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 2pzm_1_A DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMRI LITGGAGCLG SNLIEHWLPQ GHEILVIDNF ATGKREVLPP DATA SEQUENCE VAGLSVIEGS VTDAGLLERA FDSFKPTHVV HSAAAYKDPD DWAEDAATNV DATA SEQUENCE QGSINVAKAA SKAGVKRLLN FQTALCYGRP ATVPIPIDSP TAPFTSYGIS DATA SEQUENCE KTAGEAFLMM SDVPVVSLRL ANVTGPRLAI GPIPTFYKRL KAGQKCFCSD DATA SEQUENCE TVRDFLDMSD FLAIADLSLQ EGRPTGVFNV STGEGHSIKE VFDVVLDYVG DATA SEQUENCE ATLAEPVPVV APGADDVPSV VLDPSKTETE FGWKAKVDFK DTITGQLAWY DATA SEQUENCE DKYGVTDIFS HLSAPK 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.752 176.870 -0.197 0.000 1.165 -6 L CA 0.000 54.634 54.840 -0.343 0.000 0.813 -6 L CB 0.000 41.649 42.059 -0.683 0.000 0.961 -5 V N -0.404 119.449 119.914 -0.102 0.000 3.007 -5 V HA 0.730 4.851 4.120 0.002 0.000 0.311 -5 V C -2.760 173.351 176.094 0.029 0.000 1.120 -5 V CA -2.713 59.577 62.300 -0.016 0.000 0.980 -5 V CB 2.056 33.855 31.823 -0.041 0.000 1.033 -5 V HN 0.490 nan 8.190 nan 0.000 0.429 -4 P HA 0.202 nan 4.420 nan 0.000 0.262 -4 P C -0.303 177.011 177.300 0.024 0.000 1.199 -4 P CA 0.138 63.219 63.100 -0.031 0.000 0.763 -4 P CB 0.147 31.828 31.700 -0.032 0.000 0.790 -3 R N 3.226 123.729 120.500 0.006 0.000 2.485 -3 R HA 0.132 4.473 4.340 0.002 0.000 0.304 -3 R C 1.706 178.021 176.300 0.025 0.000 0.934 -3 R CA 1.864 57.969 56.100 0.008 0.000 1.102 -3 R CB -0.906 29.392 30.300 -0.002 0.000 0.906 -3 R HN 0.864 nan 8.270 nan 0.000 0.407 -2 G N 1.708 110.528 108.800 0.033 0.000 2.212 -2 G HA2 -0.325 3.636 3.960 0.002 0.000 0.266 -2 G HA3 -0.325 3.636 3.960 0.002 0.000 0.266 -2 G C 0.429 175.362 174.900 0.056 0.000 0.978 -2 G CA 0.576 45.699 45.100 0.038 0.000 0.632 -2 G HN 0.585 nan 8.290 nan 0.000 0.537 -1 S N -0.631 115.113 115.700 0.073 0.000 3.021 -1 S HA 0.281 4.752 4.470 0.002 0.000 0.252 -1 S C -0.065 174.613 174.600 0.130 0.000 0.996 -1 S CA -0.197 58.051 58.200 0.080 0.000 1.084 -1 S CB 0.390 63.627 63.200 0.060 0.000 1.021 -1 S HN 0.771 nan 8.310 nan 0.000 0.566 0 H N 2.192 121.291 119.070 0.049 0.000 2.929 0 H HA 0.377 4.934 4.556 0.002 0.000 0.317 0 H C -0.042 175.350 175.328 0.106 0.000 1.031 0 H CA 0.528 56.624 56.048 0.080 0.000 1.466 0 H CB 0.264 30.033 29.762 0.011 0.000 1.482 0 H HN 0.202 nan 8.280 nan 0.000 0.561 1 M N 4.972 124.404 119.600 -0.281 0.000 2.436 1 M HA 0.394 4.875 4.480 0.002 0.000 0.331 1 M C -0.208 175.817 176.300 -0.457 0.000 1.135 1 M CA -0.594 54.484 55.300 -0.369 0.000 0.987 1 M CB 2.067 34.244 32.600 -0.705 0.000 1.687 1 M HN 0.579 nan 8.290 nan 0.000 0.445 2 R N 3.079 123.449 120.500 -0.218 0.000 2.215 2 R HA 0.564 4.905 4.340 0.002 0.000 0.337 2 R C -1.122 175.212 176.300 0.057 0.000 1.010 2 R CA -0.218 55.786 56.100 -0.161 0.000 0.871 2 R CB 0.464 30.471 30.300 -0.487 0.000 1.134 2 R HN 0.616 nan 8.270 nan 0.000 0.477 3 I N 4.292 124.960 120.570 0.164 0.000 2.339 3 I HA 0.265 4.436 4.170 0.002 0.000 0.290 3 I C -0.203 176.003 176.117 0.147 0.000 0.994 3 I CA -0.774 60.566 61.300 0.067 0.000 1.191 3 I CB 1.424 39.303 38.000 -0.201 0.000 1.343 3 I HN 0.385 nan 8.210 nan 0.000 0.458 4 L N 7.844 129.114 121.223 0.078 0.000 2.265 4 L HA 0.539 4.880 4.340 0.002 0.000 0.288 4 L C -0.683 176.162 176.870 -0.042 0.000 1.058 4 L CA -0.284 54.480 54.840 -0.128 0.000 0.809 4 L CB 0.629 42.502 42.059 -0.309 0.000 1.179 4 L HN 0.549 nan 8.230 nan 0.000 0.429 5 I N 4.671 125.221 120.570 -0.032 0.000 2.390 5 I HA 0.209 4.380 4.170 0.002 0.000 0.283 5 I C 0.318 176.456 176.117 0.035 0.000 1.016 5 I CA -0.551 60.785 61.300 0.061 0.000 1.151 5 I CB 1.683 39.759 38.000 0.125 0.000 1.293 5 I HN 0.561 nan 8.210 nan 0.000 0.458 6 T N 1.476 116.081 114.554 0.084 0.000 2.907 6 T HA 0.411 4.762 4.350 0.002 0.000 0.298 6 T C 1.189 175.910 174.700 0.035 0.000 1.017 6 T CA 0.268 62.415 62.100 0.079 0.000 1.118 6 T CB 1.468 70.474 68.868 0.231 0.000 0.948 6 T HN 1.025 nan 8.240 nan 0.000 0.531 7 G N 1.685 110.471 108.800 -0.024 0.000 2.179 7 G HA2 -0.194 3.767 3.960 0.002 0.000 0.257 7 G HA3 -0.194 3.767 3.960 0.002 0.000 0.257 7 G C 0.992 175.886 174.900 -0.009 0.000 1.010 7 G CA 0.232 45.310 45.100 -0.036 0.000 0.736 7 G HN 1.451 nan 8.290 nan 0.000 0.513 8 G N -0.263 108.528 108.800 -0.015 0.000 2.559 8 G HA2 0.286 4.247 3.960 0.002 0.000 0.216 8 G HA3 0.286 4.247 3.960 0.002 0.000 0.216 8 G C 1.564 176.473 174.900 0.016 0.000 1.126 8 G CA 1.638 46.754 45.100 0.027 0.000 0.778 8 G HN 1.565 nan 8.290 nan 0.000 0.543 9 A N 0.054 122.856 122.820 -0.030 0.000 2.251 9 A HA 0.572 4.893 4.320 0.002 0.000 0.209 9 A C 1.550 179.156 177.584 0.037 0.000 1.187 9 A CA 0.749 52.803 52.037 0.027 0.000 0.823 9 A CB -0.089 18.930 19.000 0.032 0.000 0.846 9 A HN 0.463 nan 8.150 nan 0.000 0.486 10 G N -1.861 106.946 108.800 0.012 0.000 2.510 10 G HA2 0.253 4.214 3.960 0.002 0.000 0.280 10 G HA3 0.253 4.214 3.960 0.002 0.000 0.280 10 G C 1.173 176.067 174.900 -0.011 0.000 1.386 10 G CA 0.327 45.437 45.100 0.016 0.000 1.047 10 G HN 0.296 nan 8.290 nan 0.000 0.527 11 C N -1.073 118.199 119.300 -0.046 0.000 2.455 11 C HA 0.012 4.473 4.460 0.002 0.000 0.281 11 C C 2.978 177.872 174.990 -0.160 0.000 1.237 11 C CA 0.999 59.949 59.018 -0.113 0.000 1.726 11 C CB -1.419 26.230 27.740 -0.153 0.000 2.068 11 C HN 0.500 nan 8.230 nan 0.000 0.466 12 L N 0.821 121.917 121.223 -0.212 0.000 2.056 12 L HA 0.063 4.404 4.340 0.002 0.000 0.207 12 L C 2.894 179.742 176.870 -0.036 0.000 1.078 12 L CA 1.659 56.332 54.840 -0.278 0.000 0.749 12 L CB -1.394 40.359 42.059 -0.510 0.000 0.901 12 L HN 0.612 nan 8.230 nan 0.000 0.433 13 G N 0.361 109.181 108.800 0.034 0.000 2.446 13 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 13 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 13 G C 1.830 176.766 174.900 0.061 0.000 1.168 13 G CA 1.179 46.339 45.100 0.100 0.000 0.771 13 G HN 0.505 nan 8.290 nan 0.000 0.551 14 S N 0.738 116.452 115.700 0.022 0.000 2.383 14 S HA -0.092 4.379 4.470 0.002 0.000 0.227 14 S C 2.056 176.662 174.600 0.010 0.000 1.026 14 S CA 1.269 59.483 58.200 0.024 0.000 0.981 14 S CB -0.451 62.758 63.200 0.016 0.000 0.818 14 S HN 0.393 nan 8.310 nan 0.000 0.472 15 N N 1.777 120.459 118.700 -0.031 0.000 2.166 15 N HA 0.044 4.785 4.740 0.002 0.000 0.186 15 N C 1.766 177.231 175.510 -0.076 0.000 1.019 15 N CA 1.340 54.361 53.050 -0.049 0.000 0.856 15 N CB -0.411 38.017 38.487 -0.100 0.000 0.993 15 N HN 0.427 nan 8.380 nan 0.000 0.426 16 L N 0.896 122.058 121.223 -0.102 0.000 2.093 16 L HA -0.075 4.266 4.340 0.002 0.000 0.208 16 L C 2.230 179.007 176.870 -0.154 0.000 1.085 16 L CA 0.724 55.361 54.840 -0.338 0.000 0.755 16 L CB -0.281 41.600 42.059 -0.297 0.000 0.904 16 L HN 0.088 nan 8.230 nan 0.000 0.435 17 I N -0.331 120.275 120.570 0.060 0.000 2.226 17 I HA -0.272 3.899 4.170 0.002 0.000 0.245 17 I C 2.285 178.476 176.117 0.123 0.000 1.100 17 I CA 1.364 62.757 61.300 0.156 0.000 1.374 17 I CB -0.269 37.808 38.000 0.129 0.000 1.057 17 I HN 0.267 nan 8.210 nan 0.000 0.413 18 E N -0.525 119.720 120.200 0.075 0.000 2.268 18 E HA -0.251 4.100 4.350 0.002 0.000 0.195 18 E C 1.860 178.507 176.600 0.078 0.000 0.995 18 E CA 0.821 57.270 56.400 0.081 0.000 0.836 18 E CB -0.085 29.670 29.700 0.091 0.000 0.763 18 E HN 0.536 nan 8.360 nan 0.000 0.491 19 H N -0.800 118.215 119.070 -0.091 0.000 2.384 19 H HA -0.077 4.480 4.556 0.002 0.000 0.300 19 H C 1.394 176.719 175.328 -0.005 0.000 1.057 19 H CA 1.383 57.336 56.048 -0.158 0.000 1.370 19 H CB 0.115 29.612 29.762 -0.442 0.000 1.417 19 H HN 0.139 nan 8.280 nan 0.000 0.527 20 W N 0.113 121.442 121.300 0.048 0.000 2.574 20 W HA 0.082 4.742 4.660 0.001 0.000 0.282 20 W C 2.160 178.738 176.519 0.098 0.000 1.197 20 W CA -0.070 57.311 57.345 0.060 0.000 1.376 20 W CB -0.758 28.763 29.460 0.102 0.000 1.091 20 W HN 0.222 nan 8.180 nan 0.000 0.569 21 L N 0.648 122.051 121.223 0.300 0.000 2.013 21 L HA -0.210 4.131 4.340 0.002 0.000 0.212 21 L C -0.365 176.569 176.870 0.105 0.000 1.073 21 L CA 1.994 56.944 54.840 0.184 0.000 0.753 21 L CB -2.099 40.046 42.059 0.143 0.000 0.890 21 L HN -0.126 nan 8.230 nan 0.000 0.432 22 P HA -0.156 nan 4.420 nan 0.000 0.225 22 P C 1.121 178.424 177.300 0.004 0.000 1.148 22 P CA 1.021 64.142 63.100 0.036 0.000 0.779 22 P CB -0.018 31.698 31.700 0.026 0.000 0.780 23 Q N -1.653 118.144 119.800 -0.006 0.000 2.451 23 Q HA 0.192 4.533 4.340 0.002 0.000 0.206 23 Q C 1.255 177.133 176.000 -0.203 0.000 0.947 23 Q CA 0.674 56.416 55.803 -0.101 0.000 0.937 23 Q CB -0.157 28.520 28.738 -0.103 0.000 1.025 23 Q HN 0.237 nan 8.270 nan 0.000 0.511 24 G N 0.781 109.515 108.800 -0.111 0.000 2.157 24 G HA2 -0.197 3.764 3.960 0.002 0.000 0.239 24 G HA3 -0.197 3.764 3.960 0.002 0.000 0.239 24 G C -0.102 174.792 174.900 -0.009 0.000 0.982 24 G CA -0.378 44.690 45.100 -0.053 0.000 0.650 24 G HN 0.366 nan 8.290 nan 0.000 0.527 25 H N 0.519 119.612 119.070 0.038 0.000 2.707 25 H HA 0.451 5.008 4.556 0.002 0.000 0.359 25 H C 0.480 175.806 175.328 -0.002 0.000 1.113 25 H CA 0.412 56.372 56.048 -0.147 0.000 1.422 25 H CB 1.297 30.922 29.762 -0.229 0.000 1.443 25 H HN 0.394 nan 8.280 nan 0.000 0.591 26 E N 1.986 122.246 120.200 0.099 0.000 2.227 26 E HA 0.355 4.706 4.350 0.002 0.000 0.282 26 E C -0.781 175.996 176.600 0.295 0.000 1.015 26 E CA -0.390 56.153 56.400 0.238 0.000 0.823 26 E CB 0.422 30.300 29.700 0.296 0.000 1.081 26 E HN 0.396 nan 8.360 nan 0.000 0.396 27 I N 4.734 125.446 120.570 0.236 0.000 2.498 27 I HA 0.306 4.477 4.170 0.002 0.000 0.290 27 I C -1.158 174.871 176.117 -0.147 0.000 1.032 27 I CA -1.285 60.079 61.300 0.107 0.000 1.073 27 I CB 1.555 39.626 38.000 0.117 0.000 1.251 27 I HN 0.410 nan 8.210 nan 0.000 0.426 28 L N 7.969 128.871 121.223 -0.534 0.000 2.305 28 L HA 0.570 4.911 4.340 0.002 0.000 0.284 28 L C -0.813 175.843 176.870 -0.358 0.000 1.013 28 L CA -0.394 54.038 54.840 -0.680 0.000 0.819 28 L CB 1.654 42.853 42.059 -1.433 0.000 1.227 28 L HN 0.304 nan 8.230 nan 0.000 0.417 29 V N 6.699 126.491 119.914 -0.204 0.000 2.439 29 V HA 0.441 4.562 4.120 0.002 0.000 0.282 29 V C 0.206 176.221 176.094 -0.131 0.000 1.039 29 V CA -0.312 61.916 62.300 -0.120 0.000 0.913 29 V CB 1.431 33.222 31.823 -0.054 0.000 0.983 29 V HN 0.606 nan 8.190 nan 0.000 0.460 30 I N 4.592 125.094 120.570 -0.115 0.000 2.362 30 I HA 0.531 4.702 4.170 0.002 0.000 0.289 30 I C -0.606 175.421 176.117 -0.150 0.000 0.994 30 I CA -0.095 61.142 61.300 -0.104 0.000 1.158 30 I CB 1.517 39.484 38.000 -0.055 0.000 1.315 30 I HN 0.569 nan 8.210 nan 0.000 0.451 31 D N 4.677 124.917 120.400 -0.266 0.000 2.837 31 D HA 0.148 4.789 4.640 0.002 0.000 0.220 31 D C -0.309 175.666 176.300 -0.541 0.000 1.236 31 D CA -0.350 53.373 54.000 -0.461 0.000 0.838 31 D CB 2.014 42.364 40.800 -0.750 0.000 1.647 31 D HN 0.583 nan 8.370 nan 0.000 0.486 32 N N 2.134 120.612 118.700 -0.370 0.000 2.280 32 N HA 0.002 4.743 4.740 0.002 0.000 0.192 32 N C 0.387 175.876 175.510 -0.033 0.000 1.109 32 N CA -0.124 