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 3e9m_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKIRYGIXST AQIVPRFVAG LRESAQAEVR GIASRRLENA QKXAKELAIP DATA SEQUENCE VAYGSYEELC KDETIDIIYI PTYNQGHYSA AKLALSQGKP VLLEKPFTLN DATA SEQUENCE AAEAEELFAI AQEQGVFLXE AQKSVFLPIT QKVKATIQEG GLGEILWVQS DATA SEQUENCE VTAYPNVDHI PWFYSREAGG GALHGSGSYP LQYLQYVLGK EIQEVTGTAT DATA SEQUENCE YQQGATDSQC NLALKFAEGT LGNIFINVGL KIPSEXTICG TKGQIVIPNF DATA SEQUENCE WKTDCAYYTD AQGNTVKWSE QFTSEFTYEI NHVNQCLQDK KLTSPVXTKE DATA SEQUENCE LTIATVKIVE SFYQEWFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.287 176.300 -0.021 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 3 K N 0.086 120.477 120.400 -0.014 0.000 2.561 3 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 3 K C 0.309 176.903 176.600 -0.010 0.000 0.975 3 K CA 0.171 56.454 56.287 -0.007 0.000 1.024 3 K CB 1.316 33.816 32.500 0.001 0.000 0.883 3 K HN 0.658 nan 8.250 nan 0.000 0.496 4 I N 1.691 122.260 120.570 -0.000 0.000 2.389 4 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 4 I C -0.793 175.331 176.117 0.011 0.000 0.999 4 I CA -0.909 60.373 61.300 -0.029 0.000 1.129 4 I CB 0.909 38.870 38.000 -0.065 0.000 1.288 4 I HN 0.490 nan 8.210 nan 0.000 0.444 5 R N 6.358 126.844 120.500 -0.022 0.000 2.254 5 R HA 0.394 4.734 4.340 -0.000 0.000 0.318 5 R C -1.516 174.784 176.300 -0.001 0.000 1.031 5 R CA -0.300 55.820 56.100 0.034 0.000 0.905 5 R CB 0.965 31.281 30.300 0.026 0.000 1.050 5 R HN 0.515 nan 8.270 nan 0.000 0.456 6 Y N 0.196 120.522 120.300 0.043 0.000 2.387 6 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 6 Y C 1.043 176.993 175.900 0.084 0.000 1.133 6 Y CA -0.261 57.889 58.100 0.083 0.000 1.152 6 Y CB 2.150 40.692 38.460 0.138 0.000 1.215 6 Y HN 0.667 nan 8.280 nan 0.000 0.466 7 G N 2.817 111.761 108.800 0.240 0.000 2.453 7 G HA2 0.737 4.696 3.960 -0.000 0.000 0.323 7 G HA3 0.737 4.696 3.960 -0.000 0.000 0.323 7 G C -1.149 173.839 174.900 0.147 0.000 1.198 7 G CA -0.600 44.591 45.100 0.152 0.000 0.959 7 G HN 0.572 nan 8.290 nan 0.000 0.482 11 T N 2.316 116.874 114.554 0.006 0.000 3.221 11 T HA 0.523 4.873 4.350 -0.000 0.000 0.246 11 T C 0.306 175.017 174.700 0.019 0.000 0.952 11 T CA 0.362 62.472 62.100 0.016 0.000 0.994 11 T CB -0.374 68.510 68.868 0.026 0.000 1.127 11 T HN 0.821 nan 8.240 nan 0.000 0.549 12 A N 0.850 123.675 122.820 0.008 0.000 2.445 12 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 12 A C 1.462 179.083 177.584 0.062 0.000 1.075 12 A CA -0.331 51.725 52.037 0.032 0.000 0.777 12 A CB 0.411 19.421 19.000 0.016 0.000 1.013 12 A HN 0.486 nan 8.150 nan 0.000 0.493 13 Q N 1.329 121.180 119.800 0.085 0.000 2.173 13 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 13 Q C 1.642 177.713 176.000 0.119 0.000 0.989 13 Q CA 2.449 58.312 55.803 0.101 0.000 0.872 13 Q CB -0.911 27.899 28.738 0.120 0.000 0.909 13 Q HN 0.901 nan 8.270 nan 0.000 0.420 14 I N -3.484 117.171 120.570 0.141 0.000 2.928 14 I HA -0.065 4.104 4.170 -0.000 0.000 0.266 14 I C 1.575 177.771 176.117 0.132 0.000 1.234 14 I CA 0.309 61.715 61.300 0.176 0.000 1.483 14 I CB -0.254 37.895 38.000 0.247 0.000 1.097 14 I HN -0.065 nan 8.210 nan 0.000 0.455 15 V N 3.077 123.060 119.914 0.116 0.000 2.250 15 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 15 V C 0.294 176.449 176.094 0.101 0.000 1.060 15 V CA 2.859 65.235 62.300 0.127 0.000 1.030 15 V CB -2.298 29.576 31.823 0.085 0.000 0.643 15 V HN 0.437 nan 8.190 nan 0.000 0.445 16 P HA -0.205 nan 4.420 nan 0.000 0.216 16 P C 1.550 178.860 177.300 0.016 0.000 1.153 16 P CA 1.663 64.791 63.100 0.047 0.000 0.858 16 P CB -0.211 31.523 31.700 0.055 0.000 0.789 17 R N -1.589 118.930 120.500 0.032 0.000 2.115 17 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 17 R C 2.433 178.550 176.300 -0.305 0.000 1.100 17 R CA 0.930 57.055 56.100 0.041 0.000 0.980 17 R CB -0.925 29.554 30.300 0.299 0.000 0.875 17 R HN 0.212 nan 8.270 nan 0.000 0.445 18 F N 1.182 120.703 119.950 -0.715 0.000 2.186 18 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 18 F C 1.963 177.435 175.800 -0.547 0.000 1.090 18 F CA 1.101 58.468 58.000 -1.056 0.000 1.307 18 F CB -0.010 38.502 39.000 -0.812 0.000 1.019 18 F HN -0.299 nan 8.300 nan 0.000 0.489 19 V N 0.385 120.162 119.914 -0.227 0.000 2.548 19 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 19 V C 2.684 178.639 176.094 -0.231 0.000 1.055 19 V CA 1.320 63.499 62.300 -0.201 0.000 1.065 19 V CB -1.330 30.478 31.823 -0.026 0.000 0.681 19 V HN 0.475 nan 8.190 nan 0.000 0.462 20 A N 0.969 123.689 122.820 -0.167 0.000 1.851 20 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 20 A C 2.434 179.938 177.584 -0.134 0.000 1.195 20 A CA 2.162 54.143 52.037 -0.094 0.000 0.622 20 A CB -1.372 17.626 19.000 -0.004 0.000 0.831 20 A HN 0.514 nan 8.150 nan 0.000 0.444 21 G N -0.768 107.929 108.800 -0.171 0.000 2.448 21 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 21 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 21 G C 1.555 176.263 174.900 -0.320 0.000 1.127 21 G CA 0.932 45.927 45.100 -0.175 0.000 0.766 21 G HN 0.459 nan 8.290 nan 0.000 0.552 22 L N 0.115 121.045 121.223 -0.489 0.000 2.046 22 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 22 L C 2.977 179.679 176.870 -0.281 0.000 1.077 22 L CA 1.064 55.599 54.840 -0.509 0.000 0.747 22 L CB -0.063 41.622 42.059 -0.623 0.000 0.896 22 L HN 0.088 nan 8.230 nan 0.000 0.432 23 R N -0.324 120.052 120.500 -0.206 0.000 2.189 23 R HA -0.094 4.246 4.340 -0.000 0.000 0.218 23 R C 1.680 177.915 176.300 -0.108 0.000 1.074 23 R CA 0.866 56.891 56.100 -0.126 0.000 0.991 23 R CB -0.252 29.993 30.300 -0.091 0.000 0.883 23 R HN 0.557 nan 8.270 nan 0.000 0.457 24 E N 0.778 120.901 120.200 -0.127 0.000 2.481 24 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 24 E C 0.449 176.970 176.600 -0.131 0.000 1.047 24 E CA -0.094 56.241 56.400 -0.109 0.000 0.867 24 E CB 0.348 29.988 29.700 -0.101 0.000 0.858 24 E HN 0.022 nan 8.360 nan 0.000 0.513 25 S N -0.410 115.198 115.700 -0.154 0.000 2.603 25 S HA 0.308 4.777 4.470 -0.000 0.000 0.268 25 S C 1.033 175.574 174.600 -0.098 0.000 1.317 25 S CA 0.115 58.227 58.200 -0.146 0.000 1.012 25 S CB 1.594 64.692 63.200 -0.170 0.000 0.926 25 S HN 0.162 nan 8.310 nan 0.000 0.539 26 A N 2.630 125.402 122.820 -0.081 0.000 1.874 26 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 26 A C 2.045 179.604 177.584 -0.043 0.000 1.189 26 A CA 0.934 52.938 52.037 -0.055 0.000 0.615 26 A CB -0.552 18.419 19.000 -0.047 0.000 0.830 26 A HN 0.903 nan 8.150 nan 0.000 0.443 27 Q N -0.822 118.954 119.800 -0.039 0.000 2.352 27 Q HA 0.372 4.712 4.340 -0.000 0.000 0.212 27 Q C 0.661 176.666 176.000 0.008 0.000 0.888 27 Q CA 0.134 55.925 55.803 -0.021 0.000 0.934 27 Q CB 0.235 28.957 28.738 -0.026 0.000 1.093 27 Q HN 0.595 nan 8.270 nan 0.000 0.523 28 A N 2.004 124.825 122.820 0.003 0.000 2.366 28 A HA 0.322 4.641 4.320 -0.000 0.000 0.249 28 A C -0.159 177.438 177.584 0.023 0.000 1.084 28 A CA 0.070 52.135 52.037 0.047 0.000 0.794 28 A CB 0.522 19.467 19.000 -0.092 0.000 1.034 28 A HN 0.223 nan 8.150 nan 0.000 0.491 29 E N 0.831 121.084 120.200 0.089 0.000 2.481 29 E HA 0.374 4.724 4.350 -0.000 0.000 0.301 29 E C -2.093 174.577 176.600 0.116 0.000 0.948 29 E CA -0.575 55.859 56.400 0.057 0.000 0.804 29 E CB 1.387 31.115 29.700 0.048 0.000 1.265 29 E HN 0.454 nan 8.360 nan 0.000 0.406 30 V N 5.116 125.067 119.914 0.061 0.000 2.498 30 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 30 V C 0.965 177.105 176.094 0.078 0.000 1.048 30 V CA 0.214 62.573 62.300 0.098 0.000 0.967 30 V CB 1.363 33.220 31.823 0.056 0.000 0.988 30 V HN 0.756 nan 8.190 nan 0.000 0.473 31 R N 2.687 123.245 120.500 0.095 0.000 2.541 31 R HA 0.428 4.767 4.340 -0.000 0.000 0.332 31 R C 0.295 176.618 176.300 0.039 0.000 0.951 31 R CA 0.513 56.645 56.100 0.054 0.000 1.136 31 R CB 0.994 31.325 30.300 0.050 0.000 1.449 31 R HN 0.854 nan 8.270 nan 0.000 0.531 32 G N 0.534 109.371 108.800 0.063 0.000 2.579 32 G HA2 0.447 4.407 3.960 -0.000 0.000 0.292 32 G HA3 0.447 4.407 3.960 -0.000 0.000 0.292 32 G C -2.050 172.886 174.900 0.061 0.000 1.484 32 G CA -0.516 44.610 45.100 0.042 0.000 0.813 32 G HN 0.081 nan 8.290 nan 0.000 0.515 33 I N 0.194 120.789 120.570 0.041 0.000 2.710 33 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 33 I C -0.778 175.382 176.117 0.073 0.000 1.318 33 I CA -0.880 60.445 61.300 0.043 0.000 1.045 33 I CB 1.842 39.861 38.000 0.031 0.000 1.307 33 I HN 1.032 nan 8.210 nan 0.000 0.424 34 A N 3.897 126.772 122.820 0.092 0.000 2.384 34 A HA 0.755 5.075 4.320 -0.000 0.000 0.312 34 A C -0.052 177.654 177.584 0.202 0.000 1.113 34 A CA 0.004 52.154 52.037 0.188 0.000 0.779 34 A CB 1.900 21.050 19.000 0.250 0.000 1.307 34 A HN 0.760 nan 8.150 nan 0.000 0.436 35 S N -0.235 115.611 115.700 0.245 0.000 2.820 35 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 35 S C 0.783 175.457 174.600 0.123 0.000 1.043 35 S CA 0.763 59.098 58.200 0.225 0.000 1.245 35 S CB -0.390 62.873 63.200 0.104 0.000 1.187 35 S HN 0.892 nan 8.310 nan 0.000 0.673 36 R N -0.276 120.244 120.500 0.033 0.000 3.603 36 R HA -0.101 4.239 4.340 -0.000 0.000 0.479 36 R C 0.114 176.378 176.300 -0.059 0.000 0.745 36 R CA 1.454 57.477 56.100 -0.128 0.000 1.476 36 R CB -1.217 28.942 30.300 -0.236 0.000 2.147 36 R HN 0.445 nan 8.270 nan 0.000 0.447 37 R N 0.903 121.399 120.500 -0.008 0.000 2.531 37 R HA 0.131 4.471 4.340 -0.000 0.000 0.293 37 R C 0.601 176.914 176.300 0.021 0.000 1.124 37 R CA -0.466 55.631 56.100 -0.004 0.000 0.945 37 R CB 1.138 31.430 30.300 -0.015 0.000 1.195 37 R HN 0.007 nan 8.270 nan 0.000 0.433 38 L N 4.046 125.285 121.223 0.027 0.000 1.976 38 L HA -0.257 4.083 4.340 -0.000 0.000 0.223 38 L C 1.324 178.207 176.870 0.022 0.000 1.081 38 L CA 2.347 57.208 54.840 0.035 0.000 0.784 38 L CB -0.120 41.958 42.059 0.031 0.000 0.896 38 L HN 0.744 nan 8.230 nan 0.000 0.438 39 E N -0.461 119.747 120.200 0.013 0.000 2.077 39 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 39 E C 2.107 178.712 176.600 0.010 0.000 0.989 39 E CA 1.171 57.575 56.400 0.008 0.000 0.800 39 E CB -0.672 29.030 29.700 0.004 0.000 0.746 39 E HN 0.523 nan 8.360 nan 0.000 0.452 40 N N 0.660 119.367 118.700 0.011 0.000 2.094 40 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 40 N C 1.570 177.092 175.510 0.019 0.000 1.023 40 N CA 1.692 54.749 53.050 0.012 0.000 0.857 40 N CB -0.217 38.276 38.487 0.009 0.000 1.013 40 N HN 0.217 nan 8.380 nan 0.000 0.426 41 A N 1.072 123.909 122.820 0.027 0.000 1.825 41 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 41 A C 2.114 179.708 177.584 0.015 0.000 1.206 41 A CA 1.635 53.691 52.037 0.032 0.000 0.609 41 A CB -0.973 18.056 19.000 0.049 0.000 0.851 41 A HN 0.499 nan 8.150 nan 0.000 0.445 42 Q N 0.052 119.856 119.800 0.007 