.892 121 E CA -0.573 55.845 56.400 0.030 0.000 0.775 121 E CB 2.185 31.940 29.700 0.091 0.000 1.207 121 E HN 0.646 nan 8.360 nan 0.000 0.420 122 I N -0.508 120.041 120.570 -0.035 0.000 2.862 122 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 122 I C -0.221 175.856 176.117 -0.067 0.000 1.339 122 I CA -0.519 60.788 61.300 0.011 0.000 1.002 122 I CB -0.009 37.927 38.000 -0.106 0.000 1.618 122 I HN 0.438 nan 8.210 nan 0.000 0.593 123 F N 2.378 122.382 119.950 0.091 0.000 2.408 123 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 123 F C 2.636 178.484 175.800 0.081 0.000 1.090 123 F CA 1.305 59.353 58.000 0.080 0.000 1.427 123 F CB -0.202 38.857 39.000 0.098 0.000 1.070 123 F HN 0.629 nan 8.300 nan 0.000 0.549 124 H N -0.759 118.437 119.070 0.210 0.000 2.547 124 H HA 0.161 4.717 4.556 -0.000 0.000 0.266 124 H C -0.155 175.232 175.328 0.099 0.000 0.988 124 H CA 0.631 56.761 56.048 0.135 0.000 1.147 124 H CB -0.383 29.441 29.762 0.103 0.000 1.365 124 H HN 0.321 nan 8.280 nan 0.000 0.589 125 E N 2.759 122.771 120.200 -0.314 0.000 3.374 125 E HA 0.228 4.578 4.350 -0.000 0.000 0.223 125 E C -2.593 173.959 176.600 -0.080 0.000 1.210 125 E CA -2.175 54.093 56.400 -0.221 0.000 0.987 125 E CB 1.409 30.902 29.700 -0.344 0.000 1.322 125 E HN 0.325 nan 8.360 nan 0.000 0.404 126 P HA -0.161 nan 4.420 nan 0.000 0.263 126 P C -0.138 177.212 177.300 0.084 0.000 1.175 126 P CA 0.159 63.300 63.100 0.067 0.000 0.761 126 P CB 0.274 32.024 31.700 0.084 0.000 0.794 127 F N 4.667 124.609 119.950 -0.013 0.000 2.608 127 F HA 0.175 4.702 4.527 -0.000 0.000 0.380 127 F C -0.227 175.596 175.800 0.039 0.000 1.083 127 F CA -0.020 57.988 58.000 0.014 0.000 1.266 127 F CB 0.162 39.182 39.000 0.032 0.000 1.076 127 F HN 0.183 nan 8.300 nan 0.000 0.574 128 L N 9.655 130.425 121.223 -0.756 0.000 2.415 128 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 128 L C -2.480 173.894 176.870 -0.826 0.000 0.984 128 L CA -2.227 52.247 54.840 -0.610 0.000 0.853 128 L CB 1.186 43.088 42.059 -0.263 0.000 1.215 128 L HN 0.417 nan 8.230 nan 0.000 0.419 129 P HA 0.144 nan 4.420 nan 0.000 0.269 129 P C -0.146 177.059 177.300 -0.159 0.000 1.209 129 P CA -0.005 62.866 63.100 -0.380 0.000 0.776 129 P CB 0.957 32.623 31.700 -0.055 0.000 0.876 130 S N 0.028 115.703 115.700 -0.041 0.000 2.558 130 S HA 0.306 4.776 4.470 -0.000 0.000 0.217 130 S C 0.788 175.370 174.600 -0.030 0.000 0.975 130 S CA 0.281 58.465 58.200 -0.026 0.000 0.912 130 S CB -0.019 63.189 63.200 0.013 0.000 0.776 130 S HN 0.770 nan 8.310 nan 0.000 0.526 131 A N 1.560 124.375 122.820 -0.008 0.000 2.594 131 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 131 A C -3.164 174.407 177.584 -0.021 0.000 1.105 131 A CA -1.905 50.115 52.037 -0.028 0.000 0.694 131 A CB 0.491 19.473 19.000 -0.029 0.000 1.291 131 A HN -0.060 nan 8.150 nan 0.000 0.410 132 P HA 0.282 nan 4.420 nan 0.000 0.263 132 P C -0.856 176.427 177.300 -0.028 0.000 1.345 132 P CA 0.459 63.496 63.100 -0.105 0.000 1.119 132 P CB 0.319 31.860 31.700 -0.263 0.000 1.363 133 V N 2.846 122.777 119.914 0.029 0.000 2.668 133 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 133 V C 1.312 177.417 176.094 0.018 0.000 1.071 133 V CA -0.117 62.213 62.300 0.051 0.000 0.894 133 V CB 2.128 33.989 31.823 0.063 0.000 1.008 133 V HN 0.412 nan 8.190 nan 0.000 0.425 134 S N 4.561 120.266 115.700 0.008 0.000 2.447 134 S HA 0.416 4.885 4.470 -0.000 0.000 0.233 134 S C 0.821 175.441 174.600 0.033 0.000 1.006 134 S CA 0.814 59.032 58.200 0.028 0.000 0.957 134 S CB -0.155 63.069 63.200 0.040 0.000 0.773 134 S HN 2.334 nan 8.310 nan 0.000 0.507 135 G N -0.632 108.112 108.800 -0.094 0.000 2.339 135 G HA2 0.394 4.354 3.960 -0.000 0.000 0.302 135 G HA3 0.394 4.354 3.960 -0.000 0.000 0.302 135 G C -1.528 173.139 174.900 -0.388 0.000 1.425 135 G CA -1.120 43.932 45.100 -0.080 0.000 0.899 135 G HN 0.179 nan 8.290 nan 0.000 0.619 136 F N -0.559 119.369 119.950 -0.037 0.000 2.522 136 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 136 F C 0.601 176.357 175.800 -0.075 0.000 1.077 136 F CA -0.946 57.005 58.000 -0.082 0.000 0.944 136 F CB 2.554 41.469 39.000 -0.142 0.000 1.175 136 F HN 0.261 nan 8.300 nan 0.000 0.468 137 V N 2.451 122.432 119.914 0.112 0.000 2.339 137 V HA 0.253 4.373 4.120 -0.000 0.000 0.261 137 V C 0.304 176.421 176.094 0.038 0.000 1.058 137 V CA 0.209 62.536 62.300 0.046 0.000 0.897 137 V CB 0.005 31.832 31.823 0.007 0.000 1.052 137 V HN 1.067 nan 8.190 nan 0.000 0.480 138 T N 1.722 116.290 114.554 0.023 0.000 2.614 138 T HA 0.677 5.027 4.350 -0.000 0.000 0.163 138 T C 1.174 175.875 174.700 0.001 0.000 0.806 138 T CA 0.698 62.800 62.100 0.003 0.000 1.020 138 T CB 0.047 68.902 68.868 -0.022 0.000 2.539 138 T HN 1.279 nan 8.240 nan 0.000 0.380 139 G N 1.558 110.358 108.800 0.001 0.000 2.596 139 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.295 139 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.295 139 G C 0.478 175.381 174.900 0.004 0.000 1.240 139 G CA 1.020 46.127 45.100 0.012 0.000 0.985 139 G HN 0.832 nan 8.290 nan 0.000 0.555 140 D N 0.461 120.861 120.400 0.001 0.000 2.263 140 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 140 D C 2.478 178.766 176.300 -0.021 0.000 0.971 140 D CA 1.679 55.673 54.000 -0.011 0.000 0.867 140 D CB -0.064 40.728 40.800 -0.014 0.000 0.929 140 D HN 0.534 nan 8.370 nan 0.000 0.492 141 Q N -0.513 119.277 119.800 -0.016 0.000 2.444 141 Q HA 0.257 4.597 4.340 -0.000 0.000 0.206 141 Q C 0.985 176.984 176.000 -0.002 0.000 0.948 141 Q CA 0.196 55.989 55.803 -0.017 0.000 0.946 141 Q CB 0.562 29.288 28.738 -0.020 0.000 1.027 141 Q HN 0.294 nan 8.270 nan 0.000 0.513 142 G N 1.286 110.085 108.800 -0.002 0.000 2.693 142 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 142 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 142 G C 0.222 175.130 174.900 0.013 0.000 1.354 142 G CA -0.215 44.891 45.100 0.010 0.000 0.873 142 G HN 0.236 nan 8.290 nan 0.000 0.562 