52.833 53.050 -0.156 0.000 0.855 32 N CB -0.424 38.031 38.487 -0.053 0.000 0.974 32 N HN 0.449 nan 8.380 nan 0.000 0.482 33 F N -0.684 119.257 119.950 -0.015 0.000 3.090 33 F HA -0.285 4.243 4.527 0.002 0.000 0.282 33 F C 1.604 177.382 175.800 -0.037 0.000 0.923 33 F CA 0.252 58.239 58.000 -0.020 0.000 0.977 33 F CB -2.022 36.969 39.000 -0.015 0.000 0.954 33 F HN 0.298 nan 8.300 nan 0.000 0.695 34 A N -0.365 122.465 122.820 0.016 0.000 1.930 34 A HA -0.071 4.250 4.320 0.002 0.000 0.217 34 A C 2.090 179.642 177.584 -0.054 0.000 1.175 34 A CA 2.467 54.483 52.037 -0.035 0.000 0.627 34 A CB -0.396 18.541 19.000 -0.105 0.000 0.815 34 A HN 0.719 nan 8.150 nan 0.000 0.443 35 T N -5.146 109.381 114.554 -0.045 0.000 3.051 35 T HA 0.374 4.725 4.350 0.002 0.000 0.254 35 T C 1.044 175.774 174.700 0.050 0.000 0.916 35 T CA 0.544 62.629 62.100 -0.025 0.000 0.894 35 T CB -0.567 68.252 68.868 -0.082 0.000 1.251 35 T HN 0.575 nan 8.240 nan 0.000 0.517 36 G N 1.822 110.658 108.800 0.061 0.000 2.606 36 G HA2 0.513 4.474 3.960 0.002 0.000 0.252 36 G HA3 0.513 4.474 3.960 0.002 0.000 0.252 36 G C -0.701 174.359 174.900 0.267 0.000 1.206 36 G CA -0.461 44.706 45.100 0.113 0.000 0.861 36 G HN 0.216 nan 8.290 nan 0.000 0.561 37 K N 0.452 121.003 120.400 0.251 0.000 2.270 37 K HA 0.297 4.618 4.320 0.002 0.000 0.255 37 K C 1.127 177.856 176.600 0.214 0.000 0.936 37 K CA -0.795 55.614 56.287 0.202 0.000 0.809 37 K CB 2.643 35.203 32.500 0.101 0.000 1.131 37 K HN 0.498 nan 8.250 nan 0.000 0.427 38 R N 1.176 121.660 120.500 -0.027 0.000 2.120 38 R HA -0.135 4.206 4.340 0.002 0.000 0.234 38 R C 1.519 177.804 176.300 -0.024 0.000 1.123 38 R CA 1.464 57.471 56.100 -0.155 0.000 0.975 38 R CB 0.211 30.264 30.300 -0.412 0.000 0.866 38 R HN 0.617 nan 8.270 nan 0.000 0.446 39 E N 0.956 121.142 120.200 -0.023 0.000 2.418 39 E HA -0.096 4.255 4.350 0.002 0.000 0.197 39 E C 1.594 178.185 176.600 -0.015 0.000 1.026 39 E CA 1.205 57.590 56.400 -0.024 0.000 0.862 39 E CB -0.099 29.584 29.700 -0.029 0.000 0.799 39 E HN 0.393 nan 8.360 nan 0.000 0.518 40 V N -1.420 118.509 119.914 0.025 0.000 3.623 40 V HA 0.168 4.289 4.120 0.002 0.000 0.271 40 V C 1.133 177.245 176.094 0.030 0.000 1.248 40 V CA 0.207 62.517 62.300 0.016 0.000 1.156 40 V CB -0.732 31.114 31.823 0.038 0.000 0.870 40 V HN 0.095 nan 8.190 nan 0.000 0.453 41 L N 3.162 124.415 121.223 0.049 0.000 2.679 41 L HA 0.483 4.824 4.340 0.002 0.000 0.238 41 L C -2.253 174.634 176.870 0.029 0.000 1.330 41 L CA -1.471 53.404 54.840 0.058 0.000 0.935 41 L CB 0.799 42.926 42.059 0.114 0.000 1.243 41 L HN 0.176 nan 8.230 nan 0.000 0.484 42 P HA 0.161 nan 4.420 nan 0.000 0.272 42 P C -2.484 174.820 177.300 0.007 0.000 1.230 42 P CA -1.363 61.732 63.100 -0.008 0.000 0.788 42 P CB -0.143 31.541 31.700 -0.026 0.000 0.949 43 P HA 0.124 nan 4.420 nan 0.000 0.256 43 P C -0.471 176.837 177.300 0.014 0.000 1.688 43 P CA 0.312 63.419 63.100 0.011 0.000 1.162 43 P CB 0.136 31.839 31.700 0.005 0.000 1.870 44 V N 2.555 122.482 119.914 0.022 0.000 3.001 44 V HA 0.688 4.809 4.120 0.002 0.000 0.314 44 V C -0.212 175.903 176.094 0.036 0.000 1.099 44 V CA -1.233 61.082 62.300 0.025 0.000 0.989 44 V CB 2.441 34.279 31.823 0.025 0.000 1.040 44 V HN 0.460 nan 8.190 nan 0.000 0.434 45 A N 2.574 125.417 122.820 0.038 0.000 2.450 45 A HA 0.567 4.888 4.320 0.002 0.000 0.255 45 A C 1.306 178.928 177.584 0.064 0.000 1.096 45 A CA 0.662 52.727 52.037 0.046 0.000 0.778 45 A CB -0.114 18.909 19.000 0.039 0.000 1.031 45 A HN 2.363 nan 8.150 nan 0.000 0.494 46 G N 0.278 109.124 108.800 0.078 0.000 2.176 46 G HA2 -0.107 3.854 3.960 0.002 0.000 0.253 46 G HA3 -0.107 3.854 3.960 0.002 0.000 0.253 46 G C -0.117 174.849 174.900 0.110 0.000 0.979 46 G CA 0.512 45.678 45.100 0.109 0.000 0.641 46 G HN 1.671 nan 8.290 nan 0.000 0.530 47 L N 1.676 122.945 121.223 0.078 0.000 2.356 47 L HA 0.869 5.210 4.340 0.002 0.000 0.277 47 L C -0.287 176.601 176.870 0.030 0.000 0.996 47 L CA -0.640 54.233 54.840 0.056 0.000 0.822 47 L CB 2.165 44.258 42.059 0.056 0.000 1.256 47 L HN 0.090 nan 8.230 nan 0.000 0.413 48 S N 3.282 118.976 115.700 -0.011 0.000 2.542 48 S HA 0.889 5.360 4.470 0.002 0.000 0.293 48 S C -1.186 173.375 174.600 -0.066 0.000 1.089 48 S CA -0.620 57.559 58.200 -0.036 0.000 0.961 48 S CB 2.146 65.308 63.200 -0.064 0.000 1.062 48 S HN 0.411 nan 8.310 nan 0.000 0.483 49 V N 2.986 122.883 119.914 -0.029 0.000 2.686 49 V HA 0.518 4.639 4.120 0.002 0.000 0.306 49 V C -0.976 175.119 176.094 0.002 0.000 1.065 49 V CA -0.526 61.770 62.300 -0.006 0.000 0.894 49 V CB 1.660 33.527 31.823 0.073 0.000 1.004 49 V HN 0.812 nan 8.190 nan 0.000 0.424 50 I N 3.227 123.785 120.570 -0.020 0.000 2.362 50 I HA 0.397 4.568 4.170 0.002 0.000 0.289 50 I C 0.198 176.331 176.117 0.026 0.000 0.994 50 I CA -0.356 60.945 61.300 0.002 0.000 1.158 50 I CB 1.775 39.760 38.000 -0.026 0.000 1.315 50 I HN 0.719 nan 8.210 nan 0.000 0.451 51 E N 5.906 126.163 120.200 0.095 0.000 2.180 51 E HA 0.579 4.930 4.350 0.002 0.000 0.283 51 E C -0.159 176.480 176.600 0.065 0.000 1.061 51 E CA -0.181 56.305 56.400 0.144 0.000 0.861 51 E CB 0.761 30.640 29.700 0.299 0.000 1.056 51 E HN 0.847 nan 8.360 nan 0.000 0.407 52 G N 2.091 110.897 108.800 0.009 0.000 2.342 52 G HA2 0.240 4.201 3.960 0.002 0.000 0.297 52 G HA3 0.240 4.201 3.960 0.002 0.000 0.297 52 G C -1.471 173.419 174.900 -0.017 0.000 1.313 52 G CA -0.475 44.630 45.100 0.008 0.000 0.830 52 G HN 0.413 nan 8.290 nan 0.000 0.506 53 S N -1.343 114.357 115.700 0.000 0.000 2.532 53 S HA 0.497 4.968 4.470 0.002 0.000 0.301 53 S C 1.483 176.095 174.600 0.020 0.000 1.083 53 S CA 0.117 58.318 58.200 0.001 0.000 1.025 53 S CB 1.536 64.739 63.200 0.005 0.000 1.056 53 S HN 1.795 nan 8.310 nan 0.000 0.494 54 V N 2.397 122.334 119.914 0.037 0.000 2.913 54 V HA -0.001 4.120 4.120 0.002 0.000 0.260 54 V C 2.105 178.218 176.094 0.032 0.000 1.098 54 V CA 1.941 64.278 62.300 0.061 0.000 1.121 54 V CB -2.006 29.896 31.823 0.132 0.000 0.714 54 V HN 0.989 nan 8.190 nan 0.000 0.487 55 T N -2.545 112.023 114.554 0.022 0.000 3.007 55 T HA -0.109 4.242 4.350 0.002 0.000 0.270 55 T C 0.889 175.587 174.700 -0.003 0.000 1.107 55 T CA 1.053 63.157 62.100 0.005 0.000 1.118 55 T CB -0.513 68.360 68.868 0.007 0.000 0.889 55 T HN 0.537 nan 8.240 nan 0.000 0.506 56 D N 1.198 121.601 120.400 0.005 0.000 2.468 56 D HA 0.551 5.192 4.640 0.002 0.000 0.218 56 D C 1.219 177.520 176.300 0.003 0.000 1.155 56 D CA -0.127 53.875 54.000 0.004 0.000 0.924 56 D CB 0.900 41.707 40.800 0.012 0.000 1.029 56 D HN 0.239 nan 8.370 nan 0.000 0.515 57 A N 3.110 125.921 122.820 -0.014 0.000 1.972 57 A HA -0.046 4.275 4.320 0.002 0.000 0.219 57 A C 2.019 179.596 177.584 -0.011 0.000 1.169 57 A CA 1.675 53.696 52.037 -0.027 0.000 0.635 57 A CB -0.501 18.470 19.000 -0.047 0.000 0.810 57 A HN 0.576 nan 8.150 nan 0.000 0.446 58 G N -0.058 108.742 108.800 -0.001 0.000 2.402 58 G HA2 -0.095 3.866 3.960 0.002 0.000 0.216 58 G HA3 -0.095 3.866 3.960 0.002 0.000 0.216 58 G C 1.458 176.375 174.900 0.029 0.000 1.162 58 G CA 1.041 46.146 45.100 0.009 0.000 0.777 58 G HN 0.489 nan 8.290 nan 0.000 0.539 59 L N 1.011 122.253 121.223 0.032 0.000 1.990 59 L HA -0.012 4.330 4.340 0.002 0.000 0.213 59 L C 2.615 179.533 176.870 0.080 0.000 1.072 59 L CA 1.570 56.438 54.840 0.046 0.000 0.755 59 L CB -1.222 40.858 42.059 0.035 0.000 0.889 59 L HN 0.245 nan 8.230 nan 0.000 0.432 60 L N -0.081 121.198 121.223 0.093 0.000 2.012 60 L HA -0.238 4.103 4.340 0.002 0.000 0.210 60 L C 2.763 179.774 176.870 0.235 0.000 1.073 60 L CA 1.864 56.819 54.840 0.192 0.000 0.748 60 L CB -0.960 41.176 42.059 0.127 0.000 0.891 60 L HN 0.424 nan 8.230 nan 0.000 0.431 61 E N 0.614 120.868 120.200 0.089 0.000 2.049 61 E HA -0.276 4.075 4.350 0.002 0.000 0.198 61 E C 2.239 178.918 176.600 0.131 0.000 1.007 61 E CA 1.846 58.289 56.400 0.071 0.000 0.809 61 E CB -0.241 29.468 29.700 0.015 0.000 0.749 61 E HN 0.473 nan 8.360 nan 0.000 0.450 62 R N -0.294 120.268 120.500 0.103 0.000 2.081 62 R HA -0.030 4.311 4.340 0.002 0.000 0.235 62 R C 2.752 179.126 176.300 0.123 0.000 1.131 62 R CA 1.275 57.433 56.100 0.096 0.000 0.960 62 R CB -0.594 29.745 30.300 0.065 0.000 0.856 62 R HN 0.446 nan 8.270 nan 0.000 0.436 63 A N 0.891 123.796 122.820 0.140 0.000 1.845 63 A HA -0.166 4.155 4.320 0.002 0.000 0.215 63 A C 1.945 179.611 177.584 0.137 0.000 1.195 63 A CA 1.276 53.374 52.037 0.101 0.000 0.616 63 A CB -0.748 18.283 19.000 0.053 0.000 0.832 63 A HN 0.201 nan 8.150 nan 0.000 0.443 64 F N 0.570 120.565 119.950 0.075 0.000 2.126 64 F HA -0.196 4.332 4.527 0.002 0.000 0.299 64 F C 2.148 177.996 175.800 0.079 0.000 1.096 64 F CA 1.889 59.943 58.000 0.090 0.000 1.255 64 F CB -0.445 38.581 39.000 0.044 0.000 0.997 64 F HN 0.213 nan 8.300 nan 0.000 0.479 65 D N -0.871 119.673 120.400 0.241 0.000 2.104 65 D HA -0.171 4.470 4.640 0.002 0.000 0.194 65 D C 2.439 178.804 176.300 0.108 0.000 0.994 65 D CA 1.640 55.724 54.000 0.140 0.000 0.830 65 D CB -0.526 40.333 40.800 0.099 0.000 0.959 65 D HN 0.169 nan 8.370 nan 0.000 0.452 66 S N -1.226 114.546 115.700 0.120 0.000 2.362 66 S HA -0.087 4.384 4.470 0.002 0.000 0.221 66 S C 1.752 176.431 174.600 0.132 0.000 1.032 66 S CA 0.305 58.569 58.200 0.107 0.000 0.973 66 S CB -0.349 62.915 63.200 0.107 0.000 0.849 66 S HN 0.195 nan 8.310 nan 0.000 0.465 67 F N 1.891 121.829 119.950 -0.020 0.000 2.293 67 F HA 0.354 4.882 4.527 0.002 0.000 0.297 67 F C 0.787 176.563 175.800 -0.041 0.000 1.089 67 F CA 0.782 58.754 58.000 -0.047 0.000 1.377 67 F CB -0.155 38.778 39.000 -0.111 0.000 1.051 67 F HN 0.113 nan 8.300 nan 0.000 0.511 68 K N 0.891 121.265 120.400 -0.044 0.000 3.653 68 K HA -0.159 4.162 4.320 0.002 0.000 0.275 68 K C -2.546 173.916 176.600 -0.231 0.000 0.962 68 K CA 0.229 56.456 56.287 -0.100 0.000 0.773 68 K CB -1.851 30.586 32.500 -0.106 0.000 1.463 68 K HN 0.223 nan 8.250 nan 0.000 0.450 69 P HA -0.056 nan 4.420 nan 0.000 0.268 69 P C 1.020 178.268 177.300 -0.087 0.000 1.205 69 P CA 0.221 63.256 63.100 -0.109 0.000 0.771 69 P CB 0.901 32.623 31.700 0.036 0.000 0.858 70 T N -0.638 113.857 114.554 -0.098 0.000 3.014 70 T HA 0.000 4.351 4.350 0.002 0.000 0.263 70 T C 0.242 174.694 174.700 -0.414 0.000 1.078 70 T CA 0.920 62.923 62.100 -0.161 0.000 1.135 70 T CB -0.536 68.312 68.868 -0.033 0.000 0.895 70 T HN 0.501 nan 8.240 nan 0.000 0.480 71 H N -0.865 118.152 119.070 -0.087 0.000 2.894 71 H HA 0.724 5.281 4.556 0.002 0.000 0.367 71 H C -1.437 173.860 175.328 -0.052 0.000 1.144 71 H CA -0.788 55.204 56.048 -0.094 0.000 1.180 71 H CB 2.211 31.848 29.762 -0.208 0.000 1.758 71 H HN 0.023 nan 8.280 nan 0.000 0.541 72 V N 2.846 122.812 119.914 0.086 0.000 2.604 72 V HA 0.417 4.538 4.120 0.002 0.000 0.305 72 V C -0.677 175.462 176.094 0.074 0.000 1.043 72 V CA -0.771 61.582 62.300 0.088 0.000 0.888 72 V CB 2.116 34.033 31.823 0.157 0.000 0.995 72 V HN 0.526 nan 8.190 nan 0.000 0.429 73 