0.000 2.197 42 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 42 Q C 1.281 177.281 176.000 -0.000 0.000 0.993 42 Q CA 1.571 57.371 55.803 -0.004 0.000 0.883 42 Q CB -0.425 28.309 28.738 -0.007 0.000 0.916 42 Q HN 0.640 nan 8.270 nan 0.000 0.418 46 K N 0.734 121.133 120.400 -0.002 0.000 2.098 46 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 46 K C 1.610 178.211 176.600 0.002 0.000 1.051 46 K CA 1.300 57.585 56.287 -0.003 0.000 0.957 46 K CB -0.100 32.398 32.500 -0.004 0.000 0.738 46 K HN 0.541 nan 8.250 nan 0.000 0.447 47 E N 0.565 120.769 120.200 0.007 0.000 2.086 47 E HA -0.190 4.159 4.350 -0.000 0.000 0.200 47 E C 0.342 176.947 176.600 0.010 0.000 1.012 47 E CA 1.031 57.437 56.400 0.010 0.000 0.812 47 E CB -0.114 29.595 29.700 0.015 0.000 0.743 47 E HN 0.267 nan 8.360 nan 0.000 0.453 48 L N -0.422 120.807 121.223 0.011 0.000 2.416 48 L HA 0.309 4.648 4.340 -0.000 0.000 0.262 48 L C 0.681 177.553 176.870 0.003 0.000 1.093 48 L CA -0.598 54.247 54.840 0.009 0.000 0.801 48 L CB 0.840 42.908 42.059 0.015 0.000 1.191 48 L HN -0.020 nan 8.230 nan 0.000 0.459 49 A N 2.357 125.176 122.820 -0.001 0.000 2.426 49 A HA 0.297 4.616 4.320 -0.000 0.000 0.247 49 A C 0.414 177.996 177.584 -0.004 0.000 1.389 49 A CA -0.144 51.891 52.037 -0.004 0.000 1.129 49 A CB -1.299 17.697 19.000 -0.006 0.000 0.928 49 A HN 0.514 nan 8.150 nan 0.000 0.557 50 I N 1.704 122.273 120.570 -0.001 0.000 2.363 50 I HA 0.192 4.361 4.170 -0.000 0.000 0.292 50 I C -2.180 173.926 176.117 -0.018 0.000 1.075 50 I CA -1.770 59.530 61.300 -0.001 0.000 1.333 50 I CB 0.926 38.932 38.000 0.010 0.000 1.415 50 I HN 0.169 nan 8.210 nan 0.000 0.502 51 P HA 0.302 nan 4.420 nan 0.000 0.278 51 P C -0.530 176.720 177.300 -0.083 0.000 1.266 51 P CA -0.331 62.741 63.100 -0.046 0.000 0.807 51 P CB 0.737 32.415 31.700 -0.037 0.000 1.094 52 V N -2.692 117.140 119.914 -0.136 0.000 5.979 52 V HA -0.126 3.994 4.120 -0.000 0.000 0.296 52 V C 0.396 176.287 176.094 -0.339 0.000 0.582 52 V CA 0.522 62.658 62.300 -0.273 0.000 0.932 52 V CB -2.600 29.059 31.823 -0.274 0.000 1.005 52 V HN 0.930 nan 8.190 nan 0.000 0.511 53 A N 2.494 125.152 122.820 -0.270 0.000 2.287 53 A HA 0.840 5.159 4.320 -0.000 0.000 0.273 53 A C 0.048 177.478 177.584 -0.258 0.000 1.091 53 A CA 0.075 52.007 52.037 -0.174 0.000 0.817 53 A CB 0.644 19.603 19.000 -0.068 0.000 1.069 53 A HN 0.938 nan 8.150 nan 0.000 0.492 54 Y N -0.744 119.574 120.300 0.030 0.000 2.729 54 Y HA 0.283 4.832 4.550 -0.001 0.000 0.266 54 Y C 1.825 177.747 175.900 0.036 0.000 1.064 54 Y CA -0.090 58.030 58.100 0.033 0.000 1.251 54 Y CB -0.006 38.478 38.460 0.040 0.000 1.379 54 Y HN 1.096 nan 8.280 nan 0.000 0.569 55 G N 1.660 110.570 108.800 0.183 0.000 2.291 55 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.287 55 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.287 55 G C 0.194 175.141 174.900 0.078 0.000 0.998 55 G CA 1.238 46.403 45.100 0.108 0.000 0.728 55 G HN 0.782 nan 8.290 nan 0.000 0.519 56 S N -2.628 113.147 115.700 0.126 0.000 2.560 56 S HA 0.523 4.992 4.470 -0.000 0.000 0.283 56 S C 0.244 174.951 174.600 0.177 0.000 1.141 56 S CA -0.489 57.742 58.200 0.052 0.000 0.902 56 S CB 0.811 64.002 63.200 -0.014 0.000 1.104 56 S HN 0.175 nan 8.310 nan 0.000 0.454 57 Y N 1.435 121.710 120.300 -0.042 0.000 2.352 57 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 57 Y C 2.157 178.000 175.900 -0.095 0.000 1.136 57 Y CA 1.140 59.207 58.100 -0.054 0.000 1.227 57 Y CB -1.051 37.375 38.460 -0.057 0.000 0.991 57 Y HN 0.754 nan 8.280 nan 0.000 0.545 58 E N 0.133 120.360 120.200 0.045 0.000 2.204 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 58 E C 1.991 178.502 176.600 -0.148 0.000 0.990 58 E CA 1.150 57.522 56.400 -0.048 0.000 0.821 58 E CB -0.058 29.605 29.700 -0.061 0.000 0.750 58 E HN 0.359 nan 8.360 nan 0.000 0.477 59 E N 0.051 120.096 120.200 -0.258 0.000 2.076 59 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 59 E C 2.099 178.257 176.600 -0.737 0.000 0.979 59 E CA 0.372 56.412 56.400 -0.601 0.000 0.807 59 E CB -0.397 28.751 29.700 -0.920 0.000 0.761 59 E HN 0.202 nan 8.360 nan 0.000 0.454 60 L N 0.833 121.793 121.223 -0.437 0.000 2.127 60 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 60 L C 2.042 178.869 176.870 -0.071 0.000 1.089 60 L CA 1.493 56.286 54.840 -0.080 0.000 0.757 60 L CB -0.379 41.732 42.059 0.086 0.000 0.899 60 L HN 0.061 nan 8.230 nan 0.000 0.434 61 C N -0.709 118.533 119.300 -0.098 0.000 2.481 61 C HA 0.010 4.469 4.460 -0.000 0.000 0.275 61 C C 2.243 177.188 174.990 -0.074 0.000 1.419 61 C CA 0.203 59.180 59.018 -0.068 0.000 1.773 61 C CB -0.932 26.774 27.740 -0.056 0.000 1.862 61 C HN 0.435 nan 8.230 nan 0.000 0.530 62 K N 0.388 120.719 120.400 -0.115 0.000 2.358 62 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 62 K C -0.080 176.480 176.600 -0.067 0.000 1.025 62 K CA 0.078 56.310 56.287 -0.092 0.000 1.104 62 K CB 0.095 32.528 32.500 -0.111 0.000 0.855 62 K HN 0.326 nan 8.250 nan 0.000 0.531 63 D N 2.712 123.083 120.400 -0.049 0.000 2.380 63 D HA -0.042 4.598 4.640 -0.000 0.000 0.230 63 D C 1.026 177.346 176.300 0.033 0.000 1.154 63 D CA -0.002 54.018 54.000 0.033 0.000 0.859 63 D CB 0.992 41.887 40.800 0.159 0.000 1.045 63 D HN 0.141 nan 8.370 nan 0.000 0.495 64 E N 2.307 122.521 120.200 0.023 0.000 2.510 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 64 E C 0.749 177.360 176.600 0.018 0.000 1.072 64 E CA 0.507 56.915 56.400 0.013 0.000 0.883 64 E CB -0.143 29.561 29.700 0.008 0.000 0.818 64 E HN 0.297 nan 8.360 nan 0.000 0.548 65 T N 0.286 114.862 114.554 0.037 0.000 3.009 65 T HA 0.108 4.458 4.350 -0.000 0.000 0.258 65 T C 0.565 175.281 174.700 0.027 0.000 1.063 65 T CA -0.159 61.962 62.100 0.034 0.000 1.139 65 T CB -0.032 68.867 68.868 0.051 0.000 0.890 65 T HN 0.037 nan 8.240 nan 0.000 0.471 66 I N 2.534 123.126 120.570 0.035 0.000 2.452 66 I HA 0.133 4.302 4.170 -0.000 0.000 0.287 66 I C 0.952 177.056 176.117 -0.022 0.000 1.079 66 I CA 0.014 61.326 61.300 0.019 0.000 1.387 66 I CB 0.986 39.010 38.000 0.039 0.000 1.404 66 I HN 0.091 nan 8.210 nan 0.000 0.522 67 D N 6.118 126.479 120.400 -0.064 0.000 2.366 67 D HA 0.264 4.904 4.640 -0.000 0.000 0.205 67 D C 0.347 176.558 176.300 -0.149 0.000 1.022 67 D CA 0.805 54.742 54.000 -0.105 0.000 0.868 67 D CB 1.104 41.825 40.800 -0.131 0.000 0.953 67 D HN 0.374 nan 8.370 nan 0.000 0.514 68 I N 0.582 121.047 120.570 -0.176 0.000 2.739 68 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 68 I C -1.871 174.207 176.117 -0.065 0.000 1.582 68 I CA -0.503 60.698 61.300 -0.165 0.000 1.035 68 I CB 2.014 39.805 38.000 -0.349 0.000 1.432 68 I HN -0.326 nan 8.210 nan 0.000 0.444 69 I N 7.611 128.188 120.570 0.011 0.000 2.330 69 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 69 I C -1.008 175.163 176.117 0.090 0.000 1.001 69 I CA -0.743 60.583 61.300 0.044 0.000 1.193 69 I CB 1.284 39.261 38.000 -0.039 0.000 1.345 69 I HN 0.453 nan 8.210 nan 0.000 0.461 70 Y N 8.229 128.531 120.300 0.003 0.000 2.335 70 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 70 Y C -0.497 175.270 175.900 -0.223 0.000 1.094 70 Y CA -0.650 57.378 58.100 -0.119 0.000 1.253 70 Y CB 0.705 38.944 38.460 -0.370 0.000 1.203 70 Y HN 0.391 nan 8.280 nan 0.000 0.508 71 I N 9.898 130.055 120.570 -0.688 0.000 2.502 71 I HA 0.254 4.424 4.170 -0.000 0.000 0.276 71 I C -2.052 173.622 176.117 -0.739 0.000 1.057 71 I CA -1.674 59.235 61.300 -0.653 0.000 1.163 71 I CB 1.808 39.585 38.000 -0.372 0.000 1.288 71 I HN 0.555 nan 8.210 nan 0.000 0.479 72 P HA 0.071 nan 4.420 nan 0.000 0.263 72 P C 0.708 177.930 177.300 -0.129 0.000 1.448 72 P CA 0.023 62.847 63.100 -0.461 0.000 0.983 72 P CB 0.270 31.660 31.700 -0.517 0.000 1.481 73 T N 1.076 115.575 114.554 -0.092 0.000 2.663 73 T HA 0.019 4.369 4.350 -0.000 0.000 0.325 73 T C 0.130 174.880 174.700 0.084 0.000 1.059 73 T CA -0.135 61.986 62.100 0.036 0.000 1.039 73 T CB -0.164 68.757 68.868 0.088 0.000 0.996 73 T HN 0.077 nan 8.240 nan 0.000 0.539 74 Y N 1.857 122.035 120.300 -0.204 0.000 2.578 74 Y HA 0.210 4.760 4.550 -0.000 0.000 0.339 74 Y C 1.447 176.979 175.900 -0.612 0.000 1.231 74 Y CA -0.897 56.969 58.100 -0.390 0.000 1.461 74 Y CB -0.877 37.340 38.460 -0.406 0.000 1.323 74 Y HN 0.813 nan 8.280 nan 0.000 0.590 75 N N 1.630 119.789 118.700 -0.902 0.000 2.055 75 N HA -0.356 4.383 4.740 -0.000 0.000 0.200 75 N C 1.331 176.171 175.510 -1.116 0.000 1.037 75 N CA 2.485 54.846 53.050 -1.148 0.000 0.881 75 N CB -0.176 37.833 38.487 -0.798 0.000 1.075 75 N HN 0.763 nan 8.380 nan 0.000 0.470 76 Q N -0.165 118.984 119.800 -1.085 0.000 2.449 76 Q HA -0.065 4.275 4.340 -0.000 0.000 0.214 76 Q C 1.813 177.411 176.000 -0.671 0.000 0.986 76 Q CA 1.315 56.636 55.803 -0.805 0.000 0.893 76 Q CB -0.375 27.925 28.738 -0.730 0.000 0.940 76 Q HN 0.479 nan 8.270 nan 0.000 0.477 77 G N -1.015 107.278 108.800 -0.845 0.000 2.838 77 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.210 77 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.210 77 G C 0.699 175.530 174.900 -0.116 0.000 1.153 77 G CA -0.146 44.783 45.100 -0.284 0.000 0.778 77 G HN 0.283 nan 8.290 nan 0.000 0.539 78 H N -0.204 118.739 119.070 -0.213 0.000 2.319 78 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 78 H C 2.000 177.222 175.328 -0.176 0.000 1.097 78 H CA 1.352 57.270 56.048 -0.217 0.000 1.285 78 H CB -0.625 28.976 29.762 -0.268 0.000 1.368 78 H HN 0.442 nan 8.280 nan 0.000 0.495 79 Y N 2.027 122.276 120.300 -0.085 0.000 2.070 79 Y HA -0.270 4.280 4.550 -0.000 0.000 0.279 79 Y C 2.647 178.507 175.900 -0.067 0.000 1.134 79 Y CA 1.745 59.793 58.100 -0.087 0.000 1.113 79 Y CB -0.683 37.736 38.460 -0.068 0.000 0.981 79 Y HN 0.149 nan 8.280 nan 0.000 0.487 80 S N 1.165 116.747 115.700 -0.197 0.000 2.389 80 S HA -0.386 4.084 4.470 -0.000 0.000 0.229 80 S C 2.289 176.782 174.600 -0.178 0.000 1.048 80 S CA 1.952 60.016 58.200 -0.226 0.000 1.117 80 S CB -1.500 61.674 63.200 -0.043 0.000 1.020 80 S HN 0.675 nan 8.310 nan 0.000 0.430 81 A N 1.856 124.639 122.820 -0.062 0.000 1.877 81 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 81 A C 2.457 179.969 177.584 -0.119 0.000 1.186 81 A CA 1.995 54.022 52.037 -0.017 0.000 0.620 81 A CB -1.320 17.687 19.000 0.011 0.000 0.822 81 A HN 0.637 nan 8.150 nan 0.000 0.443 82 A N -0.348 122.366 122.820 -0.176 0.000 1.898 82 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 82 A C 2.128 179.590 177.584 -0.203 0.000 1.181 82 A CA 2.002 53.917 52.037 -0.204 0.000 0.620 82 A CB -0.486 18.362 19.000 -0.254 0.000 0.819 82 A HN 0.560 nan 8.150 nan 0.000 0.442 83 K N -0.701 119.526 120.400 -0.289 0.000 2.032 83 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 83 K C 1.923 178.413 176.600 -0.184 0.000 1.048 83 K CA 1.743 57.855 56.287 -0.291 0.000 0.927 83 K CB -0.336 31.839 