143 I N 1.430 122.015 120.570 0.024 0.000 2.493 143 I HA 0.410 4.580 4.170 -0.000 0.000 0.254 143 I C 1.798 177.933 176.117 0.031 0.000 1.160 143 I CA 3.036 64.344 61.300 0.014 0.000 1.445 143 I CB -0.546 37.470 38.000 0.027 0.000 1.086 143 I HN 2.067 nan 8.210 nan 0.000 0.433 144 G N -1.023 107.814 108.800 0.062 0.000 2.470 144 G HA2 0.134 4.094 3.960 -0.000 0.000 0.145 144 G HA3 0.134 4.094 3.960 -0.000 0.000 0.145 144 G C -0.872 174.100 174.900 0.121 0.000 1.223 144 G CA -0.126 45.001 45.100 0.045 0.000 1.058 144 G HN 0.612 nan 8.290 nan 0.000 0.469 145 H N -1.034 118.113 119.070 0.128 0.000 2.966 145 H HA 0.796 5.351 4.556 -0.000 0.000 0.330 145 H C -1.465 174.044 175.328 0.303 0.000 1.292 145 H CA -0.577 55.533 56.048 0.104 0.000 1.127 145 H CB 2.102 31.796 29.762 -0.114 0.000 1.863 145 H HN 1.443 nan 8.280 nan 0.000 0.543 146 F N -0.862 119.312 119.950 0.375 0.000 2.678 146 F HA 0.550 5.077 4.527 -0.000 0.000 0.308 146 F C -2.219 173.641 175.800 0.101 0.000 1.118 146 F CA -1.127 57.013 58.000 0.234 0.000 0.959 146 F CB 1.126 40.241 39.000 0.191 0.000 1.305 146 F HN 0.289 nan 8.300 nan 0.000 0.443 147 V N 3.150 123.185 119.914 0.202 0.000 2.348 147 V HA 0.483 4.603 4.120 -0.000 0.000 0.270 147 V C -0.112 176.110 176.094 0.213 0.000 1.037 147 V CA -0.448 61.881 62.300 0.048 0.000 0.872 147 V CB 0.873 32.712 31.823 0.026 0.000 1.002 147 V HN 0.769 nan 8.190 nan 0.000 0.464 148 R N 4.499 125.041 120.500 0.070 0.000 2.234 148 R HA 0.384 4.723 4.340 -0.000 0.000 0.324 148 R C -0.658 175.633 176.300 -0.014 0.000 1.054 148 R CA -0.056 56.123 56.100 0.132 0.000 0.912 148 R CB 0.201 30.535 30.300 0.056 0.000 1.030 148 R HN 0.708 nan 8.270 nan 0.000 0.455 149 C N 5.640 124.969 119.300 0.048 0.000 2.514 149 C HA 0.573 5.033 4.460 -0.000 0.000 0.392 149 C C -0.014 174.914 174.990 -0.104 0.000 1.294 149 C CA -0.635 58.367 59.018 -0.026 0.000 1.957 149 C CB -0.198 27.594 27.740 0.086 0.000 2.541 149 C HN 0.659 nan 8.230 nan 0.000 0.569 150 V N 2.063 121.837 119.914 -0.232 0.000 2.925 150 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 150 V C -2.536 173.259 176.094 -0.499 0.000 1.104 150 V CA -1.679 60.361 62.300 -0.434 0.000 0.954 150 V CB 1.766 33.355 31.823 -0.390 0.000 1.022 150 V HN 0.546 nan 8.190 nan 0.000 0.427 151 P HA 0.161 nan 4.420 nan 0.000 0.227 151 P C -0.186 176.891 177.300 -0.372 0.000 1.161 151 P CA 1.038 63.858 63.100 -0.466 0.000 0.788 151 P CB 0.255 31.698 31.700 -0.428 0.000 0.822 152 D N -1.437 118.666 120.400 -0.495 0.000 2.358 152 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 152 D C 0.530 176.768 176.300 -0.104 0.000 1.288 152 D CA -0.170 53.730 54.000 -0.167 0.000 0.950 152 D CB 0.704 41.542 40.800 0.063 0.000 1.197 152 D HN -0.294 nan 8.370 nan 0.000 0.550 153 T N 1.410 115.875 114.554 -0.147 0.000 2.833 153 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 153 T C 1.804 176.409 174.700 -0.158 0.000 1.054 153 T CA 1.462 63.446 62.100 -0.193 0.000 1.135 153 T CB 0.188 68.878 68.868 -0.297 0.000 0.869 153 T HN 0.516 nan 8.240 nan 0.000 0.466 154 A N 1.405 124.172 122.820 -0.088 0.000 1.898 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 154 A C 2.241 179.842 177.584 0.029 0.000 1.181 154 A CA 1.552 53.561 52.037 -0.046 0.000 0.620 154 A CB -0.412 18.580 19.000 -0.013 0.000 0.819 154 A HN 0.413 nan 8.150 nan 0.000 0.442 155 K N -0.458 120.001 120.400 0.099 0.000 2.057 155 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 155 K C 2.200 178.909 176.600 0.183 0.000 1.050 155 K CA 1.021 57.395 56.287 0.145 0.000 0.935 155 K CB -0.264 32.382 32.500 0.243 0.000 0.715 155 K HN 0.389 nan 8.250 nan 0.000 0.439 156 A N 1.042 124.037 122.820 0.292 0.000 1.877 156 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 156 A C 2.106 179.876 177.584 0.309 0.000 1.186 156 A CA 1.311 53.563 52.037 0.358 0.000 0.620 156 A CB -0.392 18.801 19.000 0.322 0.000 0.822 156 A HN 0.230 nan 8.150 nan 0.000 0.443 157 M N -0.319 119.350 119.600 0.114 0.000 2.080 157 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 157 M C 2.550 178.914 176.300 0.107 0.000 1.068 157 M CA 1.733 57.068 55.300 0.059 0.000 1.109 157 M CB -1.440 31.114 32.600 -0.076 0.000 1.342 157 M HN 0.503 nan 8.290 nan 0.000 0.405 158 A N -0.314 122.561 122.820 0.091 0.000 1.883 158 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 158 A C 2.114 179.745 177.584 0.078 0.000 1.186 158 A CA 1.780 53.858 52.037 0.070 0.000 0.624 158 A CB -1.174 17.860 19.000 0.057 0.000 0.822 158 A HN 0.490 nan 8.150 nan 0.000 0.444 159 F N -0.955 118.970 119.950 -0.043 0.000 2.075 159 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 159 F C 2.142 177.844 175.800 -0.162 0.000 1.113 159 F CA 1.879 59.795 58.000 -0.140 0.000 1.218 159 F CB -0.401 38.453 39.000 -0.244 0.000 0.984 159 F HN 0.269 nan 8.300 nan 0.000 0.472 160 Y N 0.799 121.117 120.300 0.030 0.000 2.242 160 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 160 Y C 2.859 178.752 175.900 -0.011 0.000 1.137 160 Y CA 1.996 60.051 58.100 -0.074 0.000 1.181 160 Y CB -0.958 37.441 38.460 -0.100 0.000 0.989 160 Y HN 0.275 nan 8.280 nan 0.000 0.527 161 T N -3.082 111.539 114.554 0.112 0.000 2.866 161 T HA -0.051 4.299 4.350 -0.000 0.000 0.250 161 T C 1.628 176.311 174.700 -0.029 0.000 1.033 161 T CA 1.083 63.222 62.100 0.065 0.000 1.145 161 T CB -0.412 68.486 68.868 0.049 0.000 0.866 161 T HN 0.278 nan 8.240 nan 0.000 0.434 162 E N 0.815 120.983 120.200 -0.054 0.000 2.072 162 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 162 E C 2.348 178.858 176.600 -0.150 0.000 0.985 162 E CA 1.141 57.492 56.400 -0.082 0.000 0.801 162 E CB -0.134 29.535 29.700 -0.052 0.000 0.750 162 E HN 0.346 nan 8.360 nan 0.000 0.452 163 V N 0.786 120.538 119.914 -0.270 0.000 2.492 163 V HA -0.082 4.038 4.120 -0.000 0.000 0.241 163 V C 2.023 177.891 176.094 -0.378 0.000 1.041 163 V CA 0.930 63.010 62.300 -0.366 0.000 1.057 163 V CB -0.083 31.393 31.823 -0.579 0.000 0.711 