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 2zu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGLRKMAQPS GFVEKCVVRV CYGNTVLNGL WLGDIVYCPR HVIASNTTSA DATA SEQUENCE IDYDHEYSIM RLHNFSIISG TAFLGVVGAT MHGVTLKIKV SQTNMHTPRH DATA SEQUENCE SFRTLKSGEG FNILACYDGC AQGVFGVNMR TNWTIRGSFI NGACGSPGYN DATA SEQUENCE LKNGEVEFVY MHQIELGSGS HVGSSFDGVM YGGFEDQPNL QVESANQMLT DATA SEQUENCE VNVVAFLYAA ILNGCTWWLK GEKLFVEHYN EWAQANGFTA MNGEDAFSIL DATA SEQUENCE AAKTGVCVER LLHAIQVLNN GFGGKQILGY SSLNDEFSIN EVVKQMFGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 G N -1.325 107.461 108.800 -0.024 0.000 2.662 2 G HA2 0.473 4.503 3.960 0.116 0.000 0.686 2 G HA3 0.473 4.503 3.960 0.116 0.000 0.686 2 G C -1.100 173.778 174.900 -0.037 0.000 1.271 2 G CA -0.249 44.843 45.100 -0.014 0.000 0.816 2 G HN 2.021 nan 8.290 nan 0.000 0.608 3 L N 0.995 122.201 121.223 -0.029 0.000 2.541 3 L HA 0.644 5.054 4.340 0.116 0.000 0.266 3 L C -0.776 176.117 176.870 0.037 0.000 0.966 3 L CA -0.827 53.961 54.840 -0.087 0.000 0.871 3 L CB 1.457 43.355 42.059 -0.267 0.000 1.232 3 L HN 0.762 nan 8.230 nan 0.000 0.408 4 R N 2.841 123.441 120.500 0.167 0.000 2.686 4 R HA 0.376 4.786 4.340 0.116 0.000 0.286 4 R C -0.818 175.747 176.300 0.440 0.000 0.969 4 R CA -1.087 55.190 56.100 0.296 0.000 0.898 4 R CB 2.243 32.641 30.300 0.163 0.000 1.183 4 R HN 0.414 nan 8.270 nan 0.000 0.456 5 K N 3.082 123.730 120.400 0.412 0.000 2.378 5 K HA 0.204 4.593 4.320 0.116 0.000 0.288 5 K C -0.402 176.250 176.600 0.088 0.000 1.057 5 K CA 0.674 57.041 56.287 0.133 0.000 0.971 5 K CB 0.263 32.717 32.500 -0.077 0.000 0.975 5 K HN 0.510 nan 8.250 nan 0.000 0.475 6 M N 2.669 122.308 119.600 0.066 0.000 2.716 6 M HA 0.605 5.155 4.480 0.116 0.000 0.307 6 M C -0.666 175.632 176.300 -0.002 0.000 1.223 6 M CA -1.231 54.096 55.300 0.045 0.000 0.871 6 M CB 2.362 34.999 32.600 0.063 0.000 1.739 6 M HN 0.686 nan 8.290 nan 0.000 0.475 7 A N 1.092 123.913 122.820 0.002 0.000 2.356 7 A HA 0.625 5.014 4.320 0.116 0.000 0.323 7 A C -0.977 176.614 177.584 0.012 0.000 1.119 7 A CA -0.700 51.314 52.037 -0.037 0.000 0.790 7 A CB 1.143 20.123 19.000 -0.032 0.000 1.273 7 A HN 0.810 nan 8.150 nan 0.000 0.452 8 Q N 0.877 120.686 119.800 0.014 0.000 2.354 8 Q HA 0.299 4.709 4.340 0.116 0.000 0.244 8 Q C -2.211 173.899 176.000 0.182 0.000 0.969 8 Q CA -1.509 54.355 55.803 0.102 0.000 0.885 8 Q CB 0.132 28.950 28.738 0.133 0.000 1.241 8 Q HN 0.447 nan 8.270 nan 0.000 0.461 9 P HA -0.107 nan 4.420 nan 0.000 0.265 9 P C -0.120 177.256 177.300 0.126 0.000 1.187 9 P CA 0.501 63.665 63.100 0.106 0.000 0.766 9 P CB 0.562 32.293 31.700 0.053 0.000 0.820 10 S N 0.773 116.509 115.700 0.060 0.000 2.556 10 S HA 0.081 4.620 4.470 0.116 0.000 0.216 10 S C 2.050 176.574 174.600 -0.127 0.000 0.970 10 S CA 0.312 58.496 58.200 -0.027 0.000 0.912 10 S CB -0.736 62.499 63.200 0.057 0.000 0.790 10 S HN 0.498 nan 8.310 nan 0.000 0.504 11 G N 1.991 110.693 108.800 -0.164 0.000 2.574 11 G HA2 -0.236 3.794 3.960 0.116 0.000 0.220 11 G HA3 -0.236 3.794 3.960 0.116 0.000 0.220 11 G C 0.948 175.664 174.900 -0.307 0.000 1.173 11 G CA 1.182 46.111 45.100 -0.285 0.000 0.772 11 G HN 0.558 nan 8.290 nan 0.000 0.585 12 F N 0.200 120.074 119.950 -0.127 0.000 2.365 12 F HA 0.060 4.656 4.527 0.115 0.000 0.300 12 F C 2.660 178.384 175.800 -0.127 0.000 1.090 12 F CA 0.422 58.349 58.000 -0.121 0.000 1.408 12 F CB -0.156 38.767 39.000 -0.128 0.000 1.060 12 F HN 0.016 nan 8.300 nan 0.000 0.534 13 V N -0.754 119.132 119.914 -0.046 0.000 2.599 13 V HA -0.123 4.067 4.120 0.116 0.000 0.245 13 V C 1.957 178.049 176.094 -0.003 0.000 1.046 13 V CA 1.070 63.346 62.300 -0.039 0.000 1.065 13 V CB -0.473 31.187 31.823 -0.271 0.000 0.703 13 V HN 0.216 nan 8.190 nan 0.000 0.464 14 E N 0.348 120.523 120.200 -0.041 0.000 2.097 14 E HA -0.239 4.181 4.350 0.116 0.000 0.196 14 E C 1.982 178.576 176.600 -0.010 0.000 1.000 14 E CA 1.053 57.444 56.400 -0.016 0.000 0.804 14 E CB -0.142 29.534 29.700 -0.041 0.000 0.740 14 E HN 0.383 nan 8.360 nan 0.000 0.454 15 K N 0.013 120.386 120.400 -0.046 0.000 2.442 15 K HA -0.050 4.339 4.320 0.116 0.000 0.198 15 K C 1.547 178.159 176.600 0.020 0.000 1.042 15 K CA 0.543 56.792 56.287 -0.064 0.000 0.958 15 K CB -0.046 32.350 32.500 -0.173 0.000 0.766 15 K HN 0.260 nan 8.250 nan 0.000 0.474 16 C N 0.588 119.913 119.300 0.041 0.000 2.926 16 C HA 0.188 4.718 4.460 0.116 0.000 0.272 16 C C 0.877 175.951 174.990 0.140 0.000 1.249 16 C CA -0.620 58.438 59.018 0.067 0.000 1.691 16 C CB -0.136 27.595 27.740 -0.016 0.000 1.983 16 C HN -0.081 nan 8.230 nan 0.000 0.615 17 V N 2.989 122.974 119.914 0.118 0.000 2.555 17 V HA 0.454 4.644 4.120 0.116 0.000 0.286 17 V C 0.222 176.396 176.094 0.133 0.000 1.044 17 V CA 0.267 62.639 62.300 0.120 0.000 1.026 17 V CB 0.729 32.608 31.823 0.094 0.000 0.981 17 V HN 0.325 nan 8.190 nan 0.000 0.480 18 V N 2.685 122.667 119.914 0.114 0.000 3.141 18 V HA 0.690 4.880 4.120 0.116 0.000 0.312 18 V C -0.395 175.720 176.094 0.035 0.000 1.157 18 V CA -1.300 61.038 62.300 0.064 0.000 1.041 18 V CB 2.049 33.883 31.823 0.017 0.000 1.071 18 V HN 0.799 nan 8.190 nan 0.000 0.441 19 R N 0.924 121.427 120.500 0.006 0.000 2.312 19 R HA 0.747 5.157 4.340 0.116 0.000 0.311 19 R C -1.627 174.688 176.300 0.026 0.000 1.004 19 R CA -0.410 55.703 56.100 0.021 0.000 0.902 19 R CB 1.693 32.000 30.300 0.011 0.000 1.073 19 R HN 0.744 nan 8.270 nan 0.000 0.457 20 V N 5.159 125.108 119.914 0.057 0.000 2.378 20 V HA 0.317 4.506 4.120 0.116 0.000 0.288 20 V C -0.480 175.705 176.094 0.151 0.000 1.016 20 V CA -0.725 61.636 62.300 0.103 0.000 0.840 20 V CB 1.377 33.255 31.823 0.093 0.000 0.994 20 V HN 0.852 nan 8.190 nan 0.000 0.431 21 C N 4.961 124.375 119.300 0.190 0.000 2.382 21 C HA 0.720 5.250 4.460 0.116 0.000 0.327 21 C C -0.553 174.549 174.990 0.188 0.000 1.250 21 C CA -1.065 58.049 59.018 0.159 0.000 1.707 21 C CB 0.550 28.357 27.740 0.112 0.000 2.272 21 C HN 0.837 nan 8.230 nan 0.000 0.506 22 Y N 1.847 122.126 120.300 -0.035 0.000 2.330 22 Y HA 0.548 5.168 4.550 0.116 0.000 0.324 22 Y C 0.581 176.378 175.900 -0.171 0.000 1.093 22 Y CA 1.114 59.080 58.100 -0.225 0.000 1.103 22 Y CB 1.058 39.259 38.460 -0.432 0.000 1.183 22 Y HN 1.161 nan 8.280 nan 0.000 0.433 23 G N 4.889 113.358 108.800 -0.552 0.000 2.622 23 G HA2 -0.449 3.580 3.960 0.116 0.000 0.307 23 G HA3 -0.449 3.580 3.960 0.116 0.000 