32.500 -0.541 0.000 0.712 83 K HN 0.345 nan 8.250 nan 0.000 0.441 84 L N 0.922 122.049 121.223 -0.161 0.000 1.994 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 84 L C 2.220 179.041 176.870 -0.082 0.000 1.071 84 L CA 2.223 57.006 54.840 -0.096 0.000 0.745 84 L CB -0.946 41.083 42.059 -0.051 0.000 0.892 84 L HN 0.262 nan 8.230 nan 0.000 0.431 85 A N -0.144 122.622 122.820 -0.090 0.000 1.859 85 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 85 A C 2.281 179.820 177.584 -0.075 0.000 1.209 85 A CA 2.555 54.542 52.037 -0.084 0.000 0.639 85 A CB -1.256 17.682 19.000 -0.104 0.000 0.835 85 A HN 0.535 nan 8.150 nan 0.000 0.450 86 L N 0.271 121.441 121.223 -0.089 0.000 2.017 86 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 86 L C 2.982 179.819 176.870 -0.056 0.000 1.073 86 L CA 1.762 56.558 54.840 -0.074 0.000 0.745 86 L CB -0.695 41.309 42.059 -0.091 0.000 0.894 86 L HN 0.653 nan 8.230 nan 0.000 0.432 87 S N -0.999 114.663 115.700 -0.063 0.000 2.469 87 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 87 S C 1.749 176.325 174.600 -0.040 0.000 0.998 87 S CA 0.980 59.151 58.200 -0.047 0.000 0.957 87 S CB -0.239 62.928 63.200 -0.055 0.000 0.764 87 S HN 0.339 nan 8.310 nan 0.000 0.514 88 Q N 0.912 120.685 119.800 -0.044 0.000 2.222 88 Q HA 0.406 4.746 4.340 -0.000 0.000 0.206 88 Q C 1.164 177.144 176.000 -0.032 0.000 0.877 88 Q CA 0.354 56.133 55.803 -0.039 0.000 0.958 88 Q CB -0.367 28.344 28.738 -0.045 0.000 1.075 88 Q HN 0.683 nan 8.270 nan 0.000 0.483 89 G N 0.481 109.264 108.800 -0.028 0.000 2.155 89 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 89 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 89 G C -0.165 174.724 174.900 -0.018 0.000 0.983 89 G CA 0.312 45.400 45.100 -0.020 0.000 0.676 89 G HN 0.163 nan 8.290 nan 0.000 0.528 90 K N 0.663 121.048 120.400 -0.025 0.000 2.185 90 K HA 0.467 4.786 4.320 -0.000 0.000 0.269 90 K C -2.544 174.049 176.600 -0.012 0.000 0.987 90 K CA -2.115 54.159 56.287 -0.022 0.000 0.865 90 K CB 1.932 34.414 32.500 -0.030 0.000 1.090 90 K HN 0.010 nan 8.250 nan 0.000 0.450 91 P HA 0.079 nan 4.420 nan 0.000 0.269 91 P C -0.611 176.724 177.300 0.058 0.000 1.209 91 P CA -0.293 62.849 63.100 0.072 0.000 0.776 91 P CB 0.607 32.388 31.700 0.135 0.000 0.876 92 V N 3.666 123.616 119.914 0.060 0.000 2.604 92 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 92 V C -0.443 175.723 176.094 0.121 0.000 1.043 92 V CA -0.623 61.698 62.300 0.035 0.000 0.888 92 V CB 1.904 33.683 31.823 -0.073 0.000 0.995 92 V HN 0.312 nan 8.190 nan 0.000 0.429 93 L N 5.927 127.255 121.223 0.175 0.000 2.324 93 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 93 L C -0.906 176.066 176.870 0.169 0.000 1.012 93 L CA -0.214 54.804 54.840 0.298 0.000 0.859 93 L CB 1.010 43.357 42.059 0.479 0.000 1.224 93 L HN 0.585 nan 8.230 nan 0.000 0.429 94 L N 3.518 124.784 121.223 0.072 0.000 2.325 94 L HA 0.563 4.902 4.340 -0.000 0.000 0.279 94 L C 0.150 176.969 176.870 -0.084 0.000 1.054 94 L CA 0.005 54.741 54.840 -0.173 0.000 0.804 94 L CB 1.345 43.126 42.059 -0.463 0.000 1.200 94 L HN 0.640 nan 8.230 nan 0.000 0.436 95 E N 1.991 122.008 120.200 -0.306 0.000 2.345 95 E HA 0.370 4.720 4.350 -0.000 0.000 0.259 95 E C -0.912 175.596 176.600 -0.154 0.000 1.117 95 E CA -0.399 55.943 56.400 -0.098 0.000 0.913 95 E CB 0.833 30.488 29.700 -0.076 0.000 1.057 95 E HN 0.479 nan 8.360 nan 0.000 0.432 96 K N 1.407 121.899 120.400 0.153 0.000 2.095 96 K HA 0.558 4.877 4.320 -0.000 0.000 0.252 96 K C -2.575 174.189 176.600 0.274 0.000 0.977 96 K CA -1.927 54.507 56.287 0.246 0.000 0.900 96 K CB 0.134 32.850 32.500 0.362 0.000 1.060 96 K HN 0.146 nan 8.250 nan 0.000 0.449 97 P HA 0.008 nan 4.420 nan 0.000 0.263 97 P C -0.142 177.364 177.300 0.343 0.000 1.195 97 P CA -0.260 63.027 63.100 0.311 0.000 0.762 97 P CB 0.186 32.048 31.700 0.270 0.000 0.799 98 F N 2.896 122.945 119.950 0.166 0.000 2.032 98 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 98 F C 1.147 177.046 175.800 0.165 0.000 1.125 98 F CA 2.116 60.174 58.000 0.096 0.000 1.202 98 F CB -0.227 38.856 39.000 0.137 0.000 0.958 98 F HN 0.259 nan 8.300 nan 0.000 0.491 99 T N -1.407 113.363 114.554 0.361 0.000 2.812 99 T HA 0.467 4.817 4.350 -0.000 0.000 0.294 99 T C -0.189 174.610 174.700 0.165 0.000 1.159 99 T CA -0.752 61.475 62.100 0.211 0.000 1.008 99 T CB 1.354 70.376 68.868 0.256 0.000 1.289 99 T HN 0.035 nan 8.240 nan 0.000 0.514 100 L N 2.375 123.628 121.223 0.050 0.000 2.965 100 L HA 0.513 4.853 4.340 -0.000 0.000 0.254 100 L C 0.327 177.210 176.870 0.023 0.000 1.220 100 L CA -0.210 54.643 54.840 0.022 0.000 1.023 100 L CB 0.043 42.027 42.059 -0.126 0.000 1.355 100 L HN 0.454 nan 8.230 nan 0.000 0.545 101 N N -0.135 118.583 118.700 0.031 0.000 2.521 101 N HA 0.193 4.933 4.740 -0.000 0.000 0.269 101 N C 0.253 175.776 175.510 0.021 0.000 1.079 101 N CA 0.360 53.407 53.050 -0.007 0.000 0.980 101 N CB 1.940 40.376 38.487 -0.086 0.000 1.667 101 N HN -0.036 nan 8.380 nan 0.000 0.498 102 A N 3.401 126.232 122.820 0.018 0.000 1.858 102 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 102 A C 2.140 179.742 177.584 0.031 0.000 1.190 102 A CA 2.338 54.394 52.037 0.031 0.000 0.617 102 A CB -1.000 17.999 19.000 -0.001 0.000 0.827 102 A HN 0.866 nan 8.150 nan 0.000 0.443 103 A N -0.248 122.567 122.820 -0.010 0.000 1.917 103 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 103 A C 1.913 179.495 177.584 -0.003 0.000 1.182 103 A CA 1.922 53.952 52.037 -0.013 0.000 0.633 103 A CB -0.686 18.287 19.000 -0.046 0.000 0.819 103 A HN 0.667 nan 8.150 nan 0.000 0.448 104 E N -0.498 119.651 120.200 -0.085 0.000 2.085 104 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 104 E C 2.339 179.051 176.600 0.187 0.000 0.994 104 E CA 1.065 57.378 56.400 -0.145 0.000 0.801 104 E CB -0.303 29.149 29.700 -0.414 0.000 0.743 104 E HN 0.650 nan 8.360 nan 0.000 0.453 105 A N 1.349 124.322 122.820 0.255 0.000 1.898 105 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 105 A C 2.096 179.960 177.584 0.466 0.000 1.181 105 A CA 1.450 53.787 52.037 0.500 0.000 0.620 105 A CB -0.430 18.847 19.000 0.462 0.000 0.819 105 A HN 0.229 nan 8.150 nan 0.000 0.442 106 E N -0.191 120.160 120.200 0.253 0.000 2.038 106 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 106 E C 2.052 178.807 176.600 0.260 0.000 1.000 106 E CA 1.564 58.084 56.400 0.201 0.000 0.803 106 E CB -0.233 29.515 29.700 0.082 0.000 0.750 106 E HN 0.744 nan 8.360 nan 0.000 0.448 107 E N -0.063 120.265 120.200 0.214 0.000 2.097 107 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 107 E C 2.244 178.975 176.600 0.218 0.000 1.000 107 E CA 0.907 57.429 56.400 0.204 0.000 0.804 107 E CB -0.005 29.826 29.700 0.217 0.000 0.740 107 E HN 0.162 nan 8.360 nan 0.000 0.454 108 L N 0.042 121.423 121.223 0.264 0.000 2.013 108 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 108 L C 2.180 179.070 176.870 0.033 0.000 1.073 108 L CA 1.718 56.635 54.840 0.128 0.000 0.753 108 L CB -0.935 41.208 42.059 0.141 0.000 0.890 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 F N -1.031 118.984 119.950 0.108 0.000 2.234 109 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 109 F C 2.373 178.192 175.800 0.031 0.000 1.087 109 F CA 0.959 58.987 58.000 0.046 0.000 1.340 109 F CB -0.777 38.231 39.000 0.012 0.000 1.031 109 F HN 0.074 nan 8.300 nan 0.000 0.500 110 A N 1.009 123.962 122.820 0.220 0.000 1.883 110 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 110 A C 2.182 179.816 177.584 0.083 0.000 1.186 110 A CA 2.055 54.170 52.037 0.129 0.000 0.624 110 A CB -1.148 17.919 19.000 0.111 0.000 0.822 110 A HN 0.444 nan 8.150 nan 0.000 0.444 111 I N -1.369 119.240 120.570 0.065 0.000 2.353 111 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 111 I C 2.738 178.858 176.117 0.006 0.000 1.119 111 I CA 1.105 62.421 61.300 0.026 0.000 1.417 111 I CB -0.928 37.076 38.000 0.007 0.000 1.078 111 I HN 0.251 nan 8.210 nan 0.000 0.421 112 A N 1.284 124.095 122.820 -0.015 0.000 1.877 112 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 112 A C 2.372 179.958 177.584 0.003 0.000 1.186 112 A CA 2.275 54.287 52.037 -0.043 0.000 0.620 112 A CB -0.753 18.166 19.000 -0.136 0.000 0.822 112 A HN 0.486 nan 8.150 nan 0.000 0.443 113 Q N 0.074 119.898 119.800 0.040 0.000 2.096 113 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 113 Q C 1.895 177.919 176.000 0.039 0.000 0.982 113 Q CA 2.447 58.284 55.803 0.056 0.000 0.850 113 Q CB -0.398 28.390 28.738 0.083 0.000 0.901 113 Q HN 0.758 nan 8.270 nan 0.000 0.422 114 E N -1.031 119.189 120.200 0.034 0.000 2.106 114 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 114 E C 1.376 177.986 176.600 0.017 0.000 0.984 114 E CA 0.928 57.343 56.400 0.025 0.000 0.806 114 E CB 0.099 29.813 29.700 0.023 0.000 0.750 114 E HN 0.316 nan 8.360 nan 0.000 0.458 115 Q N -0.352 119.455 119.800 0.011 0.000 2.415 115 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 115 Q C 0.668 176.676 176.000 0.013 0.000 0.946 115 Q CA 0.760 56.566 55.803 0.006 0.000 0.951 115 Q CB 0.477 29.212 28.738 -0.005 0.000 1.026 115 Q HN 0.432 nan 8.270 nan 0.000 0.510 116 G N 0.919 109.732 108.800 0.022 0.000 2.395 116 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.300 116 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.300 116 G C -0.193 174.730 174.900 0.039 0.000 0.998 116 G CA 0.621 45.740 45.100 0.031 0.000 1.046 116 G HN 0.280 nan 8.290 nan 0.000 0.513 117 V N 0.143 120.079 119.914 0.037 0.000 2.735 117 V HA 0.728 4.847 4.120 -0.000 0.000 0.310 117 V C 0.338 176.477 176.094 0.074 0.000 1.061 117 V CA -1.517 60.817 62.300 0.056 0.000 0.913 117 V CB 1.599 33.438 31.823 0.026 0.000 1.005 117 V HN 0.538 nan 8.190 nan 0.000 0.428 118 F N 6.670 126.614 119.950 -0.010 0.000 2.595 118 F HA 0.497 5.023 4.527 -0.000 0.000 0.359 118 F C -0.306 175.487 175.800 -0.011 0.000 1.147 118 F CA 0.631 58.634 58.000 0.004 0.000 1.341 118 F CB 0.852 39.853 39.000 0.001 0.000 1.104 118 F HN 0.551 nan 8.300 nan 0.000 0.603 122 A N 3.151 126.205 122.820 0.391 0.000 2.520 122 A HA 0.347 4.667 4.320 -0.000 0.000 0.235 122 A C -0.069 177.761 177.584 0.409 0.000 1.065 122 A CA 0.710 53.000 52.037 0.422 0.000 0.764 122 A CB 0.686 19.973 19.000 0.478 0.000 1.002 122 A HN 0.522 nan 8.150 nan 0.000 0.502 123 Q N 0.330 120.368 119.800 0.396 0.000 2.520 123 Q HA 0.389 4.729 4.340 -0.000 0.000 0.237 123 Q C -0.697 175.472 176.000 0.282 0.000 0.875 123 Q CA -0.174 55.773 55.803 0.240 0.000 1.028 123 Q CB 0.992 29.790 28.738 0.101 0.000 1.534 123 Q HN 0.580 nan 8.270 nan 0.000 0.471 124 K N 0.621 121.156 120.400 0.225 0.000 2.276 124 K HA 0.100 4.419 4.320 -0.000 0.000 0.198 124 K C 1.563 178.236 176.600 0.121 0.000 1.052 124 K CA 1.161 57.577 56.287 0.215 0.000 0.984 124 K CB 0.290 32.861 32.500 0.119 0.000 0.836 124 K HN 