163 V HN 0.217 nan 8.190 nan 0.000 0.468 164 L N 0.234 121.206 121.223 -0.419 0.000 2.529 164 L HA 0.323 4.663 4.340 -0.000 0.000 0.223 164 L C 1.743 178.531 176.870 -0.136 0.000 1.113 164 L CA 0.990 55.689 54.840 -0.234 0.000 0.861 164 L CB -0.171 41.828 42.059 -0.100 0.000 1.012 164 L HN 0.596 nan 8.230 nan 0.000 0.461 165 G N -0.054 108.682 108.800 -0.107 0.000 2.141 165 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.242 165 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.242 165 G C 0.157 174.960 174.900 -0.163 0.000 0.982 165 G CA -0.403 44.613 45.100 -0.140 0.000 0.662 165 G HN 0.149 nan 8.290 nan 0.000 0.527 166 F N -0.249 119.630 119.950 -0.118 0.000 2.490 166 F HA 0.504 5.031 4.527 -0.000 0.000 0.336 166 F C 1.017 176.690 175.800 -0.213 0.000 1.178 166 F CA -0.038 57.871 58.000 -0.152 0.000 1.301 166 F CB 1.178 40.128 39.000 -0.083 0.000 1.175 166 F HN -0.002 nan 8.300 nan 0.000 0.593 167 V N 3.488 123.264 119.914 -0.229 0.000 2.604 167 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 167 V C -0.617 175.292 176.094 -0.308 0.000 1.043 167 V CA -1.057 61.047 62.300 -0.328 0.000 0.888 167 V CB 1.796 33.315 31.823 -0.507 0.000 0.995 167 V HN 0.505 nan 8.190 nan 0.000 0.429 168 L N 3.772 124.963 121.223 -0.052 0.000 2.462 168 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 168 L C 1.187 178.164 176.870 0.179 0.000 1.166 168 L CA 1.191 56.071 54.840 0.065 0.000 0.880 168 L CB 1.283 43.418 42.059 0.127 0.000 1.142 168 L HN 0.750 nan 8.230 nan 0.000 0.473 169 S N 2.131 117.949 115.700 0.196 0.000 2.384 169 S HA 0.145 4.615 4.470 -0.000 0.000 0.217 169 S C -0.398 174.541 174.600 0.564 0.000 1.041 169 S CA 0.813 59.170 58.200 0.262 0.000 0.948 169 S CB -0.095 62.913 63.200 -0.320 0.000 0.872 169 S HN 0.971 nan 8.310 nan 0.000 0.512 170 D N -1.582 119.050 120.400 0.386 0.000 2.792 170 D HA 0.470 5.110 4.640 -0.000 0.000 0.335 170 D C -1.332 175.148 176.300 0.299 0.000 1.353 170 D CA -0.643 53.575 54.000 0.363 0.000 0.839 170 D CB 0.451 41.540 40.800 0.482 0.000 1.396 170 D HN 0.118 nan 8.370 nan 0.000 0.479 171 I N -0.450 120.255 120.570 0.225 0.000 2.647 171 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 171 I C -0.903 175.346 176.117 0.221 0.000 1.078 171 I CA -0.909 60.464 61.300 0.122 0.000 1.048 171 I CB 2.193 40.095 38.000 -0.162 0.000 1.239 171 I HN 0.297 nan 8.210 nan 0.000 0.421 172 I N 4.100 124.828 120.570 0.263 0.000 2.447 172 I HA 0.252 4.421 4.170 -0.000 0.000 0.287 172 I C -1.097 175.116 176.117 0.160 0.000 1.023 172 I CA -0.684 60.756 61.300 0.235 0.000 1.083 172 I CB 1.863 40.016 38.000 0.255 0.000 1.245 172 I HN 0.423 nan 8.210 nan 0.000 0.434 173 D N 7.950 128.422 120.400 0.120 0.000 2.352 173 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 173 D C -0.051 176.318 176.300 0.114 0.000 1.224 173 D CA 0.114 54.170 54.000 0.094 0.000 0.879 173 D CB 1.503 42.344 40.800 0.068 0.000 1.057 173 D HN 0.306 nan 8.370 nan 0.000 0.491 174 I N 2.713 123.366 120.570 0.138 0.000 2.291 174 I HA -0.025 4.145 4.170 -0.000 0.000 0.292 174 I C 0.684 176.868 176.117 0.112 0.000 1.064 174 I CA -0.518 60.870 61.300 0.147 0.000 1.269 174 I CB 0.709 38.849 38.000 0.234 0.000 1.418 174 I HN 0.028 nan 8.210 nan 0.000 0.485 175 Q N 5.523 125.369 119.800 0.077 0.000 2.239 175 Q HA 0.029 4.369 4.340 -0.000 0.000 0.286 175 Q C 0.081 176.106 176.000 0.041 0.000 1.102 175 Q CA 0.777 56.613 55.803 0.056 0.000 0.936 175 Q CB 0.651 29.416 28.738 0.045 0.000 1.127 175 Q HN 0.533 nan 8.270 nan 0.000 0.380 176 M N 2.459 122.086 119.600 0.045 0.000 2.673 176 M HA 0.407 4.887 4.480 -0.000 0.000 0.334 176 M C -0.188 176.125 176.300 0.022 0.000 1.211 176 M CA 0.394 55.711 55.300 0.029 0.000 0.962 176 M CB 0.559 33.193 32.600 0.056 0.000 1.343 176 M HN 0.680 nan 8.290 nan 0.000 0.511 177 G N -0.937 107.876 108.800 0.021 0.000 2.357 177 G HA2 0.037 3.997 3.960 -0.000 0.000 0.289 177 G HA3 0.037 3.997 3.960 -0.000 0.000 0.289 177 G C -2.693 172.221 174.900 0.022 0.000 1.302 177 G CA -0.610 44.502 45.100 0.019 0.000 0.936 177 G HN -0.018 nan 8.290 nan 0.000 0.513 178 P HA 0.028 nan 4.420 nan 0.000 0.215 178 P C 0.715 178.028 177.300 0.022 0.000 1.157 178 P CA 1.519 64.631 63.100 0.020 0.000 0.863 178 P CB 0.329 32.039 31.700 0.017 0.000 0.787 179 E N -0.825 119.388 120.200 0.022 0.000 2.734 179 E HA 0.156 4.506 4.350 -0.000 0.000 0.211 179 E C -0.407 176.209 176.600 0.026 0.000 0.991 179 E CA 0.137 56.550 56.400 0.023 0.000 1.065 179 E CB 0.753 30.465 29.700 0.019 0.000 1.047 179 E HN 0.200 nan 8.360 nan 0.000 0.470 180 T N 0.004 114.576 114.554 0.030 0.000 2.812 180 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 180 T C -0.454 174.274 174.700 0.047 0.000 0.990 180 T CA -0.552 61.570 62.100 0.037 0.000 0.960 180 T CB 2.204 71.094 68.868 0.036 0.000 0.948 180 T HN -0.178 nan 8.240 nan 0.000 0.438 181 S N 1.705 117.438 115.700 0.055 0.000 2.548 181 S HA 0.661 5.130 4.470 -0.000 0.000 0.276 181 S C -1.132 173.516 174.600 0.079 0.000 1.129 181 S CA -0.569 57.672 58.200 0.068 0.000 0.931 181 S CB 1.171 64.406 63.200 0.058 0.000 1.068 181 S HN 0.519 nan 8.310 nan 0.000 0.480 182 V N 6.449 126.430 119.914 0.112 0.000 2.409 182 V HA 0.514 4.633 4.120 -0.000 0.000 0.291 182 V C -2.231 173.902 176.094 0.066 0.000 1.020 182 V CA -1.891 60.467 62.300 0.098 0.000 0.848 182 V CB 1.875 33.809 31.823 0.186 0.000 0.990 182 V HN 0.719 nan 8.190 nan 0.000 0.430 183 P HA 0.312 nan 4.420 nan 0.000 0.280 183 P C -0.474 176.832 177.300 0.009 0.000 1.386 183 P CA -0.016 63.099 63.100 0.024 0.000 0.899 183 P CB 1.046 32.782 31.700 0.059 0.000 1.098 184 A N 4.808 127.594 122.820 -0.056 0.000 2.366 184 A HA 0.318 4.638 4.320 -0.000 0.000 0.272 184 A C -0.055 177.366 177.584 -0.271 0.000 1.135 184 A CA -0.429 51.475 52.037 -0.222 0.000 0.804 184 A CB -0.086 18.750 19.000 -0.274 0.000 1.064 184 A HN 0.567 nan 8.150 nan 0.000 0.499 185 H N 1.914 120.714 119.070 -0.451 0.000 2.504 185 H HA 0.360 