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 2d7z_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLL RADERPGKID LGMGVYNDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPGWPTHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.162 176.300 -0.229 0.000 1.140 5 M CA 0.000 55.056 55.300 -0.407 0.000 0.988 5 M CB 0.000 32.168 32.600 -0.720 0.000 1.302 6 F N 1.226 121.175 119.950 -0.003 0.000 2.639 6 F HA 0.376 4.915 4.527 0.020 0.000 0.302 6 F C 1.612 177.410 175.800 -0.004 0.000 1.097 6 F CA -0.180 57.818 58.000 -0.003 0.000 1.294 6 F CB -0.614 38.384 39.000 -0.003 0.000 1.027 6 F HN 0.084 nan 8.300 nan 0.000 0.550 7 E N 1.256 121.516 120.200 0.100 0.000 2.038 7 E HA -0.222 4.140 4.350 0.020 0.000 0.195 7 E C 1.427 178.064 176.600 0.061 0.000 1.000 7 E CA 1.808 58.245 56.400 0.063 0.000 0.803 7 E CB -0.424 29.288 29.700 0.019 0.000 0.750 7 E HN 0.618 nan 8.360 nan 0.000 0.448 8 N N 0.340 119.074 118.700 0.057 0.000 2.268 8 N HA 0.091 4.843 4.740 0.020 0.000 0.204 8 N C -0.199 175.340 175.510 0.048 0.000 1.124 8 N CA -0.242 52.833 53.050 0.043 0.000 0.838 8 N CB 0.156 38.660 38.487 0.029 0.000 0.994 8 N HN 0.045 nan 8.380 nan 0.000 0.489 9 I N 1.627 122.240 120.570 0.072 0.000 2.683 9 I HA -0.078 4.103 4.170 0.020 0.000 0.286 9 I C 0.937 177.070 176.117 0.025 0.000 1.175 9 I CA 0.262 61.594 61.300 0.054 0.000 1.429 9 I CB 0.818 38.854 38.000 0.060 0.000 1.371 9 I HN 0.125 nan 8.210 nan 0.000 0.569 10 T N 5.052 119.614 114.554 0.013 0.000 2.897 10 T HA 0.133 4.495 4.350 0.020 0.000 0.294 10 T C 0.258 174.954 174.700 -0.007 0.000 1.004 10 T CA -0.437 61.665 62.100 0.003 0.000 1.106 10 T CB 0.424 69.292 68.868 0.000 0.000 0.949 10 T HN 0.624 nan 8.240 nan 0.000 0.520 11 T N 4.500 119.049 114.554 -0.008 0.000 2.902 11 T HA 0.432 4.794 4.350 0.020 0.000 0.301 11 T C 0.469 175.158 174.700 -0.018 0.000 1.012 11 T CA -0.258 61.833 62.100 -0.015 0.000 1.151 11 T CB 0.245 69.107 68.868 -0.011 0.000 0.946 11 T HN 0.865 nan 8.240 nan 0.000 0.542 12 A N 5.419 128.224 122.820 -0.025 0.000 2.407 12 A HA 0.521 4.852 4.320 0.020 0.000 0.248 12 A C -1.817 175.752 177.584 -0.026 0.000 1.082 12 A CA -1.258 50.762 52.037 -0.028 0.000 0.785 12 A CB -0.460 18.519 19.000 -0.035 0.000 1.020 12 A HN 0.597 nan 8.150 nan 0.000 0.489 13 P HA 0.423 nan 4.420 nan 0.000 0.275 13 P C -0.205 177.077 177.300 -0.030 0.000 1.228 13 P CA -0.045 63.039 63.100 -0.026 0.000 0.786 13 P CB 0.803 32.486 31.700 -0.029 0.000 0.927 14 A N 1.760 124.566 122.820 -0.024 0.000 2.407 14 A HA 0.114 4.445 4.320 0.020 0.000 0.248 14 A C 0.381 177.945 177.584 -0.034 0.000 1.082 14 A CA -0.269 51.754 52.037 -0.024 0.000 0.785 14 A CB -0.090 18.903 19.000 -0.012 0.000 1.020 14 A HN 0.619 nan 8.150 nan 0.000 0.489 15 D N 2.865 123.241 120.400 -0.039 0.000 2.383 15 D HA 0.109 4.761 4.640 0.020 0.000 0.252 15 D C -1.219 175.055 176.300 -0.043 0.000 1.166 15 D CA -1.307 52.658 54.000 -0.058 0.000 0.879 15 D CB 1.122 41.883 40.800 -0.065 0.000 1.164 15 D HN 0.284 nan 8.370 nan 0.000 0.462 16 P HA -0.134 nan 4.420 nan 0.000 0.218 16 P C 1.464 178.756 177.300 -0.014 0.000 1.146 16 P CA 1.024 64.104 63.100 -0.033 0.000 0.813 16 P CB 0.574 32.244 31.700 -0.050 0.000 0.778 17 I N -1.453 119.103 120.570 -0.024 0.000 2.962 17 I HA -0.023 4.159 4.170 0.020 0.000 0.246 17 I C 2.582 178.715 176.117 0.028 0.000 1.091 17 I CA 0.236 61.544 61.300 0.014 0.000 1.469 17 I CB -0.479 37.541 38.000 0.033 0.000 1.324 17 I HN -0.240 nan 8.210 nan 0.000 0.461 18 L N 1.007 122.238 121.223 0.012 0.000 2.191 18 L HA -0.093 4.259 4.340 0.020 0.000 0.212 18 L C 2.564 179.438 176.870 0.007 0.000 1.103 18 L CA 1.393 56.241 54.840 0.014 0.000 0.769 18 L CB -1.043 41.018 42.059 0.004 0.000 0.908 18 L HN 0.359 nan 8.230 nan 0.000 0.438 19 G N 0.226 109.029 108.800 0.004 0.000 2.462 19 G HA2 -0.210 3.762 3.960 0.020 0.000 0.220 19 G HA3 -0.210 3.762 3.960 0.020 0.000 0.220 19 G C 1.644 176.561 174.900 0.028 0.000 1.121 19 G CA 0.368 45.473 45.100 0.009 0.000 0.758 19 G HN 0.246 nan 8.290 nan 0.000 0.559 20 L N 0.494 121.744 121.223 0.045 0.000 2.079 20 L HA -0.127 4.225 4.340 0.020 0.000 0.210 20 L C 3.405 180.285 176.870 0.016 0.000 1.081 20 L CA 0.969 55.858 54.840 0.081 0.000 0.752 20 L CB -0.408 41.716 42.059 0.108 0.000 0.896 20 L HN 0.325 nan 8.230 nan 0.000 0.433 21 A N 0.075 122.889 122.820 -0.009 0.000 1.908 21 A HA -0.263 4.069 4.320 0.020 0.000 0.218 21 A C 1.894 179.445 177.584 -0.054 0.000 1.181 21 A CA 2.156 54.164 52.037 -0.047 0.000 0.627 21 A CB -0.547 18.434 19.000 -0.031 0.000 0.818 21 A HN 0.377 nan 8.150 nan 0.000 0.445 22 D N -0.060 120.326 120.400 -0.024 0.000 2.092 22 D HA -0.131 4.521 4.640 0.020 0.000 0.193 22 D C 1.763 178.054 176.300 -0.016 0.000 0.994 22 D CA 1.244 55.233 54.000 -0.018 0.000 0.828 22 D CB -0.478 40.320 40.800 -0.004 0.000 0.963 22 D HN 0.315 nan 8.370 nan 0.000 0.450 23 L N 0.430 121.662 121.223 0.016 0.000 2.131 23 L HA -0.105 4.247 4.340 0.020 0.000 0.210 23 L C 2.482 179.331 176.870 -0.035 0.000 1.092 23 L CA 0.873 55.751 54.840 0.063 0.000 0.759 23 L CB -0.639 41.545 42.059 0.208 0.000 0.903 23 L HN 0.067 nan 8.230 nan 0.000 0.435 24 L N -0.277 120.821 121.223 -0.208 0.000 2.056 24 L HA -0.159 4.193 4.340 0.020 0.000 0.207 24 L C 2.193 178.945 176.870 -0.196 0.000 1.078 24 L CA 1.004 55.603 54.840 -0.402 0.000 0.749 24 L CB -0.289 41.506 42.059 -0.439 0.000 0.901 24 L HN 0.380 nan 8.230 nan 0.000 0.433 25 R N -0.093 120.335 120.500 -0.119 0.000 2.404 25 R HA 0.189 4.540 4.340 0.020 0.000 0.236 25 R C 0.771 177.044 176.300 -0.044 0.000 1.044 25 R CA 0.686 56.742 56.100 -0.073 0.000 1.133 25 R CB -0.079 30.188 30.300 -0.056 0.000 1.142 25 R HN 0.158 nan 8.270 nan 0.000 0.512 26 A N -0.094 122.704 122.820 -0.037 0.000 2.653 26 A HA 0.112 4.443 4.320 0.020 0.000 0.248 26 A C -0.595 176.992 177.584 0.006 0.000 1.211 26 A CA -0.352 51.680 52.037 -0.009 0.000 0.991 26 A CB 0.574 19.576 19.000 0.004 0.000 1.252 26 A HN 0.274 nan 8.150 nan 0.000 0.593 27 D N 0.831 121.232 120.400 0.001 0.000 2.303 27 D HA 0.305 4.957 4.640 0.020 0.000 0.236 27 D C 1.121 177.428 176.300 0.012 0.000 1.068 27 D CA -0.056 53.963 54.000 0.033 0.000 0.830 27 D CB 1.270 42.126 40.800 0.092 0.000 1.109 27 D HN 0.484 nan 8.370 nan 0.000 0.496 28 E N 3.027 123.238 120.200 0.017 0.000 2.051 28 E HA -0.066 4.296 4.350 0.020 0.000 0.189 28 E C 0.192 176.802 176.600 0.016 0.000 0.979 28 E CA 0.007 56.413 56.400 0.009 0.000 0.803 28 E CB -0.220 29.485 29.700 0.008 0.000 0.761 28 E HN 0.279 nan 8.360 nan 0.000 0.451 29 R N 2.840 123.358 120.500 0.029 0.000 4.591 29 R HA -0.070 4.282 4.340 0.020 0.000 0.174 29 R C -2.195 174.127 176.300 0.036 0.000 0.321 29 R CA -0.367 55.756 56.100 0.037 0.000 0.916 29 R CB -0.910 29.424 30.300 0.057 0.000 0.952 29 R HN 0.269 nan 8.270 nan 0.000 0.264 30 P HA 0.039 nan 4.420 nan 0.000 0.268 30 P C 0.646 177.965 177.300 0.031 0.000 1.204 30 P CA 0.586 63.698 63.100 0.020 0.000 0.768 30 P CB 1.095 32.803 31.700 0.014 0.000 0.842 31 G N 1.206 110.024 108.800 0.029 0.000 2.154 31 G HA2 -0.186 3.786 3.960 0.020 0.000 0.186 31 G HA3 -0.186 3.786 3.960 0.020 0.000 0.186 31 G C 0.089 175.025 174.900 0.059 0.000 1.000 31 G CA -0.532 44.592 45.100 0.039 0.000 0.664 31 G HN 0.481 nan 8.290 nan 0.000 0.513 32 K N -0.225 120.211 120.400 0.060 0.000 2.286 32 K HA 0.527 4.859 4.320 0.020 0.000 0.256 32 K C 0.306 176.949 176.600 0.072 0.000 0.999 32 K CA 0.357 56.703 56.287 0.098 0.000 0.908 32 K CB 0.635 33.161 32.500 0.044 0.000 0.981 32 K HN 0.291 nan 8.250 nan 0.000 0.500 33 I N 1.320 121.965 120.570 0.124 0.000 2.468 33 I HA 0.063 4.245 4.170 0.020 0.000 0.285 33 I C -0.923 175.257 176.117 0.105 0.000 1.039 33 I CA -0.770 60.575 61.300 0.076 0.000 1.074 33 I CB 1.865 39.900 38.000 0.060 0.000 1.228 33 I HN 0.511 nan 8.210 nan 0.000 0.436 34 D N 7.799 128.214 120.400 0.025 0.000 2.428 34 D HA 0.330 4.982 4.640 0.020 0.000 0.221 34 D C -0.031 176.286 176.300 0.029 0.000 1.123 34 D CA -0.031 53.981 54.000 0.020 0.000 0.869 34 D CB 0.985 41.754 40.800 -0.052 0.000 1.032 34 D HN 0.464 nan 8.370 nan 0.000 0.506 35 L N 3.117 124.383 121.223 0.073 0.000 3.110 35 L HA 0.374 4.726 4.340 0.020 0.000 0.266 35 L C 1.591 178.525 176.870 0.106 0.000 1.257 35 L CA -0.508 54.364 54.840 0.053 0.000 1.038 35 L CB 1.008 43.076 42.059 0.015 0.000 1.395 35 L HN 0.384 nan 8.230 nan 0.000 0.566 36 G N 0.061 108.929 108.800 0.113 0.000 2.542 36 G HA2 0.126 4.098 3.960 0.020 0.000 0.211 36 G HA3 0.126 4.098 3.960 0.020 0.000 0.211 36 G C 0.645 175.642 174.900 0.162 0.000 1.702 36 G CA -0.392 44.785 45.100 0.127 0.000 0.935 36 G HN 0.027 nan 8.290 nan 0.000 0.509 37 M N 1.708 121.385 119.600 0.128 0.000 2.245 37 M HA 0.152 4.644 4.480 0.020 0.000 0.335 37 M C 1.133 177.578 176.300 0.242 0.000 1.155 37 M CA 0.223 55.623 55.300 0.166 0.000 1.055 37 M CB 0.635 33.283 32.600 0.080 0.000 1.670 37 M HN 0.250 nan 8.290 nan 0.000 0.447 38 G N 3.506 112.546 108.800 0.400 0.000 3.008 38 G HA2 0.408 4.380 3.960 0.020 0.000 0.272 38 G HA3 0.408 4.380 3.960 0.020 0.000 0.272 38 G C -0.496 174.482 174.900 0.130 0.000 0.764 38 G CA -0.339 44.964 45.100 0.338 0.000 2.029 38 G HN 0.491 nan 8.290 nan 0.000 0.587 39 V N 1.836 121.756 119.914 0.010 0.000 2.555 39 V HA 0.327 4.459 4.120 0.020 0.000 0.302 39 V C -0.423 175.691 176.094 0.033 0.000 1.038 39 V CA -1.271 60.956 62.300 -0.122 0.000 0.887 39 V CB 1.677 33.274 31.823 -0.377 0.000 0.991 39 V HN 0.565 nan 8.190 nan 0.000 0.434 40 Y N 4.354 124.705 120.300 0.085 0.000 2.326 40 Y HA 0.409 4.970 4.550 0.018 0.000 0.333 40 Y C 0.146 176.083 175.900 0.063 0.000 1.240 40 Y CA 0.225 58.387 58.100 0.103 0.000 1.365 40 Y CB 0.845 39.443 38.460 0.230 0.000 1.289 40 Y HN 0.749 nan 8.280 nan 0.000 0.548 41 N N 2.462 120.627 118.700 -0.891 0.000 2.262 41 N HA 0.253 5.005 4.740 0.020 0.000 0.295 41 N C -1.669 173.272 175.510 -0.950 0.000 1.161 41 N CA -0.799 51.871 53.050 -0.632 0.000 0.767 41 N CB 1.359 39.642 38.487 -0.340 0.000 1.499 41 N HN 0.659 nan 8.380 nan 0.000 0.476 42 D N -0.873 119.301 120.400 -0.378 0.000 2.564 42 D HA 0.242 4.893 4.640 0.020 0.000 0.273 42 D C 0.584 176.810 176.300 -0.122 0.000 1.192 42 D CA -0.347 53.551 54.000 -0.170 0.000 1.080 42 D CB 0.391 41.216 40.800 0.040 0.000 1.160 42 D HN 0.282 nan 8.370 nan 0.000 0.607 43 E N -0.691 119.483 120.200 -0.042 0.000 2.219 43 E HA -0.136 4.226 4.350 0.020 0.000 0.198 43 E C 1.695 178.273 176.600 -0.038 0.000 0.998 43 E CA 1.428 57.807 56.400 -0.034 0.000 0.818 43 E CB -0.609 29.088 29.700 -0.005 0.000 0.741 43 E HN 0.560 nan 8.360 nan 0.000 0.477 44 T N -0.865 113.669 114.554 -0.033 0.000 3.043 44 T HA 0.135 4.497 4.350 0.020 0.000 0.263 44 T C 1.286 175.960 174.700 -0.043 0.000 1.094 44 T CA 0.957 63.040 62.100 -0.027 0.000 1.127 44 T CB 0.126 68.987 68.868 -0.011 0.000 0.905 44 T HN 0.405 nan 8.240 nan 0.000 0.490 45 G N 1.835 110.593 108.800 -0.071 0.000 2.164 45 G HA2 -0.191 3.781 3.960 0.020 0.000 0.212 45 G HA3 -0.191 3.781 3.960 0.020 0.000 0.212 45 G C -0.210 174.650 174.900 -0.068 0.000 1.031 45 G CA -0.336 44.714 45.100 -0.083 0.000 0.730 45 G HN 0.469 nan 8.290 nan 0.000 0.501 46 K N -0.384 119.982 120.400 -0.057 0.000 2.281 46 K HA 0.685 5.017 4.320 0.020 0.000 0.242 46 K C -0.400 176.198 176.600 -0.004 0.000 0.971 46 K CA -0.698 55.576 56.287 -0.021 0.000 0.834 46 K CB 1.696 34.200 32.500 0.007 0.000 1.181 46 K HN 0.016 nan 8.250 nan 0.000 0.435 47 T N 3.751 118.326 114.554 0.034 0.000 3.336 47 T HA 0.214 4.576 4.350 0.020 0.000 0.384 47 T C -2.077 172.715 174.700 0.153 0.000 1.704 47 T CA -1.238 60.926 62.100 0.107 0.000 1.334 47 T CB 0.158 69.058 68.868 0.053 0.000 1.131 47 T HN 0.440 nan 8.240 nan 0.000 0.684 48 P HA 0.312 nan 4.420 nan 0.000 0.274 48 P C -0.429 176.978 177.300 0.178 0.000 1.246 48 P CA -0.441 62.749 63.100 0.150 0.000 0.795 48 P CB 0.907 32.687 31.700 0.134 0.000 1.006 49 V N 2.612 122.611 119.914 0.142 0.000 2.455 49 V HA 0.012 4.144 4.120 0.020 0.000 0.273 49 V C 0.956 177.128 176.094 0.129 0.000 1.045 49 V CA -0.534 61.851 62.300 0.141 0.000 0.976 49 V CB 0.298 32.190 31.823 0.116 0.000 0.993 49 V HN 0.389 nan 8.190 nan 0.000 0.475 50 L N 4.881 126.188 121.223 0.140 0.000 2.516 50 L HA 0.022 4.373 4.340 0.020 0.000 0.288 50 L C 1.811 178.744 176.870 0.104 0.000 1.246 50 L CA 1.036 55.949 54.840 0.121 0.000 0.844 50 L CB 0.061 42.209 42.059 0.147 0.000 1.106 50 L HN 0.771 nan 8.230 nan 0.000 0.509 51 T N -0.234 114.370 114.554 0.084 0.000 2.777 51 T HA -0.150 4.211 4.350 0.020 0.000 0.266 51 T C 1.870 176.616 174.700 0.078 0.000 1.040 51 T CA 1.555 63.697 62.100 0.070 0.000 1.141 51 T CB -0.115 68.784 68.868 0.051 0.000 0.868 51 T HN 0.850 nan 8.240 nan 0.000 0.444 52 S N 1.434 117.193 115.700 0.098 0.000 2.383 52 S HA -0.110 4.372 4.470 0.020 0.000 0.229 52 S C 2.156 176.812 174.600 0.094 0.000 1.030 52 S CA 1.054 59.319 58.200 0.108 0.000 1.002 52 S CB -1.018 62.290 63.200 0.180 0.000 0.829 52 S HN 0.297 nan 8.310 nan 0.000 0.467 53 V N 2.259 122.241 119.914 0.113 0.000 2.307 53 V HA -0.126 4.006 4.120 0.020 0.000 0.245 53 V C 2.863 178.996 176.094 0.064 0.000 1.045 53 V CA 1.767 64.118 62.300 0.085 0.000 1.024 53 V CB -0.598 31.293 31.823 0.114 0.000 0.651 53 V HN 0.407 nan 8.190 nan 0.000 0.449 54 K N 0.392 120.838 120.400 0.076 0.000 2.026 54 K HA -0.173 4.158 4.320 0.020 0.000 0.208 54 K C 2.158 178.797 176.600 0.066 0.000 