V N 3.805 123.771 119.914 0.086 0.000 2.378 73 V HA 0.339 4.460 4.120 0.002 0.000 0.288 73 V C -0.643 175.499 176.094 0.081 0.000 1.016 73 V CA -0.657 61.679 62.300 0.060 0.000 0.840 73 V CB 1.377 33.320 31.823 0.201 0.000 0.994 73 V HN 0.919 nan 8.190 nan 0.000 0.431 74 H N 3.224 122.220 119.070 -0.124 0.000 2.787 74 H HA 0.388 4.945 4.556 0.002 0.000 0.275 74 H C 0.707 175.998 175.328 -0.061 0.000 1.183 74 H CA 0.213 56.225 56.048 -0.059 0.000 1.290 74 H CB 1.400 31.137 29.762 -0.041 0.000 1.438 74 H HN 0.561 nan 8.280 nan 0.000 0.487 75 S N 2.922 118.554 115.700 -0.114 0.000 2.559 75 S HA 0.399 4.870 4.470 0.002 0.000 0.226 75 S C 0.433 174.997 174.600 -0.059 0.000 1.000 75 S CA 0.087 58.315 58.200 0.047 0.000 0.948 75 S CB -0.078 63.287 63.200 0.275 0.000 0.870 75 S HN 0.778 nan 8.310 nan 0.000 0.497 76 A N 1.572 124.264 122.820 -0.213 0.000 2.450 76 A HA 0.738 5.059 4.320 0.002 0.000 0.255 76 A C 0.161 177.689 177.584 -0.092 0.000 1.096 76 A CA 0.181 52.153 52.037 -0.109 0.000 0.778 76 A CB 0.116 19.098 19.000 -0.031 0.000 1.031 76 A HN 0.718 nan 8.150 nan 0.000 0.494 77 A N 1.539 124.385 122.820 0.043 0.000 2.547 77 A HA 0.751 5.072 4.320 0.002 0.000 0.297 77 A C -0.285 177.369 177.584 0.117 0.000 1.056 77 A CA 0.105 52.231 52.037 0.149 0.000 0.688 77 A CB 0.937 20.115 19.000 0.298 0.000 1.282 77 A HN 2.283 nan 8.150 nan 0.000 0.400 78 A N 0.868 123.730 122.820 0.070 0.000 2.312 78 A HA 0.786 5.107 4.320 0.002 0.000 0.326 78 A C -0.267 177.249 177.584 -0.113 0.000 1.172 78 A CA 0.154 52.124 52.037 -0.112 0.000 0.821 78 A CB 0.125 19.091 19.000 -0.057 0.000 1.166 78 A HN 2.056 nan 8.150 nan 0.000 0.493 79 Y N 0.555 120.688 120.300 -0.277 0.000 2.786 79 Y HA 0.136 4.687 4.550 0.002 0.000 0.307 79 Y C 1.303 177.049 175.900 -0.257 0.000 0.927 79 Y CA 0.139 57.955 58.100 -0.473 0.000 1.089 79 Y CB -0.419 37.302 38.460 -1.233 0.000 1.441 79 Y HN 0.587 nan 8.280 nan 0.000 0.584 80 K N 0.838 120.935 120.400 -0.504 0.000 2.283 80 K HA -0.081 4.240 4.320 0.002 0.000 0.202 80 K C -0.302 176.254 176.600 -0.073 0.000 1.048 80 K CA 1.653 57.789 56.287 -0.252 0.000 0.948 80 K CB 0.147 32.449 32.500 -0.331 0.000 0.742 80 K HN 0.215 nan 8.250 nan 0.000 0.458 81 D N 1.087 121.451 120.400 -0.060 0.000 2.454 81 D HA 0.220 4.861 4.640 0.002 0.000 0.247 81 D C -2.164 174.171 176.300 0.059 0.000 1.129 81 D CA -2.739 51.261 54.000 -0.001 0.000 0.877 81 D CB 1.911 42.699 40.800 -0.021 0.000 1.082 81 D HN -0.154 nan 8.370 nan 0.000 0.537 82 P HA -0.003 nan 4.420 nan 0.000 0.225 82 P C 0.363 177.827 177.300 0.274 0.000 1.148 82 P CA 0.672 63.877 63.100 0.175 0.000 0.779 82 P CB 0.512 32.304 31.700 0.153 0.000 0.780 83 D N -1.654 118.832 120.400 0.143 0.000 2.367 83 D HA -0.034 4.607 4.640 0.002 0.000 0.207 83 D C 0.388 176.573 176.300 -0.193 0.000 1.034 83 D CA 0.572 54.569 54.000 -0.004 0.000 0.861 83 D CB -0.267 40.481 40.800 -0.085 0.000 0.943 83 D HN 0.081 nan 8.370 nan 0.000 0.515 84 D N 0.410 120.814 120.400 0.007 0.000 2.713 84 D HA -0.029 4.612 4.640 0.002 0.000 0.229 84 D C 0.777 177.181 176.300 0.172 0.000 1.136 84 D CA -0.426 53.576 54.000 0.002 0.000 1.010 84 D CB -0.167 40.634 40.800 0.002 0.000 1.084 84 D HN 0.041 nan 8.370 nan 0.000 0.495 85 W N 1.714 123.027 121.300 0.021 0.000 2.363 85 W HA -0.097 4.564 4.660 0.002 0.000 0.296 85 W C 2.165 178.700 176.519 0.027 0.000 1.212 85 W CA 0.624 57.988 57.345 0.031 0.000 1.260 85 W CB -1.444 28.036 29.460 0.033 0.000 1.131 85 W HN 0.367 nan 8.180 nan 0.000 0.530 86 A N 0.466 123.422 122.820 0.227 0.000 1.883 86 A HA -0.264 4.057 4.320 0.002 0.000 0.217 86 A C 1.994 179.635 177.584 0.096 0.000 1.186 86 A CA 2.340 54.455 52.037 0.131 0.000 0.624 86 A CB -0.822 18.218 19.000 0.068 0.000 0.822 86 A HN 0.223 nan 8.150 nan 0.000 0.444 87 E N 0.485 120.731 120.200 0.077 0.000 2.051 87 E HA -0.180 4.171 4.350 0.002 0.000 0.192 87 E C 1.442 178.083 176.600 0.069 0.000 0.991 87 E CA 1.737 58.167 56.400 0.050 0.000 0.799 87 E CB -0.340 29.370 29.700 0.017 0.000 0.748 87 E HN 0.542 nan 8.360 nan 0.000 0.449 88 D N -0.159 120.306 120.400 0.108 0.000 2.097 88 D HA -0.131 4.510 4.640 0.002 0.000 0.195 88 D C 1.764 178.136 176.300 0.120 0.000 0.989 88 D CA 1.763 55.841 54.000 0.129 0.000 0.827 88 D CB -0.541 40.363 40.800 0.174 0.000 0.966 88 D HN 0.322 nan 8.370 nan 0.000 0.456 89 A N 0.849 123.739 122.820 0.117 0.000 1.898 89 A HA 0.013 4.334 4.320 0.002 0.000 0.216 89 A C 2.279 179.904 177.584 0.067 0.000 1.181 89 A CA 2.097 54.190 52.037 0.092 0.000 0.620 89 A CB -0.692 18.366 19.000 0.096 0.000 0.819 89 A HN 0.230 nan 8.150 nan 0.000 0.442 90 A N -0.942 121.913 122.820 0.060 0.000 1.845 90 A HA -0.096 4.225 4.320 0.002 0.000 0.215 90 A C 2.346 179.955 177.584 0.041 0.000 1.195 90 A CA 2.375 54.434 52.037 0.036 0.000 0.616 90 A CB -1.344 17.674 19.000 0.030 0.000 0.832 90 A HN 0.405 nan 8.150 nan 0.000 0.443 91 T N 0.539 115.125 114.554 0.055 0.000 2.737 91 T HA -0.100 4.251 4.350 0.002 0.000 0.265 91 T C 1.751 176.515 174.700 0.106 0.000 1.038 91 T CA 1.575 63.716 62.100 0.068 0.000 1.144 91 T CB -0.337 68.563 68.868 0.053 0.000 0.866 91 T HN 0.509 nan 8.240 nan 0.000 0.434 92 N N 0.443 119.213 118.700 0.116 0.000 2.368 92 N HA 0.059 4.800 4.740 0.002 0.000 0.176 92 N C 1.832 177.420 175.510 0.130 0.000 1.021 92 N CA 0.532 53.669 53.050 0.146 0.000 0.888 92 N CB -0.147 38.437 38.487 0.162 0.000 0.995 92 N HN 0.249 nan 8.380 nan 0.000 0.437 93 V N 1.127 121.096 119.914 0.090 0.000 2.403 93 V HA 0.007 4.128 4.120 0.002 0.000 0.239 93 V C 2.240 178.314 176.094 -0.034 0.000 1.041 93 V CA 0.908 63.246 62.300 0.063 0.000 1.051 93 V CB -0.433 31.434 31.823 0.072 0.000 0.704 93 V HN 0.093 nan 8.190 nan 0.000 0.472 94 Q N 0.721 120.494 119.800 -0.045 0.000 2.119 94 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 94 Q C 2.337 178.294 176.000 -0.071 0.000 0.972 94 Q CA 1.742 57.487 55.803 -0.097 0.000 0.847 94 Q CB -0.691 28.007 28.738 -0.066 0.000 0.903 94 Q HN 0.685 nan 8.270 nan 0.000 0.433 95 G N 0.440 109.239 108.800 -0.001 0.000 2.440 95 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 95 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 95 G C 1.681 176.561 174.900 -0.033 0.000 1.154 95 G CA 1.092 46.212 45.100 0.033 0.000 0.767 95 G HN 0.299 nan 8.290 nan 0.000 0.552 96 S N 0.478 116.185 115.700 0.010 0.000 2.356 96 S HA -0.052 4.419 4.470 0.002 0.000 0.223 96 S C 2.305 176.809 174.600 -0.160 0.000 1.032 96 S CA 0.972 59.115 58.200 -0.096 0.000 1.005 96 S CB -0.249 63.002 63.200 0.085 0.000 0.867 96 S HN 0.395 nan 8.310 nan 0.000 0.449 97 I N 2.332 122.805 120.570 -0.162 0.000 2.151 97 I HA -0.268 3.903 4.170 0.002 0.000 0.243 97 I C 2.076 178.076 176.117 -0.195 0.000 1.080 97 I CA 1.078 62.245 61.300 -0.222 0.000 1.339 97 I CB -0.561 37.210 38.000 -0.382 0.000 1.039 97 I HN 0.243 nan 8.210 nan 0.000 0.409 98 N N 0.509 119.105 118.700 -0.174 0.000 2.166 98 N HA -0.122 4.619 4.740 0.002 0.000 0.186 98 N C 1.900 177.279 175.510 -0.219 0.000 1.019 98 N CA 1.130 54.081 53.050 -0.165 0.000 0.856 98 N CB -0.550 37.873 38.487 -0.107 0.000 0.993 98 N HN 0.196 nan 8.380 nan 0.000 0.426 99 V N 1.396 121.172 119.914 -0.229 0.000 2.358 99 V HA -0.135 3.986 4.120 0.002 0.000 0.246 99 V C 2.382 178.307 176.094 -0.280 0.000 1.047 99 V CA 1.663 63.811 62.300 -0.253 0.000 1.035 99 V CB -0.881 30.733 31.823 -0.349 0.000 0.658 99 V HN 0.287 nan 8.190 nan 0.000 0.452 100 A N -0.247 122.438 122.820 -0.226 0.000 1.877 100 A HA -0.174 4.147 4.320 0.002 0.000 0.216 100 A C 2.292 179.765 177.584 -0.184 0.000 1.186 100 A CA 1.519 53.459 52.037 -0.161 0.000 0.620 100 A CB -0.387 18.558 19.000 -0.092 0.000 0.822 100 A HN 0.399 nan 8.150 nan 0.000 0.443 101 K N 0.037 120.318 120.400 -0.199 0.000 2.026 101 K HA -0.061 4.260 4.320 0.002 0.000 0.208 101 K C 2.266 178.700 176.600 -0.278 0.000 1.048 101 K CA 1.436 57.608 56.287 -0.193 0.000 0.929 101 K CB -0.923 31.477 32.500 -0.166 0.000 0.713 101 K HN 0.448 nan 8.250 nan 0.000 0.439 102 A N 1.423 123.973 122.820 -0.449 0.000 1.898 102 A HA -0.050 4.271 4.320 0.002 0.000 0.216 102 A C 2.412 179.497 177.584 -0.831 0.000 1.181 102 A CA 2.010 53.599 52.037 -0.747 0.000 0.620 102 A CB -0.558 17.691 19.000 -1.252 0.000 0.819 102 A HN 0.307 nan 8.150 nan 0.000 0.442 103 A N -0.963 121.448 122.820 -0.682 0.000 1.930 103 A HA -0.045 4.276 4.320 0.002 0.000 0.217 103 A C 2.438 179.960 177.584 -0.105 0.000 1.175 103 A CA 1.966 53.867 52.037 -0.225 0.000 0.627 103 A CB -0.841 18.152 19.000 -0.012 0.000 0.815 103 A HN 0.530 nan 8.150 nan 0.000 0.443 104 S N -0.285 115.334 115.700 -0.136 0.000 2.356 104 S HA -0.161 4.310 4.470 0.002 0.000 0.223 104 S C 2.214 176.772 174.600 -0.070 0.000 1.032 104 S CA 1.926 60.076 58.200 -0.084 0.000 1.005 104 S CB -0.224 62.927 63.200 -0.082 0.000 0.867 104 S HN 0.506 nan 8.310 nan 0.000 0.449 105 K N 0.920 121.262 120.400 -0.097 0.000 2.097 105 K HA 0.177 4.498 4.320 0.002 0.000 0.206 105 K C 2.258 178.843 176.600 -0.026 0.000 1.049 105 K CA 1.019 57.267 56.287 -0.065 0.000 0.933 105 K CB -1.080 31.371 32.500 -0.081 0.000 0.717 105 K HN 0.599 nan 8.250 nan 0.000 0.442 106 A N -0.539 122.278 122.820 -0.005 0.000 2.218 106 A HA 0.425 4.746 4.320 0.002 0.000 0.209 106 A C 1.619 179.227 177.584 0.040 0.000 1.168 106 A CA 0.750 52.830 52.037 0.071 0.000 0.804 106 A CB -0.482 18.668 19.000 0.250 0.000 0.834 106 A HN 0.756 nan 8.150 nan 0.000 0.482 107 G N -0.545 108.259 108.800 0.007 0.000 2.225 107 G HA2 -0.177 3.785 3.960 0.002 0.000 0.264 107 G HA3 -0.177 3.785 3.960 0.002 0.000 0.264 107 G C 0.155 175.039 174.900 -0.026 0.000 1.060 107 G CA 0.142 45.234 45.100 -0.014 0.000 0.833 107 G HN 0.731 nan 8.290 nan 0.000 0.498 108 V N 0.046 119.957 119.914 -0.006 0.000 2.694 108 V HA 0.034 4.155 4.120 0.002 0.000 0.306 108 V C 1.912 177.939 176.094 -0.111 0.000 1.054 108 V CA 1.315 63.591 62.300 -0.040 0.000 1.161 108 V CB 1.168 33.018 31.823 0.045 0.000 0.916 108 V HN 0.546 nan 8.190 nan 0.000 0.490 109 K N 3.760 124.015 120.400 -0.240 0.000 2.031 109 K HA 0.094 4.416 4.320 0.002 0.000 0.205 109 K C 0.539 177.036 176.600 -0.172 0.000 1.049 109 K CA 1.060 57.200 56.287 -0.246 0.000 0.939 109 K CB 0.116 32.372 32.500 -0.407 0.000 0.717 109 K HN 0.530 nan 8.250 nan 0.000 0.438 110 R N 0.117 120.496 120.500 -0.201 0.000 2.584 110 R HA 0.373 4.715 4.340 0.002 0.000 0.276 110 R C -1.659 174.644 176.300 0.004 0.000 1.046 110 R CA -0.543 55.537 56.100 -0.033 0.000 0.906 110 R CB 1.943 32.287 30.300 0.073 0.000 1.215 110 R HN -0.028 nan 8.270 nan 0.000 0.449 111 L N 3.583 124.822 121.223 0.026 0.000 2.341 111 L HA 0.539 4.880 4.340 0.002 0.000 0.278 111 L C -1.472 175.409 176.870 0.019 0.000 1.005 111 L CA -1.097 53.762 54.840 0.031 0.000 0.818 111 L CB 1.533 43.607 42.059 0.025 0.000 1.259 111 L HN 0.492 nan 8.230 nan 0.000 0.418 112 L N 5.029 126.240 121.223 -0.019 0.000 2.305 112 L HA 0.544 4.885 4.340 0.002 0.000 