0.307 23 G C 0.309 175.147 174.900 -0.104 0.000 1.226 23 G CA 0.830 45.743 45.100 -0.312 0.000 0.997 23 G HN 1.236 nan 8.290 nan 0.000 0.551 24 N N 0.986 119.670 118.700 -0.026 0.000 2.327 24 N HA 0.368 5.178 4.740 0.116 0.000 0.231 24 N C 0.137 175.674 175.510 0.044 0.000 1.130 24 N CA 0.964 54.018 53.050 0.007 0.000 0.845 24 N CB 0.481 38.974 38.487 0.010 0.000 1.073 24 N HN 0.633 nan 8.380 nan 0.000 0.496 25 T N -0.556 114.037 114.554 0.064 0.000 2.900 25 T HA 0.578 4.998 4.350 0.116 0.000 0.295 25 T C -1.039 173.716 174.700 0.093 0.000 1.044 25 T CA -0.596 61.559 62.100 0.090 0.000 0.995 25 T CB 2.378 71.316 68.868 0.116 0.000 1.072 25 T HN -0.136 nan 8.240 nan 0.000 0.473 26 V N 4.075 124.044 119.914 0.092 0.000 2.686 26 V HA 0.753 4.942 4.120 0.116 0.000 0.306 26 V C -1.073 175.072 176.094 0.085 0.000 1.065 26 V CA -0.823 61.531 62.300 0.091 0.000 0.894 26 V CB 1.373 33.247 31.823 0.086 0.000 1.004 26 V HN 0.825 nan 8.190 nan 0.000 0.424 27 L N 2.381 123.646 121.223 0.068 0.000 2.656 27 L HA 0.767 5.177 4.340 0.116 0.000 0.252 27 L C -0.691 176.199 176.870 0.034 0.000 1.129 27 L CA -0.829 54.037 54.840 0.043 0.000 0.962 27 L CB 1.289 43.349 42.059 0.003 0.000 1.565 27 L HN 0.381 nan 8.230 nan 0.000 0.389 28 N N -0.498 118.209 118.700 0.013 0.000 2.492 28 N HA 0.740 5.550 4.740 0.116 0.000 0.289 28 N C -0.609 174.924 175.510 0.039 0.000 1.133 28 N CA 0.036 53.102 53.050 0.027 0.000 0.961 28 N CB 1.929 40.426 38.487 0.018 0.000 1.186 28 N HN 1.011 nan 8.380 nan 0.000 0.493 29 G N -0.078 108.760 108.800 0.064 0.000 2.605 29 G HA2 0.557 4.587 3.960 0.116 0.000 0.296 29 G HA3 0.557 4.587 3.960 0.116 0.000 0.296 29 G C -1.457 173.528 174.900 0.143 0.000 1.304 29 G CA -0.485 44.670 45.100 0.092 0.000 0.941 29 G HN 0.360 nan 8.290 nan 0.000 0.475 30 L N 1.041 122.390 121.223 0.210 0.000 2.319 30 L HA 0.451 4.861 4.340 0.116 0.000 0.281 30 L C -1.405 175.624 176.870 0.266 0.000 1.005 30 L CA -0.827 54.116 54.840 0.173 0.000 0.828 30 L CB 1.571 43.682 42.059 0.086 0.000 1.227 30 L HN 0.667 nan 8.230 nan 0.000 0.415 31 W N 7.937 129.234 121.300 -0.005 0.000 2.291 31 W HA 0.543 5.273 4.660 0.116 0.000 0.312 31 W C -1.693 174.807 176.519 -0.031 0.000 1.061 31 W CA -1.068 56.278 57.345 0.001 0.000 1.296 31 W CB 0.578 30.038 29.460 -0.001 0.000 1.223 31 W HN 0.253 nan 8.180 nan 0.000 0.421 32 L N 7.873 129.183 121.223 0.145 0.000 2.406 32 L HA 0.651 5.061 4.340 0.116 0.000 0.272 32 L C 0.982 177.878 176.870 0.043 0.000 0.980 32 L CA -0.337 54.454 54.840 -0.081 0.000 0.831 32 L CB 1.516 43.472 42.059 -0.172 0.000 1.253 32 L HN 0.776 nan 8.230 nan 0.000 0.406 33 G N 3.094 111.849 108.800 -0.075 0.000 2.561 33 G HA2 -0.344 3.686 3.960 0.116 0.000 0.289 33 G HA3 -0.344 3.686 3.960 0.116 0.000 0.289 33 G C 0.162 175.129 174.900 0.112 0.000 1.169 33 G CA 0.555 45.669 45.100 0.023 0.000 0.980 33 G HN 0.913 nan 8.290 nan 0.000 0.550 34 D N 0.528 121.035 120.400 0.180 0.000 2.559 34 D HA 0.421 5.131 4.640 0.116 0.000 0.234 34 D C 0.567 176.973 176.300 0.176 0.000 1.226 34 D CA -0.118 54.032 54.000 0.250 0.000 0.830 34 D CB -0.193 40.694 40.800 0.144 0.000 1.028 34 D HN 0.657 nan 8.370 nan 0.000 0.492 35 I N 0.079 120.760 120.570 0.186 0.000 2.545 35 I HA 0.348 4.587 4.170 0.116 0.000 0.292 35 I C -0.726 175.395 176.117 0.006 0.000 1.040 35 I CA -1.362 59.916 61.300 -0.037 0.000 1.068 35 I CB 2.748 40.598 38.000 -0.250 0.000 1.251 35 I HN -0.283 nan 8.210 nan 0.000 0.424 36 V N 6.184 125.990 119.914 -0.179 0.000 2.384 36 V HA 0.364 4.554 4.120 0.116 0.000 0.287 36 V C -0.955 175.018 176.094 -0.201 0.000 1.020 36 V CA -0.581 61.667 62.300 -0.088 0.000 0.850 36 V CB 1.289 33.008 31.823 -0.173 0.000 0.987 36 V HN 0.394 nan 8.190 nan 0.000 0.436 37 Y N 3.924 124.254 120.300 0.049 0.000 2.342 37 Y HA 0.708 5.328 4.550 0.117 0.000 0.334 37 Y C 0.508 176.431 175.900 0.038 0.000 1.067 37 Y CA -0.574 57.566 58.100 0.066 0.000 1.128 37 Y CB 1.682 40.284 38.460 0.235 0.000 1.200 37 Y HN 0.890 nan 8.280 nan 0.000 0.464 38 C N 1.371 120.730 119.300 0.099 0.000 3.306 38 C HA 0.668 5.198 4.460 0.116 0.000 0.335 38 C C -3.121 171.818 174.990 -0.085 0.000 1.382 38 C CA -2.599 56.420 59.018 0.002 0.000 1.254 38 C CB 1.625 29.359 27.740 -0.009 0.000 1.555 38 C HN 0.516 nan 8.230 nan 0.000 0.463 39 P HA 0.299 nan 4.420 nan 0.000 0.271 39 P C 0.603 177.760 177.300 -0.238 0.000 1.216 39 P CA -0.073 62.879 63.100 -0.247 0.000 0.771 39 P CB 0.504 31.966 31.700 -0.397 0.000 0.864 40 R N 3.906 124.300 120.500 -0.176 0.000 2.189 40 R HA -0.137 4.273 4.340 0.116 0.000 0.223 40 R C 1.623 177.927 176.300 0.008 0.000 1.092 40 R CA 1.195 57.229 56.100 -0.111 0.000 0.989 40 R CB -0.951 29.228 30.300 -0.200 0.000 0.876 40 R HN 0.602 nan 8.270 nan 0.000 0.457 41 H N 0.084 119.184 119.070 0.050 0.000 2.561 41 H HA 0.013 4.638 4.556 0.116 0.000 0.278 41 H C 1.650 177.037 175.328 0.098 0.000 1.014 41 H CA 0.832 56.996 56.048 0.193 0.000 1.211 41 H CB -0.130 29.740 29.762 0.180 0.000 1.365 41 H HN 0.160 nan 8.280 nan 0.000 0.594 42 V N 2.464 122.304 119.914 -0.124 0.000 2.720 42 V HA -0.185 4.004 4.120 0.116 0.000 0.256 42 V C 2.268 178.337 176.094 -0.042 0.000 1.082 42 V CA 1.544 63.816 62.300 -0.047 0.000 1.101 42 V CB -0.632 31.176 31.823 -0.024 0.000 0.693 42 V HN 0.642 nan 8.190 nan 0.000 0.479 43 I N -1.094 119.384 120.570 -0.152 0.000 3.883 43 I HA 0.441 4.680 4.170 0.116 0.000 0.326 43 I C 1.059 177.102 176.117 -0.125 0.000 1.283 43 I CA 0.238 61.277 61.300 -0.435 0.000 1.161 43 I CB -0.348 37.267 38.000 -0.642 0.000 1.012 43 I HN 0.158 nan 8.210 nan 0.000 0.421 44 A N 2.023 124.860 122.820 0.027 0.000 2.484 44 A HA 0.301 4.690 4.320 0.116 0.000 0.268 44 A C 1.606 179.210 177.584 0.034 0.000 1.114 44 A CA 0.443 52.492 52.037 0.019 0.000 0.780 44 A CB 0.087 19.119 19.000 0.053 0.000 1.061 44 A HN 0.603 nan 8.150 nan 0.000 0.505 45 S N 2.567 118.277 115.700 0.017 0.000 2.355 45 S HA -0.071 4.469 4.470 0.116 0.000 0.222 45 S C 0.810 175.423 174.600 0.021 0.000 1.031 45 S CA 0.982 59.202 58.200 0.033 0.000 0.993 45 S CB -0.209 63.008 63.200 0.028 0.000 0.859 45 S HN 0.766 nan 8.310 nan 0.000 0.453 46 N N 1.181 119.883 118.700 0.003 0.000 2.346 46 N HA 0.257 5.067 4.740 0.116 0.000 0.289 46 N C -0.858 174.640 175.510 -0.019 0.000 1.027 46 N CA 0.082 53.130 53.050 -0.003 0.000 0.864 46 N CB 2.215 40.698 38.487 -0.006 0.000 1.370 