1.048 54 K CA 1.482 57.812 56.287 0.072 0.000 0.929 54 K CB -0.366 32.175 32.500 0.068 0.000 0.713 54 K HN 0.448 nan 8.250 nan 0.000 0.439 55 K N 0.321 120.758 120.400 0.062 0.000 2.097 55 K HA -0.081 4.251 4.320 0.020 0.000 0.206 55 K C 2.149 178.793 176.600 0.073 0.000 1.049 55 K CA 1.211 57.535 56.287 0.062 0.000 0.933 55 K CB -0.113 32.417 32.500 0.049 0.000 0.717 55 K HN 0.110 nan 8.250 nan 0.000 0.442 56 A N 1.571 124.420 122.820 0.048 0.000 1.930 56 A HA -0.173 4.159 4.320 0.020 0.000 0.217 56 A C 1.833 179.457 177.584 0.067 0.000 1.175 56 A CA 1.290 53.347 52.037 0.034 0.000 0.627 56 A CB -0.264 18.714 19.000 -0.036 0.000 0.815 56 A HN 0.266 nan 8.150 nan 0.000 0.443 57 E N -0.841 119.389 120.200 0.051 0.000 2.150 57 E HA -0.237 4.125 4.350 0.020 0.000 0.193 57 E C 2.180 178.839 176.600 0.098 0.000 0.985 57 E CA 1.236 57.684 56.400 0.080 0.000 0.814 57 E CB -0.095 29.678 29.700 0.122 0.000 0.752 57 E HN 0.698 nan 8.360 nan 0.000 0.466 58 Q N 0.511 120.367 119.800 0.093 0.000 2.050 58 Q HA -0.232 4.120 4.340 0.020 0.000 0.202 58 Q C 1.864 177.912 176.000 0.080 0.000 0.980 58 Q CA 1.603 57.453 55.803 0.078 0.000 0.840 58 Q CB -0.568 28.218 28.738 0.079 0.000 0.898 58 Q HN 0.391 nan 8.270 nan 0.000 0.424 59 Y N 0.289 120.589 120.300 -0.001 0.000 2.097 59 Y HA -0.220 4.341 4.550 0.018 0.000 0.282 59 Y C 1.800 177.694 175.900 -0.010 0.000 1.152 59 Y CA 2.095 60.190 58.100 -0.009 0.000 1.136 59 Y CB -0.334 38.115 38.460 -0.019 0.000 0.975 59 Y HN 0.171 nan 8.280 nan 0.000 0.498 60 L N -0.636 120.620 121.223 0.054 0.000 2.042 60 L HA -0.236 4.116 4.340 0.020 0.000 0.210 60 L C 2.440 179.270 176.870 -0.065 0.000 1.076 60 L CA 1.194 56.021 54.840 -0.022 0.000 0.749 60 L CB -0.862 41.227 42.059 0.051 0.000 0.893 60 L HN 0.339 nan 8.230 nan 0.000 0.432 61 L N 0.073 121.284 121.223 -0.020 0.000 2.127 61 L HA -0.208 4.144 4.340 0.020 0.000 0.211 61 L C 2.229 179.055 176.870 -0.073 0.000 1.089 61 L CA 1.832 56.657 54.840 -0.024 0.000 0.757 61 L CB -0.499 41.562 42.059 0.003 0.000 0.899 61 L HN 0.255 nan 8.230 nan 0.000 0.434 62 E N -1.472 118.652 120.200 -0.127 0.000 2.340 62 E HA -0.019 4.343 4.350 0.020 0.000 0.194 62 E C 1.110 177.584 176.600 -0.211 0.000 0.996 62 E CA 0.644 56.954 56.400 -0.150 0.000 0.869 62 E CB 0.128 29.742 29.700 -0.143 0.000 0.835 62 E HN 0.543 nan 8.360 nan 0.000 0.493 63 N N 0.053 118.563 118.700 -0.316 0.000 2.227 63 N HA 0.054 4.806 4.740 0.020 0.000 0.196 63 N C 0.077 175.482 175.510 -0.174 0.000 1.142 63 N CA 0.045 52.909 53.050 -0.309 0.000 0.887 63 N CB 0.739 38.877 38.487 -0.582 0.000 1.022 63 N HN 0.029 nan 8.380 nan 0.000 0.500 67 T N 0.350 114.884 114.554 -0.033 0.000 2.853 67 T HA 0.570 4.932 4.350 0.020 0.000 0.311 67 T C -1.288 173.386 174.700 -0.044 0.000 1.307 67 T CA -0.606 61.472 62.100 -0.037 0.000 1.019 67 T CB 1.818 70.668 68.868 -0.029 0.000 1.264 67 T HN -0.050 nan 8.240 nan 0.000 0.497 68 K N 2.140 122.502 120.400 -0.064 0.000 2.478 68 K HA 0.220 4.552 4.320 0.020 0.000 0.205 68 K C 0.380 176.904 176.600 -0.126 0.000 1.033 68 K CA -0.422 55.815 56.287 -0.083 0.000 1.091 68 K CB -0.053 32.388 32.500 -0.097 0.000 0.844 68 K HN 0.492 nan 8.250 nan 0.000 0.507 69 N N 1.270 119.911 118.700 -0.097 0.000 2.356 69 N HA -0.135 4.617 4.740 0.020 0.000 0.252 69 N C -0.476 175.001 175.510 -0.055 0.000 1.241 69 N CA 0.293 53.282 53.050 -0.101 0.000 0.861 69 N CB 0.144 38.618 38.487 -0.021 0.000 1.075 69 N HN -0.060 nan 8.380 nan 0.000 0.461 70 Y N 1.670 121.971 120.300 0.003 0.000 3.073 70 Y HA -0.125 4.439 4.550 0.023 0.000 0.343 70 Y C 0.911 176.816 175.900 0.007 0.000 1.274 70 Y CA 0.601 58.705 58.100 0.006 0.000 1.554 70 Y CB 0.100 38.565 38.460 0.009 0.000 1.250 70 Y HN 0.319 nan 8.280 nan 0.000 0.622 71 L N 2.078 123.420 121.223 0.198 0.000 2.416 71 L HA 0.524 4.876 4.340 0.020 0.000 0.262 71 L C 1.140 178.075 176.870 0.108 0.000 1.093 71 L CA -0.797 54.110 54.840 0.113 0.000 0.801 71 L CB 0.649 42.752 42.059 0.073 0.000 1.191 71 L HN 0.801 nan 8.230 nan 0.000 0.459 72 G N 0.018 108.864 108.800 0.077 0.000 2.636 72 G HA2 0.233 4.205 3.960 0.020 0.000 0.246 72 G HA3 0.233 4.205 3.960 0.020 0.000 0.246 72 G C 0.987 175.917 174.900 0.050 0.000 1.216 72 G CA -0.470 44.663 45.100 0.055 0.000 0.854 72 G HN 0.673 nan 8.290 nan 0.000 0.572 73 I N 0.405 120.981 120.570 0.010 0.000 2.236 73 I HA -0.216 3.966 4.170 0.020 0.000 0.249 73 I C 2.130 178.264 176.117 0.027 0.000 1.102 73 I CA 1.784 63.075 61.300 -0.016 0.000 1.365 73 I CB -0.119 37.827 38.000 -0.090 0.000 1.051 73 I HN 0.602 nan 8.210 nan 0.000 0.420 74 D N 0.519 120.955 120.400 0.060 0.000 2.328 74 D HA 0.159 4.811 4.640 0.020 0.000 0.226 74 D C 1.027 177.433 176.300 0.175 0.000 1.066 74 D CA 0.820 54.909 54.000 0.149 0.000 0.861 74 D CB -0.121 40.854 40.800 0.292 0.000 0.912 74 D HN 0.406 nan 8.370 nan 0.000 0.521 75 G N 0.823 109.695 108.800 0.119 0.000 2.615 75 G HA2 -0.223 3.749 3.960 0.020 0.000 0.218 75 G HA3 -0.223 3.749 3.960 0.020 0.000 0.218 75 G C -0.406 174.543 174.900 0.082 0.000 1.339 75 G CA -0.358 44.789 45.100 0.079 0.000 0.884 75 G HN 0.300 nan 8.290 nan 0.000 0.559 76 I N 3.456 124.052 120.570 0.045 0.000 2.505 76 I HA 0.125 4.307 4.170 0.020 0.000 0.287 76 I C -0.244 175.955 176.117 0.137 0.000 1.104 76 I CA -1.168 60.172 61.300 0.066 0.000 1.387 76 I CB 1.196 39.206 38.000 0.017 0.000 1.404 76 I HN 0.440 nan 8.210 nan 0.000 0.528 77 P HA -0.206 nan 4.420 nan 0.000 0.216 77 P C 1.028 178.372 177.300 0.073 0.000 1.153 77 P CA 1.529 64.682 63.100 0.088 0.000 0.858 77 P CB 0.346 32.081 31.700 0.059 0.000 0.789 78 E N -0.502 119.735 120.200 0.061 0.000 2.058 78 E HA -0.167 4.195 4.350 0.020 0.000 0.194 78 E C 1.887 178.507 176.600 0.032 0.000 0.997 78 E CA 0.928 57.345 56.400 0.029 0.000 0.801 78 E CB -1.413 28.295 29.700 0.013 0.000 0.746 78 E HN 0.236 nan 8.360 nan 0.000 0.450 79 F N 0.968 120.869 119.950 -0.081 0.000 2.087 79 F HA -0.216 4.323 4.527 0.020 0.000 0.299 79 F C 2.122 177.886 175.800 -0.059 0.000 1.100 79 F CA 2.124 60.057 58.000 -0.111 0.000 1.226 79 F CB -0.734 38.199 39.000 -0.111 0.000 0.983 79 F HN 0.065 nan 8.300 nan 0.000 0.479 80 G N 0.205 109.009 108.800 0.008 0.000 2.421 80 G HA2 -0.230 3.742 3.960 0.020 0.000 0.216 80 G HA3 -0.230 3.742 3.960 0.020 0.000 0.216 80 G C 1.817 176.640 174.900 -0.128 0.000 1.171 80 G CA 0.774 45.826 45.100 -0.080 0.000 0.775 80 G HN 0.339 nan 8.290 nan 0.000 0.543 81 R N -0.418 120.036 120.500 -0.077 0.000 2.080 81 R HA -0.099 4.253 4.340 0.020 0.000 0.236 81 R C 2.688 178.927 176.300 -0.101 0.000 1.137 81 R CA 1.571 57.630 56.100 -0.068 0.000 0.943 81 R CB -0.944 29.331 30.300 -0.043 0.000 0.846 81 R HN 0.383 nan 8.270 nan 0.000 0.431 82 C N -0.008 119.206 119.300 -0.143 0.000 2.419 82 C HA -0.063 4.409 4.460 0.020 0.000 0.281 82 C C 2.702 177.571 174.990 -0.201 0.000 1.336 82 C CA 0.923 59.844 59.018 -0.161 0.000 1.770 82 C CB -0.866 26.763 27.740 -0.185 0.000 1.929 82 C HN 0.556 nan 8.230 nan 0.000 0.509 83 T N 0.145 114.519 114.554 -0.301 0.000 2.821 83 T HA -0.182 4.179 4.350 0.020 0.000 0.267 83 T C 1.851 176.415 174.700 -0.226 0.000 1.046 83 T CA 1.312 63.242 62.100 -0.284 0.000 1.139 83 T CB -0.216 68.391 68.868 -0.435 0.000 0.871 83 T HN 0.631 nan 8.240 nan 0.000 0.454 84 Q N 0.475 120.187 119.800 -0.147 0.000 2.079 84 Q HA -0.073 4.279 4.340 0.020 0.000 0.200 84 Q C 2.401 178.392 176.000 -0.014 0.000 0.974 84 Q CA 1.159 56.946 55.803 -0.027 0.000 0.840 84 Q CB -0.014 28.778 28.738 0.090 0.000 0.898 84 Q HN 0.580 nan 8.270 nan 0.000 0.430 85 E N 0.167 120.344 120.200 -0.038 0.000 2.077 85 E HA -0.198 4.164 4.350 0.020 0.000 0.193 85 E C 1.912 178.467 176.600 -0.075 0.000 0.989 85 E CA 0.668 57.053 56.400 -0.024 0.000 0.800 85 E CB -0.002 29.680 29.700 -0.030 0.000 0.746 85 E HN 0.160 nan 8.360 nan 0.000 0.452 86 L N 0.761 121.911 121.223 -0.122 0.000 2.083 86 L HA -0.170 4.182 4.340 0.020 0.000 0.209 86 L C 1.974 178.678 176.870 -0.277 0.000 1.083 86 L CA 1.468 56.223 54.840 -0.141 0.000 0.752 86 L CB -0.147 41.854 42.059 -0.096 0.000 0.899 86 L HN 0.115 nan 8.230 nan 0.000 0.433 87 L N -2.674 118.284 121.223 -0.443 0.000 2.084 87 L HA -0.081 4.271 4.340 0.020 0.000 0.202 87 L C 2.021 178.502 176.870 -0.648 0.000 1.074 87 L CA 0.818 55.216 54.840 -0.736 0.000 0.757 87 L CB -0.462 40.917 42.059 -1.134 0.000 0.918 87 L HN 0.128 nan 8.230 nan 0.000 0.444 88 F N -0.120 119.748 119.950 -0.137 0.000 2.619 88 F HA 0.390 4.929 4.527 0.020 0.000 0.293 88 F C 1.262 177.017 175.800 -0.076 0.000 1.119 88 F CA 0.234 58.173 58.000 -0.101 0.000 1.445 88 F CB -0.348 38.603 39.000 -0.082 0.000 1.119 88 F HN 0.091 nan 8.300 nan 0.000 0.573 89 G N 0.236 109.073 108.800 0.062 0.000 2.617 89 G HA2 -0.151 3.821 3.960 0.020 0.000 0.686 89 G HA3 -0.151 3.821 3.960 0.020 0.000 0.686 89 G C 0.173 175.094 174.900 0.036 0.000 1.214 89 G CA -0.710 44.408 45.100 0.031 0.000 0.796 89 G HN -0.014 nan 8.290 nan 0.000 0.654 90 K N 0.618 121.027 120.400 0.013 0.000 2.015 90 K HA -0.076 4.256 4.320 0.020 0.000 0.220 90 K C 2.458 179.064 176.600 0.010 0.000 1.055 90 K CA 2.590 58.882 56.287 0.008 0.000 0.951 90 K CB -0.448 32.053 32.500 0.002 0.000 0.725 90 K HN 1.188 nan 8.250 nan 0.000 0.449 91 G N 0.009 108.814 108.800 0.009 0.000 3.609 91 G HA2 0.075 4.047 3.960 0.020 0.000 0.280 91 G HA3 0.075 4.047 3.960 0.020 0.000 0.280 91 G C -0.292 174.610 174.900 0.003 0.000 1.155 91 G CA -0.274 44.828 45.100 0.003 0.000 0.876 91 G HN 0.222 nan 8.290 nan 0.000 0.535 92 S N -0.127 115.582 115.700 0.016 0.000 2.558 92 S HA 0.300 4.781 4.470 0.020 0.000 0.291 92 S C 1.880 176.458 174.600 -0.037 0.000 1.306 92 S CA 0.309 58.513 58.200 0.006 0.000 1.056 92 S CB 0.911 64.141 63.200 0.050 0.000 0.836 92 S HN 0.542 nan 8.310 nan 0.000 0.504 93 A N 5.211 127.999 122.820 -0.055 0.000 1.930 93 A HA 0.042 4.374 4.320 0.020 0.000 0.217 93 A C 2.111 179.631 177.584 -0.107 0.000 1.175 93 A CA 1.127 53.125 52.037 -0.066 0.000 0.627 93 A CB -0.694 18.273 19.000 -0.055 0.000 0.815 93 A HN 0.883 nan 8.150 nan 0.000 0.443 94 L N -0.570 120.542 121.223 -0.185 0.000 2.081 94 L HA -0.233 4.118 4.340 0.020 0.000 0.212 94 L C 2.423 179.172 176.870 -0.202 0.000 1.080 94 L CA 1.390 56.066 54.840 -0.272 0.000 0.754 94 L CB -0.676 41.025 42.059 -0.596 0.000 0.893 94 L HN 0.409 nan 8.230 nan 0.000 0.433 95 I N -0.477 120.006 120.570 -0.145 0.000 2.235 95 I HA -0.211 3.971 4.170 0.020 0.000 0.241 95 I C 2.275 178.355 176.117 -0.062 0.000 1.085 95 I CA 0.855 62.106 61.300 -0.080 0.000 1.378 95 I CB -0.427 37.556 38.000 -0.029 0.000 1.076 95 I HN 0.302 nan 8.210 nan 0.000 0.415 96 N N 1.097 119.765 118.700 -0.053 0.000 2.069 96 N HA -0.197 4.555 4.740 0.020 0.000 0.191 96 N C 1.246 176.730 175.510 -0.043 0.000 1.031 96 N CA 1.548 54.574 53.050 -0.040 0.000 0.852 96 N CB -0.494 37.973 38.487 -0.033 0.000 1.018 96 N HN 0.365 nan 8.380 nan 0.000 0.423 97 D N 0.859 121.226 120.400 -0.055 0.000 2.363 97 D HA -0.018 4.634 4.640 0.020 0.000 0.220 97 D C 0.094 176.361 176.300 -0.055 0.000 0.994 97 D CA 0.310 54.280 54.000 -0.050 0.000 0.890 97 D CB 0.078 40.846 40.800 -0.054 0.000 0.906 97 D HN 0.306 nan 8.370 nan 0.000 0.530 98 K N -0.059 120.301 120.400 -0.067 0.000 3.150 98 K HA -0.221 4.111 4.320 0.020 0.000 0.267 98 K C 0.395 176.947 176.600 -0.081 0.000 1.028 98 K CA 0.216 56.460 56.287 -0.071 0.000 0.753 98 K CB -1.444 31.025 32.500 -0.051 0.000 1.288 98 K HN 0.211 nan 8.250 nan 0.000 0.473 99 R N -0.113 120.325 120.500 -0.103 0.000 2.359 99 R HA 0.253 4.604 4.340 0.020 0.000 0.231 99 R C 0.348 176.575 176.300 -0.122 0.000 0.913 99 R CA 0.447 56.488 56.100 -0.098 0.000 1.075 99 R CB 0.872 31.113 30.300 -0.099 0.000 1.087 99 R HN 0.327 nan 8.270 nan 0.000 0.515 100 A N 1.002 123.734 122.820 -0.146 0.000 2.371 100 A HA 0.678 5.010 4.320 0.020 0.000 0.311 100 A C -0.738 176.730 177.584 -0.194 0.000 1.068 100 A CA -0.778 51.174 52.037 -0.140 0.000 0.744 100 A CB 1.308 20.235 19.000 -0.123 0.000 1.239 100 A HN 0.004 nan 8.150 nan 0.000 0.435 101 R N 1.079 121.408 120.500 -0.284 0.000 2.532 101 R HA 0.636 4.988 4.340 0.020 0.000 0.297 101 R C -1.315 174.712 176.300 -0.456 0.000 0.984 101 R CA -0.279 55.443 56.100 -0.630 0.000 0.884 101 R CB 2.005 31.529 30.300 -1.293 0.000 1.182 101 R HN 0.757 nan 8.270 nan 0.000 0.442 102 T N 1.233 115.613 114.554 -0.290 0.000 2.829 102 T HA 0.660 5.022 4.350 0.020 0.000 0.280 102 T C -0.666 174.185 174.700 0.252 0.000 0.999 102 T CA -0.596 61.516 62.100 0.021 0.000 0.983 102 T CB 1.903 70.786 68.868 0.025 0.000 0.968 102 T HN 0.581 nan 8.240 nan 0.000 0.446 103 A N 2.893 125.931 122.820 0.363 0.000 2.318 103 A HA 0.575 4.906 4.320 0.020 0.000 0.317 103 A C -0.014 177.758 177.584 0.313 0.000 1.159 103 A CA -0.727 51.535 52.037 0.376 0.000 0.799 103 A CB 0.857 20.039 19.000 0.304 0.000 1.194 103 A HN 0.784 nan 8.150 nan 0.000 0.479 104 Q N 1.904 121.887 119.800 0.306 0.000 2.289 104 Q HA 0.353 4.705 4.340 0.020 0.000 0.273 104 Q C 0.051 176.138 176.000 0.144 0.000 1.029 104 Q CA 0.520 56.467 55.803 0.239 0.000 0.896 104 Q CB 0.422 29.141 28.738 -0.032 0.000 1.182 104 Q HN 0.830 nan 8.270 nan 0.000 0.385 105 T N 0.935 115.559 114.554 0.117 0.000 2.916 105 T HA 0.601 4.963 4.350 0.020 0.000 0.292 105 T C -2.668 171.979 174.700 -0.088 0.000 1.064 105 T CA -2.119 60.016 62.100 0.058 0.000 1.011 105 T CB 1.841 70.787 68.868 0.129 0.000 1.152 105 T HN 0.468 nan 8.240 