0.284 112 L C -0.908 175.790 176.870 -0.287 0.000 1.013 112 L CA 0.084 54.854 54.840 -0.117 0.000 0.819 112 L CB 1.409 43.405 42.059 -0.105 0.000 1.227 112 L HN 0.710 nan 8.230 nan 0.000 0.417 113 N N 3.428 121.961 118.700 -0.278 0.000 2.319 113 N HA 0.628 5.369 4.740 0.002 0.000 0.305 113 N C -1.678 173.610 175.510 -0.369 0.000 1.103 113 N CA -0.388 52.487 53.050 -0.292 0.000 0.815 113 N CB 1.093 39.566 38.487 -0.023 0.000 1.288 113 N HN 0.308 nan 8.380 nan 0.000 0.493 114 F N 1.006 120.994 119.950 0.063 0.000 2.436 114 F HA 0.442 4.970 4.527 0.001 0.000 0.340 114 F C 0.336 176.129 175.800 -0.012 0.000 1.113 114 F CA -0.701 57.320 58.000 0.036 0.000 1.022 114 F CB 1.633 40.658 39.000 0.041 0.000 1.128 114 F HN 0.397 nan 8.300 nan 0.000 0.466 115 Q N 1.291 121.183 119.800 0.153 0.000 2.342 115 Q HA 0.411 4.752 4.340 0.002 0.000 0.267 115 Q C -0.429 175.534 176.000 -0.062 0.000 1.038 115 Q CA -0.588 55.216 55.803 0.000 0.000 0.832 115 Q CB 1.994 30.701 28.738 -0.050 0.000 1.323 115 Q HN 0.705 nan 8.270 nan 0.000 0.448 116 T N 1.718 116.164 114.554 -0.181 0.000 2.897 116 T HA 0.525 4.876 4.350 0.002 0.000 0.294 116 T C 0.825 175.396 174.700 -0.216 0.000 1.004 116 T CA 0.193 62.155 62.100 -0.230 0.000 1.106 116 T CB 0.758 69.349 68.868 -0.461 0.000 0.949 116 T HN 0.714 nan 8.240 nan 0.000 0.520 117 A N 4.324 127.075 122.820 -0.115 0.000 2.225 117 A HA 0.095 4.416 4.320 0.002 0.000 0.215 117 A C 2.209 179.768 177.584 -0.041 0.000 1.164 117 A CA 0.875 52.913 52.037 0.001 0.000 0.710 117 A CB -0.774 18.283 19.000 0.095 0.000 0.780 117 A HN 0.906 nan 8.150 nan 0.000 0.473 118 L N -0.109 121.011 121.223 -0.172 0.000 2.261 118 L HA -0.269 4.073 4.340 0.002 0.000 0.216 118 L C 2.820 179.550 176.870 -0.235 0.000 1.114 118 L CA 1.187 55.895 54.840 -0.220 0.000 0.777 118 L CB -1.002 40.860 42.059 -0.328 0.000 0.910 118 L HN 0.806 nan 8.230 nan 0.000 0.440 119 C N -1.631 117.489 119.300 -0.300 0.000 2.410 119 C HA -0.207 4.254 4.460 0.002 0.000 0.281 119 C C 2.394 177.228 174.990 -0.260 0.000 1.318 119 C CA 0.159 58.975 59.018 -0.336 0.000 1.776 119 C CB -1.461 26.002 27.740 -0.462 0.000 1.942 119 C HN 0.472 nan 8.230 nan 0.000 0.508 120 Y N 2.405 122.672 120.300 -0.055 0.000 2.544 120 Y HA 0.362 4.913 4.550 0.002 0.000 0.286 120 Y C 2.207 178.126 175.900 0.032 0.000 1.141 120 Y CA 0.688 58.779 58.100 -0.015 0.000 1.299 120 Y CB -1.004 37.448 38.460 -0.014 0.000 1.030 120 Y HN 0.651 nan 8.280 nan 0.000 0.543 121 G N 0.924 109.830 108.800 0.177 0.000 2.596 121 G HA2 -0.361 3.600 3.960 0.002 0.000 0.295 121 G HA3 -0.361 3.600 3.960 0.002 0.000 0.295 121 G C 0.020 175.114 174.900 0.324 0.000 1.240 121 G CA -0.075 45.210 45.100 0.309 0.000 0.985 121 G HN 0.326 nan 8.290 nan 0.000 0.555 122 R N 2.167 122.841 120.500 0.290 0.000 2.248 122 R HA 0.371 4.712 4.340 0.002 0.000 0.337 122 R C -1.992 174.360 176.300 0.086 0.000 1.085 122 R CA -0.944 55.240 56.100 0.140 0.000 0.934 122 R CB 0.727 31.042 30.300 0.025 0.000 1.034 122 R HN 0.393 nan 8.270 nan 0.000 0.465 123 P HA 0.054 nan 4.420 nan 0.000 0.275 123 P C 0.103 177.400 177.300 -0.006 0.000 1.228 123 P CA -0.126 62.983 63.100 0.014 0.000 0.786 123 P CB 1.298 32.970 31.700 -0.045 0.000 0.927 124 A N 2.193 125.005 122.820 -0.013 0.000 1.972 124 A HA 0.004 4.325 4.320 0.002 0.000 0.219 124 A C 1.202 178.769 177.584 -0.028 0.000 1.169 124 A CA 1.705 53.732 52.037 -0.017 0.000 0.635 124 A CB -0.591 18.400 19.000 -0.015 0.000 0.810 124 A HN 0.647 nan 8.150 nan 0.000 0.446 125 T N -1.997 112.530 114.554 -0.046 0.000 2.843 125 T HA 0.515 4.866 4.350 0.002 0.000 0.302 125 T C -1.421 173.238 174.700 -0.068 0.000 1.232 125 T CA 0.153 62.223 62.100 -0.049 0.000 1.009 125 T CB 1.585 70.426 68.868 -0.044 0.000 1.254 125 T HN 0.805 nan 8.240 nan 0.000 0.504 126 V N 1.548 121.427 119.914 -0.058 0.000 2.823 126 V HA 0.882 5.003 4.120 0.002 0.000 0.312 126 V C -2.573 173.488 176.094 -0.055 0.000 1.072 126 V CA -2.133 60.127 62.300 -0.066 0.000 0.937 126 V CB 0.745 32.535 31.823 -0.057 0.000 1.013 126 V HN 0.797 nan 8.190 nan 0.000 0.430 127 P HA 0.436 nan 4.420 nan 0.000 0.269 127 P C -0.405 176.833 177.300 -0.103 0.000 1.215 127 P CA -0.192 62.866 63.100 -0.069 0.000 0.780 127 P CB 0.404 32.078 31.700 -0.042 0.000 0.898 128 I N 3.646 124.116 120.570 -0.166 0.000 2.436 128 I HA 0.129 4.300 4.170 0.002 0.000 0.289 128 I C -1.942 174.034 176.117 -0.236 0.000 1.083 128 I CA -1.901 59.225 61.300 -0.290 0.000 1.372 128 I CB 0.327 37.971 38.000 -0.593 0.000 1.408 128 I HN 0.183 nan 8.210 nan 0.000 0.516 129 P HA 0.015 nan 4.420 nan 0.000 0.269 129 P C 0.743 178.001 177.300 -0.070 0.000 1.215 129 P CA -0.262 62.788 63.100 -0.083 0.000 0.780 129 P CB 0.837 32.507 31.700 -0.050 0.000 0.898 130 I N 2.241 122.816 120.570 0.009 0.000 2.567 130 I HA -0.190 3.981 4.170 0.002 0.000 0.257 130 I C 1.148 177.302 176.117 0.061 0.000 1.184 130 I CA 1.587 62.925 61.300 0.064 0.000 1.451 130 I CB -0.683 37.346 38.000 0.048 0.000 1.089 130 I HN 0.292 nan 8.210 nan 0.000 0.441 131 D N -0.863 119.552 120.400 0.025 0.000 2.328 131 D HA 0.020 4.661 4.640 0.002 0.000 0.226 131 D C 0.757 177.081 176.300 0.040 0.000 1.066 131 D CA 0.044 54.057 54.000 0.022 0.000 0.861 131 D CB -0.668 40.134 40.800 0.002 0.000 0.912 131 D HN 0.178 nan 8.370 nan 0.000 0.521 132 S N 2.457 118.191 115.700 0.057 0.000 2.560 132 S HA 0.198 4.669 4.470 0.002 0.000 0.284 132 S C -1.971 172.722 174.600 0.154 0.000 1.327 132 S CA -0.780 57.462 58.200 0.071 0.000 1.055 132 S CB 0.601 63.788 63.200 -0.022 0.000 0.868 132 S HN 0.302 nan 8.310 nan 0.000 0.506 133 P HA 0.138 nan 4.420 nan 0.000 0.272 133 P C -0.265 177.114 177.300 0.132 0.000 1.230 133 P CA -0.440 62.713 63.100 0.088 0.000 0.788 133 P CB 0.070 31.799 31.700 0.048 0.000 0.949 134 T N -2.269 112.307 114.554 0.036 0.000 2.869 134 T HA 0.574 4.925 4.350 0.002 0.000 0.295 134 T C 0.302 175.008 174.700 0.011 0.000 0.987 134 T CA -0.586 61.501 62.100 -0.022 0.000 1.109 134 T CB 0.491 69.290 68.868 -0.115 0.000 0.932 134 T HN 0.506 nan 8.240 nan 0.000 0.518 135 A N 3.819 126.658 122.820 0.033 0.000 3.368 135 A HA 0.481 4.802 4.320 0.002 0.000 0.211 135 A C -2.715 174.939 177.584 0.116 0.000 1.004 135 A CA -1.065 51.014 52.037 0.069 0.000 1.059 135 A CB 0.338 19.395 19.000 0.094 0.000 1.298 135 A HN 0.721 nan 8.150 nan 0.000 0.613 136 P HA 0.472 nan 4.420 nan 0.000 0.274 136 P C -0.254 177.072 177.300 0.044 0.000 1.237 136 P CA -0.090 62.982 63.100 -0.047 0.000 0.793 136 P CB 0.468 32.079 31.700 -0.148 0.000 0.977 137 F N -2.059 117.861 119.950 -0.050 0.000 2.880 137 F HA 0.327 4.855 4.527 0.002 0.000 0.328 137 F C 0.050 175.815 175.800 -0.058 0.000 1.146 137 F CA -0.579 57.388 58.000 -0.055 0.000 1.135 137 F CB -0.445 38.537 39.000 -0.030 0.000 1.151 137 F HN 0.217 nan 8.300 nan 0.000 0.523 138 T N -3.273 111.077 114.554 -0.341 0.000 2.916 138 T HA 0.370 4.721 4.350 0.002 0.000 0.292 138 T C 0.828 175.436 174.700 -0.152 0.000 1.055 138 T CA 0.089 62.065 62.100 -0.207 0.000 1.009 138 T CB 1.706 70.439 68.868 -0.224 0.000 1.118 138 T HN 0.025 nan 8.240 nan 0.000 0.497 139 S N 0.047 115.689 115.700 -0.097 0.000 2.359 139 S HA -0.184 4.287 4.470 0.002 0.000 0.224 139 S C 1.617 176.261 174.600 0.074 0.000 1.035 139 S CA 1.332 59.486 58.200 -0.077 0.000 1.018 139 S CB -0.947 62.297 63.200 0.073 0.000 0.876 139 S HN 0.694 nan 8.310 nan 0.000 0.448 140 Y N 2.209 122.496 120.300 -0.021 0.000 2.097 140 Y HA -0.021 4.530 4.550 0.002 0.000 0.282 140 Y C 2.540 178.404 175.900 -0.059 0.000 1.152 140 Y CA 1.409 59.508 58.100 -0.001 0.000 1.136 140 Y CB -1.305 37.166 38.460 0.019 0.000 0.975 140 Y HN 0.284 nan 8.280 nan 0.000 0.498 141 G N 0.107 108.805 108.800 -0.169 0.000 2.418 141 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 141 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 141 G C 1.873 176.656 174.900 -0.195 0.000 1.158 141 G CA 1.296 46.219 45.100 -0.294 0.000 0.771 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 I N 1.706 122.192 120.570 -0.140 0.000 2.179 142 I HA -0.202 3.969 4.170 0.002 0.000 0.242 142 I C 3.216 179.300 176.117 -0.056 0.000 1.088 142 I CA 1.613 62.852 61.300 -0.103 0.000 1.357 142 I CB -0.279 37.648 38.000 -0.122 0.000 1.051 142 I HN 0.326 nan 8.210 nan 0.000 0.409 143 S N 0.567 116.256 115.700 -0.018 0.000 2.368 143 S HA -0.129 4.342 4.470 0.002 0.000 0.224 143 S C 2.028 176.650 174.600 0.038 0.000 1.029 143 S CA 0.691 58.914 58.200 0.039 0.000 0.988 143 S CB -0.298 62.956 63.200 0.090 0.000 0.838 143 S HN 0.264 nan 8.310 nan 0.000 0.462 144 K N 1.149 121.542 120.400 -0.013 0.000 2.148 144 K HA 0.032 4.353 4.320 0.002 0.000 0.204 144 K C 2.297 178.858 176.600 -0.064 0.000 1.050 144 K CA 1.449 57.708 56.287 -0.047 0.000 0.942 144 K CB -1.092 31.288 32.500 -0.201 0.000 0.724 144 K HN 0.491 nan 8.250 nan 0.000 0.446 145 T N 1.242 115.737 114.554 -0.098 0.000 2.737 145 T HA -0.104 4.247 4.350 0.002 0.000 0.265 145 T C 1.959 176.627 174.700 -0.055 0.000 1.038 145 T CA 1.509 63.546 62.100 -0.105 0.000 1.144 145 T CB -0.156 68.638 68.868 -0.124 0.000 0.866 145 T HN 0.308 nan 8.240 nan 0.000 0.434 146 A N 1.338 124.153 122.820 -0.008 0.000 1.898 146 A HA 0.175 4.496 4.320 0.002 0.000 0.216 146 A C 2.623 180.316 177.584 0.182 0.000 1.181 146 A CA 1.768 53.836 52.037 0.052 0.000 0.620 146 A CB -1.356 17.715 19.000 0.118 0.000 0.819 146 A HN 0.500 nan 8.150 nan 0.000 0.442 147 G N -0.418 108.485 108.800 0.171 0.000 2.446 147 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 147 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 147 G C 1.489 176.483 174.900 0.155 0.000 1.168 147 G CA 1.153 46.373 45.100 0.200 0.000 0.771 147 G HN 0.662 nan 8.290 nan 0.000 0.551 148 E N 0.460 120.704 120.200 0.073 0.000 2.077 148 E HA -0.081 4.270 4.350 0.002 0.000 0.193 148 E C 2.790 179.393 176.600 0.006 0.000 0.989 148 E CA 1.021 57.440 56.400 0.031 0.000 0.800 148 E CB -0.246 29.438 29.700 -0.026 0.000 0.746 148 E HN 0.347 nan 8.360 nan 0.000 0.452 149 A N 0.219 123.017 122.820 -0.038 0.000 1.933 149 A HA -0.146 4.175 4.320 0.002 0.000 0.218 149 A C 1.875 179.369 177.584 -0.149 0.000 1.175 149 A CA 1.119 53.080 52.037 -0.127 0.000 0.628 149 A CB -0.792 18.082 19.000 -0.210 0.000 0.814 149 A HN 0.329 nan 8.150 nan 0.000 0.444 150 F N -0.009 119.923 119.950 -0.029 0.000 2.171 150 F HA -0.087 4.441 4.527 0.002 0.000 0.300 150 F C 2.088 177.865 175.800 -0.038 0.000 1.090 150 F CA 1.248 59.228 58.000 -0.033 0.000 1.293 150 F CB -0.447 38.534 39.000 -0.032 0.000 1.013 150 F HN 0.093 nan 8.300 nan 0.000 0.486 151 L N -0.989 120.319 121.223 0.141 0.000 2.131 151 L HA -0.240 4.101 4.340 0.002 0.000 0.210 151 L C 2.319 179.207 176.870 0.031 0.000 1.092 151 L CA 0.750 55.627 54.840 0.061 0.000 0.759 151 L CB -0.501 41.585 42.059 0.044 0.000 0.903 151 L HN 0.128 nan 8.230 nan 0.000 0.435 152 M N -1.155 118.452 119.600 0.012 0.000 2.460 152 M HA -0.131 4.350 4.480 