0.688 nan 8.250 nan 0.000 0.490 125 S N 1.101 116.830 115.700 0.049 0.000 2.359 125 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 125 S C 2.195 176.817 174.600 0.036 0.000 1.039 125 S CA 1.645 59.941 58.200 0.160 0.000 1.042 125 S CB -1.193 62.210 63.200 0.339 0.000 0.915 125 S HN 0.123 nan 8.310 nan 0.000 0.439 126 V N -1.470 118.281 119.914 -0.271 0.000 2.828 126 V HA -0.012 4.108 4.120 -0.000 0.000 0.260 126 V C 1.905 177.483 176.094 -0.860 0.000 1.101 126 V CA 1.621 63.487 62.300 -0.724 0.000 1.123 126 V CB -1.489 29.615 31.823 -1.198 0.000 0.704 126 V HN 0.494 nan 8.190 nan 0.000 0.493 127 F N 0.054 119.895 119.950 -0.181 0.000 2.746 127 F HA 0.435 4.962 4.527 -0.000 0.000 0.297 127 F C 1.214 176.924 175.800 -0.150 0.000 1.113 127 F CA -0.540 57.371 58.000 -0.148 0.000 1.367 127 F CB 0.056 38.995 39.000 -0.102 0.000 1.111 127 F HN 0.020 nan 8.300 nan 0.000 0.590 128 L N 3.387 124.559 121.223 -0.085 0.000 2.543 128 L HA -0.047 4.293 4.340 -0.000 0.000 0.285 128 L C -0.928 175.759 176.870 -0.305 0.000 1.236 128 L CA -1.057 53.589 54.840 -0.324 0.000 0.871 128 L CB 0.007 41.954 42.059 -0.186 0.000 1.121 128 L HN -0.104 nan 8.230 nan 0.000 0.501 129 P HA -0.199 nan 4.420 nan 0.000 0.218 129 P C 1.598 178.795 177.300 -0.171 0.000 1.149 129 P CA 1.151 64.087 63.100 -0.274 0.000 0.817 129 P CB 0.293 31.819 31.700 -0.291 0.000 0.785 130 I N 0.423 120.917 120.570 -0.128 0.000 2.286 130 I HA -0.177 3.992 4.170 -0.000 0.000 0.248 130 I C 1.889 178.002 176.117 -0.007 0.000 1.115 130 I CA 1.854 63.134 61.300 -0.032 0.000 1.392 130 I CB -1.013 37.025 38.000 0.063 0.000 1.065 130 I HN -0.109 nan 8.210 nan 0.000 0.418 131 T N 0.423 114.978 114.554 0.001 0.000 2.951 131 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 131 T C 1.770 176.404 174.700 -0.109 0.000 1.073 131 T CA 0.941 63.032 62.100 -0.015 0.000 1.134 131 T CB -0.116 68.721 68.868 -0.051 0.000 0.884 131 T HN 0.362 nan 8.240 nan 0.000 0.479 132 Q N 1.322 121.056 119.800 -0.111 0.000 2.079 132 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 132 Q C 2.251 178.119 176.000 -0.219 0.000 0.974 132 Q CA 1.170 56.893 55.803 -0.133 0.000 0.840 132 Q CB -0.449 28.232 28.738 -0.095 0.000 0.898 132 Q HN 0.371 nan 8.270 nan 0.000 0.430 133 K N 0.811 121.043 120.400 -0.279 0.000 2.057 133 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 133 K C 1.994 178.305 176.600 -0.481 0.000 1.049 133 K CA 0.947 56.932 56.287 -0.505 0.000 0.931 133 K CB -0.319 31.731 32.500 -0.750 0.000 0.714 133 K HN 0.009 nan 8.250 nan 0.000 0.440 134 V N 1.232 121.016 119.914 -0.216 0.000 2.237 134 V HA -0.256 3.863 4.120 -0.000 0.000 0.245 134 V C 2.424 178.437 176.094 -0.135 0.000 1.046 134 V CA 2.181 64.474 62.300 -0.011 0.000 1.007 134 V CB -0.531 31.366 31.823 0.124 0.000 0.638 134 V HN 0.454 nan 8.190 nan 0.000 0.445 135 K N 0.034 120.296 120.400 -0.229 0.000 2.059 135 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 135 K C 2.150 178.602 176.600 -0.247 0.000 1.050 135 K CA 1.966 58.064 56.287 -0.315 0.000 0.927 135 K CB -0.387 31.821 32.500 -0.487 0.000 0.714 135 K HN 0.446 nan 8.250 nan 0.000 0.447 136 A N 0.346 123.027 122.820 -0.232 0.000 1.902 136 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 136 A C 2.149 179.636 177.584 -0.161 0.000 1.181 136 A CA 2.196 54.117 52.037 -0.193 0.000 0.623 136 A CB -0.972 17.907 19.000 -0.202 0.000 0.818 136 A HN 0.479 nan 8.150 nan 0.000 0.443 137 T N 0.174 114.624 114.554 -0.174 0.000 2.833 137 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 137 T C 1.729 176.373 174.700 -0.094 0.000 1.054 137 T CA 1.524 63.554 62.100 -0.116 0.000 1.135 137 T CB -0.355 68.482 68.868 -0.052 0.000 0.869 137 T HN 0.431 nan 8.240 nan 0.000 0.466 138 I N 0.784 121.291 120.570 -0.105 0.000 2.277 138 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 138 I C 2.780 178.843 176.117 -0.091 0.000 1.094 138 I CA 0.781 62.024 61.300 -0.096 0.000 1.393 138 I CB -0.252 37.678 38.000 -0.117 0.000 1.078 138 I HN 0.128 nan 8.210 nan 0.000 0.417 139 Q N 1.202 120.936 119.800 -0.110 0.000 2.050 139 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 139 Q C 1.719 177.680 176.000 -0.066 0.000 0.980 139 Q CA 1.754 57.500 55.803 -0.094 0.000 0.840 139 Q CB -0.757 27.914 28.738 -0.112 0.000 0.898 139 Q HN 0.708 nan 8.270 nan 0.000 0.424 140 E N 0.027 120.189 120.200 -0.064 0.000 2.512 140 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 140 E C 0.693 177.280 176.600 -0.023 0.000 1.083 140 E CA 0.482 56.857 56.400 -0.041 0.000 0.873 140 E CB -0.261 29.415 29.700 -0.040 0.000 0.897 140 E HN 0.361 nan 8.360 nan 0.000 0.514 141 G N 0.466 109.249 108.800 -0.028 0.000 2.143 141 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.249 141 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.249 141 G C 0.960 175.866 174.900 0.010 0.000 0.981 141 G CA 0.105 45.199 45.100 -0.010 0.000 0.665 141 G HN 0.544 nan 8.290 nan 0.000 0.528 142 G N 0.073 108.873 108.800 0.001 0.000 2.507 142 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.221 142 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.221 142 G C 1.517 176.452 174.900 0.058 0.000 1.119 142 G CA 1.326 46.447 45.100 0.034 0.000 0.751 142 G HN 0.768 nan 8.290 nan 0.000 0.574 143 L N -0.302 120.928 121.223 0.011 0.000 2.693 143 L HA 0.357 4.697 4.340 -0.000 0.000 0.235 143 L C 1.573 178.466 176.870 0.038 0.000 1.127 143 L CA 0.154 55.018 54.840 0.039 0.000 0.914 143 L CB -0.125 41.934 42.059 0.001 0.000 1.193 143 L HN 0.461 nan 8.230 nan 0.000 0.502 144 G N 1.356 110.170 108.800 0.023 0.000 2.542 144 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 144 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 144 G C -0.426 174.477 174.900 0.005 0.000 1.286 144 G CA -0.553 44.558 45.100 0.019 0.000 0.904 144 G HN 0.322 nan 8.290 nan 0.000 0.577 145 E N 0.720 120.925 120.200 0.008 0.000 2.223 145 E HA 0.399 4.748 4.350 -0.000 0.000 0.282 145 E C 0.399 177.002 176.600 0.005 0.000 1.046 145 E CA -0.596 55.805 56.400 0.002 0.000 0.857 145 E CB 0.870 30.575 29.700 0.009 0.000 1.055 145 E HN 0.399 nan 8.360 nan 0.000 0.409 146 I N 4.260 124.821 120.570 -0.015 0.000 2.441 146 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 146 I C 0.985 177.110 176.117 0.013 0.000 1.049 146 I CA 0.263 61.554 61.300 -0.016 0.000 1.381 146 I CB 0.297 38.248 38.000 -0.081 0.000 1.409 146 I HN 0.696 nan 8.210 nan 0.000 0.523 147 L N 4.281 125.546 121.223 0.069 0.000 2.445 147 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 147 L C -0.089 176.924 176.870 0.238 0.000 1.053 147 L CA 0.263 55.175 54.840 0.120 0.000 0.841 147 L CB 0.258 42.382 42.059 0.108 0.000 1.074 147 L HN 0.552 nan 8.230 nan 0.000 0.479 148 W N 1.078 122.370 121.300 -0.014 0.000 3.129 148 W HA 0.553 5.213 4.660 -0.000 0.000 0.333 148 W C -1.190 175.320 176.519 -0.014 0.000 1.141 148 W CA -1.176 56.171 57.345 0.004 0.000 1.224 148 W CB 1.493 30.966 29.460 0.021 0.000 1.393 148 W HN -0.233 nan 8.180 nan 0.000 0.499 149 V N 2.532 122.152 119.914 -0.490 0.000 3.040 149 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 149 V C -0.875 174.677 176.094 -0.903 0.000 1.115 149 V CA -0.960 61.022 62.300 -0.530 0.000 0.998 149 V CB 1.289 32.913 31.823 -0.331 0.000 1.042 149 V HN 0.743 nan 8.190 nan 0.000 0.433 150 Q N 1.807 121.200 119.800 -0.677 0.000 2.633 150 Q HA 0.806 5.146 4.340 -0.000 0.000 0.289 150 Q C -1.452 174.390 176.000 -0.265 0.000 0.940 150 Q CA -0.271 55.192 55.803 -0.567 0.000 0.785 150 Q CB 2.241 30.460 28.738 -0.865 0.000 1.467 150 Q HN 1.718 nan 8.270 nan 0.000 0.401 151 S N 0.339 115.970 115.700 -0.115 0.000 2.541 151 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 151 S C -1.386 173.275 174.600 0.101 0.000 1.133 151 S CA -0.558 57.635 58.200 -0.012 0.000 0.876 151 S CB 1.900 65.075 63.200 -0.041 0.000 1.105 151 S HN 0.586 nan 8.310 nan 0.000 0.470 152 V N 2.214 122.216 119.914 0.147 0.000 2.540 152 V HA 0.758 4.877 4.120 -0.000 0.000 0.302 152 V C -0.457 175.708 176.094 0.120 0.000 1.035 152 V CA -0.302 62.099 62.300 0.168 0.000 0.873 152 V CB 2.028 33.974 31.823 0.205 0.000 0.992 152 V HN 1.082 nan 8.190 nan 0.000 0.428 153 T N 3.622 118.164 114.554 -0.020 0.000 2.881 153 T HA 0.824 5.173 4.350 -0.000 0.000 0.290 153 T C -0.614 173.911 174.700 -0.292 0.000 1.000 153 T CA -0.382 61.655 62.100 -0.104 0.000 0.978 153 T CB 1.757 70.578 68.868 -0.078 0.000 0.997 153 T HN 1.031 nan 8.240 nan 0.000 0.443 154 A N 2.760 125.358 122.820 -0.370 0.000 2.520 154 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 154 A C -2.121 175.169 177.584 -0.490 0.000 1.051 154 A CA -0.736 51.099 52.037 -0.336 0.000 0.690 154 A CB 1.223 20.113 19.000 -0.184 0.000 1.281 154 A HN 0.807 nan 8.150 nan 0.000 0.402 155 Y N 2.117 122.361 120.300 -0.093 0.000 2.326 155 Y HA 0.407 4.957 4.550 -0.000 0.000 0.329 155 Y C -1.934 173.916 175.900 -0.083 0.000 0.973 155 Y CA -1.630 56.417 58.100 -0.088 0.000 1.162 155 Y CB 2.333 40.717 38.460 -0.128 0.000 1.147 155 Y HN 0.542 nan 8.280 nan 0.000 0.456 156 P HA -0.159 nan 4.420 nan 0.000 0.215 156 P C -0.188 177.124 177.300 0.020 0.000 1.157 156 P CA 1.605 64.721 63.100 0.026 0.000 0.874 156 P CB 0.387 32.097 31.700 0.016 0.000 0.790 157 N N -1.832 116.879 118.700 0.018 0.000 2.402 157 N HA 0.298 5.038 4.740 -0.000 0.000 0.294 157 N C -0.499 174.994 175.510 -0.028 0.000 1.203 157 N CA -0.449 52.599 53.050 -0.004 0.000 0.838 157 N CB 2.482 40.967 38.487 -0.004 0.000 1.306 157 N HN -0.303 nan 8.380 nan 0.000 0.510 158 V N 0.735 120.603 119.914 -0.076 0.000 3.544 158 V HA 0.005 4.125 4.120 -0.000 0.000 0.298 158 V C -0.407 175.575 176.094 -0.187 0.000 1.580 158 V CA -0.103 62.025 62.300 -0.286 0.000 1.122 158 V CB 0.011 31.347 31.823 -0.811 0.000 0.951 158 V HN 0.679 nan 8.190 nan 0.000 0.448 159 D N -0.218 120.178 120.400 -0.005 0.000 2.519 159 D HA 0.001 4.640 4.640 -0.000 0.000 0.238 159 D C 1.041 177.366 176.300 0.042 0.000 1.192 159 D CA 0.298 54.297 54.000 -0.000 0.000 0.835 159 D CB -0.363 40.449 40.800 0.020 0.000 0.975 159 D HN 0.729 nan 8.370 nan 0.000 0.490 160 H N -1.107 117.883 119.070 -0.134 0.000 3.233 160 H HA 0.265 4.821 4.556 -0.000 0.000 0.263 160 H C -0.199 175.045 175.328 -0.139 0.000 1.168 160 H CA -0.621 55.366 56.048 -0.101 0.000 1.159 160 H CB 0.049 29.760 29.762 -0.086 0.000 1.593 160 H HN 0.284 nan 8.280 nan 0.000 0.580 161 I N 3.233 123.419 120.570 -0.640 0.000 2.493 161 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 161 I C -2.018 173.784 176.117 -0.524 0.000 1.045 161 I CA -2.580 58.278 61.300 -0.738 0.000 1.106 161 I CB 2.428 39.764 38.000 -1.107 0.000 1.216 161 I HN -0.260 nan 8.210 nan 0.000 0.459 162 P HA -0.102 nan 4.420 nan 0.000 0.219 162 P C 1.186 178.488 177.300 0.004 0.000 1.150 162 P CA 1.328 64.383 63.100 -0.075 0.000 0.814 162 P CB -0.113 31.613 