nan 0.000 0.510 106 P HA 0.410 nan 4.420 nan 0.000 0.252 106 P C 0.683 177.927 177.300 -0.093 0.000 1.727 106 P CA 0.596 63.558 63.100 -0.230 0.000 1.134 106 P CB -0.469 30.986 31.700 -0.408 0.000 1.876 107 G N 2.697 111.474 108.800 -0.038 0.000 2.795 107 G HA2 -0.127 3.845 3.960 0.020 0.000 0.664 107 G HA3 -0.127 3.845 3.960 0.020 0.000 0.664 107 G C 0.847 175.760 174.900 0.021 0.000 1.381 107 G CA -0.488 44.614 45.100 0.003 0.000 0.853 107 G HN 0.425 nan 8.290 nan 0.000 0.545 108 G N -1.412 107.392 108.800 0.007 0.000 2.448 108 G HA2 0.150 4.122 3.960 0.020 0.000 0.218 108 G HA3 0.150 4.122 3.960 0.020 0.000 0.218 108 G C 1.748 176.683 174.900 0.059 0.000 1.135 108 G CA 2.294 47.397 45.100 0.004 0.000 0.784 108 G HN 1.138 nan 8.290 nan 0.000 0.543 109 T N 0.846 115.451 114.554 0.085 0.000 2.812 109 T HA 0.001 4.363 4.350 0.020 0.000 0.264 109 T C 2.521 177.270 174.700 0.081 0.000 1.042 109 T CA 1.242 63.425 62.100 0.139 0.000 1.140 109 T CB -0.401 68.564 68.868 0.162 0.000 0.870 109 T HN 0.318 nan 8.240 nan 0.000 0.445 110 G N 0.975 109.809 108.800 0.057 0.000 2.448 110 G HA2 -0.016 3.956 3.960 0.020 0.000 0.219 110 G HA3 -0.016 3.956 3.960 0.020 0.000 0.219 110 G C 1.749 176.710 174.900 0.100 0.000 1.127 110 G CA 0.860 45.995 45.100 0.060 0.000 0.766 110 G HN 0.567 nan 8.290 nan 0.000 0.552 111 A N 0.469 123.347 122.820 0.096 0.000 1.930 111 A HA 0.180 4.512 4.320 0.020 0.000 0.217 111 A C 2.387 180.042 177.584 0.118 0.000 1.175 111 A CA 0.997 53.106 52.037 0.119 0.000 0.627 111 A CB -0.300 18.768 19.000 0.113 0.000 0.815 111 A HN 0.347 nan 8.150 nan 0.000 0.443 112 L N -1.175 120.106 121.223 0.097 0.000 2.056 112 L HA -0.126 4.226 4.340 0.020 0.000 0.207 112 L C 2.814 179.655 176.870 -0.050 0.000 1.078 112 L CA 1.045 55.915 54.840 0.050 0.000 0.749 112 L CB -0.463 41.620 42.059 0.041 0.000 0.901 112 L HN 0.292 nan 8.230 nan 0.000 0.433 113 R N 0.406 120.892 120.500 -0.023 0.000 2.083 113 R HA -0.135 4.217 4.340 0.020 0.000 0.237 113 R C 2.138 178.468 176.300 0.049 0.000 1.137 113 R CA 1.666 57.753 56.100 -0.023 0.000 0.951 113 R CB -0.761 29.555 30.300 0.027 0.000 0.851 113 R HN 0.195 nan 8.270 nan 0.000 0.434 114 V N 1.165 121.140 119.914 0.101 0.000 2.295 114 V HA -0.221 3.911 4.120 0.020 0.000 0.246 114 V C 2.593 178.790 176.094 0.171 0.000 1.049 114 V CA 1.884 64.259 62.300 0.124 0.000 1.024 114 V CB -0.961 30.939 31.823 0.130 0.000 0.648 114 V HN 0.448 nan 8.190 nan 0.000 0.447 115 A N -0.054 122.877 122.820 0.186 0.000 1.908 115 A HA -0.140 4.192 4.320 0.020 0.000 0.218 115 A C 2.418 180.217 177.584 0.359 0.000 1.181 115 A CA 2.194 54.400 52.037 0.281 0.000 0.627 115 A CB -0.759 18.412 19.000 0.284 0.000 0.818 115 A HN 0.573 nan 8.150 nan 0.000 0.445 116 A N -0.022 122.959 122.820 0.267 0.000 1.873 116 A HA -0.173 4.158 4.320 0.020 0.000 0.215 116 A C 1.817 179.521 177.584 0.201 0.000 1.186 116 A CA 1.834 54.034 52.037 0.273 0.000 0.616 116 A CB -0.620 18.414 19.000 0.056 0.000 0.823 116 A HN 0.447 nan 8.150 nan 0.000 0.442 117 D N -1.026 119.465 120.400 0.152 0.000 2.123 117 D HA -0.146 4.506 4.640 0.020 0.000 0.196 117 D C 1.622 178.013 176.300 0.152 0.000 0.992 117 D CA 1.362 55.433 54.000 0.118 0.000 0.833 117 D CB -0.461 40.392 40.800 0.089 0.000 0.954 117 D HN 0.459 nan 8.370 nan 0.000 0.455 118 F N 1.490 121.477 119.950 0.062 0.000 2.069 118 F HA -0.164 4.375 4.527 0.021 0.000 0.298 118 F C 2.143 177.989 175.800 0.077 0.000 1.113 118 F CA 1.277 59.315 58.000 0.063 0.000 1.214 118 F CB -0.464 38.584 39.000 0.081 0.000 0.978 118 F HN -0.115 nan 8.300 nan 0.000 0.474 119 L N 0.043 121.269 121.223 0.005 0.000 2.017 119 L HA -0.185 4.167 4.340 0.020 0.000 0.208 119 L C 2.878 179.686 176.870 -0.103 0.000 1.073 119 L CA 1.202 55.973 54.840 -0.116 0.000 0.745 119 L CB -1.400 40.728 42.059 0.115 0.000 0.894 119 L HN 0.277 nan 8.230 nan 0.000 0.432 120 A N 1.430 124.248 122.820 -0.003 0.000 1.903 120 A HA -0.256 4.076 4.320 0.020 0.000 0.219 120 A C 1.996 179.555 177.584 -0.043 0.000 1.191 120 A CA 2.560 54.596 52.037 -0.001 0.000 0.638 120 A CB -0.417 18.605 19.000 0.037 0.000 0.823 120 A HN 0.546 nan 8.150 nan 0.000 0.451 121 K N -1.900 118.458 120.400 -0.071 0.000 2.455 121 K HA 0.305 4.637 4.320 0.020 0.000 0.206 121 K C 0.257 176.784 176.600 -0.121 0.000 1.027 121 K CA 0.268 56.511 56.287 -0.073 0.000 1.113 121 K CB 0.232 32.711 32.500 -0.035 0.000 0.850 121 K HN 0.308 nan 8.250 nan 0.000 0.503 122 N N 0.172 118.734 118.700 -0.230 0.000 2.067 122 N HA 0.030 4.782 4.740 0.020 0.000 0.227 122 N C -0.496 174.868 175.510 -0.244 0.000 1.348 122 N CA 0.620 53.510 53.050 -0.267 0.000 0.879 122 N CB 1.540 39.760 38.487 -0.445 0.000 1.109 122 N HN 0.473 nan 8.380 nan 0.000 0.501 123 T N -2.150 112.273 114.554 -0.219 0.000 2.831 123 T HA 0.332 4.694 4.350 0.020 0.000 0.287 123 T C 0.851 175.515 174.700 -0.061 0.000 1.070 123 T CA -0.442 61.584 62.100 -0.122 0.000 1.010 123 T CB 1.626 70.424 68.868 -0.116 0.000 1.264 123 T HN -0.081 nan 8.240 nan 0.000 0.532 124 S N -0.390 115.299 115.700 -0.019 0.000 2.575 124 S HA 0.218 4.700 4.470 0.020 0.000 0.215 124 S C 0.631 175.238 174.600 0.012 0.000 0.966 124 S CA -0.462 57.738 58.200 -0.000 0.000 0.911 124 S CB -0.704 62.505 63.200 0.016 0.000 0.780 124 S HN 0.696 nan 8.310 nan 0.000 0.514 125 V N 2.796 122.717 119.914 0.012 0.000 2.584 125 V HA 0.067 4.199 4.120 0.020 0.000 0.303 125 V C 0.447 176.546 176.094 0.010 0.000 1.035 125 V CA 0.621 62.935 62.300 0.023 0.000 1.172 125 V CB -0.308 31.529 31.823 0.024 0.000 0.896 125 V HN 0.475 nan 8.190 nan 0.000 0.486 134 W N 4.065 125.191 121.300 -0.290 0.000 2.314 134 W HA 0.742 5.414 4.660 0.019 0.000 0.310 134 W C 0.019 176.442 176.519 -0.159 0.000 1.075 134 W CA -0.421 56.812 57.345 -0.185 0.000 1.253 134 W CB 1.723 31.069 29.460 -0.190 0.000 1.238 134 W HN 0.503 nan 8.180 nan 0.000 0.440 135 V N 4.023 123.890 119.914 -0.080 0.000 2.994 135 V HA 0.687 4.819 4.120 0.020 0.000 0.318 135 V C 0.167 175.905 176.094 -0.594 0.000 1.085 135 V CA -0.727 61.447 62.300 -0.210 0.000 0.998 135 V CB 1.881 33.636 31.823 -0.113 0.000 1.063 135 V HN 0.489 nan 8.190 nan 0.000 0.447 136 S N 3.444 118.696 115.700 -0.746 0.000 2.652 136 S HA 0.490 4.972 4.470 0.020 0.000 0.270 136 S C -0.449 173.914 174.600 -0.395 0.000 1.243 136 S CA -0.364 57.244 58.200 -0.986 0.000 0.999 136 S CB 0.914 63.617 63.200 -0.829 0.000 0.973 136 S HN 0.994 nan 8.310 nan 0.000 0.544 137 N N 1.512 120.057 118.700 -0.259 0.000 2.500 137 N HA 0.487 5.239 4.740 0.020 0.000 0.291 137 N C -2.925 172.611 175.510 0.042 0.000 1.092 137 N CA -1.574 51.435 53.050 -0.069 0.000 0.890 137 N CB 1.877 40.346 38.487 -0.031 0.000 1.466 137 N HN 0.497 nan 8.380 nan 0.000 0.507 138 P HA 0.332 nan 4.420 nan 0.000 0.272 138 P C -0.252 177.014 177.300 -0.056 0.000 1.230 138 P CA -0.012 63.076 63.100 -0.020 0.000 0.788 138 P CB 1.482 33.105 31.700 -0.128 0.000 0.949 139 G N -0.330 108.442 108.800 -0.048 0.000 2.846 139 G HA2 0.363 4.335 3.960 0.020 0.000 0.299 139 G HA3 0.363 4.335 3.960 0.020 0.000 0.299 139 G C -2.274 172.676 174.900 0.084 0.000 1.242 139 G CA -0.614 44.476 45.100 -0.017 0.000 0.800 139 G HN 0.490 nan 8.290 nan 0.000 0.538 140 W N 3.197 124.467 121.300 -0.049 0.000 2.283 140 W HA 0.534 5.206 4.660 0.019 0.000 0.317 140 W C -1.233 175.223 176.519 -0.105 0.000 1.042 140 W CA -2.706 54.547 57.345 -0.152 0.000 1.348 140 W CB 1.499 30.759 29.460 -0.333 0.000 1.216 140 W HN 0.367 nan 8.180 nan 0.000 0.404 141 P HA -0.265 nan 4.420 nan 0.000 0.217 141 P C 1.245 178.262 177.300 -0.470 0.000 1.151 141 P CA 2.395 65.303 63.100 -0.319 0.000 0.849 141 P CB 0.018 31.556 31.700 -0.271 0.000 0.787 142 T N -1.213 112.737 114.554 -1.006 0.000 2.803 142 T HA -0.180 4.182 4.350 0.020 0.000 0.269 142 T C 1.634 176.032 174.700 -0.503 0.000 1.052 142 T CA 1.419 62.927 62.100 -0.986 0.000 1.136 142 T CB -1.004 66.736 68.868 -1.880 0.000 0.864 142 T HN 0.411 nan 8.240 nan 0.000 0.467 143 H N 0.644 119.533 119.070 -0.301 0.000 2.289 143 H HA -0.102 4.466 4.556 0.020 0.000 0.296 143 H C 2.581 177.983 175.328 0.123 0.000 1.091 143 H CA 1.609 57.712 56.048 0.092 0.000 1.274 143 H CB 0.036 29.975 29.762 0.295 0.000 1.364 143 H HN 0.247 nan 8.280 nan 0.000 0.490 144 K N 0.515 121.017 120.400 0.171 0.000 2.032 144 K HA -0.150 4.182 4.320 0.020 0.000 0.209 144 K C 2.373 178.998 176.600 0.041 0.000 1.048 144 K CA 1.740 58.090 56.287 0.106 0.000 0.927 144 K CB 0.012 32.517 32.500 0.009 0.000 0.712 144 K HN 0.121 nan 8.250 nan 0.000 0.441 145 S N 0.498 116.162 115.700 -0.061 0.000 2.383 145 S HA -0.136 4.346 4.470 0.020 0.000 0.229 145 S C 1.976 176.519 174.600 -0.095 0.000 1.030 145 S CA 1.472 59.616 58.200 -0.092 0.000 1.002 145 S CB -0.251 62.856 63.200 -0.154 0.000 0.829 145 S HN 0.152 nan 8.310 nan 0.000 0.467 146 V N 0.850 120.673 119.914 -0.153 0.000 2.307 146 V HA -0.112 4.020 4.120 0.020 0.000 0.245 146 V C 1.922 177.861 176.094 -0.260 0.000 1.045 146 V CA 1.622 63.773 62.300 -0.249 0.000 1.024 146 V CB -0.813 30.774 31.823 -0.394 0.000 0.651 146 V HN 0.401 nan 8.190 nan 0.000 0.449 147 F N 0.688 120.644 119.950 0.011 0.000 2.259 147 F HA -0.052 4.487 4.527 0.020 0.000 0.298 147 F C 2.191 177.980 175.800 -0.019 0.000 1.088 147 F CA 1.330 59.330 58.000 0.001 0.000 1.358 147 F CB -0.926 38.066 39.000 -0.014 0.000 1.040 147 F HN 0.193 nan 8.300 nan 0.000 0.505 148 N N -0.238 118.531 118.700 0.115 0.000 2.142 148 N HA -0.170 4.582 4.740 0.020 0.000 0.186 148 N C 2.019 177.541 175.510 0.021 0.000 1.023 148 N CA 1.313 54.392 53.050 0.047 0.000 0.852 148 N CB -0.166 38.328 38.487 0.011 0.000 0.998 148 N HN 0.235 nan 8.380 nan 0.000 0.424 149 S N 0.531 116.230 115.700 -0.002 0.000 2.442 149 S HA -0.027 4.455 4.470 0.020 0.000 0.236 149 S C 1.821 176.423 174.600 0.004 0.000 1.007 149 S CA 0.857 59.050 58.200 -0.012 0.000 0.965 149 S CB -0.125 63.056 63.200 -0.033 0.000 0.773 149 S HN 0.315 nan 8.310 nan 0.000 0.504 150 A N 0.562 123.395 122.820 0.022 0.000 2.251 150 A HA 0.571 4.902 4.320 0.020 0.000 0.209 150 A C 1.773 179.385 177.584 0.046 0.000 1.187 150 A CA 0.567 52.628 52.037 0.041 0.000 0.823 150 A CB -1.012 18.033 19.000 0.075 0.000 0.846 150 A HN 1.525 nan 8.150 nan 0.000 0.486 151 G N -1.559 107.264 108.800 0.038 0.000 2.175 151 G HA2 -0.200 3.772 3.960 0.020 0.000 0.244 151 G HA3 -0.200 3.772 3.960 0.020 0.000 0.244 151 G C 0.192 175.109 174.900 0.028 0.000 0.982 151 G CA 0.334 45.449 45.100 0.026 0.000 0.641 151 G HN 0.405 nan 8.290 nan 0.000 0.527 155 V N 2.542 122.344 119.914 -0.185 0.000 2.384 155 V HA 0.567 4.699 4.120 0.020 0.000 0.287 155 V C -0.158 175.713 176.094 -0.370 0.000 1.020 155 V CA -0.732 61.411 62.300 -0.262 0.000 0.850 155 V CB 1.254 32.998 31.823 -0.132 0.000 0.987 155 V HN 0.567 nan 8.190 nan 0.000 0.436 156 R N 3.003 123.123 120.500 -0.633 0.000 2.828 156 R HA 0.706 5.058 4.340 0.020 0.000 0.264 156 R C -0.551 175.439 176.300 -0.516 0.000 1.022 156 R CA -0.734 54.882 56.100 -0.807 0.000 1.021 156 R CB 1.992 31.191 30.300 -1.836 0.000 1.163 156 R HN 0.728 nan 8.270 nan 0.000 0.494 157 E N 0.871 120.921 120.200 -0.249 0.000 2.256 157 E HA 0.355 4.717 4.350 0.020 0.000 0.267 157 E C -1.150 175.604 176.600 0.257 0.000 0.892 157 E CA -0.815 55.563 56.400 -0.037 0.000 0.775 157 E CB 2.129 31.780 29.700 -0.081 0.000 1.207 157 E HN 0.452 nan 8.360 nan 0.000 0.420 158 Y N -0.658 119.762 120.300 0.201 0.000 2.485 158 Y HA 0.764 5.325 4.550 0.020 0.000 0.345 158 Y C -0.231 175.746 175.900 0.128 0.000 0.998 158 Y CA -1.554 56.651 58.100 0.174 0.000 1.059 158 Y CB 0.712 39.230 38.460 0.097 0.000 1.234 158 Y HN 0.542 nan 8.280 nan 0.000 0.461 159 A N 2.195 125.197 122.820 0.303 0.000 2.448 159 A HA 0.316 4.647 4.320 0.020 0.000 0.239 159 A C -0.580 177.219 177.584 0.359 0.000 1.080 159 A CA 0.608 52.781 52.037 0.227 0.000 0.779 159 A CB -0.125 18.960 19.000 0.141 0.000 1.026 159 A HN 1.122 nan 8.150 nan 0.000 0.499 160 Y N -0.568 119.795 120.300 0.105 0.000 2.623 160 Y HA 0.195 4.757 4.550 0.020 0.000 0.274 160 Y C -0.446 175.511 175.900 0.095 0.000 1.126 160 Y CA -0.018 58.138 58.100 0.093 0.000 1.061 160 Y CB 0.129 38.596 38.460 0.011 0.000 1.370 160 Y HN 0.667 nan 8.280 nan 0.000 0.537 161 Y N 2.753 123.094 120.300 0.069 0.000 2.361 161 Y HA 0.413 4.976 4.550 0.020 0.000 0.332 161 Y C -0.544 175.351 175.900 -0.008 0.000 1.101 161 Y CA -1.294 56.807 58.100 0.002 0.000 1.137 161 Y CB 0.920 39.438 38.460 0.096 0.000 1.207 161 Y HN 0.072 nan 8.280 nan 0.000 0.463 162 D N 4.776 124.777 120.400 -0.664 0.000 2.485 162 D HA 0.257 4.909 4.640 0.020 0.000 0.221 162 D C 0.590 176.342 176.300 -0.913 0.000 1.112 162 D CA 0.208 53.869 54.000 -0.566 0.000 0.911 162 D CB 1.143 41.696 40.800 -0.413 0.000 1.019 162 D HN 0.842 nan 8.370 nan 0.000 0.516 163 A N 3.769 126.253 122.820 -0.560 0.000 2.076 163 A HA -0.186 4.145 4.320 0.020 0.000 0.220 163 A C 1.810 179.062 177.584 -0.553 0.000 1.160 163 A CA 1.285 53.099 52.037 -0.372 0.000 0.653 163 A CB -0.088 18.905 19.000 -0.011 0.000 0.801 163 A HN 0.620 nan 8.150 nan 0.000 0.455 164 E N -0.736 119.174 120.200 -0.483 0.000 2.122 164 E HA -0.080 4.282 4.350 0.020 0.000 0.190 164 E C 0.826 177.089 176.600 -0.562 0.000 0.977 164 E CA 1.105 57.235 56.400 -0.449 0.000 0.820 164 E CB -0.090 29.456 29.700 -0.258 0.000 0.770 164 E HN 0.668 nan 8.360 nan 0.000 0.462 165 N N -0.204 118.188 118.700 -0.515 0.000 2.205 165 N