0.002 0.000 0.263 152 M C 2.002 178.293 176.300 -0.014 0.000 1.071 152 M CA 1.439 56.733 55.300 -0.010 0.000 1.096 152 M CB -0.686 31.892 32.600 -0.037 0.000 1.408 152 M HN 0.336 nan 8.290 nan 0.000 0.463 153 M N -1.170 118.427 119.600 -0.006 0.000 2.595 153 M HA 0.007 4.488 4.480 0.002 0.000 0.248 153 M C 0.926 177.231 176.300 0.010 0.000 1.119 153 M CA 0.030 55.329 55.300 -0.002 0.000 1.079 153 M CB -0.099 32.506 32.600 0.009 0.000 1.472 153 M HN 0.036 nan 8.290 nan 0.000 0.501 154 S N 1.496 117.202 115.700 0.011 0.000 2.579 154 S HA -0.017 4.454 4.470 0.002 0.000 0.275 154 S C 0.851 175.448 174.600 -0.006 0.000 1.345 154 S CA -0.436 57.764 58.200 0.000 0.000 1.031 154 S CB 0.609 63.804 63.200 -0.007 0.000 0.892 154 S HN 0.467 nan 8.310 nan 0.000 0.529 155 D N 2.219 122.611 120.400 -0.013 0.000 2.347 155 D HA -0.015 4.626 4.640 0.002 0.000 0.213 155 D C 0.472 176.764 176.300 -0.014 0.000 0.985 155 D CA 0.145 54.138 54.000 -0.013 0.000 0.879 155 D CB -0.542 40.249 40.800 -0.016 0.000 0.919 155 D HN 0.235 nan 8.370 nan 0.000 0.526 156 V N 2.022 121.926 119.914 -0.017 0.000 2.585 156 V HA 0.136 4.257 4.120 0.002 0.000 0.296 156 V C -2.008 174.085 176.094 -0.001 0.000 1.035 156 V CA -1.185 61.106 62.300 -0.015 0.000 1.084 156 V CB 0.662 32.474 31.823 -0.020 0.000 0.953 156 V HN 0.017 nan 8.190 nan 0.000 0.483 157 P HA 0.165 nan 4.420 nan 0.000 0.263 157 P C -0.806 176.517 177.300 0.039 0.000 1.195 157 P CA 0.272 63.387 63.100 0.024 0.000 0.762 157 P CB 0.462 32.176 31.700 0.023 0.000 0.799 158 V N 5.100 125.049 119.914 0.058 0.000 2.588 158 V HA 0.343 4.464 4.120 0.002 0.000 0.304 158 V C -0.082 176.084 176.094 0.121 0.000 1.042 158 V CA -0.684 61.655 62.300 0.066 0.000 0.877 158 V CB 2.583 34.430 31.823 0.041 0.000 0.996 158 V HN 0.159 nan 8.190 nan 0.000 0.425 159 V N 3.159 123.152 119.914 0.131 0.000 2.448 159 V HA 0.576 4.697 4.120 0.002 0.000 0.295 159 V C 0.014 176.187 176.094 0.132 0.000 1.025 159 V CA -0.281 62.148 62.300 0.216 0.000 0.859 159 V CB 1.967 33.919 31.823 0.216 0.000 0.988 159 V HN 0.849 nan 8.190 nan 0.000 0.431 160 S N 5.867 121.668 115.700 0.168 0.000 2.640 160 S HA 0.645 5.116 4.470 0.002 0.000 0.320 160 S C -0.817 173.878 174.600 0.157 0.000 1.097 160 S CA -0.576 57.685 58.200 0.102 0.000 1.092 160 S CB 0.381 63.611 63.200 0.049 0.000 0.988 160 S HN 0.578 nan 8.310 nan 0.000 0.470 161 L N 5.077 126.404 121.223 0.173 0.000 2.257 161 L HA 0.522 4.863 4.340 0.002 0.000 0.290 161 L C 0.151 177.125 176.870 0.174 0.000 1.044 161 L CA -0.758 54.199 54.840 0.194 0.000 0.810 161 L CB 0.791 42.981 42.059 0.218 0.000 1.193 161 L HN 0.480 nan 8.230 nan 0.000 0.425 162 R N 3.855 124.431 120.500 0.126 0.000 2.267 162 R HA 0.502 4.843 4.340 0.002 0.000 0.319 162 R C -0.792 175.567 176.300 0.098 0.000 1.067 162 R CA 0.076 56.230 56.100 0.090 0.000 0.936 162 R CB 0.482 30.849 30.300 0.112 0.000 1.006 162 R HN 0.491 nan 8.270 nan 0.000 0.452 163 L N 2.549 123.803 121.223 0.052 0.000 2.317 163 L HA 0.579 4.920 4.340 0.002 0.000 0.281 163 L C 0.617 177.479 176.870 -0.013 0.000 1.024 163 L CA -1.097 53.752 54.840 0.015 0.000 0.810 163 L CB 1.809 43.837 42.059 -0.053 0.000 1.240 163 L HN 0.693 nan 8.230 nan 0.000 0.427 164 A N 3.004 125.823 122.820 -0.001 0.000 2.387 164 A HA 0.127 4.448 4.320 0.002 0.000 0.251 164 A C 0.133 177.643 177.584 -0.123 0.000 1.113 164 A CA -0.347 51.657 52.037 -0.054 0.000 0.794 164 A CB -0.006 18.995 19.000 0.002 0.000 1.069 164 A HN 0.797 nan 8.150 nan 0.000 0.506 165 N N 0.174 118.746 118.700 -0.213 0.000 2.416 165 N HA 0.223 4.964 4.740 0.002 0.000 0.265 165 N C -0.643 174.803 175.510 -0.106 0.000 1.195 165 N CA 0.085 53.012 53.050 -0.206 0.000 0.943 165 N CB 0.825 39.105 38.487 -0.344 0.000 1.115 165 N HN 0.330 nan 8.380 nan 0.000 0.481 166 V N 2.210 122.020 119.914 -0.174 0.000 2.546 166 V HA 0.260 4.381 4.120 0.002 0.000 0.284 166 V C 0.947 176.937 176.094 -0.173 0.000 1.050 166 V CA -0.405 61.769 62.300 -0.211 0.000 0.981 166 V CB 1.205 32.744 31.823 -0.473 0.000 0.990 166 V HN 0.695 nan 8.190 nan 0.000 0.474 167 T N 1.143 115.616 114.554 -0.137 0.000 2.932 167 T HA 0.953 5.304 4.350 0.002 0.000 0.289 167 T C -0.037 174.516 174.700 -0.245 0.000 1.039 167 T CA -0.036 61.965 62.100 -0.165 0.000 1.024 167 T CB 2.050 70.845 68.868 -0.122 0.000 1.090 167 T HN 1.509 nan 8.240 nan 0.000 0.496 168 G N 0.904 109.500 108.800 -0.339 0.000 2.352 168 G HA2 0.410 4.371 3.960 0.002 0.000 0.283 168 G HA3 0.410 4.371 3.960 0.002 0.000 0.283 168 G C -3.382 171.107 174.900 -0.685 0.000 1.308 168 G CA -1.066 43.784 45.100 -0.417 0.000 0.892 168 G HN 0.721 nan 8.290 nan 0.000 0.504 169 P HA 0.305 nan 4.420 nan 0.000 0.261 169 P C 0.491 177.180 177.300 -1.017 0.000 1.183 169 P CA 0.686 62.908 63.100 -1.464 0.000 0.761 169 P CB 0.302 31.665 31.700 -0.561 0.000 0.785 170 R N -0.954 118.743 120.500 -1.339 0.000 3.892 170 R HA -0.200 4.141 4.340 0.002 0.000 0.441 170 R C 0.119 176.310 176.300 -0.182 0.000 1.052 170 R CA 0.192 56.063 56.100 -0.383 0.000 1.190 170 R CB -2.090 28.129 30.300 -0.135 0.000 1.808 170 R HN 0.316 nan 8.270 nan 0.000 0.538 171 L N 0.808 121.884 121.223 -0.245 0.000 2.530 171 L HA 0.296 4.637 4.340 0.002 0.000 0.273 171 L C 0.912 177.840 176.870 0.096 0.000 1.141 171 L CA 1.097 55.886 54.840 -0.086 0.000 0.905 171 L CB 1.124 43.107 42.059 -0.126 0.000 1.202 171 L HN 0.212 nan 8.230 nan 0.000 0.473 172 A N 6.694 129.549 122.820 0.059 0.000 2.571 172 A HA 0.418 4.739 4.320 0.002 0.000 0.274 172 A C 0.199 177.790 177.584 0.012 0.000 1.196 172 A CA -0.012 52.058 52.037 0.055 0.000 0.957 172 A CB -0.424 18.616 19.000 0.066 0.000 1.150 172 A HN 0.739 nan 8.150 nan 0.000 0.539 173 I N -5.414 115.161 120.570 0.009 0.000 3.108 173 I HA 0.928 5.099 4.170 0.002 0.000 0.312 173 I C 0.397 176.501 176.117 -0.022 0.000 1.095 173 I CA -0.533 60.762 61.300 -0.009 0.000 1.000 173 I CB 1.795 39.795 38.000 -0.000 0.000 1.229 173 I HN 0.627 nan 8.210 nan 0.000 0.454 174 G N 2.697 111.470 108.800 -0.046 0.000 2.685 174 G HA2 -0.092 3.870 3.960 0.002 0.000 0.387 174 G HA3 -0.092 3.870 3.960 0.002 0.000 0.387 174 G C -2.507 172.291 174.900 -0.171 0.000 1.324 174 G CA -0.210 44.850 45.100 -0.066 0.000 0.878 174 G HN 0.605 nan 8.290 nan 0.000 0.527 175 P HA 0.024 nan 4.420 nan 0.000 0.219 175 P C 2.143 179.054 177.300 -0.648 0.000 1.150 175 P CA 1.488 64.182 63.100 -0.676 0.000 0.814 175 P CB 0.067 31.465 31.700 -0.502 0.000 0.787 176 I N 1.724 122.169 120.570 -0.208 0.000 2.090 176 I HA -0.140 4.031 4.170 0.002 0.000 0.236 176 I C -0.248 175.914 176.117 0.075 0.000 1.064 176 I CA 1.962 63.244 61.300 -0.030 0.000 1.324 176 I CB -2.253 35.750 38.000 0.004 0.000 1.044 176 I HN 0.021 nan 8.210 nan 0.000 0.399 177 P HA -0.092 nan 4.420 nan 0.000 0.221 177 P C 1.541 178.818 177.300 -0.039 0.000 1.150 177 P CA 1.488 64.534 63.100 -0.090 0.000 0.800 177 P CB -0.215 31.351 31.700 -0.223 0.000 0.787 178 T N 0.166 114.654 114.554 -0.109 0.000 2.643 178 T HA -0.117 4.234 4.350 0.002 0.000 0.264 178 T C 1.492 176.232 174.700 0.068 0.000 1.045 178 T CA 1.412 63.453 62.100 -0.099 0.000 1.155 178 T CB -0.868 67.852 68.868 -0.247 0.000 0.863 178 T HN -0.061 nan 8.240 nan 0.000 0.420 179 F N 0.329 120.325 119.950 0.077 0.000 2.202 179 F HA 0.022 4.550 4.527 0.002 0.000 0.301 179 F C 2.154 177.993 175.800 0.064 0.000 1.082 179 F CA -0.139 57.912 58.000 0.085 0.000 1.313 179 F CB -1.341 37.713 39.000 0.090 0.000 1.024 179 F HN 0.196 nan 8.300 nan 0.000 0.495 180 Y N 1.266 121.649 120.300 0.139 0.000 2.089 180 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 180 Y C 2.636 178.554 175.900 0.029 0.000 1.139 180 Y CA 2.547 60.691 58.100 0.072 0.000 1.123 180 Y CB -0.581 37.914 38.460 0.059 0.000 0.980 180 Y HN -0.189 nan 8.280 nan 0.000 0.493 181 K N 0.428 120.887 120.400 0.098 0.000 2.097 181 K HA -0.081 4.240 4.320 0.002 0.000 0.206 181 K C 2.068 178.661 176.600 -0.012 0.000 1.049 181 K CA 1.614 57.901 56.287 -0.001 0.000 0.933 181 K CB -0.408 32.110 32.500 0.029 0.000 0.717 181 K HN 0.418 nan 8.250 nan 0.000 0.442 182 R N 0.384 120.917 120.500 0.054 0.000 2.062 182 R HA 0.136 4.477 4.340 0.002 0.000 0.229 182 R C 2.541 178.866 176.300 0.042 0.000 1.128 182 R CA 1.206 57.351 56.100 0.076 0.000 0.960 182 R CB -0.869 29.525 30.300 0.157 0.000 0.855 182 R HN 0.299 nan 8.270 nan 0.000 0.432 183 L N 1.024 122.264 121.223 0.027 0.000 2.046 183 L HA -0.143 4.198 4.340 0.002 0.000 0.208 183 L C 2.538 179.359 176.870 -0.082 0.000 1.077 183 L CA 1.464 56.286 54.840 -0.031 0.000 0.747 183 L CB -0.401 41.601 42.059 -0.095 0.000 0.896 183 L HN 0.150 nan 8.230 nan 0.000 0.432 184 K N 0.145 120.452 120.400 -0.154 0.000 2.057 184 K HA -0.111 4.210 4.320 0.002 0.000 0.207 184 K C 1.972 178.510 176.600 -0.105 0.000 1.049 184 K CA 1.360 57.540 56.287 -0.178 0.000 0.931 184 K CB -0.212 32.095 32.500 -0.321 0.000 0.714 184 K HN 0.269 nan 8.250 nan 0.000 0.440 185 A N 0.523 123.297 122.820 -0.077 0.000 2.235 185 A HA 0.124 4.445 4.320 0.002 0.000 0.208 185 A C 1.339 178.914 177.584 -0.016 0.000 1.172 185 A CA 0.772 52.786 52.037 -0.038 0.000 0.786 185 A CB -0.596 18.391 19.000 -0.022 0.000 0.804 185 A HN 0.427 nan 8.150 nan 0.000 0.479 186 G N -0.660 108.131 108.800 -0.015 0.000 2.296 186 G HA2 -0.328 3.633 3.960 0.002 0.000 0.282 186 G HA3 -0.328 3.633 3.960 0.002 0.000 0.282 186 G C 0.207 175.125 174.900 0.031 0.000 1.014 186 G CA 0.854 45.958 45.100 0.007 0.000 0.812 186 G HN 0.705 nan 8.290 nan 0.000 0.508 187 Q N -0.564 119.262 119.800 0.044 0.000 2.396 187 Q HA 0.491 4.832 4.340 0.002 0.000 0.221 187 Q C 0.521 176.579 176.000 0.097 0.000 1.025 187 Q CA -0.186 55.656 55.803 0.065 0.000 0.946 187 Q CB 0.562 29.341 28.738 0.068 0.000 1.224 187 Q HN 0.152 nan 8.270 nan 0.000 0.539 188 K N 0.342 120.807 120.400 0.107 0.000 2.258 188 K HA 0.330 4.651 4.320 0.002 0.000 0.284 188 K C -0.751 175.957 176.600 0.180 0.000 1.051 188 K CA -0.481 55.882 56.287 0.126 0.000 0.923 188 K CB 0.447 33.010 32.500 0.106 0.000 1.046 188 K HN 0.572 nan 8.250 nan 0.000 0.474 189 C N 2.311 121.722 119.300 0.185 0.000 2.486 189 C HA 0.894 5.355 4.460 0.002 0.000 0.348 189 C C -0.343 174.753 174.990 0.177 0.000 1.203 189 C CA -0.966 58.178 59.018 0.212 0.000 1.911 189 C CB 0.008 27.914 27.740 0.276 0.000 2.340 189 C HN 0.959 nan 8.230 nan 0.000 0.511 190 F N -0.618 119.392 119.950 0.100 0.000 2.626 190 F HA 0.763 5.291 4.527 0.002 0.000 0.311 190 F C -1.005 174.861 175.800 0.111 0.000 1.088 190 F CA -1.104 56.902 58.000 0.010 0.000 0.949 190 F CB 0.438 39.460 39.000 0.037 0.000 1.322 190 F HN 0.440 nan 8.300 nan 0.000 0.461 191 C N 2.244 121.608 119.300 0.107 0.000 2.408 191 C HA 0.719 5.180 4.460 0.002 0.000 0.321 191 C C 0.097 175.248 174.990 0.268 0.000 1.245 191 C CA -0.724 58.371 59.018 0.128 0.000 1.523 191 C CB 0.949 28.689 27.740 -0.001 0.000 2.178 191 C HN 0.988 nan 8.230 nan 0.000 0.488 192 S N 0.980 116.847 115.700 