46 N HN 0.340 nan 8.380 nan 0.000 0.481 47 T N -0.892 113.657 114.554 -0.010 0.000 3.293 47 T HA 0.076 4.496 4.350 0.116 0.000 0.276 47 T C 1.238 175.927 174.700 -0.017 0.000 1.003 47 T CA -0.001 62.087 62.100 -0.020 0.000 0.916 47 T CB -0.547 68.315 68.868 -0.009 0.000 1.134 47 T HN 0.480 nan 8.240 nan 0.000 0.530 48 T N -0.805 113.739 114.554 -0.016 0.000 3.043 48 T HA 0.235 4.655 4.350 0.116 0.000 0.263 48 T C 1.016 175.706 174.700 -0.016 0.000 1.094 48 T CA 0.553 62.645 62.100 -0.012 0.000 1.127 48 T CB -0.201 68.662 68.868 -0.009 0.000 0.905 48 T HN 0.627 nan 8.240 nan 0.000 0.490 49 S N 0.014 115.699 115.700 -0.026 0.000 2.819 49 S HA 0.765 5.305 4.470 0.116 0.000 0.299 49 S C -0.369 174.206 174.600 -0.042 0.000 1.192 49 S CA -0.793 57.391 58.200 -0.028 0.000 0.847 49 S CB 0.926 64.109 63.200 -0.027 0.000 1.224 49 S HN 0.645 nan 8.310 nan 0.000 0.537 50 A N 0.493 123.289 122.820 -0.039 0.000 2.584 50 A HA 0.411 4.800 4.320 0.116 0.000 0.239 50 A C -0.043 177.485 177.584 -0.093 0.000 1.043 50 A CA 0.059 52.066 52.037 -0.049 0.000 0.756 50 A CB -0.994 17.986 19.000 -0.034 0.000 0.963 50 A HN 0.653 nan 8.150 nan 0.000 0.511 51 I N 2.322 122.801 120.570 -0.152 0.000 2.336 51 I HA 0.157 4.397 4.170 0.116 0.000 0.292 51 I C 0.015 175.940 176.117 -0.320 0.000 0.991 51 I CA -0.361 60.746 61.300 -0.320 0.000 1.227 51 I CB 1.522 39.145 38.000 -0.628 0.000 1.366 51 I HN 0.612 nan 8.210 nan 0.000 0.466 52 D N 6.300 126.576 120.400 -0.208 0.000 2.494 52 D HA 0.074 4.783 4.640 0.116 0.000 0.217 52 D C 0.667 176.938 176.300 -0.048 0.000 1.153 52 D CA -0.192 53.767 54.000 -0.068 0.000 0.954 52 D CB 0.456 41.258 40.800 0.003 0.000 1.034 52 D HN 0.366 nan 8.370 nan 0.000 0.518 53 Y N 1.448 121.778 120.300 0.051 0.000 2.256 53 Y HA -0.172 4.448 4.550 0.116 0.000 0.288 53 Y C 1.912 177.848 175.900 0.060 0.000 1.155 53 Y CA 0.944 59.071 58.100 0.043 0.000 1.203 53 Y CB 0.079 38.546 38.460 0.012 0.000 0.980 53 Y HN 0.357 nan 8.280 nan 0.000 0.530 54 D N -1.586 118.927 120.400 0.188 0.000 2.117 54 D HA -0.183 4.527 4.640 0.116 0.000 0.198 54 D C 2.014 178.412 176.300 0.165 0.000 0.982 54 D CA 1.676 55.759 54.000 0.139 0.000 0.828 54 D CB -0.459 40.394 40.800 0.089 0.000 0.967 54 D HN 0.435 nan 8.370 nan 0.000 0.464 55 H N 0.634 119.740 119.070 0.059 0.000 2.326 55 H HA -0.065 4.561 4.556 0.116 0.000 0.301 55 H C 1.833 177.183 175.328 0.037 0.000 1.081 55 H CA 1.879 57.947 56.048 0.034 0.000 1.334 55 H CB 0.074 29.834 29.762 -0.004 0.000 1.385 55 H HN -0.112 nan 8.280 nan 0.000 0.504 56 E N -0.398 119.765 120.200 -0.062 0.000 2.085 56 E HA -0.220 4.199 4.350 0.116 0.000 0.194 56 E C 1.993 178.543 176.600 -0.082 0.000 0.994 56 E CA 1.464 57.794 56.400 -0.116 0.000 0.801 56 E CB -0.618 29.064 29.700 -0.030 0.000 0.743 56 E HN 0.669 nan 8.360 nan 0.000 0.453 57 Y N 0.328 120.584 120.300 -0.074 0.000 2.293 57 Y HA -0.170 4.450 4.550 0.116 0.000 0.291 57 Y C 2.372 178.226 175.900 -0.078 0.000 1.137 57 Y CA 1.719 59.782 58.100 -0.062 0.000 1.202 57 Y CB -0.312 38.135 38.460 -0.021 0.000 0.990 57 Y HN 0.164 nan 8.280 nan 0.000 0.537 58 S N 0.372 116.072 115.700 0.000 0.000 2.402 58 S HA -0.183 4.357 4.470 0.116 0.000 0.229 58 S C 1.776 176.279 174.600 -0.160 0.000 1.021 58 S CA 1.306 59.473 58.200 -0.055 0.000 0.974 58 S CB -1.195 62.005 63.200 0.002 0.000 0.800 58 S HN 0.649 nan 8.310 nan 0.000 0.484 59 I N -1.842 118.585 120.570 -0.239 0.000 3.603 59 I HA 0.342 4.582 4.170 0.116 0.000 0.297 59 I C 1.116 177.140 176.117 -0.157 0.000 1.269 59 I CA -0.359 60.821 61.300 -0.200 0.000 1.361 59 I CB -0.307 37.535 38.000 -0.263 0.000 1.063 59 I HN 0.219 nan 8.210 nan 0.000 0.448 60 M N 3.020 122.491 119.600 -0.216 0.000 2.251 60 M HA 0.132 4.682 4.480 0.116 0.000 0.343 60 M C -0.627 175.600 176.300 -0.121 0.000 1.245 60 M CA 0.841 56.025 55.300 -0.193 0.000 1.061 60 M CB 0.323 32.704 32.600 -0.365 0.000 1.723 60 M HN 0.201 nan 8.290 nan 0.000 0.449 61 R N 5.587 126.064 120.500 -0.039 0.000 2.513 61 R HA 0.320 4.730 4.340 0.116 0.000 0.301 61 R C 0.529 176.812 176.300 -0.028 0.000 0.968 61 R CA -0.468 55.595 56.100 -0.061 0.000 0.872 61 R CB 1.214 31.418 30.300 -0.161 0.000 1.177 61 R HN 0.926 nan 8.270 nan 0.000 0.444 62 L N 2.671 123.970 121.223 0.126 0.000 2.127 62 L HA -0.233 4.177 4.340 0.116 0.000 0.211 62 L C 2.234 179.232 176.870 0.213 0.000 1.089 62 L CA 1.402 56.406 54.840 0.273 0.000 0.757 62 L CB -0.450 41.721 42.059 0.187 0.000 0.899 62 L HN 0.659 nan 8.230 nan 0.000 0.434 63 H N -1.406 117.706 119.070 0.070 0.000 2.546 63 H HA -0.030 4.596 4.556 0.116 0.000 0.277 63 H C 1.168 176.458 175.328 -0.063 0.000 1.004 63 H CA 0.766 56.819 56.048 0.008 0.000 1.231 63 H CB -0.405 29.338 29.762 -0.031 0.000 1.382 63 H HN 0.363 nan 8.280 nan 0.000 0.580 64 N N 0.400 118.747 118.700 -0.587 0.000 2.467 64 N HA -0.001 4.808 4.740 0.116 0.000 0.184 64 N C -0.366 174.788 175.510 -0.593 0.000 1.106 64 N CA 0.092 52.695 53.050 -0.746 0.000 0.892 64 N CB -0.116 37.614 38.487 -1.263 0.000 0.969 64 N HN 0.144 nan 8.380 nan 0.000 0.454 65 F N 0.478 120.338 119.950 -0.151 0.000 2.375 65 F HA 0.281 4.878 4.527 0.116 0.000 0.333 65 F C 0.694 176.490 175.800 -0.007 0.000 1.104 65 F CA -0.288 57.719 58.000 0.012 0.000 1.149 65 F CB 1.154 40.205 39.000 0.085 0.000 1.190 65 F HN -0.354 nan 8.300 nan 0.000 0.533 66 S N 3.586 119.453 115.700 0.278 0.000 2.775 66 S HA 0.557 5.096 4.470 0.116 0.000 0.277 66 S C -0.780 173.953 174.600 0.221 0.000 1.156 66 S CA -0.507 57.835 58.200 0.237 0.000 1.081 66 S CB 0.554 63.883 63.200 0.216 0.000 1.054 66 S HN 0.349 nan 8.310 nan 0.000 0.482 67 I N 4.260 124.926 120.570 0.161 0.000 2.378 67 I HA 0.521 4.760 4.170 0.116 0.000 0.291 67 I C -0.767 175.312 176.117 -0.063 0.000 0.992 67 I CA -0.601 60.704 61.300 0.008 0.000 1.154 67 I CB 1.403 39.328 38.000 -0.126 0.000 1.315 67 I HN 0.446 nan 8.210 nan 0.000 0.448 68 I N 4.761 125.247 120.570 -0.139 0.000 2.436 68 I HA 0.253 4.493 4.170 0.116 0.000 0.289 68 I C -0.081 175.929 176.117 -0.179 0.000 1.010 68 I CA -0.413 60.722 61.300 -0.274 0.000 1.098 68 I CB 2.096 39.868 38.000 -0.379 0.000 1.266 68 I HN 0.445 nan 8.210 nan 0.000 0.434 69 S N 4.562 120.164 115.700 -0.162 0.000 2.520 69 S HA 0.649 5.189 4.470 0.116 0.000 0.324 69 S C 0.663 175.258 174.600 -0.009 0.000 1.069 69 S CA 0.397 58.591 58.200 -0.010 0.000 1.121 69 S CB 0.556 63.831 63.200 