HA 0.023 4.774 4.740 0.020 0.000 0.201 165 N C -0.911 174.400 175.510 -0.331 0.000 1.128 165 N CA 0.032 52.867 53.050 -0.358 0.000 0.867 165 N CB 0.431 38.790 38.487 -0.213 0.000 0.996 165 N HN 0.092 nan 8.380 nan 0.000 0.503 166 H N -0.522 118.301 119.070 -0.413 0.000 2.604 166 H HA -0.165 4.403 4.556 0.020 0.000 0.321 166 H C -0.125 175.127 175.328 -0.127 0.000 1.132 166 H CA 1.233 57.070 56.048 -0.353 0.000 1.129 166 H CB -1.764 27.714 29.762 -0.474 0.000 1.526 166 H HN 0.244 nan 8.280 nan 0.000 0.415 167 T N -0.722 113.696 114.554 -0.227 0.000 2.754 167 T HA 0.530 4.892 4.350 0.020 0.000 0.296 167 T C -0.579 174.037 174.700 -0.141 0.000 1.205 167 T CA -0.837 61.222 62.100 -0.068 0.000 1.009 167 T CB 1.927 70.750 68.868 -0.074 0.000 1.368 167 T HN 0.262 nan 8.240 nan 0.000 0.509 168 L N 2.531 123.681 121.223 -0.121 0.000 2.278 168 L HA 0.415 4.767 4.340 0.020 0.000 0.287 168 L C -0.164 176.598 176.870 -0.180 0.000 1.072 168 L CA -0.343 54.345 54.840 -0.252 0.000 0.819 168 L CB 0.476 42.342 42.059 -0.321 0.000 1.176 168 L HN 0.626 nan 8.230 nan 0.000 0.435 169 D N 4.587 124.876 120.400 -0.185 0.000 2.551 169 D HA -0.076 4.576 4.640 0.020 0.000 0.223 169 D C 0.992 177.274 176.300 -0.030 0.000 1.144 169 D CA -0.032 53.912 54.000 -0.093 0.000 1.025 169 D CB 0.308 41.051 40.800 -0.096 0.000 1.085 169 D HN 0.554 nan 8.370 nan 0.000 0.506 170 F N 2.411 122.272 119.950 -0.148 0.000 2.120 170 F HA -0.230 4.309 4.527 0.019 0.000 0.300 170 F C 1.758 177.524 175.800 -0.057 0.000 1.095 170 F CA 1.402 59.335 58.000 -0.110 0.000 1.249 170 F CB 0.233 39.171 39.000 -0.104 0.000 0.995 170 F HN 0.296 nan 8.300 nan 0.000 0.480 171 D N 0.149 120.545 120.400 -0.006 0.000 2.092 171 D HA -0.211 4.441 4.640 0.020 0.000 0.193 171 D C 2.342 178.577 176.300 -0.107 0.000 0.994 171 D CA 1.698 55.658 54.000 -0.067 0.000 0.828 171 D CB -0.701 40.092 40.800 -0.012 0.000 0.963 171 D HN 0.364 nan 8.370 nan 0.000 0.450 172 A N 0.877 123.657 122.820 -0.067 0.000 2.070 172 A HA -0.097 4.235 4.320 0.020 0.000 0.220 172 A C 2.251 179.811 177.584 -0.039 0.000 1.159 172 A CA 0.651 52.664 52.037 -0.039 0.000 0.656 172 A CB -0.606 18.386 19.000 -0.012 0.000 0.800 172 A HN 0.244 nan 8.150 nan 0.000 0.453 173 L N -0.441 120.723 121.223 -0.098 0.000 2.023 173 L HA -0.105 4.246 4.340 0.020 0.000 0.205 173 L C 2.277 179.024 176.870 -0.205 0.000 1.073 173 L CA 1.088 55.874 54.840 -0.089 0.000 0.745 173 L CB -0.229 41.746 42.059 -0.140 0.000 0.900 173 L HN 0.275 nan 8.230 nan 0.000 0.435 174 I N 0.622 120.984 120.570 -0.348 0.000 2.127 174 I HA -0.320 3.862 4.170 0.020 0.000 0.241 174 I C 2.150 178.184 176.117 -0.139 0.000 1.075 174 I CA 1.503 62.638 61.300 -0.277 0.000 1.334 174 I CB -1.596 36.206 38.000 -0.330 0.000 1.040 174 I HN 0.447 nan 8.210 nan 0.000 0.405 175 N N 0.278 118.911 118.700 -0.111 0.000 2.381 175 N HA -0.131 4.621 4.740 0.020 0.000 0.182 175 N C 1.995 177.476 175.510 -0.049 0.000 1.025 175 N CA 1.099 54.112 53.050 -0.060 0.000 0.888 175 N CB -0.133 38.330 38.487 -0.040 0.000 0.965 175 N HN 0.267 nan 8.380 nan 0.000 0.438 176 S N 0.632 116.302 115.700 -0.051 0.000 2.387 176 S HA 0.137 4.619 4.470 0.020 0.000 0.226 176 S C 1.734 176.237 174.600 -0.160 0.000 1.026 176 S CA 0.331 58.526 58.200 -0.009 0.000 0.972 176 S CB 0.052 63.311 63.200 0.099 0.000 0.814 176 S HN 0.205 nan 8.310 nan 0.000 0.477 177 L N 1.695 122.754 121.223 -0.274 0.000 2.599 177 L HA 0.152 4.503 4.340 0.020 0.000 0.230 177 L C 1.796 178.501 176.870 -0.275 0.000 1.141 177 L CA 0.002 54.523 54.840 -0.533 0.000 0.877 177 L CB -0.367 41.347 42.059 -0.575 0.000 1.009 177 L HN 0.257 nan 8.230 nan 0.000 0.447 178 N N 0.633 119.260 118.700 -0.121 0.000 2.244 178 N HA -0.220 4.532 4.740 0.020 0.000 0.183 178 N C 1.642 177.123 175.510 -0.048 0.000 1.016 178 N CA 1.021 54.057 53.050 -0.024 0.000 0.866 178 N CB 0.130 38.607 38.487 -0.017 0.000 0.980 178 N HN 0.452 nan 8.380 nan 0.000 0.430 179 E N 0.597 120.724 120.200 -0.121 0.000 2.478 179 E HA 0.039 4.401 4.350 0.020 0.000 0.198 179 E C -0.175 176.379 176.600 -0.077 0.000 1.046 179 E CA -0.197 56.184 56.400 -0.031 0.000 0.870 179 E CB 0.125 29.884 29.700 0.098 0.000 0.818 179 E HN 0.189 nan 8.360 nan 0.000 0.527 180 A N 1.447 124.030 122.820 -0.395 0.000 2.409 180 A HA 0.177 4.509 4.320 0.020 0.000 0.267 180 A C -0.232 177.406 177.584 0.089 0.000 1.127 180 A CA -0.316 51.450 52.037 -0.451 0.000 0.795 180 A CB 0.461 18.730 19.000 -1.219 0.000 1.061 180 A HN 0.260 nan 8.150 nan 0.000 0.502 181 Q N 1.031 120.940 119.800 0.183 0.000 2.260 181 Q HA 0.552 4.904 4.340 0.020 0.000 0.238 181 Q C 0.409 176.576 176.000 0.279 0.000 0.948 181 Q CA -0.467 55.462 55.803 0.210 0.000 0.895 181 Q CB 1.367 30.208 28.738 0.173 0.000 1.218 181 Q HN 0.895 nan 8.270 nan 0.000 0.470 182 A N 0.344 123.295 122.820 0.218 0.000 2.466 182 A HA 0.426 4.757 4.320 0.020 0.000 0.238 182 A C 1.107 178.810 177.584 0.199 0.000 1.074 182 A CA 0.694 52.859 52.037 0.215 0.000 0.774 182 A CB -0.584 18.484 19.000 0.113 0.000 1.015 182 A HN 0.997 nan 8.150 nan 0.000 0.498 183 G N 1.104 110.031 108.800 0.210 0.000 2.179 183 G HA2 -0.198 3.774 3.960 0.020 0.000 0.260 183 G HA3 -0.198 3.774 3.960 0.020 0.000 0.260 183 G C -0.056 174.945 174.900 0.169 0.000 0.977 183 G CA 0.537 45.736 45.100 0.166 0.000 0.641 183 G HN 0.879 nan 8.290 nan 0.000 0.533 184 D N -0.239 120.290 120.400 0.216 0.000 2.283 184 D HA 0.563 5.214 4.640 0.020 0.000 0.248 184 D C 0.483 176.871 176.300 0.147 0.000 1.072 184 D CA -0.193 53.919 54.000 0.188 0.000 0.929 184 D CB 1.745 42.689 40.800 0.240 0.000 1.182 184 D HN 0.130 nan 8.370 nan 0.000 0.433 185 V N 2.003 121.969 119.914 0.086 0.000 2.481 185 V HA 0.387 4.519 4.120 0.020 0.000 0.286 185 V C -0.067 175.988 176.094 -0.066 0.000 1.042 185 V CA -0.626 61.681 62.300 0.011 0.000 0.928 185 V CB 1.727 33.506 31.823 -0.074 0.000 0.986 185 V HN 0.242 nan 8.190 nan 0.000 0.462 186 V N 6.049 125.860 119.914 -0.170 0.000 2.444 186 V HA 0.446 4.578 4.120 0.020 0.000 0.294 186 V C -0.322 175.455 176.094 -0.528 0.000 1.022 186 V CA -0.524 61.526 62.300 -0.416 0.000 0.850 186 V CB 1.769 33.158 31.823 -0.724 0.000 0.992 186 V HN 0.709 nan 8.190 nan 0.000 0.426 187 L N 5.447 126.385 121.223 -0.474 0.000 2.264 187 L HA 0.655 5.007 4.340 0.020 0.000 0.289 187 L C -1.370 175.230 176.870 -0.449 0.000 1.044 187 L CA -0.127 54.471 54.840 -0.404 0.000 0.807 187 L CB 0.766 42.644 42.059 -0.301 0.000 1.192 187 L HN 0.490 nan 8.230 nan 0.000 0.425 188 F N 2.569 122.372 119.950 -0.245 0.000 2.508 188 F HA 0.422 4.960 4.527 0.019 0.000 0.325 188 F C 0.240 176.026 175.800 -0.022 0.000 1.090 188 F CA -0.617 57.265 58.000 -0.197 0.000 0.945 188 F CB 1.291 39.894 39.000 -0.662 0.000 1.156 188 F HN 0.387 nan 8.300 nan 0.000 0.463 189 H N 1.464 120.670 119.070 0.226 0.000 2.690 189 H HA 0.162 4.730 4.556 0.020 0.000 0.314 189 H C 1.054 176.482 175.328 0.167 0.000 1.069 189 H CA 0.019 56.156 56.048 0.149 0.000 1.436 189 H CB 1.509 31.355 29.762 0.140 0.000 1.462 189 H HN 0.959 nan 8.280 nan 0.000 0.511 190 G N 3.043 111.788 108.800 -0.091 0.000 2.476 190 G HA2 -0.216 3.756 3.960 0.020 0.000 0.218 190 G HA3 -0.216 3.756 3.960 0.020 0.000 0.218 190 G C 0.540 175.269 174.900 -0.285 0.000 1.164 190 G CA 1.251 45.944 45.100 -0.678 0.000 0.768 190 G HN 0.778 nan 8.290 nan 0.000 0.560 191 C N -5.491 113.747 119.300 -0.103 0.000 3.306 191 C HA 0.523 4.995 4.460 0.020 0.000 0.335 191 C C 0.531 175.668 174.990 0.246 0.000 1.382 191 C CA -0.844 58.293 59.018 0.198 0.000 1.254 191 C CB 0.725 28.598 27.740 0.222 0.000 1.555 191 C HN 0.985 nan 8.230 nan 0.000 0.463 192 C N 2.270 121.720 119.300 0.250 0.000 4.167 192 C HA -0.132 4.340 4.460 0.020 0.000 0.302 192 C C 0.685 175.784 174.990 0.180 0.000 1.384 192 C CA 1.181 60.290 59.018 0.152 0.000 2.041 192 C CB -3.449 24.293 27.740 0.004 0.000 1.303 192 C HN 1.301 nan 8.230 nan 0.000 0.718 193 H N 1.694 120.885 119.070 0.202 0.000 3.177 193 H HA -0.038 4.530 4.556 0.020 0.000 0.313 193 H C 0.504 175.931 175.328 0.165 0.000 0.983 193 H CA 1.819 57.995 56.048 0.213 0.000 1.358 193 H CB 0.399 30.195 29.762 0.057 0.000 1.294 193 H HN 0.817 nan 8.280 nan 0.000 0.587 194 N N 6.146 124.687 118.700 -0.266 0.000 2.424 194 N HA 0.163 4.915 4.740 0.020 0.000 0.271 194 N C -1.971 173.269 175.510 -0.451 0.000 0.985 194 N CA -1.833 51.097 53.050 -0.200 0.000 0.921 194 N CB 1.461 39.889 38.487 -0.098 0.000 1.149 194 N HN 0.442 nan 8.380 nan 0.000 0.492 195 P HA 0.041 nan 4.420 nan 0.000 0.268 195 P C 1.127 178.332 177.300 -0.159 0.000 1.248 195 P CA 0.356 63.306 63.100 -0.250 0.000 0.851 195 P CB 0.318 31.831 31.700 -0.312 0.000 1.238 196 T N -2.805 111.637 114.554 -0.186 0.000 2.778 196 T HA -0.055 4.307 4.350 0.020 0.000 0.269 196 T C 1.781 176.546 174.700 0.108 0.000 1.050 196 T CA 1.835 63.802 62.100 -0.222 0.000 1.137 196 T CB -1.629 67.052 68.868 -0.311 0.000 0.860 196 T HN 0.224 nan 8.240 nan 0.000 0.468 197 G N 1.091 110.027 108.800 0.227 0.000 2.162 197 G HA2 -0.178 3.794 3.960 0.020 0.000 0.260 197 G HA3 -0.178 3.794 3.960 0.020 0.000 0.260 197 G C 0.008 175.046 174.900 0.231 0.000 0.976 197 G CA 0.140 45.371 45.100 0.218 0.000 0.655 197 G HN 0.635 nan 8.290 nan 0.000 0.533 198 I N 1.594 122.311 120.570 0.245 0.000 2.330 198 I HA 0.440 4.622 4.170 0.020 0.000 0.289 198 I C -0.521 175.734 176.117 0.230 0.000 1.001 198 I CA -0.918 60.509 61.300 0.211 0.000 1.193 198 I CB 1.197 39.310 38.000 0.188 0.000 1.345 198 I HN -0.058 nan 8.210 nan 0.000 0.461 199 D N 7.613 128.131 120.400 0.196 0.000 2.299 199 D HA 0.512 5.164 4.640 0.020 0.000 0.243 199 D C -2.317 173.994 176.300 0.019 0.000 0.982 199 D CA -1.305 52.820 54.000 0.209 0.000 0.924 199 D CB 1.660 42.647 40.800 0.312 0.000 1.238 199 D HN 0.180 nan 8.370 nan 0.000 0.484 200 P HA 0.120 nan 4.420 nan 0.000 0.272 200 P C -0.082 177.040 177.300 -0.298 0.000 1.230 200 P CA -0.209 62.590 63.100 -0.501 0.000 0.788 200 P CB 0.394 31.346 31.700 -1.246 0.000 0.949 201 T N -0.656 113.758 114.554 -0.233 0.000 2.874 201 T HA 0.138 4.500 4.350 0.020 0.000 0.281 201 T C 1.080 175.825 174.700 0.076 0.000 0.994 201 T CA -0.663 61.412 62.100 -0.040 0.000 1.015 201 T CB 0.334 69.154 68.868 -0.080 0.000 1.028 201 T HN 0.164 nan 8.240 nan 0.000 0.523 202 L N 0.806 122.149 121.223 0.201 0.000 2.043 202 L HA -0.063 4.289 4.340 0.020 0.000 0.212 202 L C 2.371 179.350 176.870 0.181 0.000 1.075 202 L CA 1.953 56.962 54.840 0.281 0.000 0.752 202 L CB -1.167 41.000 42.059 0.180 0.000 0.891 202 L HN 0.803 nan 8.230 nan 0.000 0.432 203 E N -0.614 119.618 120.200 0.054 0.000 2.110 203 E HA -0.223 4.139 4.350 0.020 0.000 0.193 203 E C 2.235 178.797 176.600 -0.062 0.000 0.988 203 E CA 1.452 57.849 56.400 -0.005 0.000 0.804 203 E CB -0.234 29.433 29.700 -0.054 0.000 0.745 203 E HN 0.641 nan 8.360 nan 0.000 0.458 204 Q N -1.158 118.528 119.800 -0.190 0.000 2.123 204 Q HA -0.097 4.255 4.340 0.020 0.000 0.199 204 Q C 1.827 177.801 176.000 -0.044 0.000 0.966 204 Q CA 1.023 56.585 55.803 -0.401 0.000 0.845 204 Q CB -0.207 28.058 28.738 -0.788 0.000 0.907 204 Q HN 0.402 nan 8.270 nan 0.000 0.439 205 W N 1.437 122.778 121.300 0.068 0.000 2.355 205 W HA -0.209 4.463 4.660 0.020 0.000 0.309 205 W C 2.363 178.972 176.519 0.151 0.000 1.206 205 W CA 0.878 58.347 57.345 0.206 0.000 1.284 205 W CB 0.015 29.611 29.460 0.227 0.000 1.145 205 W HN 0.213 nan 8.180 nan 0.000 0.502 206 Q N -0.707 119.277 119.800 0.308 0.000 2.061 206 Q HA -0.200 4.151 4.340 0.020 0.000 0.204 206 Q C 2.021 178.068 176.000 0.077 0.000 0.984 206 Q CA 2.309 58.196 55.803 0.141 0.000 0.846 206 Q CB -0.720 28.075 28.738 0.095 0.000 0.902 206 Q HN 0.199 nan 8.270 nan 0.000 0.421 207 T N 1.188 115.805 114.554 0.105 0.000 2.788 207 T HA -0.098 4.264 4.350 0.020 0.000 0.268 207 T C 1.803 176.596 174.700 0.155 0.000 1.044 207 T CA 0.826 63.001 62.100 0.124 0.000 1.139 207 T CB -0.123 68.860 68.868 0.191 0.000 0.867 207 T HN 0.170 nan 8.240 nan 0.000 0.454 208 L N 0.508 121.875 121.223 0.241 0.000 2.056 208 L HA -0.025 4.327 4.340 0.020 0.000 0.207 208 L C 3.019 179.883 176.870 -0.011 0.000 1.078 208 L CA 1.072 56.073 54.840 0.269 0.000 0.749 208 L CB -0.602 41.714 42.059 0.429 0.000 0.901 208 L HN 0.236 nan 8.230 nan 0.000 0.433 209 A N -0.333 122.246 122.820 -0.401 0.000 1.908 209 A HA -0.299 4.032 4.320 0.020 0.000 0.218 209 A C 2.170 179.557 177.584 -0.329 0.000 1.181 209 A CA 2.013 53.488 52.037 -0.936 0.000 0.627 209 A CB -0.542 18.022 19.000 -0.726 0.000 0.818 209 A HN 0.424 nan 8.150 nan 0.000 0.445 210 Q N -0.415 119.275 119.800 -0.185 0.000 2.050 210 Q HA -0.142 4.210 4.340 0.020 0.000 0.202 210 Q C 1.864 177.762 176.000 -0.169 0.000 0.980 210 Q CA 1.957 57.674 55.803 -0.143 0.000 0.840 210 Q CB -0.660 28.030 28.738 -0.079 0.000 0.898 210 Q HN 0.481 nan 8.270 nan 0.000 0.424 211 L N 0.211 121.349 121.223 -0.142 0.000 2.042 211 L HA -0.119 4.233 4.340 0.020 0.000 0.210 211 L C 2.361 178.925 176.870 -0.509 0.000 1.076 211 L CA 2.378 57.069 54.840 -0.247 0.000 0.749 211 L CB -1.346 40.637 42.059 -0.126 0.000 0.893 211 L HN 0.372 nan 8.230 nan 0.000 0.432 212 S N -1.253 114.266 115.700 -0.303 0.000 2.359 212 S HA -0.198 4.284 4.470 0.020 0.000 0.223 212 S C 1.990 176.454 174.600 -0.227 0.000 1.039 212 S CA 1.846 59.940 58.200 -0.177 0.000 1.042 212 S CB -0.528 62.982 63.200 0.516 0.000 0.915 212 S HN 0.329 nan 8.310 nan 0.000 0.439 213 V N 1.797 