4.916 4.556 -0.000 0.000 0.322 185 H C -1.387 173.617 175.328 -0.541 0.000 1.055 185 H CA -0.132 55.737 56.048 -0.298 0.000 1.231 185 H CB 1.098 30.748 29.762 -0.186 0.000 1.417 185 H HN 0.572 nan 8.280 nan 0.000 0.472 186 F N 3.648 123.522 119.950 -0.126 0.000 2.410 186 F HA 0.307 4.834 4.527 -0.000 0.000 0.349 186 F C 0.110 175.812 175.800 -0.164 0.000 1.117 186 F CA -0.633 57.212 58.000 -0.259 0.000 1.104 186 F CB 0.897 39.688 39.000 -0.348 0.000 1.122 186 F HN 0.200 nan 8.300 nan 0.000 0.483 187 L N 4.449 125.645 121.223 -0.046 0.000 2.346 187 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 187 L C -0.294 176.640 176.870 0.107 0.000 1.007 187 L CA -0.946 53.884 54.840 -0.016 0.000 0.818 187 L CB 1.831 43.835 42.059 -0.092 0.000 1.284 187 L HN 0.627 nan 8.230 nan 0.000 0.424 188 H N 0.730 119.828 119.070 0.047 0.000 2.771 188 H HA 0.501 5.057 4.556 -0.000 0.000 0.367 188 H C -0.289 175.015 175.328 -0.040 0.000 1.172 188 H CA -0.993 55.049 56.048 -0.011 0.000 1.186 188 H CB 2.205 31.837 29.762 -0.216 0.000 1.790 188 H HN 0.842 nan 8.280 nan 0.000 0.556 189 C N 1.000 120.261 119.300 -0.065 0.000 3.722 189 C HA 0.402 4.862 4.460 -0.000 0.000 0.279 189 C C -0.250 174.657 174.990 -0.138 0.000 1.819 189 C CA 0.029 58.858 59.018 -0.315 0.000 1.744 189 C CB -1.765 25.495 27.740 -0.800 0.000 3.247 189 C HN 0.968 nan 8.230 nan 0.000 0.549 190 N N -0.698 117.997 118.700 -0.007 0.000 3.505 190 N HA 0.373 5.113 4.740 -0.000 0.000 0.349 190 N C 0.921 176.392 175.510 -0.064 0.000 1.491 190 N CA 0.144 53.173 53.050 -0.035 0.000 0.859 190 N CB -0.252 38.199 38.487 -0.060 0.000 2.068 190 N HN -0.031 nan 8.380 nan 0.000 0.500 191 G N -0.939 107.813 108.800 -0.080 0.000 2.448 191 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 191 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 191 G C 0.367 175.184 174.900 -0.139 0.000 1.127 191 G CA 0.332 45.364 45.100 -0.114 0.000 0.766 191 G HN 0.592 nan 8.290 nan 0.000 0.552 192 R N 0.602 121.046 120.500 -0.094 0.000 2.458 192 R HA 0.023 4.363 4.340 -0.000 0.000 0.303 192 R C 1.610 177.836 176.300 -0.124 0.000 1.013 192 R CA -0.246 55.807 56.100 -0.079 0.000 1.026 192 R CB -0.025 30.255 30.300 -0.032 0.000 0.948 192 R HN 0.453 nan 8.270 nan 0.000 0.417 193 H N 4.224 123.152 119.070 -0.236 0.000 2.330 193 H HA -0.230 4.326 4.556 -0.000 0.000 0.290 193 H C -0.305 174.970 175.328 -0.089 0.000 1.111 193 H CA 2.389 58.250 56.048 -0.313 0.000 1.226 193 H CB 0.214 29.844 29.762 -0.220 0.000 1.355 193 H HN 0.743 nan 8.280 nan 0.000 0.485 194 H N -3.311 115.689 119.070 -0.115 0.000 3.038 194 H HA 0.242 4.798 4.556 -0.000 0.000 0.362 194 H C -0.413 174.908 175.328 -0.012 0.000 1.167 194 H CA -0.096 55.894 56.048 -0.097 0.000 1.197 194 H CB 1.470 31.199 29.762 -0.055 0.000 1.840 194 H HN -0.044 nan 8.280 nan 0.000 0.540 195 T N 2.761 117.360 114.554 0.075 0.000 3.000 195 T HA 0.328 4.678 4.350 -0.000 0.000 0.248 195 T C 0.766 175.409 174.700 -0.096 0.000 1.034 195 T CA 0.471 62.620 62.100 0.080 0.000 1.060 195 T CB 0.230 69.235 68.868 0.228 0.000 0.983 195 T HN 0.490 nan 8.240 nan 0.000 0.482 196 I N 0.926 121.358 120.570 -0.231 0.000 2.644 196 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 196 I C -1.295 174.528 176.117 -0.490 0.000 1.180 196 I CA -1.164 59.750 61.300 -0.644 0.000 1.040 196 I CB 2.192 39.513 38.000 -1.131 0.000 1.255 196 I HN 0.013 nan 8.210 nan 0.000 0.422 197 A N 7.133 129.646 122.820 -0.512 0.000 2.365 197 A HA 0.916 5.236 4.320 -0.000 0.000 0.318 197 A C -1.177 176.068 177.584 -0.564 0.000 1.091 197 A CA -0.497 51.158 52.037 -0.638 0.000 0.763 197 A CB 1.333 19.780 19.000 -0.923 0.000 1.248 197 A HN 0.645 nan 8.150 nan 0.000 0.442 198 L N 1.425 122.332 121.223 -0.527 0.000 2.322 198 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 198 L C 0.186 176.785 176.870 -0.451 0.000 1.014 198 L CA -0.415 54.171 54.840 -0.423 0.000 0.815 198 L CB 1.924 43.773 42.059 -0.350 0.000 1.247 198 L HN 0.834 nan 8.230 nan 0.000 0.421 199 A N 2.204 124.708 122.820 -0.527 0.000 2.459 199 A HA 0.756 5.075 4.320 -0.000 0.000 0.296 199 A C -0.349 176.814 177.584 -0.702 0.000 1.039 199 A CA -0.483 51.086 52.037 -0.781 0.000 0.698 199 A CB 1.674 19.762 19.000 -1.521 0.000 1.261 199 A HN 0.756 nan 8.150 nan 0.000 0.405 200 A N 2.475 124.998 122.820 -0.495 0.000 3.077 200 A HA 0.566 4.886 4.320 -0.000 0.000 0.255 200 A C -0.275 177.238 177.584 -0.119 0.000 1.728 200 A CA -0.097 51.775 52.037 -0.274 0.000 1.383 200 A CB -1.131 17.768 19.000 -0.168 0.000 1.097 200 A HN 0.603 nan 8.150 nan 0.000 0.634 201 F N 1.238 121.158 119.950 -0.050 0.000 2.389 201 F HA 0.317 4.844 4.527 -0.000 0.000 0.337 201 F C -1.204 174.590 175.800 -0.010 0.000 1.112 201 F CA -2.229 55.758 58.000 -0.020 0.000 1.192 201 F CB 1.241 40.244 39.000 0.005 0.000 1.185 201 F HN 0.308 nan 8.300 nan 0.000 0.552 202 P HA 0.133 nan 4.420 nan 0.000 0.218 202 P C -0.678 176.681 177.300 0.099 0.000 1.793 202 P CA 0.506 63.671 63.100 0.108 0.000 0.941 202 P CB 0.009 31.753 31.700 0.074 0.000 1.919 203 I N 1.061 121.709 120.570 0.130 0.000 2.569 203 I HA 0.454 4.624 4.170 -0.000 0.000 0.296 203 I C -1.762 174.410 176.117 0.092 0.000 1.028 203 I CA -3.245 58.124 61.300 0.115 0.000 1.082 203 I CB 3.357 41.459 38.000 0.169 0.000 1.264 203 I HN -0.224 nan 8.210 nan 0.000 0.429 204 P HA 0.108 nan 4.420 nan 0.000 0.253 204 P C -0.687 176.652 177.300 0.066 0.000 1.281 204 P CA 0.368 63.503 63.100 0.058 0.000 0.792 204 P CB -0.017 31.710 31.700 0.046 0.000 1.193 205 K N 0.005 120.459 120.400 0.089 0.000 2.238 205 K HA 0.345 4.664 4.320 -0.000 0.000 0.239 205 K C 1.327 177.987 176.600 0.101 0.000 0.987 205 K CA -0.881 55.465 56.287 0.098 0.000 0.857 205 K CB 1.415 33.987 32.500 0.120 0.000 1.154 205 K HN -0.144 nan 8.250 nan 0.000 0.439 206 R N 0.302 120.854 120.500 0.088 0.000 2.148 206 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 206 R C 0.908 177.278 176.300 0.116 0.000 1.088 206 R