0.126 0.000 0.971 69 S HN 1.081 nan 8.310 nan 0.000 0.463 70 G N 4.269 113.068 108.800 -0.003 0.000 3.181 70 G HA2 -0.346 3.684 3.960 0.116 0.000 0.322 70 G HA3 -0.346 3.684 3.960 0.116 0.000 0.322 70 G C 0.921 175.780 174.900 -0.068 0.000 1.246 70 G CA 0.998 46.091 45.100 -0.011 0.000 0.989 70 G HN 1.204 nan 8.290 nan 0.000 0.607 71 T N 0.652 115.161 114.554 -0.075 0.000 3.058 71 T HA 0.671 5.091 4.350 0.116 0.000 0.278 71 T C 0.595 175.185 174.700 -0.184 0.000 0.974 71 T CA 1.403 63.430 62.100 -0.122 0.000 0.893 71 T CB -0.387 68.454 68.868 -0.045 0.000 1.138 71 T HN 1.666 nan 8.240 nan 0.000 0.529 72 A N 0.818 123.543 122.820 -0.159 0.000 2.312 72 A HA 0.746 5.136 4.320 0.116 0.000 0.326 72 A C -0.936 176.500 177.584 -0.247 0.000 1.172 72 A CA -0.490 51.475 52.037 -0.119 0.000 0.821 72 A CB 0.401 19.407 19.000 0.009 0.000 1.166 72 A HN 0.393 nan 8.150 nan 0.000 0.493 73 F N 1.134 121.070 119.950 -0.025 0.000 2.394 73 F HA 0.486 5.082 4.527 0.116 0.000 0.340 73 F C -0.028 175.716 175.800 -0.094 0.000 1.105 73 F CA -0.218 57.750 58.000 -0.054 0.000 1.124 73 F CB 1.364 40.347 39.000 -0.029 0.000 1.145 73 F HN 0.261 nan 8.300 nan 0.000 0.505 74 L N 2.442 123.671 121.223 0.010 0.000 2.322 74 L HA 0.551 4.961 4.340 0.116 0.000 0.279 74 L C 0.553 177.392 176.870 -0.051 0.000 1.036 74 L CA -0.477 54.288 54.840 -0.126 0.000 0.807 74 L CB 1.249 43.061 42.059 -0.411 0.000 1.226 74 L HN 0.676 nan 8.230 nan 0.000 0.433 75 G N 2.259 111.033 108.800 -0.044 0.000 2.349 75 G HA2 0.468 4.497 3.960 0.116 0.000 0.281 75 G HA3 0.468 4.497 3.960 0.116 0.000 0.281 75 G C -0.546 174.323 174.900 -0.051 0.000 1.182 75 G CA -0.312 44.775 45.100 -0.022 0.000 0.899 75 G HN 0.351 nan 8.290 nan 0.000 0.455 76 V N 3.491 123.382 119.914 -0.039 0.000 2.461 76 V HA 0.173 4.362 4.120 0.116 0.000 0.275 76 V C 1.242 177.318 176.094 -0.029 0.000 1.047 76 V CA -0.104 62.155 62.300 -0.068 0.000 0.955 76 V CB 1.322 33.107 31.823 -0.063 0.000 0.988 76 V HN 0.773 nan 8.190 nan 0.000 0.471 77 V N 1.752 121.641 119.914 -0.042 0.000 3.604 77 V HA 0.776 4.966 4.120 0.116 0.000 0.277 77 V C 0.627 176.715 176.094 -0.010 0.000 1.399 77 V CA 0.734 63.026 62.300 -0.013 0.000 1.034 77 V CB 0.199 32.017 31.823 -0.007 0.000 0.824 77 V HN 0.958 nan 8.190 nan 0.000 0.439 78 G N -0.885 107.893 108.800 -0.036 0.000 2.523 78 G HA2 0.798 4.828 3.960 0.116 0.000 0.291 78 G HA3 0.798 4.828 3.960 0.116 0.000 0.291 78 G C -1.561 173.308 174.900 -0.052 0.000 1.450 78 G CA -0.067 45.022 45.100 -0.018 0.000 0.790 78 G HN 1.269 nan 8.290 nan 0.000 0.496 79 A N -0.135 122.689 122.820 0.007 0.000 2.532 79 A HA 0.911 5.301 4.320 0.116 0.000 0.296 79 A C -0.299 177.397 177.584 0.187 0.000 1.058 79 A CA 0.241 52.291 52.037 0.020 0.000 0.729 79 A CB 1.315 20.298 19.000 -0.027 0.000 1.285 79 A HN 2.074 nan 8.150 nan 0.000 0.396 80 T N -0.509 114.140 114.554 0.158 0.000 2.916 80 T HA 0.746 5.165 4.350 0.116 0.000 0.292 80 T C -0.204 174.507 174.700 0.018 0.000 1.055 80 T CA -0.602 61.569 62.100 0.118 0.000 1.009 80 T CB 1.618 70.529 68.868 0.072 0.000 1.118 80 T HN 0.899 nan 8.240 nan 0.000 0.497 81 M N 2.856 122.264 119.600 -0.319 0.000 2.205 81 M HA 0.371 4.921 4.480 0.116 0.000 0.344 81 M C -1.289 174.711 176.300 -0.500 0.000 1.085 81 M CA -0.516 54.601 55.300 -0.305 0.000 1.001 81 M CB 0.673 33.036 32.600 -0.394 0.000 1.626 81 M HN 0.739 nan 8.290 nan 0.000 0.442 82 H N 4.298 123.276 119.070 -0.154 0.000 2.887 82 H HA 0.366 4.992 4.556 0.116 0.000 0.300 82 H C 0.610 175.845 175.328 -0.155 0.000 1.038 82 H CA 0.335 56.299 56.048 -0.139 0.000 1.352 82 H CB 1.126 30.826 29.762 -0.103 0.000 1.473 82 H HN 1.063 nan 8.280 nan 0.000 0.503 83 G N 1.695 110.431 108.800 -0.106 0.000 2.583 83 G HA2 -0.364 3.665 3.960 0.116 0.000 0.292 83 G HA3 -0.364 3.665 3.960 0.116 0.000 0.292 83 G C 0.888 175.672 174.900 -0.194 0.000 1.203 83 G CA 0.738 45.755 45.100 -0.139 0.000 0.987 83 G HN 0.715 nan 8.290 nan 0.000 0.554 84 V N -0.580 119.212 119.914 -0.203 0.000 3.331 84 V HA 0.594 4.784 4.120 0.116 0.000 0.332 84 V C 0.879 176.847 176.094 -0.210 0.000 1.341 84 V CA 1.233 63.381 62.300 -0.254 0.000 1.218 84 V CB -0.789 30.903 31.823 -0.219 0.000 1.152 84 V HN 1.698 nan 8.190 nan 0.000 0.445 85 T N -1.666 112.797 114.554 -0.152 0.000 2.916 85 T HA 0.781 5.201 4.350 0.116 0.000 0.292 85 T C -1.115 173.563 174.700 -0.037 0.000 1.055 85 T CA -0.769 61.271 62.100 -0.099 0.000 1.009 85 T CB 2.507 71.332 68.868 -0.071 0.000 1.118 85 T HN 0.121 nan 8.240 nan 0.000 0.497 86 L N 1.178 122.389 121.223 -0.021 0.000 2.346 86 L HA 0.592 5.002 4.340 0.116 0.000 0.276 86 L C -0.455 176.389 176.870 -0.043 0.000 1.006 86 L CA -0.519 54.323 54.840 0.002 0.000 0.817 86 L CB 1.796 43.857 42.059 0.004 0.000 1.272 86 L HN 0.749 nan 8.230 nan 0.000 0.421 87 K N 5.884 126.253 120.400 -0.053 0.000 2.389 87 K HA 0.535 4.925 4.320 0.116 0.000 0.261 87 K C -1.101 175.369 176.600 -0.217 0.000 1.014 87 K CA -0.282 55.853 56.287 -0.252 0.000 0.920 87 K CB 1.229 33.571 32.500 -0.264 0.000 1.149 87 K HN 0.469 nan 8.250 nan 0.000 0.444 88 I N 3.129 123.520 120.570 -0.298 0.000 2.312 88 I HA 0.190 4.430 4.170 0.116 0.000 0.290 88 I C 0.116 176.083 176.117 -0.249 0.000 1.008 88 I CA -0.648 60.468 61.300 -0.307 0.000 1.226 88 I CB 1.058 38.784 38.000 -0.457 0.000 1.371 88 I HN 0.331 nan 8.210 nan 0.000 0.468 89 K N 6.899 127.194 120.400 -0.175 0.000 2.258 89 K HA 0.493 4.883 4.320 0.116 0.000 0.284 89 K C -0.540 175.995 176.600 -0.108 0.000 1.051 89 K CA -0.505 55.717 56.287 -0.109 0.000 0.923 89 K CB 0.999 33.464 32.500 -0.059 0.000 1.046 89 K HN 0.541 nan 8.250 nan 0.000 0.474 90 V N 0.728 120.594 119.914 -0.080 0.000 3.096 90 V HA 0.345 4.535 4.120 0.116 0.000 0.319 90 V C 0.864 176.955 176.094 -0.005 0.000 1.103 90 V CA -0.338 61.910 62.300 -0.087 0.000 1.016 90 V CB 1.563 33.266 31.823 -0.201 0.000 1.090 90 V HN 0.842 nan 8.190 nan 0.000 0.449 91 S N -0.205 115.493 115.700 -0.003 0.000 2.607 91 S HA 0.072 4.611 4.470 0.116 0.000 0.224 91 S C 0.541 175.187 174.600 0.078 0.000 0.969 91 S CA 0.214 58.434 58.200 0.033 0.000 0.927 91 S CB -0.604 62.609 63.200 0.021 0.000 0.772 91 S HN 1.049 nan 8.310 nan 0.000 0.533 92 Q N -0.030 119.852 119.800 0.136 0.000 2.389 92 Q HA 0.473 4.883 4.340 0.116 0.000 0.277 92 Q C -1.513 174.717 176.000 0.382 0.000 1.082 92 Q CA -0.742 55.196 55.803 0.226 0.000 0.810 