121.584 119.914 -0.212 0.000 2.255 213 V HA -0.173 3.958 4.120 0.020 0.000 0.247 213 V C 2.576 178.517 176.094 -0.255 0.000 1.051 213 V CA 2.391 64.519 62.300 -0.286 0.000 1.018 213 V CB -0.897 30.713 31.823 -0.354 0.000 0.641 213 V HN 0.636 nan 8.190 nan 0.000 0.445 214 E N -0.220 119.810 120.200 -0.284 0.000 2.209 214 E HA -0.228 4.134 4.350 0.020 0.000 0.196 214 E C 1.948 178.369 176.600 -0.300 0.000 0.993 214 E CA 0.969 57.218 56.400 -0.252 0.000 0.819 214 E CB 0.104 29.668 29.700 -0.227 0.000 0.745 214 E HN 0.430 nan 8.360 nan 0.000 0.477 215 K N -0.925 119.167 120.400 -0.513 0.000 2.361 215 K HA 0.088 4.420 4.320 0.020 0.000 0.194 215 K C 0.841 177.236 176.600 -0.342 0.000 1.032 215 K CA 0.755 56.708 56.287 -0.557 0.000 1.048 215 K CB 0.980 32.781 32.500 -1.165 0.000 0.842 215 K HN 0.243 nan 8.250 nan 0.000 0.526 216 G N 2.123 110.774 108.800 -0.248 0.000 2.256 216 G HA2 -0.169 3.803 3.960 0.020 0.000 0.272 216 G HA3 -0.169 3.803 3.960 0.020 0.000 0.272 216 G C -0.508 174.519 174.900 0.212 0.000 1.076 216 G CA -0.212 44.889 45.100 0.002 0.000 0.882 216 G HN 0.060 nan 8.290 nan 0.000 0.497 217 W N -1.134 120.254 121.300 0.146 0.000 2.359 217 W HA 0.713 5.384 4.660 0.020 0.000 0.344 217 W C 0.134 176.783 176.519 0.216 0.000 1.170 217 W CA -1.845 55.592 57.345 0.152 0.000 1.296 217 W CB 0.873 30.420 29.460 0.144 0.000 1.197 217 W HN 0.209 nan 8.180 nan 0.000 0.618 218 L N 5.105 126.570 121.223 0.403 0.000 2.277 218 L HA 0.464 4.816 4.340 0.020 0.000 0.284 218 L C -2.390 174.643 176.870 0.271 0.000 1.028 218 L CA -2.364 52.664 54.840 0.312 0.000 0.835 218 L CB 0.469 42.667 42.059 0.231 0.000 1.215 218 L HN -0.018 nan 8.230 nan 0.000 0.425 219 P HA 0.196 nan 4.420 nan 0.000 0.271 219 P C -1.366 176.074 177.300 0.234 0.000 1.220 219 P CA -0.249 63.027 63.100 0.293 0.000 0.768 219 P CB 0.829 32.761 31.700 0.387 0.000 0.848 220 L N 5.598 126.881 121.223 0.101 0.000 2.415 220 L HA 0.524 4.876 4.340 0.020 0.000 0.268 220 L C -1.714 175.189 176.870 0.055 0.000 0.984 220 L CA -0.886 54.032 54.840 0.131 0.000 0.853 220 L CB -0.122 41.975 42.059 0.064 0.000 1.215 220 L HN 0.122 nan 8.230 nan 0.000 0.419 221 F N 3.323 123.344 119.950 0.119 0.000 2.404 221 F HA 0.402 4.941 4.527 0.019 0.000 0.339 221 F C 0.599 176.465 175.800 0.110 0.000 1.105 221 F CA -0.147 57.917 58.000 0.106 0.000 1.087 221 F CB 1.271 40.312 39.000 0.069 0.000 1.143 221 F HN 0.454 nan 8.300 nan 0.000 0.491 222 D N 3.802 124.315 120.400 0.188 0.000 2.414 222 D HA 0.172 4.824 4.640 0.020 0.000 0.232 222 D C -1.454 174.885 176.300 0.065 0.000 1.070 222 D CA -0.263 53.813 54.000 0.126 0.000 0.839 222 D CB 0.448 41.294 40.800 0.077 0.000 1.079 222 D HN 0.219 nan 8.370 nan 0.000 0.521 223 F N 2.980 122.946 119.950 0.027 0.000 2.363 223 F HA 0.461 5.000 4.527 0.020 0.000 0.366 223 F C 0.789 176.511 175.800 -0.129 0.000 1.083 223 F CA -0.642 57.350 58.000 -0.012 0.000 1.176 223 F CB 1.371 40.342 39.000 -0.048 0.000 1.432 223 F HN 0.522 nan 8.300 nan 0.000 0.482 224 A N 2.744 125.562 122.820 -0.003 0.000 2.288 224 A HA 0.158 4.490 4.320 0.020 0.000 0.216 224 A C 0.075 177.382 177.584 -0.461 0.000 1.199 224 A CA 0.374 52.219 52.037 -0.320 0.000 0.891 224 A CB -0.156 18.472 19.000 -0.620 0.000 0.923 224 A HN 0.572 nan 8.150 nan 0.000 0.500 225 Y N 0.210 120.601 120.300 0.153 0.000 2.713 225 Y HA 0.307 4.869 4.550 0.020 0.000 0.269 225 Y C 0.562 176.728 175.900 0.443 0.000 1.106 225 Y CA -0.736 57.501 58.100 0.229 0.000 1.174 225 Y CB 0.014 38.509 38.460 0.057 0.000 1.186 225 Y HN 0.369 nan 8.280 nan 0.000 0.555 226 Q N 0.992 121.109 119.800 0.528 0.000 2.244 226 Q HA 0.336 4.688 4.340 0.020 0.000 0.278 226 Q C 1.104 177.274 176.000 0.284 0.000 1.093 226 Q CA 1.431 57.490 55.803 0.426 0.000 0.916 226 Q CB 0.199 28.974 28.738 0.062 0.000 1.159 226 Q HN 0.810 nan 8.270 nan 0.000 0.384 227 G N 3.380 112.299 108.800 0.198 0.000 2.231 227 G HA2 -0.250 3.722 3.960 0.020 0.000 0.206 227 G HA3 -0.250 3.722 3.960 0.020 0.000 0.206 227 G C 0.151 174.954 174.900 -0.162 0.000 0.996 227 G CA 0.025 45.099 45.100 -0.044 0.000 0.645 227 G HN 0.649 nan 8.290 nan 0.000 0.498 228 F N 1.450 121.454 119.950 0.089 0.000 2.754 228 F HA 0.573 5.110 4.527 0.018 0.000 0.297 228 F C 2.480 178.312 175.800 0.053 0.000 1.122 228 F CA 1.259 59.294 58.000 0.059 0.000 1.400 228 F CB 0.249 39.307 39.000 0.096 0.000 1.117 228 F HN 0.362 nan 8.300 nan 0.000 0.587 229 A N 0.431 123.387 122.820 0.226 0.000 1.864 229 A HA 0.141 4.473 4.320 0.020 0.000 0.213 229 A C 2.050 179.699 177.584 0.107 0.000 1.266 229 A CA 0.888 53.028 52.037 0.172 0.000 0.612 229 A CB -0.090 19.029 19.000 0.198 0.000 0.940 229 A HN 0.248 nan 8.150 nan 0.000 0.463 230 R N -2.472 118.081 120.500 0.088 0.000 2.428 230 R HA 0.417 4.769 4.340 0.020 0.000 0.193 230 R C 0.618 176.919 176.300 0.001 0.000 0.852 230 R CA 0.618 56.746 56.100 0.047 0.000 1.055 230 R CB 1.077 31.417 30.300 0.065 0.000 1.343 230 R HN 0.628 nan 8.270 nan 0.000 0.655 234 E N 1.336 121.522 120.200 -0.024 0.000 2.106 234 E HA -0.166 4.196 4.350 0.020 0.000 0.192 234 E C 1.624 178.227 176.600 0.005 0.000 0.984 234 E CA 1.524 57.912 56.400 -0.020 0.000 0.806 234 E CB 0.116 29.806 29.700 -0.016 0.000 0.750 234 E HN 0.456 nan 8.360 nan 0.000 0.458 235 E N 1.074 121.287 120.200 0.022 0.000 2.077 235 E HA -0.148 4.214 4.350 0.020 0.000 0.193 235 E C 1.576 178.230 176.600 0.091 0.000 0.989 235 E CA 1.194 57.625 56.400 0.051 0.000 0.800 235 E CB -0.155 29.577 29.700 0.052 0.000 0.746 235 E HN 0.158 nan 8.360 nan 0.000 0.452 236 D N -0.230 120.242 120.400 0.121 0.000 2.351 236 D HA -0.060 4.592 4.640 0.020 0.000 0.216 236 D C 1.086 177.566 176.300 0.299 0.000 0.968 236 D CA 1.055 55.189 54.000 0.224 0.000 0.899 236 D CB -0.032 40.944 40.800 0.293 0.000 0.907 236 D HN 0.223 nan 8.370 nan 0.000 0.514 237 A N 0.108 123.016 122.820 0.146 0.000 2.348 237 A HA 0.062 4.393 4.320 0.020 0.000 0.224 237 A C 1.740 179.297 177.584 -0.045 0.000 1.227 237 A CA -0.136 51.949 52.037 0.080 0.000 0.885 237 A CB -0.010 18.910 19.000 -0.135 0.000 0.933 237 A HN 0.050 nan 8.150 nan 0.000 0.506 238 E N 0.207 120.392 120.200 -0.026 0.000 2.097 238 E HA -0.195 4.167 4.350 0.020 0.000 0.196 238 E C 2.083 178.577 176.600 -0.177 0.000 1.000 238 E CA 1.155 57.529 56.400 -0.044 0.000 0.804 238 E CB -0.252 29.469 29.700 0.036 0.000 0.740 238 E HN 0.608 nan 8.360 nan 0.000 0.454 239 G N 1.680 110.189 108.800 -0.485 0.000 2.433 239 G HA2 -0.273 3.699 3.960 0.020 0.000 0.216 239 G HA3 -0.273 3.699 3.960 0.020 0.000 0.216 239 G C 1.587 176.040 174.900 -0.745 0.000 1.186 239 G CA 0.841 45.216 45.100 -1.209 0.000 0.779 239 G HN 0.189 nan 8.290 nan 0.000 0.543 240 L N 0.629 121.401 121.223 -0.752 0.000 2.012 240 L HA 0.006 4.358 4.340 0.020 0.000 0.210 240 L C 2.834 179.521 176.870 -0.305 0.000 1.073 240 L CA 1.858 56.177 54.840 -0.869 0.000 0.748 240 L CB -0.487 41.215 42.059 -0.594 0.000 0.891 240 L HN 0.151 nan 8.230 nan 0.000 0.431 241 R N -0.485 119.936 120.500 -0.133 0.000 2.148 241 R HA -0.032 4.319 4.340 0.020 0.000 0.227 241 R C 2.249 178.590 176.300 0.068 0.000 1.103 241 R CA 0.955 57.070 56.100 0.025 0.000 0.983 241 R CB -0.557 29.757 30.300 0.024 0.000 0.874 241 R HN 0.559 nan 8.270 nan 0.000 0.451 242 A N 0.652 123.515 122.820 0.071 0.000 1.898 242 A HA -0.134 4.198 4.320 0.020 0.000 0.216 242 A C 1.764 179.467 177.584 0.199 0.000 1.181 242 A CA 1.096 53.214 52.037 0.136 0.000 0.620 242 A CB -0.451 18.661 19.000 0.186 0.000 0.819 242 A HN 0.162 nan 8.150 nan 0.000 0.442 243 F N 0.151 120.137 119.950 0.061 0.000 2.084 243 F HA -0.019 4.520 4.527 0.020 0.000 0.296 243 F C 2.823 178.757 175.800 0.224 0.000 1.111 243 F CA 0.937 59.059 58.000 0.204 0.000 1.224 243 F CB -0.748 38.333 39.000 0.136 0.000 0.991 243 F HN 0.237 nan 8.300 nan 0.000 0.471 244 A N -0.188 122.809 122.820 0.295 0.000 2.084 244 A HA -0.125 4.207 4.320 0.020 0.000 0.221 244 A C 2.267 179.926 177.584 0.125 0.000 1.161 244 A CA 1.733 53.884 52.037 0.190 0.000 0.653 244 A CB -1.222 17.879 19.000 0.169 0.000 0.802 244 A HN 0.322 nan 8.150 nan 0.000 0.457 245 A N -1.574 121.318 122.820 0.120 0.000 2.123 245 A HA 0.274 4.606 4.320 0.020 0.000 0.214 245 A C 1.910 179.521 177.584 0.046 0.000 1.152 245 A CA 1.202 53.276 52.037 0.061 0.000 0.728 245 A CB -0.241 18.788 19.000 0.048 0.000 0.814 245 A HN 0.512 nan 8.150 nan 0.000 0.464 246 M N -1.311 118.337 119.600 0.080 0.000 2.292 246 M HA 0.210 4.702 4.480 0.020 0.000 0.286 246 M C -0.268 175.970 176.300 -0.103 0.000 1.002 246 M CA 0.068 55.352 55.300 -0.026 0.000 1.029 246 M CB 0.465 33.006 32.600 -0.099 0.000 1.537 246 M HN 0.268 nan 8.290 nan 0.000 0.543 247 H N 0.374 119.480 119.070 0.061 0.000 2.502 247 H HA 0.302 4.870 4.556 0.020 0.000 0.338 247 H C 0.142 175.510 175.328 0.067 0.000 1.155 247 H CA -0.091 56.014 56.048 0.094 0.000 1.237 247 H CB 1.984 31.862 29.762 0.194 0.000 1.534 247 H HN 0.045 nan 8.280 nan 0.000 0.523 248 K N 0.841 121.340 120.400 0.165 0.000 2.242 248 K HA 0.081 4.413 4.320 0.020 0.000 0.200 248 K C -0.045 176.639 176.600 0.140 0.000 1.050 248 K CA 0.708 57.060 56.287 0.107 0.000 0.981 248 K CB 0.649 33.194 32.500 0.074 0.000 0.795 248 K HN 0.575 nan 8.250 nan 0.000 0.477 249 E N 0.551 120.882 120.200 0.217 0.000 2.340 249 E HA 0.502 4.864 4.350 0.020 0.000 0.273 249 E C -1.412 175.343 176.600 0.258 0.000 0.891 249 E CA -0.908 55.620 56.400 0.213 0.000 0.757 249 E CB 2.293 32.117 29.700 0.206 0.000 1.231 249 E HN -0.043 nan 8.360 nan 0.000 0.439 250 L N -1.527 119.832 121.223 0.227 0.000 2.921 250 L HA 0.568 4.920 4.340 0.020 0.000 0.261 250 L C -1.962 175.054 176.870 0.243 0.000 0.984 250 L CA -0.675 54.313 54.840 0.247 0.000 0.951 250 L CB 0.825 43.034 42.059 0.250 0.000 1.495 250 L HN 0.564 nan 8.230 nan 0.000 0.414 251 I N 1.302 122.033 120.570 0.267 0.000 2.498 251 I HA 0.749 4.930 4.170 0.020 0.000 0.290 251 I C -0.963 175.319 176.117 0.275 0.000 1.032 251 I CA -1.167 60.282 61.300 0.248 0.000 1.073 251 I CB 2.211 40.357 38.000 0.243 0.000 1.251 251 I HN 0.437 nan 8.210 nan 0.000 0.426 252 V N 4.755 124.810 119.914 0.236 0.000 2.444 252 V HA 0.652 4.784 4.120 0.020 0.000 0.294 252 V C 0.059 176.255 176.094 0.169 0.000 1.022 252 V CA -0.578 61.856 62.300 0.224 0.000 0.850 252 V CB 1.599 33.504 31.823 0.138 0.000 0.992 252 V HN 0.823 nan 8.190 nan 0.000 0.426 253 A N 4.003 126.935 122.820 0.186 0.000 2.267 253 A HA 0.827 5.159 4.320 0.020 0.000 0.315 253 A C 0.188 177.832 177.584 0.101 0.000 1.297 253 A CA -0.361 51.759 52.037 0.139 0.000 0.865 253 A CB 0.764 19.862 19.000 0.164 0.000 1.165 253 A HN 0.977 nan 8.150 nan 0.000 0.513 254 S N 1.387 117.096 115.700 0.015 0.000 2.607 254 S HA 0.857 5.339 4.470 0.020 0.000 0.303 254 S C -0.142 174.356 174.600 -0.171 0.000 1.086 254 S CA -0.530 57.621 58.200 -0.082 0.000 0.995 254 S CB 1.772 64.830 63.200 -0.237 0.000 1.084 254 S HN 1.136 nan 8.310 nan 0.000 0.507 255 S N -0.298 115.250 115.700 -0.253 0.000 2.568 255 S HA 0.656 5.138 4.470 0.020 0.000 0.293 255 S C -1.405 173.000 174.600 -0.325 0.000 1.089 255 S CA -0.558 57.505 58.200 -0.227 0.000 0.945 255 S CB 0.910 64.002 63.200 -0.180 0.000 1.077 255 S HN 0.710 nan 8.310 nan 0.000 0.485 256 Y N 1.547 121.849 120.300 0.004 0.000 2.588 256 Y HA 0.317 4.882 4.550 0.024 0.000 0.247 256 Y C 2.153 178.058 175.900 0.007 0.000 1.157 256 Y CA -0.199 57.938 58.100 0.060 0.000 1.215 256 Y CB 0.180 38.617 38.460 -0.039 0.000 1.245 256 Y HN 0.595 nan 8.280 nan 0.000 0.534 257 S N 0.198 115.902 115.700 0.006 0.000 2.370 257 S HA -0.189 4.293 4.470 0.020 0.000 0.226 257 S C 1.796 176.103 174.600 -0.488 0.000 1.033 257 S CA 1.737 59.811 58.200 -0.210 0.000 1.011 257 S CB 0.040 63.172 63.200 -0.114 0.000 0.852 257 S HN 0.294 nan 8.310 nan 0.000 0.457 258 K N 2.000 122.273 120.400 -0.211 0.000 2.063 258 K HA 0.093 4.425 4.320 0.020 0.000 0.204 258 K C 1.606 178.382 176.600 0.293 0.000 1.039 258 K CA 1.160 57.400 56.287 -0.077 0.000 0.957 258 K CB -0.546 31.840 32.500 -0.191 0.000 0.764 258 K HN 0.421 nan 8.250 nan 0.000 0.447 259 N N -0.217 118.774 118.700 0.485 0.000 2.573 259 N HA -0.095 4.657 4.740 0.020 0.000 0.187 259 N C 0.646 176.348 175.510 0.320 0.000 1.107 259 N CA 1.000 54.321 53.050 0.451 0.000 0.918 259 N CB -0.238 38.503 38.487 0.424 0.000 0.966 259 N HN 0.131 nan 8.380 nan 0.000 0.448 260 F N -1.009 119.088 119.950 0.246 0.000 2.767 260 F HA 0.400 4.937 4.527 0.016 0.000 0.323 260 F C 1.486 177.302 175.800 0.027 0.000 1.091 260 F CA -0.062 58.036 58.000 0.162 0.000 1.192 260 F CB 0.631 39.615 39.000 -0.027 0.000 1.056 260 F HN 0.126 nan 8.300 nan 0.000 0.571 261 G N 1.661 110.484 108.800 0.038 0.000 2.305 261 G HA2 -0.307 3.665 3.960 0.020 0.000 0.287 261 G HA3 -0.307 3.665 3.960 0.020 0.000 0.287 261 G C 0.457 175.280 174.900 -0.129 0.000 1.036 261 G CA 0.378 45.392 45.100 -0.143 0.000 0.887 261 G HN 0.409 nan 8.290 nan 0.000 0.505 262 L N -0.505 120.605 121.223 -0.189 0.000 2.928 262 L HA 0.266 4.618 4.340 0.020 0.000 0.246 262 L C 2.154 179.005 176.870 -0.031 0.000 1.239 262 L CA -0.829 53.984 54.840 -0.045 0.000 1.035 262 L CB -0.356 41.687 42.059 -0.028 0.000 1.360 262 L HN 0.311 nan 8.230 nan 0.000 0.529 263 Y N 1.163 121.522 120.300 0.098 0.000 2.024 263 Y HA -0.423 4.138 4.550 0.018 0.000 0.257 263 Y C 2.445 178.374 175.900 0.048 0.000 1.233 263 Y CA 2.252 60.393 58.100 0.070 0.000 1.087 263 Y CB -0.881 37.623 38.460 0.073 