31.700 0.044 0.000 0.787 163 W N -1.790 119.547 121.300 0.062 0.000 3.047 163 W HA 0.124 4.784 4.660 -0.000 0.000 0.250 163 W C 1.499 178.054 176.519 0.061 0.000 1.314 163 W CA -0.692 56.685 57.345 0.054 0.000 1.540 163 W CB -1.794 27.675 29.460 0.016 0.000 1.127 163 W HN -0.200 nan 8.180 nan 0.000 0.679 164 F N 2.124 121.793 119.950 -0.468 0.000 2.135 164 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 164 F C 1.225 176.867 175.800 -0.264 0.000 1.074 164 F CA 1.833 59.557 58.000 -0.460 0.000 1.262 164 F CB -0.687 37.968 39.000 -0.575 0.000 1.013 164 F HN -0.181 nan 8.300 nan 0.000 0.489 165 Y N -0.728 119.576 120.300 0.006 0.000 2.583 165 Y HA 0.235 4.784 4.550 -0.000 0.000 0.294 165 Y C 0.711 176.588 175.900 -0.039 0.000 1.170 165 Y CA 0.045 58.117 58.100 -0.047 0.000 1.265 165 Y CB -0.108 38.383 38.460 0.051 0.000 1.119 165 Y HN -0.090 nan 8.280 nan 0.000 0.522 166 S N 0.657 116.406 115.700 0.082 0.000 2.448 166 S HA 0.231 4.701 4.470 -0.000 0.000 0.320 166 S C 1.313 175.904 174.600 -0.014 0.000 1.071 166 S CA -0.751 57.480 58.200 0.053 0.000 1.113 166 S CB 0.729 63.993 63.200 0.106 0.000 0.972 166 S HN 0.377 nan 8.310 nan 0.000 0.465 167 R N 3.304 123.770 120.500 -0.056 0.000 2.096 167 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 167 R C 1.017 177.278 176.300 -0.065 0.000 1.127 167 R CA 2.089 58.178 56.100 -0.019 0.000 0.968 167 R CB -0.478 29.823 30.300 0.002 0.000 0.861 167 R HN 0.765 nan 8.270 nan 0.000 0.440 168 E N 0.526 120.690 120.200 -0.061 0.000 2.077 168 E HA -0.047 4.302 4.350 -0.000 0.000 0.193 168 E C 1.115 177.613 176.600 -0.171 0.000 0.989 168 E CA 1.291 57.638 56.400 -0.088 0.000 0.800 168 E CB -0.273 29.394 29.700 -0.054 0.000 0.746 168 E HN 0.403 nan 8.360 nan 0.000 0.452 169 A N 0.370 123.096 122.820 -0.157 0.000 2.529 169 A HA 0.561 4.881 4.320 -0.000 0.000 0.269 169 A C 1.883 179.245 177.584 -0.370 0.000 1.509 169 A CA 0.041 51.919 52.037 -0.266 0.000 0.857 169 A CB -0.842 18.077 19.000 -0.134 0.000 1.531 169 A HN 0.181 nan 8.150 nan 0.000 0.541 170 G N -1.088 107.390 108.800 -0.537 0.000 2.859 170 G HA2 0.197 4.157 3.960 -0.000 0.000 0.236 170 G HA3 0.197 4.157 3.960 -0.000 0.000 0.236 170 G C 1.142 175.770 174.900 -0.453 0.000 1.207 170 G CA 2.091 46.910 45.100 -0.468 0.000 0.769 170 G HN 2.387 nan 8.290 nan 0.000 0.674 171 G N -3.043 105.697 108.800 -0.099 0.000 2.332 171 G HA2 0.555 4.515 3.960 -0.000 0.000 0.265 171 G HA3 0.555 4.515 3.960 -0.000 0.000 0.265 171 G C 0.025 174.835 174.900 -0.149 0.000 1.329 171 G CA 0.205 45.210 45.100 -0.158 0.000 0.949 171 G HN 1.414 nan 8.290 nan 0.000 0.476 172 G N -1.538 107.241 108.800 -0.034 0.000 3.135 172 G HA2 0.724 4.684 3.960 -0.000 0.000 0.159 172 G HA3 0.724 4.684 3.960 -0.000 0.000 0.159 172 G C 1.566 176.384 174.900 -0.136 0.000 1.244 172 G CA 1.350 46.056 45.100 -0.657 0.000 0.965 172 G HN 1.847 nan 8.290 nan 0.000 0.599 173 A N -0.580 122.280 122.820 0.065 0.000 1.870 173 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 173 A C 2.431 180.152 177.584 0.229 0.000 1.224 173 A CA 2.503 54.713 52.037 0.289 0.000 0.650 173 A CB -0.983 18.144 19.000 0.213 0.000 0.836 173 A HN 0.855 nan 8.150 nan 0.000 0.454 174 L N -1.210 120.155 121.223 0.237 0.000 2.046 174 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 174 L C 2.324 179.354 176.870 0.268 0.000 1.077 174 L CA 2.643 57.607 54.840 0.205 0.000 0.747 174 L CB -0.666 41.464 42.059 0.118 0.000 0.896 174 L HN 0.598 nan 8.230 nan 0.000 0.432 175 H N -1.467 117.820 119.070 0.362 0.000 2.321 175 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 175 H C 2.080 177.509 175.328 0.169 0.000 1.087 175 H CA 1.233 57.412 56.048 0.218 0.000 1.319 175 H CB -0.318 29.474 29.762 0.051 0.000 1.379 175 H HN 0.481 nan 8.280 nan 0.000 0.501 176 G N -0.937 108.041 108.800 0.297 0.000 2.443 176 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 176 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 176 G C 0.802 175.741 174.900 0.065 0.000 1.131 176 G CA 1.081 46.293 45.100 0.186 0.000 0.775 176 G HN 0.481 nan 8.290 nan 0.000 0.547 177 S N -1.910 113.847 115.700 0.095 0.000 2.865 177 S HA 0.382 4.851 4.470 -0.000 0.000 0.240 177 S C 1.191 175.864 174.600 0.123 0.000 0.795 177 S CA 0.467 58.683 58.200 0.027 0.000 1.073 177 S CB 0.303 63.484 63.200 -0.033 0.000 1.393 177 S HN 0.378 nan 8.310 nan 0.000 0.491 178 G N 2.293 111.192 108.800 0.165 0.000 2.576 178 G HA2 0.073 4.033 3.960 -0.000 0.000 0.210 178 G HA3 0.073 4.033 3.960 -0.000 0.000 0.210 178 G C 1.492 176.522 174.900 0.217 0.000 1.143 178 G CA 0.691 45.890 45.100 0.164 0.000 0.819 178 G HN 0.780 nan 8.290 nan 0.000 0.534 179 S N 0.213 116.068 115.700 0.258 0.000 2.383 179 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 179 S C 2.096 176.927 174.600 0.385 0.000 1.030 179 S CA 1.110 59.486 58.200 0.294 0.000 1.002 179 S CB -0.605 62.788 63.200 0.320 0.000 0.829 179 S HN 0.264 nan 8.310 nan 0.000 0.467 180 Y N 3.426 123.867 120.300 0.235 0.000 2.070 180 Y HA 0.030 4.580 4.550 -0.000 0.000 0.279 180 Y C -0.151 175.989 175.900 0.399 0.000 1.134 180 Y CA 0.992 59.307 58.100 0.357 0.000 1.113 180 Y CB -1.845 36.839 38.460 0.372 0.000 0.981 180 Y HN 0.280 nan 8.280 nan 0.000 0.487 181 P HA -0.175 nan 4.420 nan 0.000 0.215 181 P C 1.483 178.837 177.300 0.090 0.000 1.153 181 P CA 2.050 65.214 63.100 0.107 0.000 0.853 181 P CB -0.315 31.469 31.700 0.140 0.000 0.788 182 L N -2.575 118.738 121.223 0.150 0.000 2.465 182 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 182 L C 2.295 179.251 176.870 0.143 0.000 1.145 182 L CA 1.312 56.230 54.840 0.131 0.000 0.834 182 L CB -1.885 40.230 42.059 0.093 0.000 0.944 182 L HN -0.114 nan 8.230 nan 0.000 0.451 183 Q N -1.174 118.718 119.800 0.153 0.000 2.165 183 Q HA -0.069 4.271 4.340 -0.000 0.000 0.197 183 Q C 2.103 178.181 176.000 0.130 0.000 0.952 183 Q CA 1.186 57.054 55.803 0.108 0.000 0.848 183 Q CB -0.418 28.357 28.738 0.062 0.000 0.931 183 Q HN 0.565 nan 8.270 nan 0.000 0.470 184 Y N 1.888 122.183 120.300 -0.008 0.000 2.081 184 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 184 Y C 1.944 177.849 175.900 0.008 0.000 1.163 184 Y CA 1.540 59.625 58.100 -0.025 0.000 1.135 184 Y CB -0.101 38.267 38.460 -0.154 0.000 0.970 184 Y HN 0.007 nan 8.280 nan 0.000 0.498 185 L N -0.114 121.271 121.223 0.271 0.000 1.989 185 L HA -0.312 4.028 4.340 -0.000 0.000 0.211 185 L C 2.504 179.470 176.870 0.160 0.000 1.071 185 L CA 1.851 56.802 54.840 0.185 0.000 0.749 185 L CB -0.800 41.393 42.059 0.223 0.000 0.890 185 L HN 0.320 nan 8.230 nan 0.000 0.431 186 Q N -1.347 118.617 119.800 0.274 0.000 2.234 186 Q HA -0.255 4.084 4.340 -0.000 0.000 0.206 186 Q C 1.985 178.060 176.000 0.124 0.000 0.980 186 Q CA 1.780 57.735 55.803 0.254 0.000 0.869 186 Q CB -0.178 28.683 28.738 0.204 0.000 0.912 186 Q HN 0.501 nan 8.270 nan 0.000 0.436 187 Y N 0.530 120.788 120.300 -0.069 0.000 2.231 187 Y HA -0.153 4.396 4.550 -0.000 0.000 0.294 187 Y C 2.108 177.878 175.900 -0.216 0.000 1.120 187 Y CA 1.150 59.151 58.100 -0.166 0.000 1.141 187 Y CB -0.181 38.124 38.460 -0.258 0.000 1.022 187 Y HN -0.015 nan 8.280 nan 0.000 0.523 188 V N -1.043 118.677 119.914 -0.323 0.000 2.358 188 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 188 V C 1.090 176.994 176.094 -0.317 0.000 1.047 188 V CA 0.606 62.653 62.300 -0.422 0.000 1.035 188 V CB -1.251 30.406 31.823 -0.276 0.000 0.658 188 V HN 0.102 nan 8.190 nan 0.000 0.452 189 L N 1.209 122.293 121.223 -0.232 0.000 2.466 189 L HA 0.584 4.924 4.340 -0.000 0.000 0.257 189 L C 1.649 178.411 176.870 -0.180 0.000 1.189 189 L CA 1.302 56.009 54.840 -0.221 0.000 0.813 189 L CB 0.389 42.264 42.059 -0.307 0.000 1.118 189 L HN 0.217 nan 8.230 nan 0.000 0.471 190 G N 0.277 108.994 108.800 -0.139 0.000 3.088 190 G HA2 0.067 4.027 3.960 -0.000 0.000 0.217 190 G HA3 0.067 4.027 3.960 -0.000 0.000 0.217 190 G C 0.649 175.532 174.900 -0.029 0.000 1.159 190 G CA -0.199 44.839 45.100 -0.103 0.000 0.760 190 G HN 0.507 nan 8.290 nan 0.000 0.550 191 K N 0.017 120.417 120.400 -0.001 0.000 2.140 191 K HA 0.475 4.795 4.320 -0.000 0.000 0.237 191 K C -0.351 176.352 176.600 0.171 0.000 1.045 191 K CA -0.325 56.017 56.287 0.091 0.000 0.896 191 K CB 0.920 33.499 32.500 0.132 0.000 1.122 191 K HN 0.135 nan 8.250 nan 0.000 0.503 192 E N 0.813 121.124 120.200 0.186 0.000 2.266 192 E HA 0.189 4.539 4.350 -0.000 0.000 0.268 192 E C -1.058 175.583 176.600 0.068 0.000 0.879 192 E CA -0.784 55.690 56.400 0.123 0.000 0.762 192 E CB 1.220 30.949 29.700 0.048 0.000 1.199 192 E HN 0.310 nan 8.360 nan 0.000 0.422 193 I N 4.265 124.786 120.570 -0.082 0.000 2.556 193 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 193 I C 0.315 176.324 176.117 -0.180 0.000 1.114 193 I CA 0.833 61.923 61.300 -0.350 0.000 1.418 193 I CB 0.783 38.544 38.000 -0.398 0.000 1.394 193 I HN 0.808 nan 8.210 nan 0.000 0.552 194 Q N 5.304 125.000 119.800 -0.173 0.000 2.103 194 Q HA 0.416 4.756 4.340 -0.000 0.000 0.219 194 Q C -0.310 175.638 176.000 -0.087 0.000 0.784 194 Q CA -0.342 55.406 55.803 -0.093 0.000 1.014 194 Q CB 1.021 29.732 28.738 -0.044 0.000 1.183 194 Q HN 0.676 nan 8.270 nan 0.000 0.469 195 E N 0.583 120.714 120.200 -0.116 0.000 2.481 195 E HA 0.450 4.799 4.350 -0.000 0.000 0.301 195 E C -2.284 174.274 176.600 -0.070 0.000 0.948 195 E CA -0.600 55.756 56.400 -0.074 0.000 0.804 195 E CB 2.786 32.463 29.700 -0.039 0.000 1.265 195 E HN 0.053 nan 8.360 nan 0.000 0.406 196 V N 3.758 123.658 119.914 -0.022 0.000 2.697 196 V HA 0.695 4.815 4.120 -0.000 0.000 0.300 196 V C -1.121 175.067 176.094 0.157 0.000 1.115 196 V CA 0.243 62.580 62.300 0.061 0.000 0.912 196 V CB 1.908 33.784 31.823 0.089 0.000 1.024 196 V HN 0.801 nan 8.190 nan 0.000 0.431 197 T N 2.825 117.501 114.554 0.203 0.000 2.887 197 T HA 1.017 5.366 4.350 -0.000 0.000 0.292 197 T C -0.108 174.772 174.700 0.301 0.000 1.087 197 T CA -0.316 61.943 62.100 0.265 0.000 1.009 197 T CB 1.998 70.951 68.868 0.142 0.000 1.203 197 T HN 1.732 nan 8.240 nan 0.000 0.518 198 G N 0.063 109.074 108.800 0.351 0.000 2.506 198 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 198 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 198 G C -1.033 174.011 174.900 0.239 0.000 1.425 198 G CA -0.304 44.910 45.100 0.190 0.000 0.788 198 G HN 1.295 nan 8.290 nan 0.000 0.490 199 T N -2.510 112.139 114.554 0.158 0.000 2.900 199 T HA 0.920 5.270 4.350 -0.000 0.000 0.295 199 T C -0.273 174.472 174.700 0.074 0.000 1.044 199 T CA -0.042 62.151 62.100 0.156 0.000 0.995 199 T CB 1.925 70.855 68.868 0.103 0.000 1.072 199 T HN 2.121 nan 8.240 nan 0.000 0.473 200 A N 1.345 124.157 122.820 -0.012 0.000 2.566 200 A HA 0.821 5.141 4.320 -0.000 0.000 0.292 200 A C -0.347 177.217 177.584 -0.033 0.000 1.112 200 A CA -1.005 50.938 52.037 -0.156 0.000 0.707 200 A CB 1.513 20.080 