92 Q CB 1.194 30.083 28.738 0.252 0.000 1.374 92 Q HN 0.021 nan 8.270 nan 0.000 0.422 93 T N 2.279 116.977 114.554 0.240 0.000 2.856 93 T HA 0.154 4.574 4.350 0.116 0.000 0.292 93 T C 0.112 174.752 174.700 -0.101 0.000 0.980 93 T CA -0.445 61.730 62.100 0.125 0.000 1.091 93 T CB 0.411 69.292 68.868 0.021 0.000 0.936 93 T HN 0.511 nan 8.240 nan 0.000 0.503 94 N N 2.969 121.295 118.700 -0.623 0.000 2.406 94 N HA 0.026 4.835 4.740 0.116 0.000 0.265 94 N C 0.992 176.164 175.510 -0.564 0.000 1.203 94 N CA -0.074 52.225 53.050 -1.252 0.000 0.945 94 N CB 0.312 37.693 38.487 -1.844 0.000 1.165 94 N HN 0.710 nan 8.380 nan 0.000 0.485 95 M N 3.483 122.825 119.600 -0.430 0.000 2.446 95 M HA -0.130 4.420 4.480 0.116 0.000 0.263 95 M C 0.169 176.214 176.300 -0.426 0.000 1.066 95 M CA 1.415 56.496 55.300 -0.365 0.000 1.087 95 M CB -0.002 32.378 32.600 -0.368 0.000 1.406 95 M HN 0.500 nan 8.290 nan 0.000 0.459 96 H N -0.404 118.538 119.070 -0.213 0.000 2.520 96 H HA 0.209 4.835 4.556 0.116 0.000 0.284 96 H C -0.085 175.173 175.328 -0.118 0.000 1.037 96 H CA 0.095 56.069 56.048 -0.124 0.000 1.168 96 H CB -0.261 29.440 29.762 -0.101 0.000 1.497 96 H HN 0.179 nan 8.280 nan 0.000 0.547 97 T N 5.569 120.055 114.554 -0.114 0.000 2.831 97 T HA 0.058 4.477 4.350 0.116 0.000 0.291 97 T C -1.778 172.921 174.700 -0.002 0.000 0.981 97 T CA -0.653 61.388 62.100 -0.100 0.000 1.174 97 T CB 1.121 69.915 68.868 -0.124 0.000 0.929 97 T HN 0.322 nan 8.240 nan 0.000 0.532 98 P HA 0.292 nan 4.420 nan 0.000 0.280 98 P C -0.303 177.022 177.300 0.043 0.000 1.272 98 P CA -0.998 62.092 63.100 -0.016 0.000 0.819 98 P CB 0.935 32.590 31.700 -0.075 0.000 1.122 99 R N 1.850 122.291 120.500 -0.097 0.000 2.484 99 R HA 0.093 4.502 4.340 0.116 0.000 0.293 99 R C 0.220 176.472 176.300 -0.079 0.000 1.023 99 R CA 0.422 56.460 56.100 -0.102 0.000 1.037 99 R CB -0.165 30.032 30.300 -0.172 0.000 0.951 99 R HN 0.758 nan 8.270 nan 0.000 0.418 100 H N -0.036 118.916 119.070 -0.196 0.000 2.933 100 H HA 0.531 5.157 4.556 0.116 0.000 0.310 100 H C -1.686 173.460 175.328 -0.302 0.000 1.351 100 H CA -0.645 55.243 56.048 -0.268 0.000 1.137 100 H CB 1.591 31.229 29.762 -0.206 0.000 1.853 100 H HN 0.635 nan 8.280 nan 0.000 0.539 101 S N -0.199 115.277 115.700 -0.373 0.000 2.615 101 S HA 0.663 5.203 4.470 0.116 0.000 0.269 101 S C -1.810 172.510 174.600 -0.465 0.000 1.161 101 S CA -0.934 57.033 58.200 -0.389 0.000 0.817 101 S CB 1.530 64.621 63.200 -0.182 0.000 1.131 101 S HN 0.397 nan 8.310 nan 0.000 0.467 102 F N 0.585 120.577 119.950 0.069 0.000 2.495 102 F HA 0.814 5.410 4.527 0.116 0.000 0.327 102 F C 0.422 176.275 175.800 0.088 0.000 1.103 102 F CA -0.610 57.450 58.000 0.100 0.000 0.949 102 F CB 2.113 41.161 39.000 0.080 0.000 1.142 102 F HN 0.780 nan 8.300 nan 0.000 0.457 103 R N 0.482 121.152 120.500 0.283 0.000 2.698 103 R HA 0.590 4.999 4.340 0.116 0.000 0.275 103 R C -1.598 174.838 176.300 0.227 0.000 1.001 103 R CA -0.540 55.678 56.100 0.197 0.000 0.896 103 R CB 2.070 32.445 30.300 0.125 0.000 1.218 103 R HN 0.699 nan 8.270 nan 0.000 0.462 104 T N 4.577 119.247 114.554 0.194 0.000 2.767 104 T HA 0.342 4.762 4.350 0.116 0.000 0.284 104 T C 0.141 175.016 174.700 0.292 0.000 0.973 104 T CA -0.532 61.716 62.100 0.246 0.000 0.996 104 T CB 0.614 69.563 68.868 0.134 0.000 0.927 104 T HN 0.333 nan 8.240 nan 0.000 0.456 105 L N 3.405 124.860 121.223 0.386 0.000 2.456 105 L HA 0.277 4.687 4.340 0.116 0.000 0.272 105 L C 0.889 177.994 176.870 0.391 0.000 1.189 105 L CA 0.049 55.027 54.840 0.229 0.000 0.846 105 L CB 0.287 42.294 42.059 -0.086 0.000 1.111 105 L HN 0.451 nan 8.230 nan 0.000 0.475 106 K N 0.935 121.490 120.400 0.259 0.000 2.168 106 K HA 0.300 4.690 4.320 0.116 0.000 0.239 106 K C -0.175 176.463 176.600 0.062 0.000 0.999 106 K CA -0.756 55.713 56.287 0.302 0.000 0.900 106 K CB 1.617 34.231 32.500 0.189 0.000 1.111 106 K HN 0.522 nan 8.250 nan 0.000 0.452 107 S N 0.189 115.807 115.700 -0.137 0.000 2.575 107 S HA 0.134 4.674 4.470 0.116 0.000 0.295 107 S C 1.090 175.559 174.600 -0.218 0.000 1.267 107 S CA 1.269 59.178 58.200 -0.485 0.000 1.074 107 S CB -0.646 62.294 63.200 -0.433 0.000 0.829 107 S HN 0.827 nan 8.310 nan 0.000 0.497 108 G N 3.546 112.211 108.800 -0.224 0.000 2.179 108 G HA2 -0.220 3.809 3.960 0.116 0.000 0.260 108 G HA3 -0.220 3.809 3.960 0.116 0.000 0.260 108 G C -0.115 174.765 174.900 -0.033 0.000 0.977 108 G CA 0.404 45.442 45.100 -0.104 0.000 0.641 108 G HN 0.744 nan 8.290 nan 0.000 0.533 109 E N 0.581 120.776 120.200 -0.008 0.000 2.366 109 E HA 0.472 4.892 4.350 0.116 0.000 0.266 109 E C 0.912 177.581 176.600 0.115 0.000 1.051 109 E CA 0.084 56.512 56.400 0.047 0.000 0.884 109 E CB 0.900 30.633 29.700 0.056 0.000 1.006 109 E HN 0.375 nan 8.360 nan 0.000 0.417 110 G N 1.747 110.608 108.800 0.101 0.000 2.412 110 G HA2 0.574 4.603 3.960 0.116 0.000 0.318 110 G HA3 0.574 4.603 3.960 0.116 0.000 0.318 110 G C -0.782 174.251 174.900 0.221 0.000 1.146 110 G CA -0.424 44.737 45.100 0.101 0.000 0.882 110 G HN 0.503 nan 8.290 nan 0.000 0.501 111 F N -1.281 118.579 119.950 -0.150 0.000 3.090 111 F HA 0.597 5.194 4.527 0.117 0.000 0.324 111 F C -0.932 174.679 175.800 -0.315 0.000 1.189 111 F CA -1.662 56.216 58.000 -0.204 0.000 0.907 111 F CB 1.320 40.228 39.000 -0.154 0.000 1.445 111 F HN 0.334 nan 8.300 nan 0.000 0.500 112 N N 0.965 119.383 118.700 -0.470 0.000 2.269 112 N HA 0.591 5.400 4.740 0.116 0.000 0.304 112 N C -1.660 173.442 175.510 -0.680 0.000 1.072 112 N CA -0.404 52.184 53.050 -0.769 0.000 0.802 112 N CB 2.987 40.827 38.487 -1.077 0.000 1.348 112 N HN 0.513 nan 8.380 nan 0.000 0.484 113 I N 1.759 121.873 120.570 -0.760 0.000 2.433 113 I HA 0.245 4.485 4.170 0.116 0.000 0.292 113 I C -0.741 175.155 176.117 -0.370 0.000 1.001 113 I CA -0.896 60.090 61.300 -0.523 0.000 1.119 113 I CB 2.104 39.621 38.000 -0.804 0.000 1.289 113 I HN 0.204 nan 8.210 nan 0.000 0.438 114 L N 7.230 128.488 121.223 0.059 0.000 2.272 114 L HA 0.527 4.937 4.340 0.116 0.000 0.284 114 L C 0.267 177.214 176.870 0.128 0.000 1.045 114 L CA -0.205 54.715 54.840 0.134 0.000 0.842 114 L CB 0.859 43.070 42.059 0.254 0.000 1.224 114 L HN 0.643 nan 8.230 nan 0.000 0.430 115 A N 5.019 127.919 122.820 0.133 0.000 2.444 115 A HA 0.472 4.862 4.320 0.116 0.000 0.273 115 A C -0.118 177.544 177.584 0.130 0.000 1.136 115 A CA -0.231 51.946 52.037 0.234 