CA 1.009 57.157 56.100 0.079 0.000 0.985 206 R CB -0.319 30.003 30.300 0.035 0.000 0.880 206 R HN 0.597 nan 8.270 nan 0.000 0.451 207 I N -4.895 115.765 120.570 0.150 0.000 2.969 207 I HA 0.221 4.391 4.170 -0.000 0.000 0.307 207 I C 0.863 177.152 176.117 0.288 0.000 1.149 207 I CA -0.939 60.499 61.300 0.229 0.000 1.008 207 I CB 2.000 40.120 38.000 0.199 0.000 1.232 207 I HN -0.170 nan 8.210 nan 0.000 0.435 208 H N 3.027 122.253 119.070 0.259 0.000 2.431 208 H HA 0.194 4.750 4.556 -0.000 0.000 0.295 208 H C -0.498 175.065 175.328 0.392 0.000 1.038 208 H CA 1.491 57.721 56.048 0.303 0.000 1.360 208 H CB 0.478 30.468 29.762 0.380 0.000 1.433 208 H HN 0.850 nan 8.280 nan 0.000 0.536 209 H N -2.148 117.166 119.070 0.406 0.000 2.951 209 H HA 0.197 4.753 4.556 -0.000 0.000 0.292 209 H C -1.750 173.907 175.328 0.550 0.000 1.412 209 H CA -0.640 55.639 56.048 0.384 0.000 1.206 209 H CB 0.237 30.202 29.762 0.339 0.000 1.862 209 H HN 0.073 nan 8.280 nan 0.000 0.502 210 F N 1.263 121.485 119.950 0.454 0.000 2.561 210 F HA 0.749 5.275 4.527 -0.000 0.000 0.321 210 F C -0.832 175.149 175.800 0.303 0.000 1.065 210 F CA -1.227 56.990 58.000 0.362 0.000 0.934 210 F CB 2.339 41.560 39.000 0.368 0.000 1.215 210 F HN 0.516 nan 8.300 nan 0.000 0.471 211 M N 4.438 124.075 119.600 0.062 0.000 2.465 211 M HA 0.583 5.063 4.480 -0.000 0.000 0.316 211 M C -2.285 173.918 176.300 -0.161 0.000 1.121 211 M CA -0.642 54.503 55.300 -0.258 0.000 0.934 211 M CB 2.281 34.462 32.600 -0.698 0.000 1.692 211 M HN 0.892 nan 8.290 nan 0.000 0.444 212 L N 3.098 124.206 121.223 -0.192 0.000 2.365 212 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 212 L C -0.522 176.230 176.870 -0.197 0.000 1.000 212 L CA -0.578 54.181 54.840 -0.135 0.000 0.819 212 L CB 2.343 44.321 42.059 -0.135 0.000 1.284 212 L HN 0.699 nan 8.230 nan 0.000 0.418 213 Q N 2.147 121.909 119.800 -0.063 0.000 2.325 213 Q HA 0.657 4.996 4.340 -0.000 0.000 0.262 213 Q C -0.799 175.180 176.000 -0.035 0.000 0.968 213 Q CA -0.518 55.237 55.803 -0.080 0.000 0.877 213 Q CB 2.040 30.753 28.738 -0.042 0.000 1.253 213 Q HN 0.768 nan 8.270 nan 0.000 0.448 214 A N 3.554 126.255 122.820 -0.198 0.000 2.252 214 A HA 0.298 4.618 4.320 -0.000 0.000 0.305 214 A C 0.327 177.928 177.584 0.030 0.000 1.097 214 A CA -0.568 51.317 52.037 -0.253 0.000 0.849 214 A CB 0.579 19.415 19.000 -0.273 0.000 1.142 214 A HN 0.939 nan 8.150 nan 0.000 0.499 215 N N -0.382 118.328 118.700 0.016 0.000 2.216 215 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 215 N C 0.768 176.482 175.510 0.340 0.000 1.017 215 N CA 1.692 54.830 53.050 0.147 0.000 0.861 215 N CB -0.187 38.340 38.487 0.067 0.000 0.986 215 N HN 0.873 nan 8.380 nan 0.000 0.428 216 T N -2.996 111.680 114.554 0.203 0.000 2.907 216 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 216 T C 1.141 175.569 174.700 -0.454 0.000 1.066 216 T CA -0.819 61.253 62.100 -0.046 0.000 1.012 216 T CB 1.604 70.444 68.868 -0.046 0.000 1.184 216 T HN -0.061 nan 8.240 nan 0.000 0.522 217 I N 0.234 120.206 120.570 -0.997 0.000 2.439 217 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 217 I C 1.542 177.448 176.117 -0.351 0.000 1.139 217 I CA 1.449 62.212 61.300 -0.896 0.000 1.438 217 I CB -0.087 37.267 38.000 -1.076 0.000 1.085 217 I HN 0.645 nan 8.210 nan 0.000 0.427 218 D N 0.929 121.162 120.400 -0.278 0.000 2.178 218 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 218 D C 1.665 177.954 176.300 -0.018 0.000 0.974 218 D CA 1.056 54.919 54.000 -0.228 0.000 0.841 218 D CB -0.261 40.443 40.800 -0.160 0.000 0.953 218 D HN 0.407 nan 8.370 nan 0.000 0.478 219 D N 0.230 120.697 120.400 0.111 0.000 2.104 219 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 219 D C 2.297 178.830 176.300 0.389 0.000 0.994 219 D CA 0.604 54.773 54.000 0.282 0.000 0.830 219 D CB -0.157 40.790 40.800 0.245 0.000 0.959 219 D HN 0.097 nan 8.370 nan 0.000 0.452 220 V N 0.738 120.890 119.914 0.396 0.000 2.358 220 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 220 V C 2.563 178.817 176.094 0.268 0.000 1.047 220 V CA 1.903 64.514 62.300 0.518 0.000 1.035 220 V CB -1.040 31.072 31.823 0.481 0.000 0.658 220 V HN 0.217 nan 8.190 nan 0.000 0.452 221 G N -1.496 107.330 108.800 0.043 0.000 2.418 221 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 221 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 221 G C 1.533 176.379 174.900 -0.089 0.000 1.158 221 G CA 0.873 45.904 45.100 -0.115 0.000 0.771 221 G HN 0.536 nan 8.290 nan 0.000 0.545 222 Y N 0.955 121.242 120.300 -0.021 0.000 2.200 222 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 222 Y C 3.240 179.081 175.900 -0.098 0.000 1.137 222 Y CA 0.559 58.631 58.100 -0.047 0.000 1.163 222 Y CB -0.029 38.409 38.460 -0.037 0.000 0.988 222 Y HN 0.275 nan 8.280 nan 0.000 0.518 223 A N 0.101 122.925 122.820 0.007 0.000 1.908 223 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 223 A C 2.021 179.470 177.584 -0.226 0.000 1.181 223 A CA 1.684 53.577 52.037 -0.240 0.000 0.627 223 A CB -1.306 17.144 19.000 -0.917 0.000 0.818 223 A HN 0.575 nan 8.150 nan 0.000 0.445 224 F N 1.186 120.782 119.950 -0.590 0.000 2.126 224 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 224 F C 1.696 177.184 175.800 -0.520 0.000 1.096 224 F CA 2.190 59.493 58.000 -1.162 0.000 1.255 224 F CB -0.230 38.130 39.000 -1.066 0.000 0.997 224 F HN 0.239 nan 8.300 nan 0.000 0.479 225 D N -0.140 120.245 120.400 -0.024 0.000 2.144 225 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 225 D C 2.430 178.668 176.300 -0.104 0.000 0.978 225 D CA 1.030 55.023 54.000 -0.010 0.000 0.833 225 D CB -0.248 40.595 40.800 0.071 0.000 0.961 225 D HN 0.295 nan 8.370 nan 0.000 0.470 226 R N -0.075 120.362 120.500 -0.105 0.000 2.073 226 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 226 R C 2.368 178.593 176.300 -0.125 0.000 1.134 226 R CA 0.661 56.703 56.100 -0.097 0.000 0.952 226 R CB -0.395 29.846 30.300 -0.098 0.000 0.850 226 R HN 0.237 