19.000 -0.721 0.000 1.302 200 A HN 0.831 nan 8.150 nan 0.000 0.409 201 T N 2.058 116.617 114.554 0.008 0.000 2.743 201 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 201 T C -1.213 173.574 174.700 0.144 0.000 0.972 201 T CA 0.252 62.375 62.100 0.038 0.000 0.967 201 T CB -0.318 68.590 68.868 0.067 0.000 0.926 201 T HN 0.797 nan 8.240 nan 0.000 0.459 202 Y N 0.397 120.656 120.300 -0.069 0.000 2.558 202 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 202 Y C -0.803 175.128 175.900 0.051 0.000 1.125 202 Y CA -1.507 56.606 58.100 0.022 0.000 1.039 202 Y CB 1.020 39.500 38.460 0.034 0.000 1.331 202 Y HN 0.389 nan 8.280 nan 0.000 0.456 203 Q N 1.819 121.706 119.800 0.145 0.000 2.205 203 Q HA 0.373 4.713 4.340 -0.000 0.000 0.249 203 Q C -0.943 175.135 176.000 0.131 0.000 0.948 203 Q CA -1.253 54.579 55.803 0.048 0.000 0.895 203 Q CB 1.645 30.397 28.738 0.023 0.000 1.249 203 Q HN 0.714 nan 8.270 nan 0.000 0.458 204 Q N -0.130 119.717 119.800 0.078 0.000 2.330 204 Q HA 0.146 4.486 4.340 -0.000 0.000 0.279 204 Q C 0.739 176.759 176.000 0.035 0.000 1.024 204 Q CA 1.221 57.084 55.803 0.099 0.000 0.900 204 Q CB 0.418 29.199 28.738 0.071 0.000 1.221 204 Q HN 0.927 nan 8.270 nan 0.000 0.396 205 G N 1.723 110.512 108.800 -0.019 0.000 3.329 205 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 205 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 205 G C 0.322 175.083 174.900 -0.231 0.000 1.358 205 G CA -0.168 44.870 45.100 -0.105 0.000 0.856 205 G HN 0.962 nan 8.290 nan 0.000 0.551 206 A N 1.145 123.912 122.820 -0.088 0.000 2.448 206 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 206 A C 1.210 178.751 177.584 -0.073 0.000 1.080 206 A CA 1.627 53.671 52.037 0.011 0.000 0.779 206 A CB -0.089 19.018 19.000 0.179 0.000 1.026 206 A HN 2.072 nan 8.150 nan 0.000 0.499 207 T N -0.361 114.239 114.554 0.077 0.000 2.770 207 T HA 0.422 4.772 4.350 -0.000 0.000 0.281 207 T C -0.072 174.814 174.700 0.311 0.000 0.981 207 T CA -0.135 62.130 62.100 0.274 0.000 0.955 207 T CB 0.247 69.159 68.868 0.072 0.000 1.060 207 T HN 0.719 nan 8.240 nan 0.000 0.531 208 D N 0.267 120.836 120.400 0.282 0.000 2.390 208 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 208 D C 1.191 177.563 176.300 0.121 0.000 1.144 208 D CA -0.269 53.780 54.000 0.082 0.000 0.880 208 D CB 1.321 41.968 40.800 -0.255 0.000 1.182 208 D HN 0.605 nan 8.370 nan 0.000 0.451 209 S N 2.078 117.919 115.700 0.234 0.000 2.404 209 S HA -0.046 4.424 4.470 -0.000 0.000 0.223 209 S C 0.662 175.388 174.600 0.209 0.000 1.040 209 S CA 0.190 58.583 58.200 0.321 0.000 0.957 209 S CB -0.084 63.335 63.200 0.364 0.000 0.826 209 S HN 0.629 nan 8.310 nan 0.000 0.491 210 Q N -0.344 119.543 119.800 0.145 0.000 2.416 210 Q HA 0.670 5.009 4.340 -0.000 0.000 0.279 210 Q C -1.433 174.615 176.000 0.081 0.000 1.101 210 Q CA -0.971 54.913 55.803 0.135 0.000 0.830 210 Q CB 2.201 31.073 28.738 0.223 0.000 1.402 210 Q HN 0.491 nan 8.270 nan 0.000 0.445 211 C N 1.280 120.661 119.300 0.135 0.000 2.871 211 C HA 0.507 4.966 4.460 -0.000 0.000 0.378 211 C C -1.821 173.306 174.990 0.228 0.000 1.052 211 C CA -0.510 58.559 59.018 0.085 0.000 1.250 211 C CB 1.165 28.916 27.740 0.018 0.000 1.689 211 C HN 0.925 nan 8.230 nan 0.000 0.506 212 N N 5.223 124.023 118.700 0.166 0.000 2.491 212 N HA 0.558 5.297 4.740 -0.000 0.000 0.274 212 N C -1.629 173.924 175.510 0.072 0.000 1.023 212 N CA -0.263 52.895 53.050 0.179 0.000 0.902 212 N CB 1.280 39.837 38.487 0.117 0.000 1.267 212 N HN 0.681 nan 8.380 nan 0.000 0.503 213 L N 2.114 123.369 121.223 0.053 0.000 2.322 213 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 213 L C 0.385 177.303 176.870 0.080 0.000 1.036 213 L CA -0.770 54.080 54.840 0.016 0.000 0.807 213 L CB 1.322 43.356 42.059 -0.042 0.000 1.226 213 L HN 0.565 nan 8.230 nan 0.000 0.433 214 A N 4.011 126.890 122.820 0.097 0.000 2.330 214 A HA 0.930 5.249 4.320 -0.000 0.000 0.327 214 A C -0.940 176.702 177.584 0.098 0.000 1.155 214 A CA -0.358 51.752 52.037 0.121 0.000 0.803 214 A CB 0.942 20.015 19.000 0.121 0.000 1.208 214 A HN 0.580 nan 8.150 nan 0.000 0.477 215 L N -0.654 120.629 121.223 0.100 0.000 2.510 215 L HA 0.872 5.212 4.340 -0.000 0.000 0.252 215 L C -0.534 176.361 176.870 0.042 0.000 1.091 215 L CA -0.872 53.979 54.840 0.017 0.000 0.888 215 L CB 1.462 43.458 42.059 -0.106 0.000 1.507 215 L HN 0.654 nan 8.230 nan 0.000 0.407 216 K N -0.300 120.040 120.400 -0.100 0.000 2.550 216 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 216 K C -1.918 174.595 176.600 -0.145 0.000 0.943 216 K CA -0.383 55.915 56.287 0.018 0.000 0.806 216 K CB 1.530 34.056 32.500 0.043 0.000 1.289 216 K HN 0.547 nan 8.250 nan 0.000 0.435 217 F N 1.154 121.124 119.950 0.033 0.000 2.611 217 F HA 0.690 5.216 4.527 -0.000 0.000 0.374 217 F C 0.762 176.572 175.800 0.017 0.000 1.110 217 F CA -1.049 56.963 58.000 0.019 0.000 1.090 217 F CB 1.059 40.066 39.000 0.012 0.000 1.388 217 F HN 0.544 nan 8.300 nan 0.000 0.501 218 A N -0.301 122.655 122.820 0.226 0.000 2.272 218 A HA 0.506 4.826 4.320 -0.000 0.000 0.275 218 A C 0.175 177.826 177.584 0.111 0.000 1.096 218 A CA -0.224 51.886 52.037 0.122 0.000 0.822 218 A CB 0.087 19.136 19.000 0.082 0.000 1.088 218 A HN 0.836 nan 8.150 nan 0.000 0.495 219 E N -1.229 119.013 120.200 0.070 0.000 3.413 219 E HA -0.210 4.140 4.350 -0.000 0.000 0.300 219 E C 0.703 177.337 176.600 0.057 0.000 0.891 219 E CA 1.658 58.088 56.400 0.049 0.000 1.050 219 E CB -2.241 27.477 29.700 0.030 0.000 1.534 219 E HN 2.403 nan 8.360 nan 0.000 0.436 220 G N 0.309 109.157 108.800 0.080 0.000 2.272 220 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 220 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 220 G C 0.067 175.030 174.900 0.104 0.000 1.067 220 G CA 0.744 45.895 45.100 0.085 0.000 0.902 220 G HN 0.252 nan 8.290 nan 0.000 0.500 221 T N 1.063 115.705 114.554 0.146 0.000 2.809 221 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 221 T C 0.750 175.640 174.700 0.316 0.000 1.015 221 T CA -0.504 61.682 62.100 0.142 0.000 0.954 221 T CB 1.357 70.192 68.868 -0.055 0.000 0.950 221 T HN 0.360 nan 8.240 nan 0.000 0.450 222 L N 2.149 123.565 121.223 0.321 0.000 2.454 222 L HA 0.876 5.215 4.340 -0.000 0.000 0.256 222 L C 0.938 178.074 176.870 0.444 0.000 1.136 222 L CA -0.609 54.467 54.840 0.394 0.000 0.804 222 L CB 1.055 43.330 42.059 0.359 0.000 1.181 222 L HN 0.749 nan 8.230 nan 0.000 0.469 223 G N 0.131 109.158 108.800 0.378 0.000 2.660 223 G HA2 0.424 4.383 3.960 -0.000 0.000 0.290 223 G HA3 0.424 4.383 3.960 -0.000 0.000 0.290 223 G C -2.122 172.857 174.900 0.132 0.000 1.432 223 G CA -0.449 44.732 45.100 0.134 0.000 0.807 223 G HN 0.535 nan 8.290 nan 0.000 0.485 224 N N -0.762 117.898 118.700 -0.067 0.000 2.336 224 N HA 0.594 5.334 4.740 -0.000 0.000 0.290 224 N C -1.283 174.235 175.510 0.013 0.000 1.058 224 N CA -0.643 52.443 53.050 0.059 0.000 0.865 224 N CB 1.666 40.283 38.487 0.216 0.000 1.581 224 N HN 0.456 nan 8.380 nan 0.000 0.480 225 I N 2.949 123.569 120.570 0.083 0.000 2.465 225 I HA 0.437 4.606 4.170 -0.000 0.000 0.291 225 I C -1.166 175.079 176.117 0.214 0.000 1.014 225 I CA -0.908 60.454 61.300 0.104 0.000 1.093 225 I CB 1.739 39.783 38.000 0.073 0.000 1.267 225 I HN 0.513 nan 8.210 nan 0.000 0.431 226 F N 7.559 127.531 119.950 0.038 0.000 2.507 226 F HA 0.652 5.179 4.527 -0.000 0.000 0.328 226 F C -1.104 174.732 175.800 0.061 0.000 1.136 226 F CA -0.622 57.406 58.000 0.047 0.000 0.930 226 F CB 1.139 40.171 39.000 0.054 0.000 1.166 226 F HN 0.226 nan 8.300 nan 0.000 0.436 227 I N 5.492 125.864 120.570 -0.329 0.000 2.498 227 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 227 I C -1.243 174.560 176.117 -0.523 0.000 1.032 227 I CA -0.716 60.373 61.300 -0.352 0.000 1.073 227 I CB 2.283 40.246 38.000 -0.062 0.000 1.251 227 I HN 0.724 nan 8.210 nan 0.000 0.426 228 N N 4.412 122.828 118.700 -0.474 0.000 2.927 228 N HA 0.690 5.429 4.740 -0.000 0.000 0.248 228 N C -1.778 173.682 175.510 -0.084 0.000 1.443 228 N CA -0.774 52.105 53.050 -0.284 0.000 0.870 228 N CB 2.357 40.573 38.487 -0.452 0.000 1.444 228 N HN 0.338 nan 8.380 nan 0.000 0.519 229 V N -1.629 118.290 119.914 0.007 0.000 2.483 229 V HA 0.945 5.065 4.120 -0.000 0.000 0.297 229 V C 0.790 176.913 176.094 0.048 0.000 1.027 229 V CA 0.328 62.640 62.300 0.019 0.000 0.855 229 V CB 0.293 32.103 31.823 -0.022 0.000 0.995 229 V HN 1.356 nan 8.190 nan 0.000 0.424 230 G N 3.910 112.731 108.800 0.035 0.000 2.797 230 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.195 230 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.195 230 G C -0.126 174.801 174.900 0.045 0.000 1.026 230 G CA -0.128 45.000 45.100 0.048 0.000 0.759 230 G HN 0.774 nan 8.290 nan 0.000 0.475 231 L N 0.599 121.849 121.223 0.046 0.000 2.456 231 L HA 0.577 4.916 4.340 -0.000 0.000 0.257 231 L C 1.532 178.415 176.870 0.022 0.000 1.162 231 L CA -0.474 54.397 54.840 0.051 0.000 0.808 231 L CB 0.902 43.015 42.059 0.089 0.000 1.136 231 L HN -0.031 nan 8.230 nan 0.000 0.466 232 K N 1.680 122.095 120.400 0.024 0.000 2.374 232 K HA 0.239 4.558 4.320 -0.000 0.000 0.202 232 K C 0.405 177.010 176.600 0.008 0.000 1.040 232 K CA -0.237 56.056 56.287 0.010 0.000 1.085 232 K CB 0.231 32.739 32.500 0.014 0.000 0.873 232 K HN 0.607 nan 8.250 nan 0.000 0.539 233 I N 0.939 121.524 120.570 0.024 0.000 3.205 233 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 233 I C -2.161 173.962 176.117 0.011 0.000 1.266 233 I CA -1.185 60.133 61.300 0.030 0.000 1.378 233 I CB -0.389 37.651 38.000 0.068 0.000 1.347 233 I HN -0.166 nan 8.210 nan 0.000 0.603 234 P HA 0.277 nan 4.420 nan 0.000 0.278 234 P C -1.207 176.112 177.300 0.032 0.000 1.258 234 P CA -0.532 62.575 63.100 0.012 0.000 0.811 234 P CB 0.967 32.673 31.700 0.010 0.000 1.063 235 S N 0.751 116.476 115.700 0.042 0.000 2.438 235 S HA 0.363 4.833 4.470 -0.000 0.000 0.293 235 S C -0.227 174.434 174.600 0.102 0.000 1.141 235 S CA -0.502 57.764 58.200 0.111 0.000 1.080 235 S CB 0.172 63.528 63.200 0.260 0.000 0.978 235 S HN 0.379 nan 8.310 nan 0.000 0.479 239 I N 2.194 122.742 120.570 -0.036 0.000 2.354 239 I HA 0.389 4.558 4.170 -0.000 0.000 0.286 239 I C -0.098 176.032 176.117 0.021 0.000 1.007 239 I CA -0.454 60.820 61.300 -0.043 0.000 1.167 239 I CB 0.772 38.750 38.000 -0.037 0.000 1.320 239 I HN 0.713 nan 8.210 nan 0.000 0.458 240 C N 5.849 125.191 119.300 0.069 0.000 2.203 240 C HA 0.753 5.213 4.460 -0.000 0.000 0.325 240 C C 1.062 176.112 174.990 0.101 0.000 1.156 240 C CA -0.701 58.396 59.018 0.132 0.000 1.597 240 C CB -0.771 27.128 27.740 0.266 0.000 2.148 240 C HN 0.925 nan 8.230 nan 0.000 0.472 241 G N 1.810 110.651 108.800 0.068 0.000 2.521 241 G HA2 0.481 4.441 3.960 -0.000 0.000 0.323 241 G HA3 0.481 4.441 3.960 -0.000 0.000 0.323 241 G C 0.944 175.876 174.900 0.054 0.000 1.211 241 G