0.000 0.799 115 A CB -0.548 18.688 19.000 0.392 0.000 1.081 115 A HN 0.789 nan 8.150 nan 0.000 0.509 116 C N 1.791 121.046 119.300 -0.076 0.000 2.529 116 C HA 0.777 5.307 4.460 0.116 0.000 0.329 116 C C 0.404 175.089 174.990 -0.509 0.000 1.194 116 C CA -0.365 58.593 59.018 -0.100 0.000 1.779 116 C CB 0.684 28.422 27.740 -0.002 0.000 2.322 116 C HN 0.949 nan 8.230 nan 0.000 0.500 117 Y N -0.067 120.298 120.300 0.109 0.000 2.941 117 Y HA 0.237 4.856 4.550 0.115 0.000 0.133 117 Y C 1.366 177.314 175.900 0.080 0.000 0.874 117 Y CA 0.127 58.286 58.100 0.098 0.000 1.843 117 Y CB -0.399 38.117 38.460 0.093 0.000 1.233 117 Y HN 0.473 nan 8.280 nan 0.000 0.325 118 D N 0.468 121.004 120.400 0.227 0.000 2.841 118 D HA 0.198 4.908 4.640 0.116 0.000 0.244 118 D C 0.788 177.142 176.300 0.089 0.000 1.228 118 D CA 1.035 55.114 54.000 0.133 0.000 0.872 118 D CB -0.771 40.099 40.800 0.116 0.000 1.082 118 D HN 0.711 nan 8.370 nan 0.000 0.457 119 G N -0.197 108.651 108.800 0.079 0.000 2.143 119 G HA2 -0.262 3.768 3.960 0.116 0.000 0.248 119 G HA3 -0.262 3.768 3.960 0.116 0.000 0.248 119 G C 0.253 175.195 174.900 0.070 0.000 0.991 119 G CA 0.101 45.238 45.100 0.061 0.000 0.689 119 G HN 0.469 nan 8.290 nan 0.000 0.522 120 C N 0.481 119.837 119.300 0.093 0.000 2.482 120 C HA 0.840 5.370 4.460 0.116 0.000 0.317 120 C C 0.846 175.911 174.990 0.126 0.000 1.197 120 C CA -0.392 58.684 59.018 0.096 0.000 1.432 120 C CB 1.167 28.963 27.740 0.093 0.000 2.062 120 C HN 1.258 nan 8.230 nan 0.000 0.471 121 A N 2.598 125.481 122.820 0.105 0.000 2.477 121 A HA 0.409 4.799 4.320 0.116 0.000 0.246 121 A C 0.751 178.424 177.584 0.147 0.000 1.078 121 A CA 0.382 52.493 52.037 0.123 0.000 0.770 121 A CB 0.375 19.430 19.000 0.091 0.000 1.011 121 A HN 0.920 nan 8.150 nan 0.000 0.494 122 Q N 0.894 120.816 119.800 0.204 0.000 2.288 122 Q HA 0.233 4.643 4.340 0.116 0.000 0.256 122 Q C 0.611 176.711 176.000 0.166 0.000 0.835 122 Q CA 1.056 56.976 55.803 0.195 0.000 0.958 122 Q CB 1.350 30.254 28.738 0.277 0.000 1.125 122 Q HN 0.975 nan 8.270 nan 0.000 0.513 123 G N -0.133 108.780 108.800 0.189 0.000 2.677 123 G HA2 0.524 4.554 3.960 0.116 0.000 0.291 123 G HA3 0.524 4.554 3.960 0.116 0.000 0.291 123 G C -2.004 172.990 174.900 0.156 0.000 1.435 123 G CA -0.341 44.862 45.100 0.173 0.000 0.826 123 G HN -0.051 nan 8.290 nan 0.000 0.491 124 V N 0.698 120.697 119.914 0.142 0.000 2.808 124 V HA 0.921 5.111 4.120 0.116 0.000 0.308 124 V C -1.666 174.481 176.094 0.088 0.000 1.099 124 V CA -0.934 61.388 62.300 0.037 0.000 0.920 124 V CB 1.458 33.323 31.823 0.070 0.000 1.014 124 V HN 1.397 nan 8.190 nan 0.000 0.425 125 F N 3.317 123.208 119.950 -0.099 0.000 2.678 125 F HA 0.915 5.511 4.527 0.115 0.000 0.308 125 F C -0.030 175.615 175.800 -0.258 0.000 1.118 125 F CA -0.558 57.344 58.000 -0.163 0.000 0.959 125 F CB 1.085 39.972 39.000 -0.188 0.000 1.305 125 F HN 0.747 nan 8.300 nan 0.000 0.443 126 G N 0.844 109.615 108.800 -0.048 0.000 2.420 126 G HA2 0.649 4.679 3.960 0.116 0.000 0.284 126 G HA3 0.649 4.679 3.960 0.116 0.000 0.284 126 G C -1.028 173.755 174.900 -0.195 0.000 1.177 126 G CA -0.315 44.651 45.100 -0.223 0.000 0.841 126 G HN 1.536 nan 8.290 nan 0.000 0.527 127 V N -1.110 118.544 119.914 -0.434 0.000 3.232 127 V HA 0.666 4.856 4.120 0.116 0.000 0.303 127 V C -1.228 174.600 176.094 -0.443 0.000 1.311 127 V CA -1.576 60.478 62.300 -0.410 0.000 1.061 127 V CB 2.063 33.626 31.823 -0.433 0.000 1.085 127 V HN 0.634 nan 8.190 nan 0.000 0.447 128 N N 1.193 119.753 118.700 -0.234 0.000 2.272 128 N HA 0.618 5.428 4.740 0.116 0.000 0.305 128 N C -0.939 174.599 175.510 0.047 0.000 1.103 128 N CA -0.563 52.447 53.050 -0.067 0.000 0.791 128 N CB 1.954 40.388 38.487 -0.088 0.000 1.356 128 N HN 0.946 nan 8.380 nan 0.000 0.486 129 M N 1.874 121.563 119.600 0.149 0.000 2.184 129 M HA 0.184 4.733 4.480 0.116 0.000 0.351 129 M C 0.148 176.389 176.300 -0.099 0.000 1.395 129 M CA 0.145 55.481 55.300 0.061 0.000 1.117 129 M CB -0.013 32.560 32.600 -0.046 0.000 1.708 129 M HN 0.298 nan 8.290 nan 0.000 0.468 130 R N 2.021 122.465 120.500 -0.093 0.000 2.637 130 R HA 0.252 4.662 4.340 0.116 0.000 0.269 130 R C 1.335 177.445 176.300 -0.317 0.000 1.089 130 R CA 0.422 56.430 56.100 -0.153 0.000 1.177 130 R CB 0.186 30.439 30.300 -0.080 0.000 1.091 130 R HN 0.867 nan 8.270 nan 0.000 0.540 131 T N -1.707 112.676 114.554 -0.285 0.000 2.929 131 T HA -0.149 4.271 4.350 0.116 0.000 0.271 131 T C 1.108 175.580 174.700 -0.379 0.000 1.085 131 T CA 1.392 63.268 62.100 -0.374 0.000 1.125 131 T CB -0.294 68.455 68.868 -0.197 0.000 0.874 131 T HN 0.678 nan 8.240 nan 0.000 0.494 132 N N -0.098 118.503 118.700 -0.164 0.000 2.314 132 N HA 0.017 4.827 4.740 0.116 0.000 0.200 132 N C -0.354 175.335 175.510 0.298 0.000 1.135 132 N CA -0.603 52.487 53.050 0.067 0.000 0.835 132 N CB -1.116 37.441 38.487 0.117 0.000 0.989 132 N HN 0.723 nan 8.380 nan 0.000 0.478 133 W N -0.103 121.306 121.300 0.182 0.000 4.435 133 W HA -0.253 4.478 4.660 0.119 0.000 0.351 133 W C -0.215 176.484 176.519 0.300 0.000 1.319 133 W CA 0.736 58.227 57.345 0.244 0.000 0.791 133 W CB -2.594 27.049 29.460 0.305 0.000 2.419 133 W HN 0.337 nan 8.180 nan 0.000 1.406 134 T N -1.734 113.016 114.554 0.327 0.000 2.907 134 T HA 0.859 5.279 4.350 0.116 0.000 0.290 134 T C -0.138 174.680 174.700 0.197 0.000 1.066 134 T CA -0.681 61.574 62.100 0.257 0.000 1.012 134 T CB 2.656 71.605 68.868 0.135 0.000 1.184 134 T HN 0.556 nan 8.240 nan 0.000 0.522 135 I N -1.406 119.306 120.570 0.237 0.000 2.785 135 I HA 0.817 5.056 4.170 0.116 0.000 0.302 135 I C -0.452 175.771 176.117 0.178 0.000 1.069 135 I CA -1.545 59.866 61.300 0.185 0.000 1.045 135 I CB 2.255 40.382 38.000 0.212 0.000 1.236 135 I HN 0.601 nan 8.210 nan 0.000 0.429 136 R N 3.837 124.381 120.500 0.073 0.000 2.825 136 R HA 0.554 4.964 4.340 0.116 0.000 0.261 136 R C -0.132 176.178 176.300 0.017 0.000 1.341 136 R CA -0.061 56.057 56.100 0.029 0.000 1.353 136 R CB -0.013 30.252 30.300 -0.058 0.000 1.191 136 R HN 0.978 nan 8.270 nan 0.000 0.590 137 G N -0.401 108.553 108.800 0.258 0.000 2.606 137 G HA2 0.378 4.408 3.960 0.116 0.000 0.262 137 G HA3 0.378 4.408 3.960 0.116 0.000 0.262 137 G C -1.098 173.580 174.900 -0.370 0.000 1.394 137 G CA -0.568 44.419 45.100 -0.187 0.000 1.044 137 G HN 0.397 nan 8.290 nan 0.000 0.553 138 S N -0.865 114.254 115.700 -0.968 0.000 