0.000 0.905 263 Y HN 0.572 nan 8.280 nan 0.000 0.503 264 N N -0.452 118.386 118.700 0.229 0.000 2.521 264 N HA -0.089 4.663 4.740 0.020 0.000 0.188 264 N C 0.796 176.349 175.510 0.071 0.000 1.146 264 N CA 1.006 54.130 53.050 0.124 0.000 0.893 264 N CB -0.376 38.172 38.487 0.101 0.000 0.975 264 N HN 0.393 nan 8.380 nan 0.000 0.451 265 E N 0.586 120.824 120.200 0.064 0.000 2.478 265 E HA 0.049 4.411 4.350 0.020 0.000 0.194 265 E C -0.225 176.367 176.600 -0.013 0.000 1.045 265 E CA -0.040 56.379 56.400 0.032 0.000 0.868 265 E CB 0.064 29.791 29.700 0.044 0.000 0.885 265 E HN 0.173 nan 8.360 nan 0.000 0.505 266 R N -0.108 120.390 120.500 -0.003 0.000 3.079 266 R HA -0.123 4.229 4.340 0.020 0.000 0.254 266 R C -0.779 175.486 176.300 -0.058 0.000 0.900 266 R CA 0.216 56.300 56.100 -0.027 0.000 0.641 266 R CB -3.067 27.200 30.300 -0.055 0.000 1.307 266 R HN -0.079 nan 8.270 nan 0.000 0.477 267 V N 0.439 120.338 119.914 -0.026 0.000 2.357 267 V HA 0.875 5.007 4.120 0.020 0.000 0.284 267 V C 1.142 177.324 176.094 0.146 0.000 1.018 267 V CA 0.091 62.385 62.300 -0.009 0.000 0.841 267 V CB 2.036 33.832 31.823 -0.045 0.000 0.991 267 V HN 0.703 nan 8.190 nan 0.000 0.437 268 G N 2.873 111.774 108.800 0.169 0.000 2.721 268 G HA2 0.915 4.887 3.960 0.020 0.000 0.296 268 G HA3 0.915 4.887 3.960 0.020 0.000 0.296 268 G C -1.432 173.652 174.900 0.306 0.000 1.383 268 G CA -0.154 45.060 45.100 0.191 0.000 0.788 268 G HN 1.129 nan 8.290 nan 0.000 0.500 269 A N -1.687 121.252 122.820 0.197 0.000 2.594 269 A HA 0.646 4.978 4.320 0.020 0.000 0.295 269 A C -1.298 176.369 177.584 0.138 0.000 1.071 269 A CA -0.349 51.827 52.037 0.231 0.000 0.685 269 A CB 1.480 20.608 19.000 0.213 0.000 1.285 269 A HN 1.780 nan 8.150 nan 0.000 0.405 270 C N 1.900 121.299 119.300 0.165 0.000 2.321 270 C HA 0.764 5.236 4.460 0.020 0.000 0.323 270 C C 0.022 175.102 174.990 0.150 0.000 1.191 270 C CA 0.025 59.132 59.018 0.148 0.000 1.455 270 C CB -0.540 27.291 27.740 0.151 0.000 2.083 270 C HN 0.809 nan 8.230 nan 0.000 0.442 271 T N 6.212 120.840 114.554 0.123 0.000 2.795 271 T HA 0.534 4.896 4.350 0.020 0.000 0.282 271 T C -0.676 174.101 174.700 0.129 0.000 0.980 271 T CA -0.232 61.938 62.100 0.117 0.000 1.012 271 T CB 1.227 70.173 68.868 0.129 0.000 0.936 271 T HN 0.561 nan 8.240 nan 0.000 0.457 272 L N 4.895 126.164 121.223 0.078 0.000 2.333 272 L HA 0.696 5.048 4.340 0.020 0.000 0.280 272 L C -0.973 175.923 176.870 0.043 0.000 1.004 272 L CA -0.513 54.369 54.840 0.069 0.000 0.820 272 L CB 1.522 43.601 42.059 0.034 0.000 1.247 272 L HN 0.434 nan 8.230 nan 0.000 0.416 273 V N 4.241 124.203 119.914 0.081 0.000 2.628 273 V HA 0.971 5.103 4.120 0.020 0.000 0.306 273 V C 0.018 176.152 176.094 0.066 0.000 1.045 273 V CA -0.239 62.080 62.300 0.032 0.000 0.905 273 V CB 1.261 33.092 31.823 0.013 0.000 0.997 273 V HN 0.973 nan 8.190 nan 0.000 0.436 274 A N 2.588 125.428 122.820 0.035 0.000 2.530 274 A HA 0.907 5.238 4.320 0.020 0.000 0.288 274 A C 0.959 178.564 177.584 0.035 0.000 1.172 274 A CA 0.060 52.134 52.037 0.062 0.000 0.733 274 A CB 1.239 20.282 19.000 0.071 0.000 1.320 274 A HN 1.179 nan 8.150 nan 0.000 0.419 275 A N -0.194 122.654 122.820 0.045 0.000 1.883 275 A HA 0.160 4.491 4.320 0.020 0.000 0.217 275 A C 0.616 178.205 177.584 0.008 0.000 1.186 275 A CA 2.472 54.526 52.037 0.028 0.000 0.624 275 A CB -0.799 18.221 19.000 0.034 0.000 0.822 275 A HN 1.044 nan 8.150 nan 0.000 0.444 276 D N -3.955 116.452 120.400 0.011 0.000 2.559 276 D HA 0.434 5.086 4.640 0.020 0.000 0.250 276 D C 0.665 176.964 176.300 -0.000 0.000 1.135 276 D CA 0.049 54.049 54.000 0.000 0.000 0.955 276 D CB 0.702 41.506 40.800 0.006 0.000 1.442 276 D HN 0.035 nan 8.370 nan 0.000 0.471 277 S N -0.864 114.831 115.700 -0.009 0.000 2.419 277 S HA -0.234 4.248 4.470 0.020 0.000 0.233 277 S C 1.494 176.100 174.600 0.010 0.000 1.016 277 S CA 0.900 59.094 58.200 -0.011 0.000 0.974 277 S CB -0.445 62.744 63.200 -0.017 0.000 0.786 277 S HN 0.555 nan 8.310 nan 0.000 0.492 278 E N 1.600 121.810 120.200 0.018 0.000 2.077 278 E HA -0.125 4.237 4.350 0.020 0.000 0.193 278 E C 1.826 178.454 176.600 0.047 0.000 0.989 278 E CA 1.760 58.178 56.400 0.031 0.000 0.800 278 E CB -0.609 29.107 29.700 0.027 0.000 0.746 278 E HN 0.635 nan 8.360 nan 0.000 0.452 279 T N 0.821 115.404 114.554 0.048 0.000 2.732 279 T HA -0.096 4.266 4.350 0.020 0.000 0.261 279 T C 1.946 176.700 174.700 0.090 0.000 1.040 279 T CA 1.195 63.337 62.100 0.070 0.000 1.145 279 T CB -0.475 68.434 68.868 0.068 0.000 0.866 279 T HN 0.053 nan 8.240 nan 0.000 0.427 280 V N 1.821 121.774 119.914 0.066 0.000 2.469 280 V HA -0.217 3.915 4.120 0.020 0.000 0.251 280 V C 1.948 178.100 176.094 0.097 0.000 1.064 280 V CA 2.119 64.458 62.300 0.064 0.000 1.066 280 V CB -0.564 31.254 31.823 -0.008 0.000 0.667 280 V HN 0.401 nan 8.190 nan 0.000 0.461 281 D N -0.655 119.794 120.400 0.082 0.000 2.117 281 D HA -0.142 4.510 4.640 0.020 0.000 0.198 281 D C 2.299 178.701 176.300 0.169 0.000 0.982 281 D CA 1.363 55.439 54.000 0.127 0.000 0.828 281 D CB -0.210 40.638 40.800 0.080 0.000 0.967 281 D HN 0.400 nan 8.370 nan 0.000 0.464 282 R N 0.345 120.924 120.500 0.132 0.000 2.081 282 R HA -0.050 4.302 4.340 0.020 0.000 0.235 282 R C 1.983 178.385 176.300 0.171 0.000 1.131 282 R CA 1.499 57.676 56.100 0.128 0.000 0.960 282 R CB -0.166 30.195 30.300 0.101 0.000 0.856 282 R HN 0.131 nan 8.270 nan 0.000 0.436 283 A N -0.040 122.907 122.820 0.211 0.000 1.898 283 A HA -0.134 4.197 4.320 0.020 0.000 0.216 283 A C 2.075 179.824 177.584 0.276 0.000 1.181 283 A CA 1.071 53.292 52.037 0.307 0.000 0.620 283 A CB -0.802 18.408 19.000 0.350 0.000 0.819 283 A HN 0.529 nan 8.150 nan 0.000 0.442 284 F N 1.731 121.698 119.950 0.029 0.000 2.202 284 F HA -0.252 4.286 4.527 0.019 0.000 0.301 284 F C 2.768 178.570 175.800 0.003 0.000 1.082 284 F CA 1.666 59.641 58.000 -0.040 0.000 1.313 284 F CB 0.082 39.068 39.000 -0.024 0.000 1.024 284 F HN 0.389 nan 8.300 nan 0.000 0.495 285 S N -0.507 115.233 115.700 0.066 0.000 2.382 285 S HA -0.238 4.244 4.470 0.020 0.000 0.228 285 S C 1.860 176.439 174.600 -0.034 0.000 1.027 285 S CA 1.033 59.220 58.200 -0.021 0.000 0.991 285 S CB -0.551 62.677 63.200 0.047 0.000 0.823 285 S HN 0.426 nan 8.310 nan 0.000 0.469 286 Q N 0.493 120.343 119.800 0.083 0.000 2.230 286 Q HA 0.115 4.467 4.340 0.020 0.000 0.202 286 Q C 2.087 178.180 176.000 0.154 0.000 0.963 286 Q CA 1.173 57.069 55.803 0.155 0.000 0.866 286 Q CB -0.462 28.454 28.738 0.296 0.000 0.931 286 Q HN 0.736 nan 8.270 nan 0.000 0.452 287 M N 0.372 119.971 119.600 -0.001 0.000 2.132 287 M HA -0.153 4.339 4.480 0.020 0.000 0.263 287 M C 1.714 177.871 176.300 -0.238 0.000 1.065 287 M CA 1.449 56.646 55.300 -0.172 0.000 1.122 287 M CB 0.103 32.413 32.600 -0.482 0.000 1.365 287 M HN -0.026 nan 8.290 nan 0.000 0.411 288 K N 0.186 120.352 120.400 -0.389 0.000 2.097 288 K HA -0.114 4.218 4.320 0.020 0.000 0.206 288 K C 1.976 178.459 176.600 -0.195 0.000 1.049 288 K CA 1.349 57.430 56.287 -0.342 0.000 0.933 288 K CB -0.294 31.974 32.500 -0.386 0.000 0.717 288 K HN 0.433 nan 8.250 nan 0.000 0.442 289 A N 1.741 124.487 122.820 -0.124 0.000 1.877 289 A HA -0.133 4.199 4.320 0.020 0.000 0.216 289 A C 2.420 179.957 177.584 -0.078 0.000 1.186 289 A CA 1.873 53.863 52.037 -0.078 0.000 0.620 289 A CB -0.686 18.297 19.000 -0.029 0.000 0.822 289 A HN 0.328 nan 8.150 nan 0.000 0.443 290 A N -0.234 122.559 122.820 -0.045 0.000 1.940 290 A HA -0.110 4.222 4.320 0.020 0.000 0.219 290 A C 2.115 179.628 177.584 -0.120 0.000 1.176 290 A CA 1.627 53.646 52.037 -0.030 0.000 0.631 290 A CB -0.584 18.453 19.000 0.062 0.000 0.814 290 A HN 0.526 nan 8.150 nan 0.000 0.446 291 I N -1.330 119.121 120.570 -0.197 0.000 2.286 291 I HA -0.179 4.002 4.170 0.020 0.000 0.245 291 I C 2.605 178.457 176.117 -0.441 0.000 1.104 291 I CA 1.382 62.448 61.300 -0.389 0.000 1.397 291 I CB -0.231 37.550 38.000 -0.365 0.000 1.072 291 I HN 0.284 nan 8.210 nan 0.000 0.417 292 R N 1.683 122.019 120.500 -0.274 0.000 2.105 292 R HA -0.153 4.198 4.340 0.020 0.000 0.239 292 R C 1.771 177.964 176.300 -0.178 0.000 1.135 292 R CA 2.064 58.035 56.100 -0.215 0.000 0.967 292 R CB -0.931 29.280 30.300 -0.149 0.000 0.861 292 R HN 0.394 nan 8.270 nan 0.000 0.442 293 V N -0.950 118.876 119.914 -0.148 0.000 3.620 293 V HA 0.227 4.359 4.120 0.020 0.000 0.286 293 V C 1.115 177.151 176.094 -0.096 0.000 1.288 293 V CA 0.758 62.999 62.300 -0.098 0.000 1.178 293 V CB -0.305 31.480 31.823 -0.064 0.000 0.986 293 V HN 0.245 nan 8.190 nan 0.000 0.431 294 N N 1.610 120.209 118.700 -0.168 0.000 2.830 294 N HA 0.122 4.874 4.740 0.020 0.000 0.232 294 N C 1.295 176.775 175.510 -0.050 0.000 1.062 294 N CA 1.469 54.449 53.050 -0.118 0.000 1.204 294 N CB 0.176 38.559 38.487 -0.174 0.000 1.589 294 N HN 0.598 nan 8.380 nan 0.000 0.604 295 Y N -1.454 118.841 120.300 -0.008 0.000 2.500 295 Y HA 0.583 5.146 4.550 0.021 0.000 0.246 295 Y C 1.299 177.195 175.900 -0.006 0.000 1.146 295 Y CA 0.361 58.459 58.100 -0.002 0.000 1.230 295 Y CB -0.047 38.415 38.460 0.003 0.000 1.214 295 Y HN 0.151 nan 8.280 nan 0.000 0.526 296 S N 0.109 115.681 115.700 -0.213 0.000 3.467 296 S HA -0.250 4.232 4.470 0.020 0.000 0.248 296 S C 0.323 174.885 174.600 -0.062 0.000 1.578 296 S CA 1.629 59.745 58.200 -0.140 0.000 3.513 296 S CB -1.758 61.402 63.200 -0.066 0.000 0.732 296 S HN 0.658 nan 8.310 nan 0.000 0.470 297 S N 3.695 119.492 115.700 0.162 0.000 2.568 297 S HA 0.750 5.232 4.470 0.020 0.000 0.293 297 S C -2.892 171.924 174.600 0.359 0.000 1.089 297 S CA -0.794 57.538 58.200 0.220 0.000 0.945 297 S CB 2.322 65.634 63.200 0.186 0.000 1.077 297 S HN 0.671 nan 8.310 nan 0.000 0.485 298 P HA 0.374 nan 4.420 nan 0.000 0.279 298 P C -2.861 174.422 177.300 -0.028 0.000 1.252 298 P CA -1.874 61.250 63.100 0.040 0.000 0.811 298 P CB -0.362 31.349 31.700 0.017 0.000 1.035 299 P HA 0.074 nan 4.420 nan 0.000 0.271 299 P C 0.388 177.629 177.300 -0.097 0.000 1.220 299 P CA 0.034 63.087 63.100 -0.077 0.000 0.768 299 P CB 0.726 32.370 31.700 -0.093 0.000 0.848 300 A N 3.278 126.063 122.820 -0.058 0.000 1.874 300 A HA -0.180 4.152 4.320 0.020 0.000 0.214 300 A C 2.161 179.697 177.584 -0.080 0.000 1.189 300 A CA 1.450 53.440 52.037 -0.078 0.000 0.615 300 A CB -1.619 17.358 19.000 -0.038 0.000 0.830 300 A HN 0.652 nan 8.150 nan 0.000 0.443 301 H N -0.019 118.982 119.070 -0.114 0.000 2.255 301 H HA -0.167 4.387 4.556 -0.004 0.000 0.290 301 H C 2.221 177.466 175.328 -0.139 0.000 1.087 301 H CA 2.517 58.502 56.048 -0.105 0.000 1.213 301 H CB -0.677 29.039 29.762 -0.077 0.000 1.349 301 H HN 0.359 nan 8.280 nan 0.000 0.487 302 G N -0.490 108.230 108.800 -0.133 0.000 2.446 302 G HA2 -0.288 3.684 3.960 0.020 0.000 0.217 302 G HA3 -0.288 3.684 3.960 0.020 0.000 0.217 302 G C 1.900 176.581 174.900 -0.365 0.000 1.168 302 G CA 1.350 46.311 45.100 -0.231 0.000 0.771 302 G HN 0.652 nan 8.290 nan 0.000 0.551 303 A N 0.455 123.019 122.820 -0.426 0.000 1.930 303 A HA 0.089 4.420 4.320 0.020 0.000 0.217 303 A C 2.694 180.037 177.584 -0.402 0.000 1.175 303 A CA 2.091 53.755 52.037 -0.622 0.000 0.627 303 A CB -0.497 17.885 19.000 -1.031 0.000 0.815 303 A HN 0.309 nan 8.150 nan 0.000 0.443 304 S N -0.298 115.212 115.700 -0.315 0.000 2.370 304 S HA -0.144 4.338 4.470 0.020 0.000 0.226 304 S C 1.901 176.351 174.600 -0.250 0.000 1.033 304 S CA 1.447 59.515 58.200 -0.220 0.000 1.011 304 S CB -0.485 62.613 63.200 -0.171 0.000 0.852 304 S HN 0.355 nan 8.310 nan 0.000 0.457 305 V N 1.503 121.209 119.914 -0.347 0.000 2.255 305 V HA -0.165 3.966 4.120 0.020 0.000 0.247 305 V C 2.335 178.196 176.094 -0.389 0.000 1.051 305 V CA 1.602 63.700 62.300 -0.336 0.000 1.018 305 V CB -0.778 30.824 31.823 -0.367 0.000 0.641 305 V HN 0.347 nan 8.190 nan 0.000 0.445 306 V N 0.204 119.778 119.914 -0.567 0.000 2.332 306 V HA -0.271 3.860 4.120 0.020 0.000 0.248 306 V C 2.651 178.428 176.094 -0.529 0.000 1.055 306 V CA 2.087 63.861 62.300 -0.876 0.000 1.038 306 V CB -1.123 30.028 31.823 -1.120 0.000 0.651 306 V HN 0.572 nan 8.190 nan 0.000 0.450 307 A N -0.428 122.222 122.820 -0.284 0.000 1.898 307 A HA -0.191 4.141 4.320 0.020 0.000 0.216 307 A C 2.403 179.878 177.584 -0.181 0.000 1.181 307 A CA 2.295 54.230 52.037 -0.171 0.000 0.620 307 A CB -0.957 18.011 19.000 -0.054 0.000 0.819 307 A HN 0.486 nan 8.150 nan 0.000 0.442 308 T N 0.487 114.929 114.554 -0.186 0.000 2.684 308 T HA -0.142 4.220 4.350 0.020 0.000 0.267 308 T C 1.805 176.385 174.700 -0.200 0.000 1.036 308 T CA 1.662 63.644 62.100 -0.197 0.000 1.148 308 T CB -0.420 68.341 68.868 -0.179 0.000 0.863 308 T HN 0.414 nan 8.240 nan 0.000 0.436 309 I N 0.577 121.035 120.570 -0.187 0.000 2.163 309 I HA -0.118 4.063 4.170 0.020 0.000 0.240 309 I C 2.268 178.321 176.117 -0.106 0.000 1.081 309 I CA 1.239 62.466 61.300 -0.122 0.000 1.353 309 I CB -0.346 37.611 38.000 -0.072 0.000 1.054 309 I HN 0.193 nan 8.210 nan 0.000 0.407 310 L N 0.338 121.463 121.223 -0.164 0.000 2.191 310 L HA -0.168 4.184 4.340 0.020 0.000 0.212 310 L C 2.529 179.348 176.870 -0.085 0.000 1.103 310 L CA 1.530 56.296 54.840 -0.122 0.000 0.769 310 L CB -0.608 41.339 42.059 -0.188 0.000 0.908 310 L HN 0.376 nan 8.230 nan 0.000 0.438 311 S N -1.844 113.792 115.700 -0.107 0.000 2.558 311 S HA -0.017 4.465 4.470 0.020 0.000 0.217 311 S C 0.868 175.416 174.600 -0.087 0.000 0.975 311 S CA -0.266 57.881 58.200 -0.089 0.000 0.912 311 