CA 0.249 45.379 45.100 0.050 0.000 0.979 241 G HN 0.623 nan 8.290 nan 0.000 0.490 242 T N -2.492 112.087 114.554 0.042 0.000 2.995 242 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 242 T C 1.364 176.088 174.700 0.040 0.000 1.091 242 T CA 1.024 63.147 62.100 0.037 0.000 1.128 242 T CB -0.014 68.871 68.868 0.028 0.000 0.891 242 T HN 0.415 nan 8.240 nan 0.000 0.492 243 K N 0.821 121.251 120.400 0.051 0.000 2.478 243 K HA 0.548 4.867 4.320 -0.000 0.000 0.205 243 K C 0.525 177.178 176.600 0.089 0.000 1.033 243 K CA -0.260 56.063 56.287 0.060 0.000 1.091 243 K CB 1.142 33.679 32.500 0.062 0.000 0.844 243 K HN 0.506 nan 8.250 nan 0.000 0.507 244 G N 1.208 110.063 108.800 0.092 0.000 2.369 244 G HA2 0.018 3.978 3.960 -0.000 0.000 0.293 244 G HA3 0.018 3.978 3.960 -0.000 0.000 0.293 244 G C -2.069 172.905 174.900 0.123 0.000 1.301 244 G CA -0.970 44.208 45.100 0.129 0.000 0.913 244 G HN 0.117 nan 8.290 nan 0.000 0.540 245 Q N -1.524 118.364 119.800 0.148 0.000 2.590 245 Q HA 0.801 5.141 4.340 -0.000 0.000 0.295 245 Q C -1.444 174.617 176.000 0.100 0.000 0.973 245 Q CA -1.142 54.721 55.803 0.100 0.000 0.768 245 Q CB 2.329 31.117 28.738 0.083 0.000 1.479 245 Q HN 0.707 nan 8.270 nan 0.000 0.419 246 I N 0.804 121.396 120.570 0.036 0.000 2.608 246 I HA 0.576 4.745 4.170 -0.000 0.000 0.295 246 I C -1.025 175.112 176.117 0.033 0.000 1.049 246 I CA -1.385 59.911 61.300 -0.007 0.000 1.063 246 I CB 2.497 40.475 38.000 -0.037 0.000 1.248 246 I HN 0.392 nan 8.210 nan 0.000 0.424 247 V N 6.357 126.309 119.914 0.062 0.000 2.444 247 V HA 0.470 4.590 4.120 -0.000 0.000 0.294 247 V C -0.263 175.918 176.094 0.145 0.000 1.022 247 V CA -0.409 61.947 62.300 0.094 0.000 0.850 247 V CB 1.811 33.685 31.823 0.084 0.000 0.992 247 V HN 0.434 nan 8.190 nan 0.000 0.426 248 I N 6.859 127.498 120.570 0.114 0.000 2.362 248 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 248 I C -2.590 173.593 176.117 0.109 0.000 0.994 248 I CA -2.036 59.343 61.300 0.132 0.000 1.158 248 I CB 2.012 40.093 38.000 0.135 0.000 1.315 248 I HN 0.395 nan 8.210 nan 0.000 0.451 249 P HA 0.217 nan 4.420 nan 0.000 0.290 249 P C -0.718 176.493 177.300 -0.149 0.000 1.276 249 P CA -0.468 62.639 63.100 0.012 0.000 0.808 249 P CB 0.492 32.225 31.700 0.055 0.000 0.966 250 N N 2.192 120.699 118.700 -0.322 0.000 2.698 250 N HA -0.234 4.506 4.740 -0.000 0.000 0.258 250 N C 0.734 175.674 175.510 -0.950 0.000 0.978 250 N CA 0.529 52.956 53.050 -1.038 0.000 0.777 250 N CB -1.165 36.704 38.487 -1.029 0.000 0.907 250 N HN 0.582 nan 8.380 nan 0.000 0.543 251 F N -0.641 119.083 119.950 -0.377 0.000 2.214 251 F HA -0.237 4.290 4.527 -0.000 0.000 0.302 251 F C 1.922 177.687 175.800 -0.058 0.000 1.063 251 F CA 1.288 59.162 58.000 -0.210 0.000 1.319 251 F CB -1.066 37.699 39.000 -0.393 0.000 1.046 251 F HN 0.427 nan 8.300 nan 0.000 0.505 252 W N 2.730 123.572 121.300 -0.764 0.000 2.800 252 W HA 0.179 4.839 4.660 -0.000 0.000 0.249 252 W C 1.097 177.579 176.519 -0.061 0.000 1.294 252 W CA 0.616 57.760 57.345 -0.334 0.000 1.402 252 W CB -0.621 28.669 29.460 -0.284 0.000 1.126 252 W HN 0.272 nan 8.180 nan 0.000 0.652 253 K N -0.306 119.815 120.400 -0.465 0.000 2.817 253 K HA 0.189 4.509 4.320 -0.000 0.000 0.183 253 K C -0.137 176.460 176.600 -0.005 0.000 1.145 253 K CA -0.250 55.946 56.287 -0.151 0.000 1.114 253 K CB -0.148 32.293 32.500 -0.099 0.000 0.767 253 K HN -0.118 nan 8.250 nan 0.000 0.453 254 T N 1.262 115.775 114.554 -0.067 0.000 2.904 254 T HA 0.086 4.436 4.350 -0.000 0.000 0.290 254 T C 0.379 175.197 174.700 0.198 0.000 1.018 254 T CA 0.041 62.154 62.100 0.022 0.000 1.075 254 T CB 0.937 69.784 68.868 -0.034 0.000 0.986 254 T HN 0.446 nan 8.240 nan 0.000 0.523 255 D N 0.774 121.248 120.400 0.123 0.000 2.433 255 D HA 0.133 4.772 4.640 -0.000 0.000 0.211 255 D C 0.605 176.935 176.300 0.051 0.000 1.114 255 D CA -0.224 53.851 54.000 0.126 0.000 0.837 255 D CB -0.779 39.996 40.800 -0.042 0.000 0.984 255 D HN 0.533 nan 8.370 nan 0.000 0.505 256 C N -0.979 118.332 119.300 0.020 0.000 3.090 256 C HA 0.986 5.446 4.460 -0.000 0.000 0.305 256 C C -0.845 174.119 174.990 -0.042 0.000 1.292 256 C CA -0.783 58.208 59.018 -0.045 0.000 1.482 256 C CB 1.428 29.071 27.740 -0.161 0.000 1.897 256 C HN 0.374 nan 8.230 nan 0.000 0.469 257 A N 0.600 123.354 122.820 -0.109 0.000 2.572 257 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 257 A C -2.035 175.331 177.584 -0.363 0.000 1.072 257 A CA -0.459 51.548 52.037 -0.050 0.000 0.691 257 A CB 1.023 20.181 19.000 0.264 0.000 1.291 257 A HN 0.968 nan 8.150 nan 0.000 0.404 258 Y N 0.702 120.929 120.300 -0.121 0.000 2.345 258 Y HA 0.417 4.966 4.550 -0.000 0.000 0.331 258 Y C -0.429 175.312 175.900 -0.266 0.000 0.959 258 Y CA -0.143 57.840 58.100 -0.196 0.000 1.204 258 Y CB 1.371 39.770 38.460 -0.102 0.000 1.135 258 Y HN 0.687 nan 8.280 nan 0.000 0.477 259 Y N 3.086 123.058 120.300 -0.546 0.000 2.320 259 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 259 Y C -0.467 175.273 175.900 -0.268 0.000 1.055 259 Y CA -0.587 57.162 58.100 -0.585 0.000 1.143 259 Y CB 0.994 38.777 38.460 -1.129 0.000 1.193 259 Y HN 0.488 nan 8.280 nan 0.000 0.477 260 T N 6.847 121.408 114.554 0.010 0.000 2.833 260 T HA 0.105 4.455 4.350 -0.000 0.000 0.297 260 T C -0.571 174.024 174.700 -0.175 0.000 1.015 260 T CA -0.858 61.136 62.100 -0.177 0.000 0.963 260 T CB 0.459 69.299 68.868 -0.045 0.000 0.955 260 T HN 0.735 nan 8.240 nan 0.000 0.449 261 D N 2.680 122.791 120.400 -0.481 0.000 2.447 261 D HA 0.359 4.999 4.640 -0.000 0.000 0.265 261 D C 1.527 177.799 176.300 -0.048 0.000 1.250 261 D CA -0.540 53.318 54.000 -0.237 0.000 1.046 261 D CB 0.861 41.430 40.800 -0.385 0.000 1.095 261 D HN 0.388 nan 8.370 nan 0.000 0.555 262 A N 0.121 122.953 122.820 0.019 0.000 1.851 262 A HA -0.282 4.037 4.320 -0.000 0.000 0.216 262 A C 2.288 179.867 177.584 -0.008 0.000 1.195 262 A CA 2.398 54.448 52.037 0.021 0.000 0.622 262 A CB -1.131 17.892 19.000 0.038 0.000 0.831 262 A HN 0.732 nan 8.150 nan 0.000 0.444 263 Q N -1.850 117.937 119.800 -0.022 0.000 2.173 263 Q HA -0.041 4.299 4.340 -0.000 0.000 0.208 263 Q C 1.523 177.502 176.000 -0.035 0.000 0.989 263 Q CA 1.460 57.247 55.803 -0.027 0.000 0.872 263 Q CB -0.287 28.430 28.738 -0.034 0.000 0.909 263 Q HN 0.978 nan 8.270 nan 0.000 0.420 264 G N 0.172 108.940 108.800 -0.054 0.000 2.624 264 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.190 264 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.190 264 G C -0.146 174.710 174.900 -0.073 0.000 1.008 264 G CA -0.123 44.946 45.100 -0.051 0.000 0.731 264 G HN 0.323 nan 8.290 nan 0.000 0.478 265 N N 0.846 119.489 118.700 -0.095 0.000 2.513 265 N HA 0.529 5.269 4.740 -0.000 0.000 0.274 265 N C -0.735 174.673 175.510 -0.170 0.000 1.189 265 N CA 0.543 53.529 53.050 -0.108 0.000 0.975 265 N CB 1.742 40.173 38.487 -0.093 0.000 1.157 265 N HN 0.189 nan 8.380 nan 0.000 0.465 266 T N -0.660 113.810 114.554 -0.141 0.000 2.841 266 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 266 T C -0.145 174.480 174.700 -0.125 0.000 1.000 266 T CA -0.716 61.283 62.100 -0.168 0.000 0.977 266 T CB 0.567 69.380 68.868 -0.091 0.000 0.979 266 T HN 0.476 nan 8.240 nan 0.000 0.446 267 V N 2.231 122.037 119.914 -0.181 0.000 3.284 267 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 267 V C -0.519 175.511 176.094 -0.106 0.000 1.190 267 V CA -1.167 61.071 62.300 -0.105 0.000 1.038 267 V CB 1.629 33.397 31.823 -0.093 0.000 1.198 267 V HN 0.983 nan 8.190 nan 0.000 0.465 268 K N 0.964 121.307 120.400 -0.095 0.000 2.559 268 K HA 0.335 4.654 4.320 -0.000 0.000 0.249 268 K C -1.317 175.231 176.600 -0.086 0.000 0.958 268 K CA -0.511 55.638 56.287 -0.231 0.000 0.901 268 K CB 0.875 33.256 32.500 -0.198 0.000 1.124 268 K HN 0.738 nan 8.250 nan 0.000 0.437 269 W N 2.008 123.224 121.300 -0.140 0.000 2.181 269 W HA 0.239 4.899 4.660 -0.000 0.000 0.335 269 W C 0.496 176.940 176.519 -0.125 0.000 1.310 269 W CA -0.478 56.816 57.345 -0.084 0.000 1.226 269 W CB 1.203 30.635 29.460 -0.047 0.000 1.155 269 W HN 0.579 nan 8.180 nan 0.000 0.565 270 S N 1.730 117.527 115.700 0.163 0.000 2.533 270 S HA 0.552 5.021 4.470 -0.000 0.000 0.271 270 S C -1.409 173.220 174.600 0.049 0.000 1.143 270 S CA -0.611 57.626 58.200 0.062 0.000 0.891 270 S CB 1.744 64.957 63.200 0.023 0.000 1.105 270 S HN 0.469 nan 8.310 nan 0.000 0.468 271 E N 1.120 121.347 120.200 0.046 0.000 2.372 271 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 271 E C -1.810 174.834 176.600 0.074 0.000 0.946 271 E CA -0.503 55.930 56.400 0.056 0.000 0.769 271 E CB 1.813 31.542 29.700 0.048 0.000 1.230 271 E HN 0.528 nan 8.360 nan 0.000 0.442 272 Q N 2.735 122.584 119.800 0.081 0.000 2.266 272 Q HA 0.582 4.921 4.340 -0.000 0.000 0.261 272 Q C -1.626 174.480 176.000 0.177 0.000 0.985 272 Q CA -0.566 55.260 55.803 0.040 0.000 0.873 272 Q CB 0.920 29.660 28.738 0.004 0.000 1.306 272 Q HN 0.458 nan 8.270 nan 0.000 0.447 273 F N -0.451 119.558 119.950 0.099 0.000 2.603 273 F HA 0.629 5.156 4.527 -0.000 0.000 0.317 273 F C 0.986 176.853 175.800 0.112 0.000 1.066 273 F CA -0.451 57.653 58.000 0.173 0.000 0.941 273 F CB 0.784 39.989 39.000 0.342 0.000 1.291 273 F HN 0.587 nan 8.300 nan 0.000 0.472 274 T N -0.678 114.161 114.554 0.474 0.000 2.545 274 T HA 0.120 4.470 4.350 -0.000 0.000 0.261 274 T C 0.629 175.560 174.700 0.385 0.000 1.097 274 T CA 1.283 63.536 62.100 0.256 0.000 1.189 274 T CB -0.808 68.105 68.868 0.074 0.000 0.863 274 T HN 1.156 nan 8.240 nan 0.000 0.405 275 S N -0.058 115.933 115.700 0.485 0.000 2.552 275 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 275 S C 0.285 174.932 174.600 0.077 0.000 1.150 275 S CA -0.538 57.937 58.200 0.458 0.000 0.849 275 S CB 1.726 65.072 63.200 0.242 0.000 1.113 275 S HN 0.431 nan 8.310 nan 0.000 0.458 276 E N 1.136 121.287 120.200 -0.082 0.000 2.023 276 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 276 E C 1.008 177.487 176.600 -0.201 0.000 1.003 276 E CA 1.713 57.876 56.400 -0.395 0.000 0.809 276 E CB -0.600 28.876 29.700 -0.372 0.000 0.755 276 E HN 0.632 nan 8.360 nan 0.000 0.449 277 F N 1.842 121.771 119.950 -0.034 0.000 2.184 277 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 277 F C 2.568 178.248 175.800 -0.200 0.000 1.076 277 F CA 1.637 59.579 58.000 -0.097 0.000 1.295 277 F CB -1.197 37.688 39.000 -0.192 0.000 1.026 277 F HN -0.007 nan 8.300 nan 0.000 0.494 278 T N -1.096 113.391 114.554 -0.111 0.000 2.665 278 T HA -0.271 4.078 4.350 -0.000 0.000 0.268 278 T C 1.601 176.125 174.700 -0.294 0.000 1.035 278 T CA 1.823 63.750 62.100 -0.289 0.000 1.151 278 T CB -0.749 67.858 68.868 -0.436 0.000 0.862 278 T HN 0.248 nan 8.240 nan 0.000 0.438 279 Y N 1.305 121.558 120.300 -0.079 0.000 2.403 279 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 279 Y C 2.511 178.366 175.900 -0.076 0.000 