nan 8.270 nan 0.000 0.433 227 L N 0.414 121.523 121.223 -0.190 0.000 2.291 227 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 227 L C 1.942 178.670 176.870 -0.237 0.000 1.120 227 L CA 0.703 55.450 54.840 -0.155 0.000 0.799 227 L CB -0.221 41.796 42.059 -0.071 0.000 0.925 227 L HN 0.126 nan 8.230 nan 0.000 0.446 228 D N 0.132 120.306 120.400 -0.377 0.000 2.149 228 D HA -0.114 4.525 4.640 -0.000 0.000 0.201 228 D C 2.179 178.380 176.300 -0.165 0.000 0.972 228 D CA 1.187 54.975 54.000 -0.353 0.000 0.835 228 D CB 0.260 40.806 40.800 -0.423 0.000 0.966 228 D HN 0.208 nan 8.370 nan 0.000 0.476 229 A N 0.231 122.980 122.820 -0.118 0.000 2.015 229 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 229 A C 2.172 179.732 177.584 -0.041 0.000 1.163 229 A CA 1.715 53.717 52.037 -0.059 0.000 0.646 229 A CB -0.514 18.464 19.000 -0.036 0.000 0.806 229 A HN 0.263 nan 8.150 nan 0.000 0.448 230 A N -1.652 121.142 122.820 -0.042 0.000 2.208 230 A HA 0.413 4.733 4.320 -0.000 0.000 0.209 230 A C 1.756 179.318 177.584 -0.037 0.000 1.161 230 A CA 1.117 53.148 52.037 -0.010 0.000 0.782 230 A CB -0.876 18.144 19.000 0.034 0.000 0.816 230 A HN 1.833 nan 8.150 nan 0.000 0.477 231 G N -0.164 108.596 108.800 -0.066 0.000 2.221 231 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.265 231 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.265 231 G C 0.652 175.510 174.900 -0.070 0.000 1.041 231 G CA 0.570 45.628 45.100 -0.069 0.000 0.807 231 G HN 0.622 nan 8.290 nan 0.000 0.502 232 R N -0.812 119.643 120.500 -0.076 0.000 2.397 232 R HA 0.266 4.606 4.340 -0.000 0.000 0.241 232 R C 0.920 177.194 176.300 -0.042 0.000 0.914 232 R CA -0.497 55.571 56.100 -0.053 0.000 1.071 232 R CB 0.664 30.953 30.300 -0.017 0.000 1.116 232 R HN 0.367 nan 8.270 nan 0.000 0.524 233 I N 2.693 123.197 120.570 -0.110 0.000 2.683 233 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 233 I C 1.561 177.688 176.117 0.016 0.000 1.175 233 I CA 1.040 62.281 61.300 -0.098 0.000 1.429 233 I CB 0.902 38.695 38.000 -0.344 0.000 1.371 233 I HN 0.199 nan 8.210 nan 0.000 0.569 234 T N 0.572 115.193 114.554 0.112 0.000 2.975 234 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 234 T C 0.519 175.307 174.700 0.146 0.000 1.003 234 T CA 0.029 62.189 62.100 0.100 0.000 0.932 234 T CB 0.273 69.188 68.868 0.077 0.000 1.087 234 T HN 0.611 nan 8.240 nan 0.000 0.512 235 S N 0.504 116.365 115.700 0.267 0.000 2.550 235 S HA 0.676 5.146 4.470 -0.000 0.000 0.270 235 S C -0.931 173.954 174.600 0.474 0.000 1.145 235 S CA -1.033 57.361 58.200 0.323 0.000 0.852 235 S CB 1.232 64.639 63.200 0.345 0.000 1.119 235 S HN 0.295 nan 8.310 nan 0.000 0.465 236 L N 2.218 123.680 121.223 0.398 0.000 2.468 236 L HA 0.448 4.788 4.340 -0.000 0.000 0.254 236 L C 0.302 177.394 176.870 0.371 0.000 1.171 236 L CA -1.072 53.991 54.840 0.371 0.000 0.809 236 L CB 0.257 42.438 42.059 0.203 0.000 1.155 236 L HN 0.653 nan 8.230 nan 0.000 0.473 237 L N 0.438 121.759 121.223 0.164 0.000 2.506 237 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 237 L C 0.601 177.516 176.870 0.075 0.000 1.228 237 L CA 0.367 55.309 54.840 0.170 0.000 0.850 237 L CB 0.299 42.383 42.059 0.041 0.000 1.110 237 L HN 0.757 nan 8.230 nan 0.000 0.496 238 G N 2.116 110.714 108.800 -0.338 0.000 2.606 238 G HA2 0.592 4.552 3.960 -0.000 0.000 0.300 238 G HA3 0.592 4.552 3.960 -0.000 0.000 0.300 238 G C -1.947 172.014 174.900 -1.564 0.000 1.360 238 G CA -0.743 43.673 45.100 -1.139 0.000 0.783 238 G HN 0.502 nan 8.290 nan 0.000 0.484 239 R N -0.092 119.352 120.500 -1.760 0.000 2.574 239 R HA 0.428 4.768 4.340 -0.000 0.000 0.288 239 R C -0.864 175.015 176.300 -0.701 0.000 1.004 239 R CA -0.731 54.675 56.100 -1.156 0.000 0.895 239 R CB 0.984 30.461 30.300 -1.372 0.000 1.191 239 R HN 0.644 nan 8.270 nan 0.000 0.444 240 H N 1.566 120.518 119.070 -0.197 0.000 2.690 240 H HA 0.022 4.578 4.556 -0.000 0.000 0.365 240 H C 0.974 176.177 175.328 -0.208 0.000 1.142 240 H CA 0.967 56.955 56.048 -0.100 0.000 1.417 240 H CB 1.795 31.530 29.762 -0.044 0.000 1.446 240 H HN 0.788 nan 8.280 nan 0.000 0.599 241 T N -0.246 114.264 114.554 -0.072 0.000 2.770 241 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 241 T C 1.547 176.016 174.700 -0.385 0.000 1.039 241 T CA 1.137 63.132 62.100 -0.175 0.000 1.142 241 T CB 0.060 68.848 68.868 -0.133 0.000 0.868 241 T HN 0.623 nan 8.240 nan 0.000 0.435 242 N N 2.985 121.295 118.700 -0.651 0.000 2.148 242 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 242 N C 1.423 176.553 175.510 -0.632 0.000 1.031 242 N CA 1.806 54.417 53.050 -0.731 0.000 0.848 242 N CB -0.840 37.117 38.487 -0.883 0.000 1.005 242 N HN 0.613 nan 8.380 nan 0.000 0.427 243 D N -1.570 118.369 120.400 -0.768 0.000 2.350 243 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 243 D C 0.066 176.216 176.300 -0.251 0.000 1.031 243 D CA 0.090 53.684 54.000 -0.676 0.000 0.861 243 D CB -0.203 40.265 40.800 -0.552 0.000 0.926 243 D HN 0.127 nan 8.370 nan 0.000 0.520 244 Q N -0.658 119.042 119.800 -0.168 0.000 2.503 244 Q HA -0.136 4.203 4.340 -0.000 0.000 0.267 244 Q C -0.746 175.203 176.000 -0.084 0.000 1.030 244 Q CA 0.984 56.723 55.803 -0.107 0.000 1.041 244 Q CB -2.562 26.125 28.738 -0.087 0.000 1.406 244 Q HN 0.294 nan 8.270 nan 0.000 0.524 245 T N 0.379 114.932 114.554 -0.002 0.000 2.814 245 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 245 T C 0.182 174.897 174.700 0.025 0.000 0.956 245 T CA -0.352 61.779 62.100 0.051 0.000 1.123 245 T CB 0.438 69.425 68.868 0.198 0.000 0.902 245 T HN 0.279 nan 8.240 nan 0.000 0.528 246 L N 4.663 125.918 121.223 0.052 0.000 2.257 246 L HA 0.564 4.904 4.340 -0.000 0.000 0.290 246 L C 0.183 177.130 176.870 0.129 0.000 1.044 246 L CA 0.077 54.935 54.840 0.031 0.000 0.810 246 L CB 0.323 42.561 42.059 0.297 0.000 1.193 246 L HN 0.896 nan 8.230 nan 0.000 0.425 247 S N 3.425 119.173 115.700 0.080 0.000 2.703 247 S HA 0.679 5.149 4.470 -0.000 0.000 0.273 247 S C -0.966 173.835 174.600 0.336 0.000 1.178 247 S CA -0.819 57.483 58.200 0.170 0.000 0.838 247 S CB 1.654 64.858 63.200 0.007 0.000 1.178 247 S HN 0.521 nan 8.310 nan 0.000 0.494 248 F N -1.274 118.792 119.950 0.194 0.000 2.626 248 F HA 0.886 5.413 4.527 -0.000 0.000 0.311 248 F C -1.790 174.047 175.800 0.060 0.000 1.088 248 F CA -1.419 56.756 58.000 0.292 0.000 0.949 248 F CB 0.606 39.885 39.000 0.464 0.000 1.322 248 F HN 0.673 nan 8.300 nan 0.000 0.461 249 Y N 1.002 121.450 120.300 0.247 0.000 2.528 249 Y HA 0.859 5.408 4.550 -0.000 0.000 0.335 249 Y C 0.029 176.041 175.900 0.188 0.000 1.093 249 Y CA -0.890 57.231 58.100 0.036 0.000 1.134 249 Y CB 2.246 40.689 38.460 -0.028 0.000 1.253 249 Y HN 1.040 nan 8.280 nan 0.000 0.478 250 A N 0.972 123.927 122.820 0.224 0.000 2.606 250 A HA 0.483 4.803 4.320 -0.000 0.000 0.293 250 A C -1.854 175.768 177.584 0.063 0.000 1.082 250 A CA -0.944 51.197 52.037 0.173 0.000 0.685 250 A CB 1.233 20.383 19.000 0.249 0.000 1.284 250 A HN 0.623 nan 8.150 nan 0.000 0.408 251 D N 1.818 122.211 120.400 -0.012 0.000 2.345 251 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 251 D C 0.797 176.891 176.300 -0.343 0.000 1.108 251 D CA 0.691 54.615 54.000 -0.126 0.000 0.894 251 D CB 1.499 42.226 40.800 -0.122 0.000 1.203 251 D HN 0.705 nan 8.370 nan 0.000 0.430 252 T N -1.242 112.998 114.554 -0.523 0.000 2.862 252 T HA 0.384 4.734 4.350 -0.000 0.000 0.276 252 T C -1.984 172.172 174.700 -0.906 0.000 0.974 252 T CA -1.587 59.752 62.100 -1.268 0.000 0.966 252 T CB 1.449 69.679 68.868 -1.063 0.000 1.072 252 T HN -0.023 nan 8.240 nan 0.000 0.538 253 P HA 0.132 nan 4.420 nan 0.000 0.234 253 P C -0.005 177.216 177.300 -0.132 0.000 1.167 253 P CA 0.319 63.106 63.100 -0.522 0.000 0.763 253 P CB 0.088 31.478 31.700 -0.516 0.000 0.835 254 S N 1.330 117.027 115.700 -0.006 0.000 2.410 254 S HA 0.326 4.796 4.470 -0.000 0.000 0.304 254 S C -2.384 172.246 174.600 0.050 0.000 1.095 254 S CA -1.216 57.088 58.200 0.174 0.000 1.089 254 S CB 0.133 63.558 63.200 0.375 0.000 0.968 254 S HN -0.022 nan 8.310 nan 0.000 0.480 255 P HA 0.058 nan 4.420 nan 0.000 0.261 255 P C 0.400 177.715 177.300 0.024 0.000 1.173 255 P CA 0.620 63.725 63.100 0.008 0.000 0.760 255 P CB 0.094 31.802 31.700 0.013 0.000 0.783 256 M N -0.117 119.485 119.600 0.003 0.000 2.943 256 M HA -0.211 4.269 4.480 -0.000 0.000 0.198 256 M C -0.464 175.841 176.300 0.009 0.000 0.606 256 M CA 1.071 56.374 55.300 0.006 0.000 0.744 256 M CB -1.604 31.014 32.600 0.030 0.000 2.671 256 M HN 0.324 nan 8.290 nan 0.000 0.342 257 I N 0.379 120.965 120.570 0.026 0.000 2.436 257 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 257 I C 0.247 176.382 176.117 0.031 0.000 1.010 257 I CA -0.483 60.865 61.300 0.081 0.000 1.098 257 I CB 1.913 40.038 38.000 0.209 0.000 1.266 257 I HN 0.094 nan 8.210 nan 0.000 0.434 258 E N 3.953 124.175 120.200 0.038 0.000 2.316 258 E HA 0.641 4.991 4.350 -0.000 0.000 0.258 258 E C -1.421 175.219 176.600 0.066 0.000 0.952 258 E CA -0.825 55.593 56.400 0.030 0.000 0.818 258 E CB 3.326 33.034 29.700 0.012 0.000 1.260 258 E HN 0.248 nan 8.360 nan 0.000 0.416 259 V N 0.602 120.479 119.914 -0.062 0.000 2.823 259 V HA 0.354 4.474 4.120 -0.000 0.000 0.312 259 V C -1.363 174.520 176.094 -0.352 0.000 1.072 259 V CA -0.370 61.703 62.300 -0.378 0.000 0.937 259 V CB 1.868 33.483 31.823 -0.345 0.000 1.013 259 V HN 0.711 nan 8.190 nan 0.000 0.430 260 E N 4.712 124.612 120.200 -0.499 0.000 2.199 260 E HA 0.411 4.761 4.350 -0.000 0.000 0.265 260 E C -2.073 174.234 176.600 -0.488 0.000 0.882 260 E CA -0.656 55.312 56.400 -0.720 0.000 0.759 260 E CB 1.746 30.921 29.700 -0.874 0.000 1.148 260 E HN 0.621 nan 8.360 nan 0.000 0.412 261 F N 3.882 123.368 119.950 -0.774 0.000 2.403 261 F HA 0.621 5.147 4.527 -0.000 0.000 0.355 261 F C -0.070 175.536 175.800 -0.323 0.000 1.119 261 F CA -0.190 57.508 58.000 -0.504 0.000 1.007 261 F CB 1.269 39.895 39.000 -0.623 0.000 1.194 261 F HN 0.540 nan 8.300 nan 0.000 0.443 262 G N 3.512 112.219 108.800 -0.156 0.000 3.015 262 G HA2 0.538 4.498 3.960 -0.000 0.000 0.281 262 G HA3 0.538 4.498 3.960 -0.000 0.000 0.281 262 G C -2.505 172.478 174.900 0.137 0.000 1.386 262 G CA -0.788 44.339 45.100 0.046 0.000 0.959 262 G HN 0.724 nan 8.290 nan 0.000 0.522 263 W N -1.529 119.763 121.300 -0.012 0.000 3.137 263 W HA 0.477 5.137 4.660 -0.000 0.000 0.324 263 W C 0.583 177.106 176.519 0.007 0.000 1.253 263 W CA 0.035 57.376 57.345 -0.006 0.000 1.183 263 W CB 1.109 30.588 29.460 0.032 0.000 1.424 263 W HN 1.735 nan 8.180 nan 0.000 0.566 264 G N 3.433 111.415 108.800 -1.364 0.000 2.395 264 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.300 264 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.300 264 G C -2.067 172.459 174.900 -0.623 0.000 0.998 264 G CA -0.003 44.231 45.100 -1.444 0.000 1.046 264 G HN 0.415 nan 8.290 nan 0.000 0.513 265 P HA 0.352 nan 4.420 nan 0.000 0.279 265 P C 0.230 177.427 177.300 -0.172 0.000 1.276 265 P CA -0.804 62.176 63.100 -0.199 0.000 0.801 265 P CB 0.901 32.530 31.700 -0.119 0.000 1.127 266 R N -0.115 120.318 120.500 -0.113 0.000 2.500 266 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 266 R C -0.230 176.041 176.300 -0.049 0.000 1.051 266 R CA -0.226 55.844 56.100 -0.050 0.000 1.088 266 R CB 0.293 30.611 30.300 0.030 0.000 1.063 266 R HN 0.555 nan 8.270 nan 0.000 0.511 267 T N 0.241 114.774 114.554 -0.036 0.000 2.950 267 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 267 T C 0.201 174.832 174.700 -0.114 0.000 1.035 267 T CA -0.841 61.208 62.100 -0.086 0.000 1.028 267 T CB 1.595 70.418 68.868 -0.074 0.000 1.109 267 T HN 0.476 nan 8.240 nan 0.000 0.514 268 V N -0.761 118.986 119.914 -0.278 0.000 2.975 268 V HA 0.935 5.055 4.120 -0.000 0.000 0.318 268 V C -0.800 175.184 176.094 -0.183 0.000 1.077 268 V CA -0.858 61.218 62.300 -0.373 0.000 1.000 268 V CB 1.200 32.398 31.823 -1.043 0.000 1.066 268 V HN 1.233 nan 8.190 nan 0.000 0.452 269 D N -0.069 120.301 120.400 -0.050 0.000 2.825 269 D HA 0.367 5.007 4.640 -0.000 0.000 0.327 269 D C 0.914 177.256 176.300 0.071 0.000 1.277 269 D CA 0.147 54.149 54.000 0.004 0.000 0.950 269 D CB 0.818 41.642 40.800 0.039 0.000 1.438 269 D HN 0.583 nan 8.370 nan 0.000 0.526 270 S N -0.423 115.317 115.700 0.067 0.000 2.383 270 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 270 S C 1.840 176.510 174.600 0.116 0.000 1.030 270 S CA 1.460 59.711 58.200 0.086 0.000 1.002 270 S CB -1.030 62.202 63.200 0.053 0.000 0.829 270 S HN 0.708 nan 8.310 nan 0.000 0.467 271 S N 0.369 116.132 115.700 0.106 0.000 2.603 271 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 271 S C 0.404 175.073 174.600 0.116 0.000 0.972 271 S CA -0.654 57.599 58.200 0.088 0.000 0.935 271 S CB -0.817 62.414 63.200 0.053 0.000 0.769 271 S HN 0.645 nan 8.310 nan 0.000 0.536 272 W N 3.322 124.618 121.300 -0.007 0.000 2.231 272 W HA 0.255 4.915 4.660 -0.000 0.000 0.341 272 W C -0.175 176.358 176.519 0.024 0.000 1.298 272 W CA 0.924 58.267 57.345 -0.003 0.000 1.266 272 W CB 0.471 29.906 29.460 -0.041 0.000 1.172 272 W HN 0.263 nan 8.180 nan 0.000 0.568 273 T N 4.393 118.526 114.554 -0.702 0.000 2.824 273 T HA 0.377 4.727 4.350 -0.000 0.000 0.282 273 T C -0.823 173.603 174.700 -0.455 0.000 0.993 273 T CA -0.728 61.131 62.100 -0.403 0.000 0.967 273 T CB 1.324 70.019 68.868 -0.288 0.000 0.960 273 T HN 0.219 nan 8.240 nan 0.000 0.441 274 V N 3.907 123.779 119.914 -0.070 0.000 2.599 274 V HA 0.539 4.659 4.120 -0.000 0.000 0.300 274 V C 0.925 177.003 176.094 -0.028 0.000 1.034 274 V CA 0.666 63.009 62.300 0.071 0.000 1.115 274 V CB 0.051 31.944 31.823 0.118 0.000 0.934 274 V HN 1.224 nan 8.190 nan 0.000 0.485 275 A N 5.761 128.593 122.820 0.021 0.000 2.530 275 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 275 A C -0.569 176.977 177.584 -0.062 0.000 1.172 275 A CA -0.942 51.047 52.037 -0.080 0.000 0.733 275 A CB 1.728 20.621 19.000 -0.177 0.000 1.320 275 A HN 0.724 nan 8.150 nan 0.000 0.419 276 R N 0.315 120.687 120.500 -0.213 0.000 2.621 276 R HA 0.592 4.932 4.340 -0.000 0.000 0.292 276 R C -1.409 174.686 176.300 -0.342 0.000 0.969 276 R CA -0.467 55.546 56.100 -0.146 0.000 0.887 276 R CB 1.172 31.430 30.300 -0.071 0.000 1.180 276 R HN 0.949 nan 8.270 nan 0.000 0.450 277 H N 1.010 120.088 119.070 0.013 0.000 2.690 277 H HA 0.184 4.739 4.556 -0.000 0.000 0.368 277 H C 0.164 175.509 175.328 0.029 0.000 1.150 277 H CA -0.526 55.531 56.048 0.015 0.000 1.174 277 H CB 2.405 32.170 29.762 0.004 0.000 1.684 277 H HN 0.753 nan 8.280 nan 0.000 0.538 278 S N 1.855 117.639 115.700 0.140 0.000 2.524 278 S HA 0.177 4.647 4.470 -0.000 0.000 0.216 278 S C 0.801 175.466 174.600 0.108 0.000 0.987 278 S CA -0.086 58.173 58.200 0.100 0.000 0.909 278 S CB 0.646 63.886 63.200 0.066 0.000 0.781 278 S HN 0.463 nan 8.310 nan 0.000 0.521 279 R N 0.320 120.896 120.500 0.126 0.000 2.795 279 R HA 0.427 4.767 4.340 -0.000 0.000 0.275 279 R C 0.612 176.980 176.300 0.113 0.000 0.981 279 R CA 0.243 56.410 56.100 0.111 0.000 0.917 279 R CB 1.595 31.954 30.300 0.098 0.000 1.202 279 R HN 0.333 nan 8.270 nan 0.000 0.469 280 T N -2.268 112.364 114.554 0.130 0.000 3.051 280 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 280 T C 0.726 175.565 174.700 0.231 0.000 1.085 280 T CA 0.097 62.307 62.100 0.183 0.000 1.109 280 T CB 0.378 69.393 68.868 0.246 0.000 0.921 280 T HN 0.479 nan 8.240 nan 0.000 0.488 281 A N 1.723 124.634 122.820 0.151 0.000 2.249 281 A HA 0.729 5.048 4.320 -0.000 0.000 0.314 281 A C 1.107 178.703 177.584 0.020 0.000 1.290 281 A CA -0.773 51.318 52.037 0.090 0.000 0.893 281 A CB 0.620 19.695 19.000 0.125 0.000 1.165 281 A HN 0.426 nan 8.150 nan 0.000 0.530 282 M N 3.730 123.272 119.600 -0.095 0.000 2.156 282 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 282 M C 0.200 176.553 176.300 0.088 0.000 1.067 282 M CA 1.353 56.624 55.300 -0.048 0.000 1.131 282 M CB 0.031 32.525 32.600 -0.177 0.000 1.368 282 M HN 0.819 nan 8.290 nan 0.000 0.416 283 W N -1.597 119.677 121.300 -0.043 0.000 3.161 283 W HA 0.469 5.129 4.660 -0.000 0.000 0.314 283 W C -0.168 176.283 176.519 -0.113 0.000 1.245 283 W CA -0.757 56.557 57.345 -0.052 0.000 1.191 283 W CB -0.366 29.067 29.460 -0.046 0.000 1.392 283 W HN 0.478 nan 8.180 nan 0.000 0.568 284 G N 1.360 110.400 108.800 0.400 0.000 2.552 284 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 284 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 284 G C 0.118 175.094 174.900 0.127 0.000 1.234 284 G CA 1.334 46.589 45.100 0.259 0.000 0.944 284 G HN 1.720 nan 8.290 nan 0.000 0.568 285 H N -0.539 118.592 119.070 0.101 0.000 3.047 285 H HA -0.135 4.420 4.556 -0.000 0.000 0.263 285 H C 1.242 176.625 175.328 0.092 0.000 1.168 285 H CA 1.710 57.809 56.048 0.086 0.000 1.152 285 H CB -1.233 28.524 29.762 -0.008 0.000 1.278 285 H HN 0.857 nan 8.280 nan 0.000 0.339 286 K N 2.124 122.650 120.400 0.212 0.000 2.491 286 K HA 0.084 4.404 4.320 -0.000 0.000 0.279 286 K C 0.579 177.262 176.600 0.138 0.000 1.026 286 K CA 0.802 57.176 56.287 0.146 0.000 1.070 286 K CB 0.404 32.977 32.500 0.121 0.000 0.887 286 K HN 0.338 nan 8.250 nan 0.000 0.481 287 S N 2.831 118.584 115.700 0.089 0.000 2.562 287 S HA 0.141 4.611 4.470 -0.000 0.000 0.281 287 S C -0.243 174.400 174.600 0.073 0.000 1.333 287 S CA -0.808 57.431 58.200 0.065 0.000 1.052 287 S CB 1.022 64.235 63.200 0.022 0.000 0.884 287 S HN 0.325 nan 8.310 nan 0.000 0.506 288 V N 5.517 125.476 119.914 0.077 0.000 2.409 288 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 288 V C 0.684 176.801 176.094 0.039 0.000 1.020 288 V CA -0.894 61.447 62.300 0.068 0.000 0.848 288 V CB 1.422 33.302 31.823 0.094 0.000 0.990 288 V HN 0.978 nan 8.190 nan 0.000 0.430 289 R N 0.000 120.516 120.500 0.027 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 56.108 56.100 0.013 0.000 0.921 289 R CB 0.000 30.306 30.300 0.010 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535