2.776 138 S HA 0.705 5.244 4.470 0.116 0.000 0.284 138 S C -1.681 172.464 174.600 -0.758 0.000 1.160 138 S CA -0.687 57.150 58.200 -0.605 0.000 1.051 138 S CB -0.035 62.839 63.200 -0.543 0.000 1.037 138 S HN 0.341 nan 8.310 nan 0.000 0.485 139 F N 3.468 123.378 119.950 -0.066 0.000 2.662 139 F HA 0.685 5.282 4.527 0.118 0.000 0.312 139 F C -0.007 175.887 175.800 0.156 0.000 1.113 139 F CA -1.039 56.980 58.000 0.032 0.000 0.951 139 F CB 1.610 40.494 39.000 -0.193 0.000 1.344 139 F HN 0.588 nan 8.300 nan 0.000 0.462 140 I N -1.312 119.555 120.570 0.495 0.000 3.145 140 I HA 0.612 4.852 4.170 0.116 0.000 0.313 140 I C -0.673 175.686 176.117 0.403 0.000 1.122 140 I CA -1.231 60.266 61.300 0.328 0.000 0.987 140 I CB 1.714 39.805 38.000 0.151 0.000 1.236 140 I HN 0.324 nan 8.210 nan 0.000 0.453 141 N N 1.809 120.674 118.700 0.275 0.000 2.356 141 N HA 0.205 5.015 4.740 0.116 0.000 0.252 141 N C 0.910 176.623 175.510 0.339 0.000 1.241 141 N CA 1.668 54.871 53.050 0.254 0.000 0.861 141 N CB 0.834 39.423 38.487 0.171 0.000 1.075 141 N HN 1.096 nan 8.380 nan 0.000 0.461 142 G N 0.040 109.003 108.800 0.271 0.000 2.201 142 G HA2 -0.250 3.780 3.960 0.116 0.000 0.212 142 G HA3 -0.250 3.780 3.960 0.116 0.000 0.212 142 G C 0.747 175.681 174.900 0.056 0.000 0.994 142 G CA 0.357 45.611 45.100 0.256 0.000 0.644 142 G HN 0.771 nan 8.290 nan 0.000 0.508 143 A N -0.298 122.504 122.820 -0.031 0.000 2.208 143 A HA 0.450 4.840 4.320 0.116 0.000 0.209 143 A C 1.527 179.030 177.584 -0.135 0.000 1.161 143 A CA 1.095 52.914 52.037 -0.363 0.000 0.782 143 A CB -0.395 18.408 19.000 -0.329 0.000 0.816 143 A HN 1.023 nan 8.150 nan 0.000 0.477 144 C N 0.038 119.351 119.300 0.023 0.000 2.563 144 C HA 0.413 4.943 4.460 0.116 0.000 0.411 144 C C 1.891 176.868 174.990 -0.022 0.000 1.386 144 C CA 1.035 60.070 59.018 0.029 0.000 1.703 144 C CB -0.713 27.068 27.740 0.068 0.000 2.596 144 C HN 1.187 nan 8.230 nan 0.000 0.605 145 G N 2.994 111.779 108.800 -0.025 0.000 2.194 145 G HA2 -0.213 3.816 3.960 0.116 0.000 0.236 145 G HA3 -0.213 3.816 3.960 0.116 0.000 0.236 145 G C 0.250 175.189 174.900 0.066 0.000 0.987 145 G CA 0.183 45.277 45.100 -0.010 0.000 0.635 145 G HN 0.770 nan 8.290 nan 0.000 0.520 146 S N 3.440 119.182 115.700 0.070 0.000 2.546 146 S HA 0.435 4.974 4.470 0.116 0.000 0.290 146 S C -1.580 173.198 174.600 0.297 0.000 1.290 146 S CA 0.136 58.417 58.200 0.134 0.000 1.069 146 S CB 1.391 64.632 63.200 0.068 0.000 0.846 146 S HN 0.509 nan 8.310 nan 0.000 0.495 147 P HA 0.380 nan 4.420 nan 0.000 0.286 147 P C -0.472 177.208 177.300 0.633 0.000 1.261 147 P CA -0.552 62.894 63.100 0.576 0.000 0.821 147 P CB 1.128 33.177 31.700 0.582 0.000 1.013 148 G N 1.779 111.040 108.800 0.768 0.000 2.415 148 G HA2 0.675 4.705 3.960 0.116 0.000 0.327 148 G HA3 0.675 4.705 3.960 0.116 0.000 0.327 148 G C -1.521 173.761 174.900 0.637 0.000 1.182 148 G CA -0.612 44.886 45.100 0.663 0.000 0.924 148 G HN 0.609 nan 8.290 nan 0.000 0.470 149 Y N -0.342 120.161 120.300 0.337 0.000 2.655 149 Y HA 0.737 5.357 4.550 0.117 0.000 0.336 149 Y C -1.084 174.861 175.900 0.075 0.000 1.154 149 Y CA -1.720 56.443 58.100 0.104 0.000 1.055 149 Y CB 1.560 39.963 38.460 -0.095 0.000 1.295 149 Y HN 0.388 nan 8.280 nan 0.000 0.465 150 N N 1.062 119.828 118.700 0.110 0.000 2.287 150 N HA 0.485 5.295 4.740 0.116 0.000 0.289 150 N C -1.869 173.688 175.510 0.079 0.000 1.066 150 N CA -0.622 52.460 53.050 0.053 0.000 0.841 150 N CB 2.848 41.355 38.487 0.033 0.000 1.599 150 N HN 0.730 nan 8.380 nan 0.000 0.476 151 L N 1.393 122.671 121.223 0.093 0.000 2.295 151 L HA 0.571 4.980 4.340 0.116 0.000 0.285 151 L C 0.132 177.005 176.870 0.004 0.000 1.035 151 L CA -0.401 54.464 54.840 0.041 0.000 0.806 151 L CB 1.221 43.336 42.059 0.094 0.000 1.214 151 L HN 0.392 nan 8.230 nan 0.000 0.426 152 K N 2.502 122.881 120.400 -0.035 0.000 2.569 152 K HA 0.218 4.608 4.320 0.116 0.000 0.259 152 K C -0.532 176.037 176.600 -0.050 0.000 0.932 152 K CA -0.627 55.642 56.287 -0.030 0.000 0.833 152 K CB 1.249 33.735 32.500 -0.023 0.000 1.340 152 K HN 0.664 nan 8.250 nan 0.000 0.429 153 N N 2.299 120.977 118.700 -0.038 0.000 2.721 153 N HA -0.260 4.550 4.740 0.116 0.000 0.249 153 N C 0.276 175.745 175.510 -0.068 0.000 1.072 153 N CA 0.723 53.746 53.050 -0.045 0.000 0.710 153 N CB -0.768 37.693 38.487 -0.044 0.000 0.993 153 N HN 1.019 nan 8.380 nan 0.000 0.547 154 G N -0.225 108.528 108.800 -0.078 0.000 2.143 154 G HA2 -0.329 3.700 3.960 0.116 0.000 0.248 154 G HA3 -0.329 3.700 3.960 0.116 0.000 0.248 154 G C -0.191 174.597 174.900 -0.187 0.000 0.991 154 G CA 0.927 45.955 45.100 -0.119 0.000 0.689 154 G HN 0.836 nan 8.290 nan 0.000 0.522 155 E N -1.386 118.707 120.200 -0.179 0.000 2.429 155 E HA 0.696 5.116 4.350 0.116 0.000 0.276 155 E C -0.917 175.546 176.600 -0.229 0.000 0.953 155 E CA -1.228 55.040 56.400 -0.220 0.000 0.787 155 E CB 2.112 31.704 29.700 -0.181 0.000 1.307 155 E HN 0.301 nan 8.360 nan 0.000 0.458 156 V N 1.544 121.284 119.914 -0.290 0.000 2.370 156 V HA 0.231 4.421 4.120 0.116 0.000 0.279 156 V C -0.415 175.385 176.094 -0.490 0.000 1.029 156 V CA -0.571 61.483 62.300 -0.409 0.000 0.870 156 V CB 0.958 32.419 31.823 -0.603 0.000 0.984 156 V HN 0.629 nan 8.190 nan 0.000 0.451 157 E N 4.459 124.437 120.200 -0.371 0.000 2.115 157 E HA 0.394 4.813 4.350 0.116 0.000 0.282 157 E C -1.287 175.132 176.600 -0.302 0.000 0.987 157 E CA -0.380 55.858 56.400 -0.270 0.000 0.797 157 E CB 1.167 30.811 29.700 -0.093 0.000 1.086 157 E HN 0.497 nan 8.360 nan 0.000 0.397 158 F N 2.329 122.221 119.950 -0.097 0.000 2.411 158 F HA 0.067 4.664 4.527 0.117 0.000 0.355 158 F C 1.242 177.219 175.800 0.295 0.000 1.117 158 F CA -0.513 57.489 58.000 0.002 0.000 1.139 158 F CB 1.084 39.774 39.000 -0.516 0.000 1.120 158 F HN 0.311 nan 8.300 nan 0.000 0.493 159 V N 1.383 121.626 119.914 0.549 0.000 3.502 159 V HA 0.386 4.575 4.120 0.116 0.000 0.288 159 V C -0.847 175.542 176.094 0.492 0.000 1.461 159 V CA -0.265 62.296 62.300 0.435 0.000 1.029 159 V CB -0.461 31.442 31.823 0.133 0.000 0.843 159 V HN 0.624 nan 8.190 nan 0.000 0.438 160 Y N 0.572 121.125 120.300 0.421 0.000 2.482 160 Y HA 0.710 5.331 4.550 0.118 0.000 0.334 160 Y C -1.110 174.888 175.900 0.163 0.000 1.091 160 Y CA -1.009 57.247 58.100 0.260 0.000 1.027 160 Y CB 2.164 40.710 38.460 0.143 0.000 1.306 160 Y HN 0.176 nan 8.280 nan 0.000 0.446 