1.143 279 Y CA 0.591 58.666 58.100 -0.042 0.000 1.257 279 Y CB -0.299 38.147 38.460 -0.024 0.000 0.984 279 Y HN 0.358 nan 8.280 nan 0.000 0.550 280 E N 0.294 120.512 120.200 0.030 0.000 2.102 280 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 280 E C 1.944 178.447 176.600 -0.161 0.000 0.971 280 E CA 0.699 57.016 56.400 -0.138 0.000 0.821 280 E CB -0.093 29.678 29.700 0.120 0.000 0.777 280 E HN 0.436 nan 8.360 nan 0.000 0.460 281 I N 2.388 122.897 120.570 -0.102 0.000 2.133 281 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 281 I C 2.081 178.151 176.117 -0.079 0.000 1.074 281 I CA 1.558 62.792 61.300 -0.110 0.000 1.342 281 I CB -0.585 37.242 38.000 -0.289 0.000 1.053 281 I HN 0.183 nan 8.210 nan 0.000 0.404 282 N N 0.073 118.709 118.700 -0.107 0.000 2.550 282 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 282 N C 1.517 176.973 175.510 -0.090 0.000 1.110 282 N CA 1.140 54.139 53.050 -0.087 0.000 0.912 282 N CB -0.683 37.750 38.487 -0.090 0.000 0.968 282 N HN 0.532 nan 8.380 nan 0.000 0.448 283 H N -0.211 118.735 119.070 -0.206 0.000 2.329 283 H HA 0.164 4.720 4.556 -0.000 0.000 0.306 283 H C 1.570 176.757 175.328 -0.235 0.000 1.062 283 H CA 1.419 57.316 56.048 -0.253 0.000 1.364 283 H CB -0.185 29.222 29.762 -0.591 0.000 1.409 283 H HN -0.019 nan 8.280 nan 0.000 0.519 284 V N 1.532 121.330 119.914 -0.194 0.000 2.332 284 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 284 V C 2.057 177.944 176.094 -0.346 0.000 1.055 284 V CA 2.024 64.183 62.300 -0.235 0.000 1.038 284 V CB -0.572 31.246 31.823 -0.008 0.000 0.651 284 V HN 0.568 nan 8.190 nan 0.000 0.450 285 N N 0.207 118.797 118.700 -0.185 0.000 2.069 285 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 285 N C 1.930 177.312 175.510 -0.213 0.000 1.031 285 N CA 1.929 54.882 53.050 -0.161 0.000 0.852 285 N CB -0.524 37.925 38.487 -0.064 0.000 1.018 285 N HN 0.702 nan 8.380 nan 0.000 0.423 286 Q N 0.456 120.121 119.800 -0.224 0.000 2.135 286 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 286 Q C 1.842 177.693 176.000 -0.249 0.000 0.981 286 Q CA 1.515 57.192 55.803 -0.210 0.000 0.856 286 Q CB -0.143 28.470 28.738 -0.209 0.000 0.902 286 Q HN 0.369 nan 8.270 nan 0.000 0.425 287 C N 0.178 119.256 119.300 -0.369 0.000 2.440 287 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 287 C C 2.555 177.357 174.990 -0.313 0.000 1.295 287 C CA 0.398 59.215 59.018 -0.335 0.000 1.738 287 C CB -0.921 26.561 27.740 -0.430 0.000 1.987 287 C HN 0.555 nan 8.230 nan 0.000 0.492 288 L N 0.145 121.129 121.223 -0.398 0.000 2.141 288 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 288 L C 2.833 179.601 176.870 -0.170 0.000 1.094 288 L CA 1.097 55.758 54.840 -0.299 0.000 0.763 288 L CB -0.658 41.209 42.059 -0.319 0.000 0.908 288 L HN 0.323 nan 8.230 nan 0.000 0.437 289 Q N -0.002 119.704 119.800 -0.156 0.000 2.119 289 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 289 Q C 1.070 177.024 176.000 -0.078 0.000 0.972 289 Q CA 1.262 57.004 55.803 -0.102 0.000 0.847 289 Q CB -0.217 28.465 28.738 -0.094 0.000 0.903 289 Q HN 0.477 nan 8.270 nan 0.000 0.433 290 D N 0.593 120.943 120.400 -0.084 0.000 2.325 290 D HA -0.000 4.640 4.640 -0.000 0.000 0.234 290 D C 0.005 176.286 176.300 -0.031 0.000 1.122 290 D CA -0.004 53.966 54.000 -0.050 0.000 0.850 290 D CB 0.172 40.944 40.800 -0.046 0.000 0.921 290 D HN 0.001 nan 8.370 nan 0.000 0.513 291 K N 0.847 121.223 120.400 -0.040 0.000 3.012 291 K HA -0.211 4.108 4.320 -0.000 0.000 0.259 291 K C 0.109 176.725 176.600 0.027 0.000 0.989 291 K CA 0.699 56.978 56.287 -0.013 0.000 0.728 291 K CB -1.591 30.907 32.500 -0.004 0.000 1.260 291 K HN 0.459 nan 8.250 nan 0.000 0.480 292 K N -0.222 120.205 120.400 0.044 0.000 2.095 292 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 292 K C 1.097 177.854 176.600 0.262 0.000 0.977 292 K CA -0.830 55.531 56.287 0.122 0.000 0.900 292 K CB 1.062 33.635 32.500 0.121 0.000 1.060 292 K HN -0.053 nan 8.250 nan 0.000 0.449 293 L N 0.068 121.435 121.223 0.239 0.000 2.567 293 L HA 0.099 4.439 4.340 -0.000 0.000 0.225 293 L C 0.474 177.435 176.870 0.150 0.000 1.119 293 L CA 0.285 55.268 54.840 0.238 0.000 0.871 293 L CB 0.392 42.524 42.059 0.121 0.000 1.036 293 L HN 0.793 nan 8.230 nan 0.000 0.459 294 T N -1.763 112.936 114.554 0.242 0.000 2.792 294 T HA 0.239 4.588 4.350 -0.000 0.000 0.303 294 T C -1.061 173.850 174.700 0.352 0.000 1.310 294 T CA -0.334 61.841 62.100 0.126 0.000 1.007 294 T CB 2.298 71.232 68.868 0.110 0.000 1.335 294 T HN -0.102 nan 8.240 nan 0.000 0.504 295 S N 1.619 117.526 115.700 0.345 0.000 2.541 295 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 295 S C -1.454 173.322 174.600 0.293 0.000 1.196 295 S CA -1.671 56.789 58.200 0.434 0.000 1.062 295 S CB 1.180 64.733 63.200 0.589 0.000 1.009 295 S HN 0.565 nan 8.310 nan 0.000 0.502 296 P HA 0.034 nan 4.420 nan 0.000 0.230 296 P C 0.282 177.688 177.300 0.177 0.000 1.158 296 P CA 0.405 63.627 63.100 0.202 0.000 0.769 296 P CB 0.032 31.852 31.700 0.200 0.000 0.807 300 K N 0.540 120.800 120.400 -0.235 0.000 2.044 300 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 300 K C 1.544 177.771 176.600 -0.622 0.000 1.049 300 K CA 2.438 58.256 56.287 -0.782 0.000 0.927 300 K CB -0.321 31.675 32.500 -0.840 0.000 0.713 300 K HN 0.630 nan 8.250 nan 0.000 0.443 301 E N 1.129 121.122 120.200 -0.344 0.000 2.021 301 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 301 E C 1.882 178.365 176.600 -0.195 0.000 1.015 301 E CA 1.391 57.650 56.400 -0.236 0.000 0.824 301 E CB -0.529 29.089 29.700 -0.138 0.000 0.762 301 E HN 0.245 nan 8.360 nan 0.000 0.454 302 L N 0.729 121.866 121.223 -0.142 0.000 2.013 302 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 302 L C 2.100 178.902 176.870 -0.112 0.000 1.073 302 L CA 2.208 56.991 54.840 -0.094 0.000 0.753 302 L CB -1.107 40.917 42.059 -0.058 0.000 0.890 302 L HN 0.170 nan 8.230 nan 0.000 0.432 303 T N -0.246 114.203 114.554 -0.176 0.000 2.746 303 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 303 T C 1.974 176.550 174.700 -0.206 0.000 1.039 303 T CA 1.908 63.882 62.100 -0.209 0.000 1.142 303 T CB -0.274 68.373 68.868 -0.368 0.000 0.866 303 T HN 0.335 nan 8.240 nan 0.000 0.444 304 I N 1.093 121.499 120.570 -0.273 0.000 2.315 304 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 304 I C 2.853 178.910 176.117 -0.100 0.000 1.117 304 I CA 0.923 62.114 61.300 -0.183 0.000 1.404 304 I CB -0.415 37.439 38.000 -0.243 0.000 1.071 304 I HN 0.181 nan 8.210 nan 0.000 0.419 305 A N 0.567 123.324 122.820 -0.105 0.000 1.902 305 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 305 A C 2.383 179.948 177.584 -0.031 0.000 1.181 305 A CA 2.399 54.396 52.037 -0.067 0.000 0.623 305 A CB -1.105 17.855 19.000 -0.067 0.000 0.818 305 A HN 0.379 nan 8.150 nan 0.000 0.443 306 T N -0.220 114.327 114.554 -0.011 0.000 2.720 306 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 306 T C 1.854 176.593 174.700 0.065 0.000 1.037 306 T CA 1.614 63.737 62.100 0.039 0.000 1.144 306 T CB -0.481 68.428 68.868 0.069 0.000 0.864 306 T HN 0.157 nan 8.240 nan 0.000 0.444 307 V N 1.507 121.461 119.914 0.066 0.000 2.343 307 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 307 V C 2.482 178.606 176.094 0.051 0.000 1.051 307 V CA 1.539 63.899 62.300 0.100 0.000 1.036 307 V CB -0.504 31.398 31.823 0.132 0.000 0.654 307 V HN 0.484 nan 8.190 nan 0.000 0.451 308 K N -0.151 120.252 120.400 0.006 0.000 2.063 308 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 308 K C 2.033 178.592 176.600 -0.069 0.000 1.048 308 K CA 1.784 58.049 56.287 -0.037 0.000 0.928 308 K CB -0.347 32.119 32.500 -0.057 0.000 0.713 308 K HN 0.406 nan 8.250 nan 0.000 0.442 309 I N 0.461 121.005 120.570 -0.045 0.000 2.163 309 I HA -0.260 3.909 4.170 -0.000 0.000 0.240 309 I C 2.307 178.431 176.117 0.013 0.000 1.081 309 I CA 0.907 62.175 61.300 -0.054 0.000 1.353 309 I CB -0.338 37.681 38.000 0.030 0.000 1.054 309 I HN -0.071 nan 8.210 nan 0.000 0.407 310 V N 0.934 120.900 119.914 0.086 0.000 2.219 310 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 310 V C 2.531 178.651 176.094 0.044 0.000 1.053 310 V CA 1.968 64.337 62.300 0.115 0.000 1.009 310 V CB -0.688 31.218 31.823 0.140 0.000 0.636 310 V HN 0.418 nan 8.190 nan 0.000 0.445 311 E N 0.599 120.830 120.200 0.052 0.000 2.160 311 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 311 E C 2.473 178.985 176.600 -0.147 0.000 0.991 311 E CA 1.590 58.014 56.400 0.040 0.000 0.810 311 E CB -0.663 29.066 29.700 0.048 0.000 0.742 311 E HN 0.779 nan 8.360 nan 0.000 0.466 312 S N 0.292 115.839 115.700 -0.254 0.000 2.383 312 S HA -0.167 4.302 4.470 -0.000 0.000 0.229 312 S C 1.972 176.160 174.600 -0.686 0.000 1.030 312 S CA 0.895 58.838 58.200 -0.428 0.000 1.002 312 S CB -0.562 62.343 63.200 -0.492 0.000 0.829 312 S HN 0.135 nan 8.310 nan 0.000 0.467 313 F N 0.511 120.007 119.950 -0.756 0.000 2.259 313 F HA 0.162 4.688 4.527 -0.000 0.000 0.298 313 F C 2.160 176.739 175.800 -2.034 0.000 1.088 313 F CA 0.715 57.829 58.000 -1.477 0.000 1.358 313 F CB -0.711 37.233 39.000 -1.759 0.000 1.040 313 F HN 0.175 nan 8.300 nan 0.000 0.505 314 Y N -0.198 119.473 120.300 -1.048 0.000 2.314 314 Y HA -0.199 4.351 4.550 -0.000 0.000 0.293 314 Y C 2.540 178.037 175.900 -0.671 0.000 1.129 314 Y CA 1.292 58.805 58.100 -0.979 0.000 1.201 314 Y CB -0.743 37.418 38.460 -0.498 0.000 0.999 314 Y HN 0.057 nan 8.280 nan 0.000 0.541 315 Q N 1.028 120.629 119.800 -0.332 0.000 2.079 315 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 315 Q C 1.995 177.869 176.000 -0.210 0.000 0.974 315 Q CA 2.099 57.792 55.803 -0.183 0.000 0.840 315 Q CB -0.407 28.232 28.738 -0.166 0.000 0.898 315 Q HN 0.558 nan 8.270 nan 0.000 0.430 316 E N -1.184 118.786 120.200 -0.383 0.000 2.072 316 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 316 E C 1.343 177.889 176.600 -0.090 0.000 0.985 316 E CA 1.265 57.501 56.400 -0.274 0.000 0.801 316 E CB -0.139 29.321 29.700 -0.401 0.000 0.750 316 E HN 0.484 nan 8.360 nan 0.000 0.452 317 W N -0.002 121.127 121.300 -0.286 0.000 2.423 317 W HA -0.100 4.559 4.660 -0.000 0.000 0.321 317 W C 2.165 178.725 176.519 0.067 0.000 1.180 317 W CA 0.326 57.490 57.345 -0.302 0.000 1.322 317 W CB -1.525 27.284 29.460 -1.085 0.000 1.174 317 W HN 0.131 nan 8.180 nan 0.000 0.470 318 F N 0.636 120.743 119.950 0.262 0.000 2.037 318 F HA -0.066 4.461 4.527 -0.000 0.000 0.291 318 F C 1.492 177.388 175.800 0.161 0.000 1.137 318 F CA 0.039 58.175 58.000 0.227 0.000 1.178 318 F CB -1.909 37.224 39.000 0.221 0.000 0.995 318 F HN -0.260 nan 8.300 nan 0.000 0.472 319 D N 0.000 120.580 120.400 0.299 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 319 D CA 0.000 54.102 54.000 0.170 0.000 0.868 319 D CB 0.000 40.860 40.800 0.101 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683