S CB -0.236 62.908 63.200 -0.095 0.000 0.776 311 S HN 0.355 nan 8.310 nan 0.000 0.526 312 N N 1.563 120.205 118.700 -0.096 0.000 2.501 312 N HA 0.191 4.943 4.740 0.020 0.000 0.245 312 N C -0.513 174.969 175.510 -0.046 0.000 0.974 312 N CA -0.137 52.858 53.050 -0.093 0.000 0.941 312 N CB 1.369 39.768 38.487 -0.147 0.000 1.122 312 N HN -0.078 nan 8.380 nan 0.000 0.507 313 D N 2.970 123.351 120.400 -0.032 0.000 2.157 313 D HA -0.209 4.443 4.640 0.020 0.000 0.191 313 D C 1.611 177.909 176.300 -0.003 0.000 1.004 313 D CA 1.744 55.737 54.000 -0.011 0.000 0.854 313 D CB -0.026 40.766 40.800 -0.013 0.000 0.936 313 D HN 0.708 nan 8.370 nan 0.000 0.446 314 A N 0.433 123.245 122.820 -0.014 0.000 1.835 314 A HA -0.161 4.171 4.320 0.020 0.000 0.215 314 A C 2.165 179.754 177.584 0.008 0.000 1.199 314 A CA 1.157 53.190 52.037 -0.006 0.000 0.615 314 A CB -0.894 18.097 19.000 -0.014 0.000 0.838 314 A HN 0.172 nan 8.150 nan 0.000 0.444 315 L N -0.276 120.947 121.223 -0.000 0.000 2.079 315 L HA -0.139 4.212 4.340 0.020 0.000 0.210 315 L C 2.566 179.491 176.870 0.091 0.000 1.081 315 L CA 2.206 57.061 54.840 0.026 0.000 0.752 315 L CB -0.895 41.154 42.059 -0.017 0.000 0.896 315 L HN 0.542 nan 8.230 nan 0.000 0.433 316 R N -0.677 119.876 120.500 0.088 0.000 2.092 316 R HA -0.133 4.219 4.340 0.020 0.000 0.231 316 R C 2.244 178.645 176.300 0.168 0.000 1.119 316 R CA 1.251 57.464 56.100 0.188 0.000 0.970 316 R CB -0.192 30.189 30.300 0.134 0.000 0.864 316 R HN 0.325 nan 8.270 nan 0.000 0.440 317 A N 1.163 124.024 122.820 0.068 0.000 1.883 317 A HA -0.164 4.168 4.320 0.020 0.000 0.217 317 A C 2.158 179.734 177.584 -0.012 0.000 1.186 317 A CA 1.614 53.658 52.037 0.011 0.000 0.624 317 A CB -0.581 18.418 19.000 -0.002 0.000 0.822 317 A HN 0.374 nan 8.150 nan 0.000 0.444 318 I N -2.390 118.192 120.570 0.020 0.000 2.179 318 I HA -0.280 3.902 4.170 0.020 0.000 0.242 318 I C 2.448 178.558 176.117 -0.012 0.000 1.088 318 I CA 1.782 63.086 61.300 0.006 0.000 1.357 318 I CB -0.410 37.611 38.000 0.035 0.000 1.051 318 I HN 0.743 nan 8.210 nan 0.000 0.409 319 W N 2.325 123.557 121.300 -0.114 0.000 2.335 319 W HA -0.222 4.449 4.660 0.019 0.000 0.311 319 W C 2.370 178.747 176.519 -0.236 0.000 1.213 319 W CA 1.625 58.855 57.345 -0.192 0.000 1.274 319 W CB -0.407 28.920 29.460 -0.221 0.000 1.148 319 W HN 0.070 nan 8.180 nan 0.000 0.498 320 E N -0.439 119.407 120.200 -0.589 0.000 2.160 320 E HA -0.313 4.049 4.350 0.020 0.000 0.195 320 E C 1.997 178.252 176.600 -0.574 0.000 0.991 320 E CA 1.529 57.442 56.400 -0.812 0.000 0.810 320 E CB -0.232 29.220 29.700 -0.413 0.000 0.742 320 E HN 0.233 nan 8.360 nan 0.000 0.466 321 Q N 1.017 120.599 119.800 -0.363 0.000 2.187 321 Q HA -0.121 4.231 4.340 0.020 0.000 0.199 321 Q C 1.460 177.285 176.000 -0.291 0.000 0.957 321 Q CA 1.354 56.998 55.803 -0.265 0.000 0.857 321 Q CB 0.161 28.804 28.738 -0.158 0.000 0.929 321 Q HN 0.284 nan 8.270 nan 0.000 0.453 322 E N -0.048 119.957 120.200 -0.325 0.000 2.106 322 E HA -0.143 4.218 4.350 0.020 0.000 0.192 322 E C 1.994 178.340 176.600 -0.424 0.000 0.984 322 E CA 0.934 57.161 56.400 -0.288 0.000 0.806 322 E CB -0.185 29.396 29.700 -0.197 0.000 0.750 322 E HN 0.365 nan 8.360 nan 0.000 0.458 323 L N 1.053 121.878 121.223 -0.663 0.000 2.056 323 L HA -0.157 4.195 4.340 0.020 0.000 0.207 323 L C 2.292 178.811 176.870 -0.586 0.000 1.078 323 L CA 1.329 55.722 54.840 -0.744 0.000 0.749 323 L CB -0.257 41.172 42.059 -1.051 0.000 0.901 323 L HN 0.097 nan 8.230 nan 0.000 0.433 324 T N -0.379 113.890 114.554 -0.475 0.000 2.788 324 T HA -0.180 4.182 4.350 0.020 0.000 0.268 324 T C 1.359 175.915 174.700 -0.239 0.000 1.044 324 T CA 1.563 63.468 62.100 -0.326 0.000 1.139 324 T CB -0.300 68.413 68.868 -0.258 0.000 0.867 324 T HN 0.415 nan 8.240 nan 0.000 0.454 325 D N 0.800 121.067 120.400 -0.221 0.000 2.117 325 D HA 0.010 4.662 4.640 0.020 0.000 0.198 325 D C 2.068 178.304 176.300 -0.106 0.000 0.982 325 D CA 0.950 54.873 54.000 -0.129 0.000 0.828 325 D CB -0.288 40.454 40.800 -0.097 0.000 0.967 325 D HN 0.375 nan 8.370 nan 0.000 0.464 326 M N -0.043 119.408 119.600 -0.247 0.000 2.067 326 M HA -0.127 4.364 4.480 0.020 0.000 0.260 326 M C 2.338 178.601 176.300 -0.063 0.000 1.069 326 M CA 1.218 56.332 55.300 -0.310 0.000 1.117 326 M CB -0.127 32.041 32.600 -0.720 0.000 1.334 326 M HN -0.112 nan 8.290 nan 0.000 0.407 327 R N 0.419 120.804 120.500 -0.193 0.000 2.096 327 R HA -0.218 4.133 4.340 0.020 0.000 0.240 327 R C 2.046 178.351 176.300 0.008 0.000 1.139 327 R CA 1.988 58.041 56.100 -0.078 0.000 0.952 327 R CB -0.176 30.008 30.300 -0.195 0.000 0.854 327 R HN 0.488 nan 8.270 nan 0.000 0.436 328 Q N -0.479 119.307 119.800 -0.024 0.000 2.079 328 Q HA -0.154 4.198 4.340 0.020 0.000 0.200 328 Q C 2.252 178.282 176.000 0.049 0.000 0.974 328 Q CA 1.369 57.175 55.803 0.006 0.000 0.840 328 Q CB -0.131 28.596 28.738 -0.019 0.000 0.898 328 Q HN 0.309 nan 8.270 nan 0.000 0.430 329 R N 0.715 121.267 120.500 0.087 0.000 2.096 329 R HA -0.120 4.232 4.340 0.020 0.000 0.235 329 R C 2.067 178.437 176.300 0.117 0.000 1.127 329 R CA 1.033 57.204 56.100 0.117 0.000 0.968 329 R CB -0.112 30.307 30.300 0.198 0.000 0.861 329 R HN 0.259 nan 8.270 nan 0.000 0.440 330 I N 0.581 121.247 120.570 0.161 0.000 2.252 330 I HA -0.287 3.895 4.170 0.020 0.000 0.245 330 I C 2.349 178.515 176.117 0.081 0.000 1.102 330 I CA 1.357 62.733 61.300 0.127 0.000 1.385 330 I CB -0.277 37.827 38.000 0.173 0.000 1.064 330 I HN 0.284 nan 8.210 nan 0.000 0.414 331 Q N 0.335 120.182 119.800 0.077 0.000 2.124 331 Q HA -0.190 4.162 4.340 0.020 0.000 0.202 331 Q C 2.389 178.420 176.000 0.052 0.000 0.977 331 Q CA 1.317 57.157 55.803 0.061 0.000 0.850 331 Q CB -0.111 28.657 28.738 0.050 0.000 0.901 331 Q HN 0.459 nan 8.270 nan 0.000 0.429 332 R N -0.208 120.320 120.500 0.047 0.000 2.075 332 R HA -0.054 4.298 4.340 0.020 0.000 0.232 332 R C 2.225 178.550 176.300 0.041 0.000 1.126 332 R CA 1.113 57.236 56.100 0.038 0.000 0.963 332 R CB -0.108 30.211 30.300 0.032 0.000 0.858 332 R HN 0.279 nan 8.270 nan 0.000 0.435 333 M N 0.046 119.669 119.600 0.038 0.000 2.213 333 M HA -0.136 4.355 4.480 0.020 0.000 0.263 333 M C 2.125 178.465 176.300 0.067 0.000 1.062 333 M CA 1.397 56.715 55.300 0.029 0.000 1.105 333 M CB -0.796 31.798 32.600 -0.011 0.000 1.385 333 M HN 0.105 nan 8.290 nan 0.000 0.417 334 R N 0.051 120.594 120.500 0.072 0.000 2.096 334 R HA -0.217 4.135 4.340 0.020 0.000 0.235 334 R C 2.253 178.622 176.300 0.114 0.000 1.127 334 R CA 1.716 57.883 56.100 0.112 0.000 0.968 334 R CB -0.025 30.327 30.300 0.087 0.000 0.861 334 R HN 0.286 nan 8.270 nan 0.000 0.440 335 Q N 0.225 120.068 119.800 0.071 0.000 2.096 335 Q HA -0.098 4.254 4.340 0.020 0.000 0.197 335 Q C 1.837 177.862 176.000 0.041 0.000 0.964 335 Q CA 1.109 56.938 55.803 0.043 0.000 0.838 335 Q CB -0.234 28.523 28.738 0.031 0.000 0.906 335 Q HN 0.313 nan 8.270 nan 0.000 0.444 336 L N 0.011 121.269 121.223 0.058 0.000 2.131 336 L HA -0.028 4.324 4.340 0.020 0.000 0.210 336 L C 1.926 178.851 176.870 0.093 0.000 1.092 336 L CA 1.622 56.494 54.840 0.054 0.000 0.759 336 L CB -0.758 41.330 42.059 0.047 0.000 0.903 336 L HN 0.445 nan 8.230 nan 0.000 0.435 337 F N -1.283 118.624 119.950 -0.071 0.000 2.060 337 F HA -0.227 4.312 4.527 0.021 0.000 0.295 337 F C 2.186 177.903 175.800 -0.139 0.000 1.120 337 F CA 1.741 59.675 58.000 -0.110 0.000 1.205 337 F CB -0.084 38.847 39.000 -0.116 0.000 0.986 337 F HN -0.102 nan 8.300 nan 0.000 0.470 338 V N 1.359 121.130 119.914 -0.239 0.000 2.231 338 V HA -0.399 3.733 4.120 0.020 0.000 0.248 338 V C 2.089 178.054 176.094 -0.216 0.000 1.054 338 V CA 2.289 64.393 62.300 -0.327 0.000 1.015 338 V CB -0.989 30.740 31.823 -0.158 0.000 0.638 338 V HN 0.409 nan 8.190 nan 0.000 0.444 339 N N 0.266 118.901 118.700 -0.107 0.000 2.061 339 N HA -0.174 4.578 4.740 0.020 0.000 0.193 339 N C 1.895 177.356 175.510 -0.082 0.000 1.030 339 N CA 2.218 55.226 53.050 -0.070 0.000 0.856 339 N CB -0.866 37.602 38.487 -0.033 0.000 1.023 339 N HN 0.517 nan 8.380 nan 0.000 0.424 340 T N 2.062 116.568 114.554 -0.081 0.000 2.803 340 T HA -0.040 4.322 4.350 0.020 0.000 0.269 340 T C 2.140 176.766 174.700 -0.123 0.000 1.052 340 T CA 0.642 62.700 62.100 -0.071 0.000 1.136 340 T CB -0.192 68.662 68.868 -0.022 0.000 0.864 340 T HN 0.163 nan 8.240 nan 0.000 0.467 341 L N 0.518 121.598 121.223 -0.237 0.000 2.027 341 L HA -0.134 4.218 4.340 0.020 0.000 0.206 341 L C 2.942 179.730 176.870 -0.136 0.000 1.074 341 L CA 1.389 56.062 54.840 -0.279 0.000 0.745 341 L CB -0.581 41.137 42.059 -0.568 0.000 0.898 341 L HN 0.316 nan 8.230 nan 0.000 0.433 342 Q N -0.132 119.609 119.800 -0.099 0.000 2.002 342 Q HA -0.296 4.056 4.340 0.020 0.000 0.204 342 Q C 2.106 178.084 176.000 -0.036 0.000 0.988 342 Q CA 1.868 57.648 55.803 -0.039 0.000 0.843 342 Q CB -0.300 28.420 28.738 -0.029 0.000 0.908 342 Q HN 0.448 nan 8.270 nan 0.000 0.420 343 E N 0.887 121.062 120.200 -0.043 0.000 2.219 343 E HA -0.238 4.124 4.350 0.020 0.000 0.198 343 E C 1.372 177.953 176.600 -0.030 0.000 0.998 343 E CA 1.025 57.406 56.400 -0.031 0.000 0.818 343 E CB 0.141 29.823 29.700 -0.031 0.000 0.741 343 E HN -0.052 nan 8.360 nan 0.000 0.477 344 K N -0.704 119.670 120.400 -0.044 0.000 2.387 344 K HA 0.115 4.447 4.320 0.020 0.000 0.198 344 K C 0.083 176.664 176.600 -0.032 0.000 1.022 344 K CA 0.697 56.960 56.287 -0.041 0.000 1.128 344 K CB 0.561 33.026 32.500 -0.058 0.000 0.853 344 K HN 0.211 nan 8.250 nan 0.000 0.523 345 G N 0.086 108.872 108.800 -0.022 0.000 2.255 345 G HA2 -0.193 3.779 3.960 0.020 0.000 0.239 345 G HA3 -0.193 3.779 3.960 0.020 0.000 0.239 345 G C 0.008 174.910 174.900 0.003 0.000 1.083 345 G CA -0.080 45.016 45.100 -0.007 0.000 0.826 345 G HN 0.496 nan 8.290 nan 0.000 0.493 346 A N -0.440 122.384 122.820 0.007 0.000 2.462 346 A HA 0.584 4.916 4.320 0.020 0.000 0.243 346 A C 1.249 178.884 177.584 0.085 0.000 1.076 346 A CA 0.878 52.950 52.037 0.057 0.000 0.773 346 A CB 0.220 19.273 19.000 0.088 0.000 1.010 346 A HN 0.649 nan 8.150 nan 0.000 0.493 347 N N 0.046 118.814 118.700 0.114 0.000 2.054 347 N HA -0.106 4.646 4.740 0.020 0.000 0.193 347 N C 1.183 176.722 175.510 0.049 0.000 1.066 347 N CA 0.921 54.015 53.050 0.073 0.000 0.853 347 N CB -0.059 38.472 38.487 0.074 0.000 1.048 347 N HN 0.696 nan 8.380 nan 0.000 0.431 348 R N 1.525 122.036 120.500 0.017 0.000 2.574 348 R HA 0.085 4.436 4.340 0.020 0.000 0.266 348 R C -0.930 175.289 176.300 -0.136 0.000 1.157 348 R CA -0.183 55.855 56.100 -0.104 0.000 1.187 348 R CB 0.220 30.385 30.300 -0.225 0.000 1.179 348 R HN 0.206 nan 8.270 nan 0.000 0.600 349 D N 0.896 121.198 120.400 -0.164 0.000 2.249 349 D HA 0.082 4.734 4.640 0.020 0.000 0.246 349 D C -0.527 175.630 176.300 -0.239 0.000 1.114 349 D CA -0.155 53.790 54.000 -0.091 0.000 0.854 349 D CB 0.474 41.270 40.800 -0.008 0.000 1.132 349 D HN 0.465 nan 8.370 nan 0.000 0.461 350 F N 1.707 121.550 119.950 -0.179 0.000 2.647 350 F HA 0.028 4.567 4.527 0.020 0.000 0.300 350 F C 2.409 177.847 175.800 -0.603 0.000 1.106 350 F CA -0.395 57.284 58.000 -0.535 0.000 1.313 350 F CB 0.319 38.979 39.000 -0.566 0.000 1.007 350 F HN 0.365 nan 8.300 nan 0.000 0.536 351 S N 0.347 115.965 115.700 -0.138 0.000 2.419 351 S HA -0.292 4.190 4.470 0.020 0.000 0.235 351 S C 1.993 176.561 174.600 -0.054 0.000 1.019 351 S CA 1.350 59.509 58.200 -0.068 0.000 0.982 351 S CB -1.275 61.937 63.200 0.020 0.000 0.789 351 S HN 0.531 nan 8.310 nan 0.000 0.490 352 F N 1.321 121.288 119.950 0.027 0.000 2.333 352 F HA 0.217 4.756 4.527 0.020 0.000 0.300 352 F C 1.760 177.613 175.800 0.088 0.000 1.083 352 F CA 0.028 58.057 58.000 0.048 0.000 1.395 352 F CB -0.813 38.183 39.000 -0.008 0.000 1.056 352 F HN 0.150 nan 8.300 nan 0.000 0.529 353 I N 0.780 121.076 120.570 -0.456 0.000 2.567 353 I HA -0.243 3.939 4.170 0.020 0.000 0.257 353 I C 2.048 178.188 176.117 0.039 0.000 1.184 353 I CA 0.599 61.806 61.300 -0.154 0.000 1.451 353 I CB -0.342 37.520 38.000 -0.229 0.000 1.089 353 I HN 0.201 nan 8.210 nan 0.000 0.441 354 I N 0.298 120.883 120.570 0.025 0.000 2.546 354 I HA -0.167 4.015 4.170 0.020 0.000 0.255 354 I C 2.243 178.420 176.117 0.099 0.000 1.163 354 I CA 1.111 62.448 61.300 0.061 0.000 1.457 354 I CB -1.068 36.957 38.000 0.042 0.000 1.092 354 I HN 0.195 nan 8.210 nan 0.000 0.434 355 K N 1.122 121.604 120.400 0.137 0.000 2.217 355 K HA -0.019 4.313 4.320 0.020 0.000 0.202 355 K C 0.762 177.465 176.600 0.171 0.000 1.051 355 K CA 0.397 56.778 56.287 0.156 0.000 0.952 355 K CB -0.160 32.456 32.500 0.193 0.000 0.736 355 K HN 0.517 nan 8.250 nan 0.000 0.453 356 Q N 1.857 121.775 119.800 0.197 0.000 2.314 356 Q HA 0.071 4.423 4.340 0.020 0.000 0.258 356 Q C -0.389 175.702 176.000 0.152 0.000 0.954 356 Q CA -0.295 55.628 55.803 0.200 0.000 0.890 356 Q CB 0.632 29.516 28.738 0.243 0.000 1.210 356 Q HN 0.210 nan 8.270 nan 0.000 0.410 357 N N 0.275 119.062 118.700 0.145 0.000 2.319 357 N HA 0.800 5.552 4.740 0.020 0.000 0.305 357 N C -0.180 175.377 175.510 0.078 0.000 1.103 357 N CA -0.100 53.021 53.050 0.118 0.000 0.815 357 N CB 2.072 40.639 38.487 0.132 0.000 1.288 357 N HN 0.724 nan 8.380 nan 0.000 0.493 358 G N -0.235 108.592 108.800 0.044 0.000 2.352 358 G HA2 -0.153 3.819 3.960 0.020 0.000 0.324 358 G HA3 -0.153 3.819 3.960 0.020 0.000 0.324 358 G C 0.042 174.819 174.900 -0.204 0.000 1.249 358 G CA -0.227 44.810 45.100 -0.105 0.000 1.053 358 