0.279 0.000 2.576 192 S HA 0.137 4.608 4.470 0.002 0.000 0.276 192 S C -0.161 174.538 174.600 0.164 0.000 1.339 192 S CA -0.106 58.242 58.200 0.246 0.000 1.039 192 S CB 0.599 63.938 63.200 0.231 0.000 0.902 192 S HN 0.747 nan 8.310 nan 0.000 0.516 193 D N 2.076 122.551 120.400 0.126 0.000 2.608 193 D HA 0.253 4.894 4.640 0.002 0.000 0.224 193 D C 0.109 176.463 176.300 0.090 0.000 1.123 193 D CA -0.014 54.041 54.000 0.091 0.000 1.030 193 D CB -0.686 40.153 40.800 0.065 0.000 1.093 193 D HN 0.736 nan 8.370 nan 0.000 0.497 194 T N -1.802 112.817 114.554 0.108 0.000 2.901 194 T HA 0.677 5.028 4.350 0.002 0.000 0.293 194 T C -0.479 174.284 174.700 0.105 0.000 1.084 194 T CA -0.866 61.293 62.100 0.099 0.000 1.008 194 T CB 1.749 70.683 68.868 0.110 0.000 1.170 194 T HN -0.134 nan 8.240 nan 0.000 0.509 195 V N 1.903 121.863 119.914 0.077 0.000 2.656 195 V HA 0.798 4.919 4.120 0.002 0.000 0.307 195 V C -0.547 175.575 176.094 0.045 0.000 1.051 195 V CA -0.883 61.458 62.300 0.069 0.000 0.893 195 V CB 1.805 33.638 31.823 0.018 0.000 0.999 195 V HN 0.862 nan 8.190 nan 0.000 0.426 196 R N 1.968 122.505 120.500 0.062 0.000 2.836 196 R HA 0.564 4.906 4.340 0.002 0.000 0.269 196 R C -1.537 174.693 176.300 -0.118 0.000 1.010 196 R CA -0.854 55.188 56.100 -0.096 0.000 0.930 196 R CB 2.136 32.278 30.300 -0.263 0.000 1.218 196 R HN 0.910 nan 8.270 nan 0.000 0.473 197 D N 0.014 120.270 120.400 -0.240 0.000 2.228 197 D HA 0.531 5.172 4.640 0.002 0.000 0.247 197 D C -0.677 175.390 176.300 -0.389 0.000 0.995 197 D CA -0.305 53.625 54.000 -0.116 0.000 0.903 197 D CB 0.863 41.666 40.800 0.006 0.000 1.205 197 D HN 0.169 nan 8.370 nan 0.000 0.459 198 F N -0.371 119.698 119.950 0.198 0.000 2.556 198 F HA 0.464 4.992 4.527 0.002 0.000 0.314 198 F C -0.750 175.117 175.800 0.111 0.000 1.106 198 F CA -1.141 56.946 58.000 0.144 0.000 0.911 198 F CB 2.125 41.241 39.000 0.193 0.000 1.190 198 F HN 0.202 nan 8.300 nan 0.000 0.448 199 L N 2.810 124.151 121.223 0.197 0.000 2.381 199 L HA 0.499 4.840 4.340 0.002 0.000 0.274 199 L C -0.778 176.137 176.870 0.075 0.000 0.988 199 L CA -0.339 54.586 54.840 0.142 0.000 0.824 199 L CB 1.538 43.677 42.059 0.132 0.000 1.263 199 L HN 0.575 nan 8.230 nan 0.000 0.410 200 D N 3.024 123.462 120.400 0.064 0.000 2.414 200 D HA 0.045 4.686 4.640 0.002 0.000 0.242 200 D C 1.257 177.567 176.300 0.016 0.000 1.129 200 D CA 0.047 54.049 54.000 0.003 0.000 0.885 200 D CB 1.151 41.947 40.800 -0.006 0.000 1.198 200 D HN 0.661 nan 8.370 nan 0.000 0.437 201 M N 3.193 122.764 119.600 -0.049 0.000 2.103 201 M HA -0.267 4.214 4.480 0.002 0.000 0.255 201 M C 2.021 178.333 176.300 0.020 0.000 1.074 201 M CA 2.327 57.607 55.300 -0.032 0.000 1.090 201 M CB -0.833 31.697 32.600 -0.117 0.000 1.325 201 M HN 0.572 nan 8.290 nan 0.000 0.403 202 S N -0.704 114.989 115.700 -0.012 0.000 2.374 202 S HA -0.214 4.257 4.470 0.002 0.000 0.227 202 S C 1.742 176.361 174.600 0.031 0.000 1.037 202 S CA 1.782 59.973 58.200 -0.015 0.000 1.024 202 S CB -1.000 62.194 63.200 -0.009 0.000 0.861 202 S HN 0.600 nan 8.310 nan 0.000 0.456 203 D N 0.339 120.805 120.400 0.110 0.000 2.183 203 D HA 0.027 4.668 4.640 0.002 0.000 0.203 203 D C 1.545 178.027 176.300 0.303 0.000 0.969 203 D CA 0.813 54.972 54.000 0.266 0.000 0.842 203 D CB -0.424 40.549 40.800 0.288 0.000 0.957 203 D HN 0.529 nan 8.370 nan 0.000 0.484 204 F N 1.871 121.824 119.950 0.006 0.000 2.102 204 F HA -0.131 4.397 4.527 0.002 0.000 0.298 204 F C 2.097 177.759 175.800 -0.230 0.000 1.105 204 F CA 1.137 59.047 58.000 -0.150 0.000 1.239 204 F CB -0.393 38.474 39.000 -0.221 0.000 0.991 204 F HN -0.159 nan 8.300 nan 0.000 0.474 205 L N 0.083 121.068 121.223 -0.397 0.000 2.083 205 L HA -0.190 4.152 4.340 0.002 0.000 0.209 205 L C 2.819 179.405 176.870 -0.474 0.000 1.083 205 L CA 1.087 55.521 54.840 -0.677 0.000 0.752 205 L CB -1.347 40.235 42.059 -0.794 0.000 0.899 205 L HN 0.285 nan 8.230 nan 0.000 0.433 206 A N 0.203 122.904 122.820 -0.199 0.000 1.877 206 A HA -0.230 4.091 4.320 0.002 0.000 0.216 206 A C 2.223 179.728 177.584 -0.131 0.000 1.186 206 A CA 1.825 53.856 52.037 -0.010 0.000 0.620 206 A CB -0.593 18.545 19.000 0.230 0.000 0.822 206 A HN 0.305 nan 8.150 nan 0.000 0.443 207 I N -0.232 120.092 120.570 -0.411 0.000 2.353 207 I HA -0.069 4.102 4.170 0.002 0.000 0.248 207 I C 2.548 178.300 176.117 -0.609 0.000 1.119 207 I CA 1.055 61.860 61.300 -0.825 0.000 1.417 207 I CB -0.575 36.518 38.000 -1.512 0.000 1.078 207 I HN 0.284 nan 8.210 nan 0.000 0.421 208 A N 0.005 122.481 122.820 -0.574 0.000 1.883 208 A HA -0.255 4.066 4.320 0.002 0.000 0.217 208 A C 2.067 179.609 177.584 -0.070 0.000 1.186 208 A CA 2.203 54.028 52.037 -0.354 0.000 0.624 208 A CB -0.992 17.670 19.000 -0.563 0.000 0.822 208 A HN 0.461 nan 8.150 nan 0.000 0.444 209 D N -0.017 120.367 120.400 -0.028 0.000 2.104 209 D HA -0.139 4.502 4.640 0.002 0.000 0.194 209 D C 1.955 178.281 176.300 0.044 0.000 0.994 209 D CA 1.239 55.322 54.000 0.138 0.000 0.830 209 D CB -0.385 40.523 40.800 0.181 0.000 0.959 209 D HN 0.456 nan 8.370 nan 0.000 0.452 210 L N 0.542 121.742 121.223 -0.040 0.000 2.083 210 L HA -0.155 4.186 4.340 0.002 0.000 0.209 210 L C 2.457 179.358 176.870 0.051 0.000 1.083 210 L CA 0.892 55.739 54.840 0.013 0.000 0.752 210 L CB -0.306 41.743 42.059 -0.017 0.000 0.899 210 L HN -0.061 nan 8.230 nan 0.000 0.433 211 S N -0.137 115.485 115.700 -0.130 0.000 2.419 211 S HA -0.064 4.407 4.470 0.002 0.000 0.233 211 S C 1.730 176.380 174.600 0.083 0.000 1.016 211 S CA 0.965 59.143 58.200 -0.037 0.000 0.974 211 S CB -0.129 62.969 63.200 -0.169 0.000 0.786 211 S HN 0.339 nan 8.310 nan 0.000 0.492 212 L N 0.861 122.115 121.223 0.052 0.000 2.592 212 L HA 0.165 4.506 4.340 0.002 0.000 0.227 212 L C 0.377 177.290 176.870 0.072 0.000 1.127 212 L CA 0.170 55.045 54.840 0.058 0.000 0.884 212 L CB -0.163 41.829 42.059 -0.112 0.000 1.065 212 L HN 0.260 nan 8.230 nan 0.000 0.457 213 Q N 1.056 120.905 119.800 0.082 0.000 2.261 213 Q HA 0.109 4.450 4.340 0.002 0.000 0.252 213 Q C 0.190 176.247 176.000 0.095 0.000 0.915 213 Q CA -0.292 55.560 55.803 0.081 0.000 0.915 213 Q CB 1.340 30.125 28.738 0.078 0.000 1.204 213 Q HN 0.061 nan 8.270 nan 0.000 0.421 214 E N 0.814 121.065 120.200 0.086 0.000 2.529 214 E HA -0.075 4.276 4.350 0.002 0.000 0.259 214 E C 0.472 177.096 176.600 0.040 0.000 0.966 214 E CA 1.113 57.550 56.400 0.061 0.000 0.937 214 E CB 0.194 29.923 29.700 0.049 0.000 0.923 214 E HN 0.903 nan 8.360 nan 0.000 0.468 215 G N 4.476 113.292 108.800 0.027 0.000 2.155 215 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 215 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 215 G C 0.380 175.271 174.900 -0.016 0.000 0.983 215 G CA 0.341 45.445 45.100 0.006 0.000 0.676 215 G HN 0.487 nan 8.290 nan 0.000 0.528 216 R N 0.275 120.771 120.500 -0.005 0.000 2.637 216 R HA 0.375 4.716 4.340 0.002 0.000 0.269 216 R C -2.029 174.187 176.300 -0.141 0.000 1.089 216 R CA -1.642 54.407 56.100 -0.085 0.000 1.177 216 R CB -0.324 29.998 30.300 0.037 0.000 1.091 216 R HN 0.094 nan 8.270 nan 0.000 0.540 217 P HA -0.048 nan 4.420 nan 0.000 0.267 217 P C -0.256 177.080 177.300 0.060 0.000 1.195 217 P CA 0.535 63.490 63.100 -0.242 0.000 0.773 217 P CB 0.420 31.772 31.700 -0.580 0.000 0.837 218 T N -1.215 113.461 114.554 0.204 0.000 2.930 218 T HA 0.814 5.165 4.350 0.002 0.000 0.290 218 T C 0.142 175.028 174.700 0.310 0.000 1.052 218 T CA -0.098 62.169 62.100 0.278 0.000 1.017 218 T CB 1.897 70.844 68.868 0.132 0.000 1.137 218 T HN 0.762 nan 8.240 nan 0.000 0.511 219 G N -0.106 108.831 108.800 0.228 0.000 2.318 219 G HA2 0.303 4.264 3.960 0.002 0.000 0.367 219 G HA3 0.303 4.264 3.960 0.002 0.000 0.367 219 G C -0.636 174.202 174.900 -0.103 0.000 1.260 219 G CA -0.271 44.814 45.100 -0.024 0.000 1.055 219 G HN 1.986 nan 8.290 nan 0.000 0.484 220 V N -2.255 117.455 119.914 -0.340 0.000 2.539 220 V HA 0.923 5.044 4.120 0.002 0.000 0.292 220 V C -0.377 175.393 176.094 -0.540 0.000 1.045 220 V CA -0.900 61.257 62.300 -0.238 0.000 0.945 220 V CB 1.023 32.765 31.823 -0.134 0.000 0.993 220 V HN 1.080 nan 8.190 nan 0.000 0.464 221 F N 1.694 121.699 119.950 0.092 0.000 2.591 221 F HA 0.530 5.059 4.527 0.002 0.000 0.309 221 F C 0.002 175.850 175.800 0.080 0.000 1.098 221 F CA -0.811 57.252 58.000 0.105 0.000 0.937 221 F CB 2.090 41.161 39.000 0.119 0.000 1.250 221 F HN 0.442 nan 8.300 nan 0.000 0.447 222 N N 1.508 120.376 118.700 0.280 0.000 2.472 222 N HA 0.485 5.226 4.740 0.002 0.000 0.277 222 N C -1.133 174.480 175.510 0.171 0.000 1.081 222 N CA -0.187 52.988 53.050 0.209 0.000 0.973 222 N CB 1.978 40.577 38.487 0.185 0.000 1.105 222 N HN 0.279 nan 8.380 nan 0.000 0.470 223 V N 1.909 121.889 119.914 0.110 0.000 2.376 223 V HA 0.622 4.743 4.120 0.002 0.000 0.287 223 V C -0.281 175.930 176.094 0.195 0.000 1.015 223 V CA -0.362 61.959 62.300 0.036 0.000 0.834 223 V CB 0.703 32.434 31.823 -0.154 0.000 1.001 223 V HN 0.924 nan 8.190 nan 0.000 0.428 224 S N 1.933 117.865 115.700 0.387 0.000 2.656 224 S HA 0.230 4.701 4.470 0.002 0.000 0.265 224 S C 0.527 175.297 174.600 0.283 0.000 1.110 224 S CA 0.012 58.388 58.200 0.293 0.000 0.821 224 S CB 1.422 64.723 63.200 0.167 0.000 1.099 224 S HN 0.785 nan 8.310 nan 0.000 0.471 225 T N -2.131 112.531 114.554 0.181 0.000 3.067 225 T HA 0.441 4.792 4.350 0.002 0.000 0.261 225 T C 1.680 176.433 174.700 0.088 0.000 1.110 225 T CA 1.208 63.372 62.100 0.106 0.000 1.113 225 T CB -0.794 68.147 68.868 0.121 0.000 0.917 225 T HN 2.495 nan 8.240 nan 0.000 0.499 226 G N 1.007 109.866 108.800 0.097 0.000 2.143 226 G HA2 -0.182 3.779 3.960 0.002 0.000 0.249 226 G HA3 -0.182 3.779 3.960 0.002 0.000 0.249 226 G C -0.290 174.624 174.900 0.024 0.000 0.981 226 G CA 0.011 45.146 45.100 0.059 0.000 0.665 226 G HN 0.598 nan 8.290 nan 0.000 0.528 227 E N 0.165 120.388 120.200 0.039 0.000 2.183 227 E HA 0.609 4.960 4.350 0.002 0.000 0.271 227 E C 0.437 176.996 176.600 -0.068 0.000 0.919 227 E CA 0.039 56.422 56.400 -0.029 0.000 0.781 227 E CB 1.679 31.398 29.700 0.031 0.000 1.140 227 E HN 0.491 nan 8.360 nan 0.000 0.402 228 G N 1.637 110.302 108.800 -0.226 0.000 2.400 228 G HA2 0.541 4.502 3.960 0.002 0.000 0.333 228 G HA3 0.541 4.502 3.960 0.002 0.000 0.333 228 G C -0.969 173.622 174.900 -0.514 0.000 1.143 228 G CA -0.318 44.663 45.100 -0.198 0.000 0.914 228 G HN 0.412 nan 8.290 nan 0.000 0.480 229 H N -0.370 118.654 119.070 -0.076 0.000 2.717 229 H HA 0.491 5.048 4.556 0.002 0.000 0.366 229 H C 0.391 175.726 175.328 0.011 0.000 1.132 229 H CA -0.455 55.459 56.048 -0.223 0.000 1.180 229 H CB 2.012 31.234 29.762 -0.900 0.000 1.678 229 H HN 0.685 nan 8.280 nan 0.000 0.537 230 S N 1.995 117.760 115.700 0.108 0.000 2.584 230 S HA 0.038 4.509 4.470 0.002 0.000 0.270 230 S C 1.347 176.103 174.600 0.259 0.000 1.346 230 S CA -0.621 57.673 58.200 0.157 0.000 1.018 230 S CB 0.545 63.806 63.200 0.102 0.000 0.899 230 S HN 0.489 nan 8.310 nan 0.000 0.542 231 I N 0.930 121.666 120.570 0.277 0.000 2.248 231 I HA -0.135 4.036 4.170 0.002 0.000 0.248 231 I C 2.449 178.760 176.117 0.322 0.000 1.107 231 I CA 1.638 63.148 61.300 0.349 0.000 1.373 231 I CB -1.712 36.483 38.000 0.325 0.000 1.055 231 I HN 0.785 nan 8.210 nan 0.000 0.418 232 K N 1.605 122.121 120.400 0.194 0.000 2.063 232 K HA -0.199 4.122 4.320 0.002 0.000 0.208 232 K C 1.941 178.669 176.600 0.213 0.000 1.048 232 K CA 1.610 57.974 56.287 0.129 0.000 0.928 232 K CB -0.291 32.243 32.500 0.057 0.000 0.713 232 K HN 0.404 nan 8.250 nan 0.000 0.442 233 E N -0.412 119.915 120.200 0.211 0.000 2.110 233 E HA -0.150 4.202 4.350 0.002 0.000 0.193 233 E C 1.933 178.747 176.600 0.357 0.000 0.988 233 E CA 1.386 57.929 56.400 0.239 0.000 0.804 233 E CB -0.045 29.739 29.700 0.140 0.000 0.745 233 E HN 0.087 nan 8.360 nan 0.000 0.458 234 V N 1.235 121.393 119.914 0.408 0.000 2.237 234 V HA -0.275 3.846 4.120 0.002 0.000 0.245 234 V C 2.018 178.252 176.094 0.233 0.000 1.046 234 V CA 2.006 64.483 62.300 0.295 0.000 1.007 234 V CB -0.636 31.324 31.823 0.228 0.000 0.638 234 V HN 0.247 nan 8.190 nan 0.000 0.445 235 F N 1.744 121.744 119.950 0.084 0.000 2.063 235 F HA -0.322 4.206 4.527 0.002 0.000 0.298 235 F C 2.263 178.000 175.800 -0.106 0.000 1.105 235 F CA 2.458 60.306 58.000 -0.255 0.000 1.215 235 F CB -0.482 38.143 39.000 -0.625 0.000 0.972 235 F HN 0.249 nan 8.300 nan 0.000 0.483 236 D N -0.086 120.387 120.400 0.122 0.000 2.182 236 D HA -0.161 4.480 4.640 0.002 0.000 0.201 236 D C 2.505 178.791 176.300 -0.023 0.000 0.986 236 D CA 1.561 55.588 54.000 0.045 0.000 0.847 236 D CB -0.650 40.230 40.800 0.133 0.000 0.942 236 D HN 0.287 nan 8.370 nan 0.000 0.467 237 V N 1.135 121.052 119.914 0.005 0.000 2.307 237 V HA -0.200 3.921 4.120 0.002 0.000 0.245 237 V C 2.746 178.815 176.094 -0.042 0.000 1.045 237 V CA 1.657 63.938 62.300 -0.031 0.000 1.024 237 V CB -0.564 31.186 31.823 -0.122 0.000 0.651 237 V HN 0.196 nan 8.190 nan 0.000 0.449 238 V N -0.897 118.966 119.914 -0.084 0.000 2.358 238 V HA -0.180 3.941 4.120 0.002 0.000 0.246 238 V C 2.340 178.388 176.094 -0.077 0.000 1.047 238 V CA 2.136 64.415 62.300 -0.035 0.000 1.035 238 V CB -0.696 31.151 31.823 0.040 0.000 0.658 238 V HN 0.433 nan 8.190 nan 0.000 0.452 239 L N 1.607 122.652 121.223 -0.295 0.000 2.012 239 L HA -0.189 4.152 4.340 0.002 0.000 0.210 239 L C 2.469 179.268 176.870 -0.118 0.000 1.073 239 L CA 2.758 57.419 54.840 -0.298 0.000 0.748 239 L CB -1.102 40.672 42.059 -0.474 0.000 0.891 239 L HN 0.619 nan 8.230 nan 0.000 0.431 240 D N -1.842 118.517 120.400 -0.067 0.000 2.117 240 D HA -0.310 4.331 4.640 0.002 0.000 0.197 240 D C 2.113 178.417 176.300 0.007 0.000 0.987 240 D CA 1.603 55.590 54.000 -0.021 0.000 0.829 240 D CB -0.203 40.597 40.800 0.001 0.000 0.961 240 D HN 0.536 nan 8.370 nan 0.000 0.460 241 Y N 1.521 121.783 120.300 -0.064 0.000 2.114 241 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 241 Y C 2.317 178.202 175.900 -0.025 0.000 1.143 241 Y CA 2.399 60.479 58.100 -0.034 0.000 1.135 241 Y CB -0.405 38.047 38.460 -0.014 0.000 0.980 241 Y HN -0.026 nan 8.280 nan 0.000 0.499 242 V N -1.764 118.217 119.914 0.112 0.000 3.380 242 V HA 0.279 4.400 4.120 0.002 0.000 0.268 242 V C 1.542 177.583 176.094 -0.089 0.000 1.168 242 V CA 0.953 63.252 62.300 -0.003 0.000 1.156 242 V CB -0.904 30.907 31.823 -0.022 0.000 0.785 242 V HN 0.711 nan 8.190 nan 0.000 0.487 243 G N -0.059 108.690 108.800 -0.086 0.000 2.176 243 G HA2 -0.077 3.884 3.960 0.002 0.000 0.252 243 G HA3 -0.077 3.884 3.960 0.002 0.000 0.252 243 G C 0.274 175.131 174.900 -0.072 0.000 1.024 243 G CA 0.392 45.441 45.100 -0.086 0.000 0.755 243 G HN 1.657 nan 8.290 nan 0.000 0.507 244 A N -0.195 122.579 122.820 -0.076 0.000 2.302 244 A HA 0.896 5.217 4.320 0.002 0.000 0.285 244 A C 0.753 178.309 177.584 -0.047 0.000 1.105 244 A CA 0.756 52.755 52.037 -0.064 0.000 0.816 244 A CB 0.707 19.662 19.000 -0.075 0.000 1.067 244 A HN 1.742 nan 8.150 nan 0.000 0.489 245 T N -0.047 114.491 114.554 -0.027 0.000 2.855 245 T HA 0.656 5.007 4.350 0.002 0.000 0.281 245 T C -0.349 174.358 174.700 0.011 0.000 1.007 245 T CA -0.622 61.474 62.100 -0.007 0.000 1.009 245 T CB 0.668 69.533 68.868 -0.005 0.000 0.983 245 T HN 0.434 nan 8.240 nan 0.000 0.455 246 L N 2.372 123.616 121.223 0.034 0.000 2.334 246 L HA 0.567 4.908 4.340 0.002 0.000 0.277 246 L C 1.705 178.598 176.870 0.038 0.000 1.075 246 L CA -1.021 53.852 54.840 0.055 0.000 0.804 246 L CB 1.018 43.133 42.059 0.094 0.000 1.174 246 L HN 0.978 nan 8.230 nan 0.000 0.438 247 A N 2.348 125.189 122.820 0.036 0.000 1.897 247 A HA -0.019 4.302 4.320 0.002 0.000 0.215 247 A C 0.710 178.309 177.584 0.025 0.000 1.181 247 A CA 0.996 53.049 52.037 0.026 0.000 0.620 247 A CB -0.105 18.910 19.000 0.024 0.000 0.821 247 A HN 0.786 nan 8.150 nan 0.000 0.443 248 E N -0.379 119.839 120.200 0.030 0.000 2.392 248 E HA 0.528 4.879 4.350 0.002 0.000 0.269 248 E C -3.193 173.420 176.600 0.022 0.000 0.924 248 E CA -2.562 53.851 56.400 0.022 0.000 0.784 248 E CB 0.180 29.891 29.700 0.018 0.000 1.292 248 E HN -0.049 nan 8.360 nan 0.000 0.447 249 P HA -0.008 nan 4.420 nan 0.000 0.266 249 P C -0.104 177.170 177.300 -0.044 0.000 1.195 249 P CA -0.367 62.729 63.100 -0.007 0.000 0.768 249 P CB 0.450 32.144 31.700 -0.011 0.000 0.838 250 V N 5.408 125.248 119.914 -0.123 0.000 2.585 250 V HA 0.125 4.246 4.120 0.002 0.000 0.296 250 V C -1.952 174.038 176.094 -0.173 0.000 1.035 250 V CA -1.450 60.690 62.300 -0.267 0.000 1.084 250 V CB 0.075 31.393 31.823 -0.842 0.000 0.953 250 V HN 0.537 nan 8.190 nan 0.000 0.483 251 P HA 0.214 nan 4.420 nan 0.000 0.271 251 P C -1.090 176.200 177.300 -0.016 0.000 1.216 251 P CA 0.003 63.089 63.100 -0.023 0.000 0.771 251 P CB 0.703 32.420 31.700 0.028 0.000 0.864 252 V N 4.598 124.507 119.914 -0.008 0.000 2.313 252 V HA 0.295 4.416 4.120 0.002 0.000 0.278 252 V C 0.429 176.555 176.094 0.052 0.000 1.017 252 V CA -0.574 61.740 62.300 0.024 0.000 0.823 252 V CB 1.340 33.161 31.823 -0.002 0.000 1.010 252 V HN 0.428 nan 8.190 nan 0.000 0.443 253 V N 2.617 122.589 119.914 0.097 0.000 2.881 253 V HA 0.984 5.105 4.120 0.002 0.000 0.316 253 V C 0.481 176.617 176.094 0.071 0.000 1.070 253 V CA -0.892 61.447 62.300 0.065 0.000 0.976 253 V CB 1.757 33.601 31.823 0.035 0.000 1.038 253 V HN 0.909 nan 8.190 nan 0.000 0.446 254 A N 3.977 126.822 122.820 0.042 0.000 2.498 254 A HA 0.604 4.925 4.320 0.002 0.000 0.239 254 A C -1.795 175.826 177.584 0.061 0.000 1.068 254 A CA -0.856 51.208 52.037 0.044 0.000 0.766 254 A CB -0.726 18.290 19.000 0.026 0.000 1.003 254 A HN 0.915 nan 8.150 nan 0.000 0.497 255 P HA 0.239 nan 4.420 nan 0.000 0.272 255 P C 0.588 177.930 177.300 0.071 0.000 1.223 255 P CA 0.171 63.324 63.100 0.089 0.000 0.784 255 P CB 0.463 32.218 31.700 0.092 0.000 0.923 256 G N 0.724 109.573 108.800 0.082 0.000 2.732 256 G HA2 0.185 4.146 3.960 0.002 0.000 0.244 256 G HA3 0.185 4.146 3.960 0.002 0.000 0.244 256 G C 1.291 176.236 174.900 0.074 0.000 1.226 256 G CA 0.124 45.267 45.100 0.071 0.000 0.860 256 G HN 0.538 nan 8.290 nan 0.000 0.583 257 A N -0.228 122.631 122.820 0.064 0.000 1.978 257 A HA -0.065 4.256 4.320 0.002 0.000 0.220 257 A C 1.781 179.411 177.584 0.076 0.000 1.170 257 A CA 2.133 54.200 52.037 0.050 0.000 0.636 257 A CB -0.131 18.891 19.000 0.038 0.000 0.810 257 A HN 0.504 nan 8.150 nan 0.000 0.448 258 D N -0.699 119.790 120.400 0.149 0.000 2.369 258 D HA 0.077 4.718 4.640 0.002 0.000 0.211 258 D C -0.347 176.127 176.300 0.289 0.000 1.077 258 D CA 0.075 54.254 54.000 0.297 0.000 0.842 258 D CB 0.049 41.057 40.800 0.348 0.000 0.947 258 D HN 0.310 nan 8.370 nan 0.000 0.509 259 D N 1.199 121.708 120.400 0.182 0.000 2.422 259 D HA 0.037 4.678 4.640 0.002 0.000 0.227 259 D C -0.195 176.191 176.300 0.143 0.000 1.190 259 D CA -0.295 53.796 54.000 0.152 0.000 0.905 259 D CB 0.534 41.411 40.800 0.128 0.000 1.034 259 D HN -0.253 nan 8.370 nan 0.000 0.507 260 V N 7.001 127.016 119.914 0.168 0.000 2.509 260 V HA 0.010 4.131 4.120 0.002 0.000 0.297 260 V C -1.038 175.110 176.094 0.091 0.000 1.014 260 V CA -0.787 61.598 62.300 0.142 0.000 1.127 260 V CB 0.896 32.821 31.823 0.170 0.000 0.925 260 V HN 0.561 nan 8.190 nan 0.000 0.480 261 P HA -0.055 nan 4.420 nan 0.000 0.215 261 P C 0.222 177.549 177.300 0.045 0.000 1.153 261 P CA 1.043 64.177 63.100 0.055 0.000 0.853 261 P CB 0.244 31.968 31.700 0.039 0.000 0.788 262 S N -0.945 114.774 115.700 0.031 0.000 2.594 262 S HA 0.484 4.955 4.470 0.002 0.000 0.296 262 S C -0.875 173.729 174.600 0.005 0.000 1.124 262 S CA -0.570 57.638 58.200 0.013 0.000 1.011 262 S CB 2.104 65.302 63.200 -0.004 0.000 1.016 262 S HN -0.303 nan 8.310 nan 0.000 0.485 263 V N 3.732 123.642 119.914 -0.006 0.000 2.445 263 V HA 0.509 4.631 4.120 0.002 0.000 0.283 263 V C -0.931 175.137 176.094 -0.043 0.000 1.014 263 V CA -0.531 61.759 62.300 -0.016 0.000 0.852 263 V CB 1.308 33.132 31.823 0.001 0.000 1.021 263 V HN 0.695 nan 8.190 nan 0.000 0.435 264 V N 5.792 125.674 119.914 -0.053 0.000 2.686 264 V HA 0.532 4.653 4.120 0.002 0.000 0.306 264 V C -0.390 175.670 176.094 -0.057 0.000 1.065 264 V CA -0.592 61.679 62.300 -0.049 0.000 0.894 264 V CB 2.310 34.103 31.823 -0.050 0.000 1.004 264 V HN 0.642 nan 8.190 nan 0.000 0.424 265 L N 2.916 124.126 121.223 -0.022 0.000 2.307 265 L HA 0.562 4.903 4.340 0.002 0.000 0.282 265 L C -0.249 176.631 176.870 0.016 0.000 1.051 265 L CA -0.489 54.343 54.840 -0.015 0.000 0.804 265 L CB 1.427 43.520 42.059 0.057 0.000 1.197 265 L HN 0.636 nan 8.230 nan 0.000 0.431 266 D N 4.556 124.956 120.400 -0.000 0.000 2.339 266 D HA 0.180 4.821 4.640 0.002 0.000 0.241 266 D C -1.765 174.595 176.300 0.100 0.000 1.183 266 D CA -1.955 52.066 54.000 0.036 0.000 0.859 266 D CB 1.384 42.187 40.800 0.005 0.000 1.067 266 D HN 0.211 nan 8.370 nan 0.000 0.484 267 P HA -0.024 nan 4.420 nan 0.000 0.261 267 P C 1.119 178.560 177.300 0.236 0.000 1.268 267 P CA 0.143 63.385 63.100 0.237 0.000 0.833 267 P CB 0.148 32.036 31.700 0.313 0.000 1.231 268 S N 1.517 117.314 115.700 0.161 0.000 2.389 268 S HA -0.278 4.194 4.470 0.002 0.000 0.231 268 S C 2.100 176.811 174.600 0.185 0.000 1.052 268 S CA 1.609 59.896 58.200 0.144 0.000 1.053 268 S CB -1.290 61.966 63.200 0.093 0.000 0.886 268 S HN 0.197 nan 8.310 nan 0.000 0.456 269 K N 0.852 121.378 120.400 0.211 0.000 2.148 269 K HA -0.064 4.257 4.320 0.002 0.000 0.204 269 K C 1.968 178.805 176.600 0.396 0.000 1.050 269 K CA 1.557 57.999 56.287 0.258 0.000 0.942 269 K CB -0.488 32.148 32.500 0.227 0.000 0.724 269 K HN 0.528 nan 8.250 nan 0.000 0.446 270 T N 0.925 115.752 114.554 0.455 0.000 2.821 270 T HA -0.080 4.271 4.350 0.002 0.000 0.267 270 T C 1.358 176.320 174.700 0.436 0.000 1.046 270 T CA 1.311 63.694 62.100 0.473 0.000 1.139 270 T CB -0.102 68.992 68.868 0.377 0.000 0.871 270 T HN 0.284 nan 8.240 nan 0.000 0.454 271 E N 0.965 121.389 120.200 0.373 0.000 