G HN 0.554 nan 8.290 nan 0.000 0.492 359 M N -0.335 118.929 119.600 -0.560 0.000 2.388 359 M HA 0.311 4.802 4.480 0.020 0.000 0.265 359 M C 0.355 176.326 176.300 -0.547 0.000 1.088 359 M CA 1.030 55.962 55.300 -0.613 0.000 1.134 359 M CB 0.050 32.074 32.600 -0.960 0.000 1.384 359 M HN 0.258 nan 8.290 nan 0.000 0.447 360 F N 0.124 120.005 119.950 -0.114 0.000 2.440 360 F HA 0.481 5.020 4.527 0.020 0.000 0.328 360 F C 0.583 176.410 175.800 0.046 0.000 1.070 360 F CA -1.543 56.439 58.000 -0.029 0.000 1.011 360 F CB 1.087 40.064 39.000 -0.038 0.000 1.226 360 F HN -0.141 nan 8.300 nan 0.000 0.491 361 S N 0.696 116.601 115.700 0.342 0.000 2.575 361 S HA 0.545 5.027 4.470 0.020 0.000 0.278 361 S C -1.406 173.450 174.600 0.427 0.000 1.139 361 S CA -0.661 57.736 58.200 0.328 0.000 0.954 361 S CB 1.054 64.413 63.200 0.266 0.000 1.054 361 S HN 0.380 nan 8.310 nan 0.000 0.483 362 F N 4.308 124.390 119.950 0.221 0.000 2.462 362 F HA 0.340 4.879 4.527 0.020 0.000 0.354 362 F C 1.839 177.842 175.800 0.338 0.000 1.192 362 F CA -1.070 57.034 58.000 0.174 0.000 1.173 362 F CB 0.416 39.403 39.000 -0.023 0.000 1.402 362 F HN 0.901 nan 8.300 nan 0.000 0.595 363 S N 2.684 118.553 115.700 0.283 0.000 2.383 363 S HA -0.021 4.461 4.470 0.020 0.000 0.229 363 S C 1.906 176.702 174.600 0.327 0.000 1.030 363 S CA 1.117 59.532 58.200 0.358 0.000 1.002 363 S CB -0.664 62.698 63.200 0.269 0.000 0.829 363 S HN 1.331 nan 8.310 nan 0.000 0.467 364 G N 0.025 108.831 108.800 0.011 0.000 2.176 364 G HA2 -0.172 3.800 3.960 0.020 0.000 0.232 364 G HA3 -0.172 3.800 3.960 0.020 0.000 0.232 364 G C -0.138 174.773 174.900 0.020 0.000 0.986 364 G CA 0.043 45.148 45.100 0.009 0.000 0.643 364 G HN 0.498 nan 8.290 nan 0.000 0.522 365 L N 2.192 123.443 121.223 0.046 0.000 2.467 365 L HA 0.519 4.871 4.340 0.020 0.000 0.270 365 L C 1.706 178.574 176.870 -0.004 0.000 1.205 365 L CA 0.893 55.765 54.840 0.053 0.000 0.828 365 L CB 0.486 42.589 42.059 0.072 0.000 1.101 365 L HN 0.490 nan 8.230 nan 0.000 0.479 366 T N -1.347 113.215 114.554 0.013 0.000 2.824 366 T HA 0.219 4.581 4.350 0.020 0.000 0.277 366 T C 1.064 175.766 174.700 0.003 0.000 0.975 366 T CA -0.493 61.609 62.100 0.002 0.000 0.966 366 T CB 0.616 69.492 68.868 0.013 0.000 1.054 366 T HN 0.612 nan 8.240 nan 0.000 0.533 367 K N 0.027 120.428 120.400 0.003 0.000 2.147 367 K HA -0.150 4.182 4.320 0.020 0.000 0.205 367 K C 1.877 178.480 176.600 0.005 0.000 1.049 367 K CA 1.530 57.819 56.287 0.004 0.000 0.936 367 K CB -0.125 32.378 32.500 0.006 0.000 0.722 367 K HN 0.648 nan 8.250 nan 0.000 0.446 368 E N 0.622 120.827 120.200 0.009 0.000 2.072 368 E HA -0.135 4.227 4.350 0.020 0.000 0.190 368 E C 2.023 178.634 176.600 0.018 0.000 0.982 368 E CA 1.200 57.606 56.400 0.010 0.000 0.803 368 E CB 0.014 29.721 29.700 0.013 0.000 0.755 368 E HN 0.367 nan 8.360 nan 0.000 0.453 369 Q N 0.026 119.843 119.800 0.027 0.000 2.084 369 Q HA -0.106 4.246 4.340 0.020 0.000 0.202 369 Q C 2.230 178.253 176.000 0.038 0.000 0.978 369 Q CA 1.406 57.235 55.803 0.043 0.000 0.844 369 Q CB -0.096 28.672 28.738 0.050 0.000 0.898 369 Q HN 0.158 nan 8.270 nan 0.000 0.426 370 V N 1.354 121.281 119.914 0.021 0.000 2.358 370 V HA -0.223 3.909 4.120 0.020 0.000 0.246 370 V C 2.146 178.229 176.094 -0.020 0.000 1.047 370 V CA 1.169 63.472 62.300 0.006 0.000 1.035 370 V CB -0.500 31.325 31.823 0.003 0.000 0.658 370 V HN 0.421 nan 8.190 nan 0.000 0.452 371 L N 0.486 121.699 121.223 -0.018 0.000 2.083 371 L HA -0.151 4.201 4.340 0.020 0.000 0.209 371 L C 2.515 179.360 176.870 -0.042 0.000 1.083 371 L CA 2.068 56.885 54.840 -0.038 0.000 0.752 371 L CB -0.965 41.081 42.059 -0.022 0.000 0.899 371 L HN 0.325 nan 8.230 nan 0.000 0.433 372 R N -0.666 119.832 120.500 -0.003 0.000 2.115 372 R HA -0.095 4.256 4.340 0.020 0.000 0.226 372 R C 2.421 178.759 176.300 0.064 0.000 1.100 372 R CA 0.708 56.817 56.100 0.015 0.000 0.980 372 R CB -0.031 30.302 30.300 0.055 0.000 0.875 372 R HN 0.367 nan 8.270 nan 0.000 0.445 373 L N 0.887 122.167 121.223 0.094 0.000 2.012 373 L HA -0.216 4.136 4.340 0.020 0.000 0.210 373 L C 2.723 179.625 176.870 0.054 0.000 1.073 373 L CA 1.952 56.896 54.840 0.174 0.000 0.748 373 L CB -0.371 41.730 42.059 0.070 0.000 0.891 373 L HN 0.313 nan 8.230 nan 0.000 0.431 374 R N -0.547 119.856 120.500 -0.162 0.000 2.119 374 R HA -0.133 4.219 4.340 0.020 0.000 0.222 374 R C 1.965 178.106 176.300 -0.265 0.000 1.088 374 R CA 1.063 56.900 56.100 -0.437 0.000 0.984 374 R CB -0.313 29.468 30.300 -0.866 0.000 0.884 374 R HN 0.122 nan 8.270 nan 0.000 0.447 375 E N 1.090 121.190 120.200 -0.166 0.000 2.072 375 E HA -0.160 4.202 4.350 0.020 0.000 0.190 375 E C 1.701 178.207 176.600 -0.155 0.000 0.982 375 E CA 1.528 57.852 56.400 -0.126 0.000 0.803 375 E CB 0.149 29.790 29.700 -0.097 0.000 0.755 375 E HN 0.551 nan 8.360 nan 0.000 0.453 376 E N -2.031 118.026 120.200 -0.238 0.000 2.307 376 E HA 0.006 4.368 4.350 0.020 0.000 0.195 376 E C 0.572 176.767 176.600 -0.675 0.000 0.975 376 E CA 0.214 56.313 56.400 -0.502 0.000 0.878 376 E CB 0.228 29.484 29.700 -0.741 0.000 0.845 376 E HN 0.265 nan 8.360 nan 0.000 0.488 377 F N -0.859 119.075 119.950 -0.028 0.000 2.728 377 F HA 0.367 4.905 4.527 0.019 0.000 0.314 377 F C 1.206 177.013 175.800 0.013 0.000 1.094 377 F CA 0.345 58.341 58.000 -0.007 0.000 1.217 377 F CB 1.407 40.402 39.000 -0.008 0.000 1.056 377 F HN 0.072 nan 8.300 nan 0.000 0.577 378 G N 1.563 110.437 108.800 0.123 0.000 2.221 378 G HA2 -0.238 3.734 3.960 0.020 0.000 0.265 378 G HA3 -0.238 3.734 3.960 0.020 0.000 0.265 378 G C -0.255 174.800 174.900 0.260 0.000 1.041 378 G CA 0.176 45.392 45.100 0.194 0.000 0.807 378 G HN 0.171 nan 8.290 nan 0.000 0.502 379 V N 0.683 120.659 119.914 0.103 0.000 2.370 379 V HA 0.554 4.686 4.120 0.020 0.000 0.279 379 V C -0.205 175.883 176.094 -0.011 0.000 1.029 379 V CA -0.835 61.540 62.300 0.125 0.000 0.870 379 V CB 0.971 32.839 31.823 0.075 0.000 0.984 379 V HN 0.245 nan 8.190 nan 0.000 0.451 380 Y N 3.431 123.748 120.300 0.029 0.000 2.331 380 Y HA 0.765 5.327 4.550 0.021 0.000 0.338 380 Y C 0.411 176.325 175.900 0.023 0.000 0.976 380 Y CA -0.420 57.696 58.100 0.026 0.000 1.137 380 Y CB 1.759 40.230 38.460 0.019 0.000 1.172 380 Y HN 0.744 nan 8.280 nan 0.000 0.478 381 A N 1.906 124.791 122.820 0.109 0.000 2.532 381 A HA 0.842 5.174 4.320 0.020 0.000 0.290 381 A C -1.372 176.256 177.584 0.074 0.000 1.143 381 A CA -0.850 51.240 52.037 0.088 0.000 0.728 381 A CB 0.859 19.894 19.000 0.057 0.000 1.317 381 A HN 0.397 nan 8.150 nan 0.000 0.414 382 V N 1.322 121.276 119.914 0.066 0.000 2.649 382 V HA 0.395 4.527 4.120 0.020 0.000 0.292 382 V C 1.797 177.916 176.094 0.042 0.000 1.055 382 V CA 0.437 62.767 62.300 0.050 0.000 1.023 382 V CB 0.815 32.659 31.823 0.035 0.000 0.992 382 V HN 1.367 nan 8.190 nan 0.000 0.480 383 A N 3.692 126.531 122.820 0.031 0.000 2.009 383 A HA -0.211 4.120 4.320 0.020 0.000 0.222 383 A C 2.280 179.880 177.584 0.027 0.000 1.175 383 A CA 2.442 54.492 52.037 0.022 0.000 0.651 383 A CB -0.765 18.245 19.000 0.016 0.000 0.815 383 A HN 1.188 nan 8.150 nan 0.000 0.459 384 S N -1.966 113.768 115.700 0.057 0.000 2.547 384 S HA 0.279 4.761 4.470 0.020 0.000 0.235 384 S C 1.557 176.147 174.600 -0.017 0.000 0.980 384 S CA 1.235 59.491 58.200 0.093 0.000 0.941 384 S CB -0.561 62.781 63.200 0.236 0.000 0.763 384 S HN 2.069 nan 8.310 nan 0.000 0.532 385 G N 1.063 109.857 108.800 -0.010 0.000 2.175 385 G HA2 -0.280 3.692 3.960 0.020 0.000 0.244 385 G HA3 -0.280 3.692 3.960 0.020 0.000 0.244 385 G C 0.087 175.004 174.900 0.028 0.000 0.982 385 G CA 0.006 45.068 45.100 -0.063 0.000 0.641 385 G HN 0.713 nan 8.290 nan 0.000 0.527 386 R N 0.548 121.139 120.500 0.152 0.000 2.442 386 R HA 0.490 4.842 4.340 0.020 0.000 0.291 386 R C 0.419 176.812 176.300 0.155 0.000 1.069 386 R CA 0.431 56.671 56.100 0.234 0.000 1.022 386 R CB 0.662 31.045 30.300 0.139 0.000 0.976 386 R HN 0.678 nan 8.270 nan 0.000 0.443 387 V N 1.715 121.746 119.914 0.195 0.000 2.680 387 V HA 0.382 4.514 4.120 0.020 0.000 0.309 387 V C -0.576 175.652 176.094 0.223 0.000 1.052 387 V CA -1.294 61.091 62.300 0.142 0.000 0.908 387 V CB 1.842 33.684 31.823 0.031 0.000 1.001 387 V HN 0.746 nan 8.190 nan 0.000 0.431 388 N N 3.138 121.950 118.700 0.187 0.000 2.482 388 N HA 0.246 4.998 4.740 0.020 0.000 0.242 388 N C 0.677 176.165 175.510 -0.037 0.000 1.100 388 N CA -0.045 53.095 53.050 0.151 0.000 0.946 388 N CB 1.148 39.728 38.487 0.154 0.000 1.227 388 N HN 0.575 nan 8.380 nan 0.000 0.508 389 V N 3.180 123.050 119.914 -0.073 0.000 2.469 389 V HA -0.227 3.905 4.120 0.020 0.000 0.251 389 V C 2.132 178.156 176.094 -0.117 0.000 1.064 389 V CA 2.137 64.358 62.300 -0.131 0.000 1.066 389 V CB -0.980 30.800 31.823 -0.072 0.000 0.667 389 V HN 0.783 nan 8.190 nan 0.000 0.461 390 A N 0.234 122.993 122.820 -0.102 0.000 2.216 390 A HA 0.058 4.390 4.320 0.020 0.000 0.214 390 A C 2.109 179.590 177.584 -0.172 0.000 1.160 390 A CA 1.319 53.301 52.037 -0.091 0.000 0.725 390 A CB -0.600 18.397 19.000 -0.004 0.000 0.784 390 A HN 0.561 nan 8.150 nan 0.000 0.472 391 G N -1.268 107.450 108.800 -0.137 0.000 3.088 391 G HA2 0.363 4.335 3.960 0.020 0.000 0.217 391 G HA3 0.363 4.335 3.960 0.020 0.000 0.217 391 G C 0.451 175.269 174.900 -0.136 0.000 1.159 391 G CA -0.353 44.668 45.100 -0.132 0.000 0.760 391 G HN 0.447 nan 8.290 nan 0.000 0.550 392 M N 2.120 121.629 119.600 -0.152 0.000 2.188 392 M HA 0.390 4.882 4.480 0.020 0.000 0.357 392 M C 0.166 176.400 176.300 -0.110 0.000 1.204 392 M CA -0.260 54.954 55.300 -0.144 0.000 1.095 392 M CB 1.738 34.219 32.600 -0.197 0.000 1.604 392 M HN 0.085 nan 8.290 nan 0.000 0.464 393 T N -0.742 113.761 114.554 -0.085 0.000 2.930 393 T HA 0.526 4.888 4.350 0.020 0.000 0.290 393 T C -2.460 172.216 174.700 -0.039 0.000 1.052 393 T CA -1.948 60.114 62.100 -0.063 0.000 1.017 393 T CB 1.682 70.513 68.868 -0.061 0.000 1.137 393 T HN 0.282 nan 8.240 nan 0.000 0.511 394 P HA 0.008 nan 4.420 nan 0.000 0.222 394 P C 0.821 178.114 177.300 -0.012 0.000 1.147 394 P CA 0.767 63.860 63.100 -0.012 0.000 0.790 394 P CB 0.088 31.784 31.700 -0.007 0.000 0.780 395 D N -0.737 119.652 120.400 -0.017 0.000 2.162 395 D HA -0.079 4.573 4.640 0.020 0.000 0.203 395 D C 1.298 177.590 176.300 -0.013 0.000 0.967 395 D CA 1.111 55.103 54.000 -0.013 0.000 0.840 395 D CB -0.396 40.395 40.800 -0.014 0.000 0.972 395 D HN 0.348 nan 8.370 nan 0.000 0.482 396 N N 0.088 118.775 118.700 -0.022 0.000 2.299 396 N HA -0.033 4.719 4.740 0.020 0.000 0.187 396 N C 1.524 177.021 175.510 -0.022 0.000 1.099 396 N CA 0.074 53.112 53.050 -0.021 0.000 0.867 396 N CB -0.233 38.238 38.487 -0.028 0.000 0.974 396 N HN -0.075 nan 8.380 nan 0.000 0.477 397 M N 1.154 120.743 119.600 -0.018 0.000 2.082 397 M HA 0.006 4.498 4.480 0.020 0.000 0.258 397 M C 1.886 178.192 176.300 0.009 0.000 1.069 397 M CA 1.565 56.865 55.300 0.000 0.000 1.102 397 M CB -0.728 31.882 32.600 0.015 0.000 1.336 397 M HN 0.309 nan 8.290 nan 0.000 0.404 398 A N 0.757 123.576 122.820 -0.002 0.000 1.835 398 A HA -0.082 4.250 4.320 0.020 0.000 0.215 398 A C -0.217 177.355 177.584 -0.021 0.000 1.199 398 A CA 1.824 53.856 52.037 -0.009 0.000 0.615 398 A CB -2.401 16.594 19.000 -0.007 0.000 0.838 398 A HN 0.503 nan 8.150 nan 0.000 0.444 399 P HA -0.163 nan 4.420 nan 0.000 0.218 399 P C 1.766 179.033 177.300 -0.054 0.000 1.148 399 P CA 1.005 64.092 63.100 -0.022 0.000 0.822 399 P CB -0.200 31.505 31.700 0.007 0.000 0.784 400 L N -0.093 121.107 121.223 -0.037 0.000 2.027 400 L HA -0.108 4.244 4.340 0.020 0.000 0.206 400 L C 2.105 178.948 176.870 -0.045 0.000 1.074 400 L CA 2.025 56.839 54.840 -0.045 0.000 0.745 400 L CB -1.216 40.819 42.059 -0.040 0.000 0.898 400 L HN 0.045 nan 8.230 nan 0.000 0.433 401 C N 0.273 119.566 119.300 -0.012 0.000 2.446 401 C HA -0.062 4.410 4.460 0.020 0.000 0.279 401 C C 2.499 177.422 174.990 -0.111 0.000 1.366 401 C CA 0.284 59.286 59.018 -0.028 0.000 1.763 401 C CB -0.623 27.103 27.740 -0.023 0.000 1.929 401 C HN 0.545 nan 8.230 nan 0.000 0.509 402 E N 1.203 121.327 120.200 -0.126 0.000 2.107 402 E HA -0.095 4.266 4.350 0.020 0.000 0.191 402 E C 2.343 178.756 176.600 -0.311 0.000 0.982 402 E CA 1.205 57.509 56.400 -0.160 0.000 0.809 402 E CB -0.175 29.459 29.700 -0.111 0.000 0.756 402 E HN 0.667 nan 8.360 nan 0.000 0.459 403 A N 1.109 123.644 122.820 -0.475 0.000 1.929 403 A HA -0.108 4.224 4.320 0.020 0.000 0.216 403 A C 2.132 179.376 177.584 -0.566 0.000 1.176 403 A CA 0.780 52.212 52.037 -1.009 0.000 0.628 403 A CB -0.407 17.973 19.000 -1.034 0.000 0.816 403 A HN 0.117 nan 8.150 nan 0.000 0.444 404 I N -0.424 119.978 120.570 -0.280 0.000 2.315 404 I HA -0.179 4.003 4.170 0.020 0.000 0.248 404 I C 2.148 178.202 176.117 -0.104 0.000 1.117 404 I CA 0.919 62.136 61.300 -0.137 0.000 1.404 404 I CB -0.096 37.856 38.000 -0.080 0.000 1.071 404 I HN 0.134 nan 8.210 nan 0.000 0.419 405 V N 1.052 120.890 119.914 -0.127 0.000 2.809 405 V HA -0.076 4.056 4.120 0.020 0.000 0.256 405 V C 1.433 177.499 176.094 -0.046 0.000 1.080 405 V CA 0.927 63.187 62.300 -0.067 0.000 1.102 405 V CB -0.948 30.832 31.823 -0.071 0.000 0.705 405 V HN 0.378 nan 8.190 nan 0.000 0.475 409 L N 0.000 121.259 121.223 0.060 0.000 2.949 409 L HA 0.000 4.352 4.340 0.020 0.000 0.249 409 L CA 0.000 54.885 54.840 0.075 0.000 0.813 409 L CB 0.000 42.118 42.059 0.098 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502