2.047 271 E HA -0.056 4.295 4.350 0.002 0.000 0.191 271 E C 2.548 179.272 176.600 0.207 0.000 0.987 271 E CA 1.258 57.827 56.400 0.282 0.000 0.799 271 E CB -0.711 29.094 29.700 0.175 0.000 0.752 271 E HN 0.386 nan 8.360 nan 0.000 0.449 272 T N 1.090 115.752 114.554 0.180 0.000 2.708 272 T HA -0.128 4.223 4.350 0.002 0.000 0.266 272 T C 1.471 176.231 174.700 0.100 0.000 1.037 272 T CA 1.494 63.669 62.100 0.124 0.000 1.146 272 T CB -0.170 68.766 68.868 0.113 0.000 0.865 272 T HN 0.223 nan 8.240 nan 0.000 0.435 273 E N -0.168 120.098 120.200 0.111 0.000 2.140 273 E HA 0.067 4.418 4.350 0.002 0.000 0.191 273 E C 1.666 178.139 176.600 -0.212 0.000 0.973 273 E CA 0.716 57.088 56.400 -0.046 0.000 0.829 273 E CB -0.080 29.605 29.700 -0.024 0.000 0.781 273 E HN 0.489 nan 8.360 nan 0.000 0.466 274 F N 0.050 119.989 119.950 -0.019 0.000 2.714 274 F HA 0.237 4.765 4.527 0.001 0.000 0.294 274 F C 1.610 177.451 175.800 0.068 0.000 1.120 274 F CA 0.677 58.661 58.000 -0.027 0.000 1.398 274 F CB 0.697 39.634 39.000 -0.105 0.000 1.120 274 F HN 0.098 nan 8.300 nan 0.000 0.589 275 G N -0.035 108.918 108.800 0.255 0.000 2.143 275 G HA2 -0.338 3.623 3.960 0.002 0.000 0.248 275 G HA3 -0.338 3.623 3.960 0.002 0.000 0.248 275 G C -0.093 174.944 174.900 0.228 0.000 0.991 275 G CA 0.111 45.324 45.100 0.188 0.000 0.689 275 G HN 0.386 nan 8.290 nan 0.000 0.522 276 W N 0.774 122.129 121.300 0.091 0.000 2.496 276 W HA 0.751 5.412 4.660 0.001 0.000 0.327 276 W C -0.028 176.513 176.519 0.037 0.000 1.086 276 W CA -1.100 56.271 57.345 0.043 0.000 1.222 276 W CB 1.021 30.478 29.460 -0.006 0.000 1.304 276 W HN 0.133 nan 8.180 nan 0.000 0.547 277 K N 4.503 124.360 120.400 -0.905 0.000 2.525 277 K HA 0.638 4.959 4.320 0.002 0.000 0.254 277 K C -0.914 174.863 176.600 -1.373 0.000 0.934 277 K CA -0.857 54.815 56.287 -1.025 0.000 0.802 277 K CB 1.621 33.874 32.500 -0.412 0.000 1.295 277 K HN 0.587 nan 8.250 nan 0.000 0.433 278 A N 3.314 125.336 122.820 -1.331 0.000 2.520 278 A HA 0.117 4.438 4.320 0.002 0.000 0.245 278 A C 0.208 177.590 177.584 -0.338 0.000 1.072 278 A CA 0.287 51.933 52.037 -0.652 0.000 0.761 278 A CB 0.226 19.072 19.000 -0.257 0.000 1.004 278 A HN 0.910 nan 8.150 nan 0.000 0.499 279 K N 1.318 121.592 120.400 -0.210 0.000 2.352 279 K HA 0.160 4.481 4.320 0.002 0.000 0.194 279 K C -0.409 176.156 176.600 -0.059 0.000 1.038 279 K CA 0.366 56.579 56.287 -0.123 0.000 1.023 279 K CB 0.522 32.963 32.500 -0.097 0.000 0.840 279 K HN 0.526 nan 8.250 nan 0.000 0.519 280 V N 3.722 123.616 119.914 -0.033 0.000 2.347 280 V HA 0.041 4.162 4.120 0.002 0.000 0.280 280 V C -0.171 175.934 176.094 0.018 0.000 1.021 280 V CA -1.238 61.056 62.300 -0.010 0.000 0.847 280 V CB 0.854 32.670 31.823 -0.012 0.000 0.990 280 V HN 0.260 nan 8.190 nan 0.000 0.444 281 D N 3.330 123.745 120.400 0.024 0.000 2.372 281 D HA -0.057 4.584 4.640 0.002 0.000 0.243 281 D C 1.077 177.424 176.300 0.079 0.000 1.297 281 D CA -0.235 53.809 54.000 0.073 0.000 0.958 281 D CB 0.556 41.400 40.800 0.073 0.000 1.114 281 D HN 0.303 nan 8.370 nan 0.000 0.496 282 F N 0.342 120.259 119.950 -0.055 0.000 2.084 282 F HA -0.152 4.376 4.527 0.002 0.000 0.296 282 F C 2.421 178.108 175.800 -0.187 0.000 1.111 282 F CA 1.984 59.886 58.000 -0.164 0.000 1.224 282 F CB -0.344 38.345 39.000 -0.519 0.000 0.991 282 F HN 0.181 nan 8.300 nan 0.000 0.471 283 K N 0.109 120.374 120.400 -0.224 0.000 2.057 283 K HA -0.155 4.166 4.320 0.002 0.000 0.207 283 K C 1.705 178.143 176.600 -0.271 0.000 1.049 283 K CA 1.676 57.781 56.287 -0.303 0.000 0.931 283 K CB -0.917 31.541 32.500 -0.070 0.000 0.714 283 K HN 0.460 nan 8.250 nan 0.000 0.440 284 D N -0.366 119.936 120.400 -0.162 0.000 2.144 284 D HA -0.059 4.582 4.640 0.002 0.000 0.200 284 D C 1.961 178.154 176.300 -0.179 0.000 0.978 284 D CA 1.483 55.404 54.000 -0.132 0.000 0.833 284 D CB -0.543 40.216 40.800 -0.068 0.000 0.961 284 D HN 0.282 nan 8.370 nan 0.000 0.470 285 T N 1.461 115.894 114.554 -0.202 0.000 2.652 285 T HA -0.113 4.238 4.350 0.002 0.000 0.267 285 T C 1.947 176.451 174.700 -0.326 0.000 1.039 285 T CA 0.653 62.626 62.100 -0.211 0.000 1.153 285 T CB -0.057 68.734 68.868 -0.128 0.000 0.863 285 T HN 0.059 nan 8.240 nan 0.000 0.428 286 I N 2.249 122.513 120.570 -0.510 0.000 2.179 286 I HA -0.139 4.032 4.170 0.002 0.000 0.242 286 I C 3.011 178.855 176.117 -0.454 0.000 1.088 286 I CA 1.925 62.900 61.300 -0.543 0.000 1.357 286 I CB -2.103 35.459 38.000 -0.729 0.000 1.051 286 I HN 0.438 nan 8.210 nan 0.000 0.409 287 T N -0.890 113.416 114.554 -0.412 0.000 2.833 287 T HA -0.069 4.282 4.350 0.002 0.000 0.269 287 T C 2.087 176.549 174.700 -0.397 0.000 1.054 287 T CA 1.192 63.022 62.100 -0.449 0.000 1.135 287 T CB -1.150 67.585 68.868 -0.223 0.000 0.869 287 T HN 0.356 nan 8.240 nan 0.000 0.466 288 G N 1.053 109.689 108.800 -0.273 0.000 2.446 288 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 288 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 288 G C 1.598 176.338 174.900 -0.267 0.000 1.168 288 G CA 1.080 46.057 45.100 -0.204 0.000 0.771 288 G HN 0.555 nan 8.290 nan 0.000 0.551 289 Q N 0.319 119.896 119.800 -0.371 0.000 2.030 289 Q HA -0.036 4.305 4.340 0.002 0.000 0.204 289 Q C 2.552 178.101 176.000 -0.751 0.000 0.986 289 Q CA 1.386 56.861 55.803 -0.548 0.000 0.843 289 Q CB -0.509 27.920 28.738 -0.515 0.000 0.904 289 Q HN 0.526 nan 8.270 nan 0.000 0.420 290 L N -0.406 120.437 121.223 -0.634 0.000 2.083 290 L HA -0.149 4.192 4.340 0.002 0.000 0.209 290 L C 2.397 179.025 176.870 -0.403 0.000 1.083 290 L CA 1.026 55.496 54.840 -0.616 0.000 0.752 290 L CB -0.809 40.735 42.059 -0.858 0.000 0.899 290 L HN 0.297 nan 8.230 nan 0.000 0.433 291 A N -0.759 121.875 122.820 -0.310 0.000 1.930 291 A HA -0.245 4.076 4.320 0.002 0.000 0.217 291 A C 2.007 179.570 177.584 -0.035 0.000 1.175 291 A CA 1.183 53.195 52.037 -0.041 0.000 0.627 291 A CB -0.870 18.133 19.000 0.006 0.000 0.815 291 A HN 0.592 nan 8.150 nan 0.000 0.443 292 W N -0.250 120.910 121.300 -0.233 0.000 2.355 292 W HA -0.212 4.448 4.660 0.001 0.000 0.309 292 W C 1.911 178.386 176.519 -0.073 0.000 1.206 292 W CA 2.129 59.410 57.345 -0.107 0.000 1.284 292 W CB -0.395 28.991 29.460 -0.123 0.000 1.145 292 W HN 0.438 nan 8.180 nan 0.000 0.502 293 Y N 0.975 121.295 120.300 0.034 0.000 2.165 293 Y HA -0.275 4.276 4.550 0.002 0.000 0.286 293 Y C 2.309 178.079 175.900 -0.217 0.000 1.155 293 Y CA 1.546 59.511 58.100 -0.225 0.000 1.164 293 Y CB -1.598 36.383 38.460 -0.799 0.000 0.978 293 Y HN -0.040 nan 8.280 nan 0.000 0.513 294 D N 0.005 120.424 120.400 0.031 0.000 2.116 294 D HA -0.167 4.474 4.640 0.002 0.000 0.193 294 D C 2.067 178.253 176.300 -0.191 0.000 0.998 294 D CA 1.571 55.606 54.000 0.059 0.000 0.836 294 D CB -0.148 40.712 40.800 0.100 0.000 0.951 294 D HN 0.328 nan 8.370 nan 0.000 0.449 295 K N -1.056 119.065 120.400 -0.466 0.000 2.076 295 K HA -0.072 4.249 4.320 0.002 0.000 0.204 295 K C 1.329 177.195 176.600 -1.223 0.000 1.051 295 K CA 0.863 56.579 56.287 -0.952 0.000 0.949 295 K CB 0.110 31.758 32.500 -1.421 0.000 0.726 295 K HN 0.269 nan 8.250 nan 0.000 0.443 296 Y N -0.821 119.075 120.300 -0.675 0.000 2.432 296 Y HA 0.287 4.838 4.550 0.002 0.000 0.252 296 Y C 0.756 176.369 175.900 -0.480 0.000 1.097 296 Y CA -0.014 57.563 58.100 -0.872 0.000 1.250 296 Y CB 1.102 38.591 38.460 -1.619 0.000 1.245 296 Y HN 0.142 nan 8.280 nan 0.000 0.522 297 G N 0.274 108.971 108.800 -0.172 0.000 2.712 297 G HA2 -0.142 3.819 3.960 0.002 0.000 0.683 297 G HA3 -0.142 3.819 3.960 0.002 0.000 0.683 297 G C -1.029 173.923 174.900 0.086 0.000 1.320 297 G CA -0.751 44.343 45.100 -0.011 0.000 0.847 297 G HN 0.002 nan 8.290 nan 0.000 0.553 298 V N 1.517 121.429 119.914 -0.003 0.000 2.338 298 V HA 0.581 4.702 4.120 0.002 0.000 0.255 298 V C 0.867 177.012 176.094 0.085 0.000 1.082 298 V CA 0.968 63.204 62.300 -0.107 0.000 0.951 298 V CB 0.316 31.948 31.823 -0.318 0.000 1.102 298 V HN 1.193 nan 8.190 nan 0.000 0.489 299 T N 2.201 116.923 114.554 0.280 0.000 2.993 299 T HA 0.358 4.709 4.350 0.002 0.000 0.312 299 T C -0.010 174.892 174.700 0.336 0.000 1.115 299 T CA -0.559 61.697 62.100 0.260 0.000 1.027 299 T CB 1.686 70.692 68.868 0.231 0.000 1.116 299 T HN 0.745 nan 8.240 nan 0.000 0.464 300 D N 3.214 123.735 120.400 0.202 0.000 2.358 300 D HA 0.115 4.756 4.640 0.002 0.000 0.224 300 D C 1.284 177.672 176.300 0.148 0.000 1.123 300 D CA -0.100 53.993 54.000 0.155 0.000 0.833 300 D CB -0.330 40.523 40.800 0.088 0.000 0.946 300 D HN 0.694 nan 8.370 nan 0.000 0.505 301 I N -4.861 115.820 120.570 0.184 0.000 4.240 301 I HA 0.418 4.589 4.170 0.002 0.000 0.331 301 I C -0.274 175.916 176.117 0.123 0.000 1.381 301 I CA -0.816 60.557 61.300 0.123 0.000 1.136 301 I CB 0.065 38.114 38.000 0.081 0.000 1.137 301 I HN -0.240 nan 8.210 nan 0.000 0.411 302 F N 3.079 123.068 119.950 0.066 0.000 2.471 302 F HA 0.460 4.988 4.527 0.002 0.000 0.365 302 F C 0.698 176.414 175.800 -0.139 0.000 1.095 302 F CA -0.199 57.764 58.000 -0.063 0.000 1.174 302 F CB 0.798 39.690 39.000 -0.180 0.000 1.105 302 F HN 0.053 nan 8.300 nan 0.000 0.535 303 S N 5.416 120.634 115.700 -0.804 0.000 2.508 303 S HA 0.233 4.704 4.470 0.002 0.000 0.284 303 S C 0.692 174.828 174.600 -0.773 0.000 1.192 303 S CA -0.646 57.219 58.200 -0.558 0.000 1.070 303 S CB 0.404 63.407 63.200 -0.329 0.000 1.004 303 S HN 0.737 nan 8.310 nan 0.000 0.493 304 H N 3.991 122.926 119.070 -0.225 0.000 2.539 304 H HA 0.273 4.830 4.556 0.002 0.000 0.267 304 H C -0.004 175.272 175.328 -0.086 0.000 0.982 304 H CA 0.252 56.230 56.048 -0.116 0.000 1.146 304 H CB 0.016 29.798 29.762 0.034 0.000 1.382 304 H HN 0.387 nan 8.280 nan 0.000 0.577 305 L N 0.680 121.884 121.223 -0.032 0.000 2.357 305 L HA 0.221 4.562 4.340 0.002 0.000 0.273 305 L C 0.427 177.266 176.870 -0.052 0.000 1.080 305 L CA -0.377 54.455 54.840 -0.014 0.000 0.803 305 L CB 1.406 43.462 42.059 -0.004 0.000 1.174 305 L HN -0.139 nan 8.230 nan 0.000 0.443 306 S N 1.842 117.532 115.700 -0.016 0.000 2.461 306 S HA 0.556 5.027 4.470 0.002 0.000 0.322 306 S C 0.255 174.848 174.600 -0.013 0.000 1.063 306 S CA -0.654 57.535 58.200 -0.018 0.000 1.120 306 S CB 1.308 64.512 63.200 0.007 0.000 0.968 306 S HN 0.690 nan 8.310 nan 0.000 0.467 307 A N 4.401 127.207 122.820 -0.025 0.000 2.325 307 A HA 0.559 4.880 4.320 0.002 0.000 0.260 307 A C -2.075 175.505 177.584 -0.006 0.000 1.133 307 A CA -0.954 51.074 52.037 -0.014 0.000 0.801 307 A CB -0.535 18.452 19.000 -0.023 0.000 1.092 307 A HN 0.559 nan 8.150 nan 0.000 0.504 308 P HA 0.387 nan 4.420 nan 0.000 0.227 308 P C -0.691 176.612 177.300 0.005 0.000 1.815 308 P CA -0.283 62.816 63.100 -0.000 0.000 1.134 308 P CB 0.199 31.899 31.700 -0.000 0.000 1.795 309 K N 0.000 120.405 120.400 0.008 0.000 2.780 309 K HA 0.000 4.321 4.320 0.002 0.000 0.191 309 K CA 0.000 56.295 56.287 0.013 0.000 0.838 309 K CB 0.000 32.508 32.500 0.013 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543