161 M N 6.434 125.760 119.600 -0.458 0.000 2.142 161 M HA 0.311 4.861 4.480 0.116 0.000 0.299 161 M C -1.738 174.242 176.300 -0.534 0.000 0.960 161 M CA -0.766 54.269 55.300 -0.442 0.000 0.920 161 M CB 0.813 32.962 32.600 -0.752 0.000 1.541 161 M HN 0.977 nan 8.290 nan 0.000 0.429 162 H N 3.825 122.734 119.070 -0.270 0.000 2.886 162 H HA 0.137 4.763 4.556 0.116 0.000 0.329 162 H C 0.094 175.299 175.328 -0.204 0.000 1.044 162 H CA 1.210 57.121 56.048 -0.229 0.000 1.456 162 H CB 0.899 30.546 29.762 -0.191 0.000 1.464 162 H HN 0.706 nan 8.280 nan 0.000 0.573 163 Q N 4.293 123.668 119.800 -0.708 0.000 2.586 163 Q HA 0.229 4.639 4.340 0.116 0.000 0.243 163 Q C 0.195 175.961 176.000 -0.389 0.000 0.846 163 Q CA 0.623 56.197 55.803 -0.382 0.000 0.959 163 Q CB 1.111 29.716 28.738 -0.222 0.000 1.227 163 Q HN 0.738 nan 8.270 nan 0.000 0.611 164 I N -2.451 117.846 120.570 -0.454 0.000 3.279 164 I HA 0.575 4.815 4.170 0.116 0.000 0.315 164 I C -1.189 174.915 176.117 -0.022 0.000 1.225 164 I CA -1.081 60.088 61.300 -0.218 0.000 0.947 164 I CB 2.709 40.622 38.000 -0.144 0.000 1.293 164 I HN -0.154 nan 8.210 nan 0.000 0.468 165 E N 2.509 122.748 120.200 0.065 0.000 2.224 165 E HA 0.472 4.891 4.350 0.116 0.000 0.265 165 E C -1.506 175.093 176.600 -0.003 0.000 0.878 165 E CA -0.768 55.720 56.400 0.147 0.000 0.759 165 E CB 1.794 31.660 29.700 0.277 0.000 1.164 165 E HN 0.474 nan 8.360 nan 0.000 0.414 166 L N 2.746 123.920 121.223 -0.080 0.000 2.468 166 L HA 0.286 4.696 4.340 0.116 0.000 0.254 166 L C 1.849 178.690 176.870 -0.049 0.000 1.171 166 L CA 0.542 55.326 54.840 -0.093 0.000 0.809 166 L CB 0.348 42.314 42.059 -0.155 0.000 1.155 166 L HN 0.950 nan 8.230 nan 0.000 0.473 167 G N 0.102 108.887 108.800 -0.026 0.000 2.479 167 G HA2 -0.244 3.785 3.960 0.116 0.000 0.220 167 G HA3 -0.244 3.785 3.960 0.116 0.000 0.220 167 G C 1.363 176.251 174.900 -0.019 0.000 1.115 167 G CA 1.094 46.187 45.100 -0.011 0.000 0.757 167 G HN 0.716 nan 8.290 nan 0.000 0.560 168 S N -1.012 114.667 115.700 -0.035 0.000 2.527 168 S HA 0.363 4.902 4.470 0.116 0.000 0.222 168 S C 1.900 176.459 174.600 -0.069 0.000 0.985 168 S CA 0.962 59.137 58.200 -0.041 0.000 0.921 168 S CB 0.040 63.218 63.200 -0.037 0.000 0.772 168 S HN 1.502 nan 8.310 nan 0.000 0.529 169 G N 0.452 109.194 108.800 -0.096 0.000 2.194 169 G HA2 -0.230 3.800 3.960 0.116 0.000 0.236 169 G HA3 -0.230 3.800 3.960 0.116 0.000 0.236 169 G C 0.182 174.862 174.900 -0.367 0.000 0.987 169 G CA 0.023 45.032 45.100 -0.153 0.000 0.635 169 G HN 0.627 nan 8.290 nan 0.000 0.520 170 S N 0.524 116.063 115.700 -0.269 0.000 2.579 170 S HA 0.512 5.051 4.470 0.116 0.000 0.275 170 S C 0.041 174.452 174.600 -0.315 0.000 1.345 170 S CA -0.007 58.029 58.200 -0.274 0.000 1.031 170 S CB 0.452 63.580 63.200 -0.120 0.000 0.892 170 S HN 0.527 nan 8.310 nan 0.000 0.529 171 H N -0.375 118.804 119.070 0.183 0.000 2.492 171 H HA 0.658 5.283 4.556 0.115 0.000 0.345 171 H C -0.687 174.822 175.328 0.302 0.000 1.136 171 H CA -0.765 55.482 56.048 0.333 0.000 1.202 171 H CB 1.155 31.288 29.762 0.617 0.000 1.524 171 H HN 0.243 nan 8.280 nan 0.000 0.506 172 V N 1.933 122.056 119.914 0.348 0.000 2.789 172 V HA 0.721 4.910 4.120 0.116 0.000 0.311 172 V C 0.329 176.518 176.094 0.158 0.000 1.073 172 V CA -0.513 61.936 62.300 0.247 0.000 0.921 172 V CB 1.982 33.767 31.823 -0.064 0.000 1.009 172 V HN 0.999 nan 8.190 nan 0.000 0.426 173 G N 1.947 110.833 108.800 0.142 0.000 3.022 173 G HA2 0.835 4.864 3.960 0.116 0.000 0.284 173 G HA3 0.835 4.864 3.960 0.116 0.000 0.284 173 G C -0.749 174.045 174.900 -0.175 0.000 1.375 173 G CA -0.004 44.833 45.100 -0.439 0.000 0.902 173 G HN 0.983 nan 8.290 nan 0.000 0.538 174 S N -1.436 114.033 115.700 -0.384 0.000 2.704 174 S HA 0.793 5.332 4.470 0.116 0.000 0.296 174 S C 0.153 174.502 174.600 -0.418 0.000 1.138 174 S CA 0.190 58.159 58.200 -0.386 0.000 0.875 174 S CB 1.378 64.367 63.200 -0.351 0.000 1.151 174 S HN 1.588 nan 8.310 nan 0.000 0.500 175 S N -0.170 115.227 115.700 -0.505 0.000 2.655 175 S HA 0.491 5.031 4.470 0.116 0.000 0.265 175 S C 0.123 174.560 174.600 -0.272 0.000 1.240 175 S CA -0.667 57.383 58.200 -0.251 0.000 0.986 175 S CB -0.389 62.671 63.200 -0.232 0.000 0.985 175 S HN 0.589 nan 8.310 nan 0.000 0.562 176 F N 0.284 120.185 119.950 -0.081 0.000 2.802 176 F HA 0.121 4.717 4.527 0.115 0.000 0.300 176 F C 1.617 177.245 175.800 -0.287 0.000 1.168 176 F CA 0.317 58.187 58.000 -0.217 0.000 1.433 176 F CB -0.094 38.702 39.000 -0.341 0.000 1.115 176 F HN 0.540 nan 8.300 nan 0.000 0.582 177 D N -0.543 119.790 120.400 -0.111 0.000 2.348 177 D HA 0.095 4.805 4.640 0.116 0.000 0.211 177 D C 2.079 178.311 176.300 -0.113 0.000 0.998 177 D CA 1.125 55.051 54.000 -0.124 0.000 0.873 177 D CB 0.271 41.013 40.800 -0.097 0.000 0.925 177 D HN 0.325 nan 8.370 nan 0.000 0.524 178 G N 0.522 109.226 108.800 -0.160 0.000 2.144 178 G HA2 -0.250 3.780 3.960 0.116 0.000 0.218 178 G HA3 -0.250 3.780 3.960 0.116 0.000 0.218 178 G C 0.249 175.030 174.900 -0.198 0.000 0.988 178 G CA 0.039 45.043 45.100 -0.161 0.000 0.659 178 G HN 0.233 nan 8.290 nan 0.000 0.522 179 V N 1.494 121.259 119.914 -0.248 0.000 2.383 179 V HA 0.644 4.834 4.120 0.116 0.000 0.275 179 V C 0.753 176.620 176.094 -0.378 0.000 1.036 179 V CA -0.450 61.679 62.300 -0.284 0.000 0.889 179 V CB 1.444 33.092 31.823 -0.293 0.000 0.985 179 V HN 0.424 nan 8.190 nan 0.000 0.459 180 M N 5.910 125.346 119.600 -0.273 0.000 2.219 180 M HA 0.344 4.894 4.480 0.116 0.000 0.353 180 M C -0.675 175.503 176.300 -0.203 0.000 1.304 180 M CA 0.119 55.298 55.300 -0.202 0.000 1.115 180 M CB 0.125 32.687 32.600 -0.064 0.000 1.664 180 M HN 0.512 nan 8.290 nan 0.000 0.459 181 Y N 3.538 123.839 120.300 0.002 0.000 2.497 181 Y HA 0.349 4.970 4.550 0.117 0.000 0.334 181 Y C 1.556 177.516 175.900 0.099 0.000 1.199 181 Y CA 1.125 59.239 58.100 0.023 0.000 1.425 181 Y CB 0.413 39.047 38.460 0.290 0.000 1.291 181 Y HN 0.948 nan 8.280 nan 0.000 0.562 182 G N 1.220 109.952 108.800 -0.113 0.000 2.212 182 G HA2 -0.195 3.835 3.960 0.116 0.000 0.266 182 G HA3 -0.195 3.835 3.960 0.116 0.000 0.266 182 G C 1.110 175.754 174.900 -0.426 0.000 0.978 182 G CA 0.583 45.574 45.100 -0.181 0.000 0.632 182 G HN 1.902 nan 8.290 nan 0.000 0.537 183 G N -1.442 107.189 108.800 -0.281 0.000 2.148 183 G HA2 -0.173 3.856 3.960 0.116 0.000 0.254 183 G HA3 -0.173 3.856 3.960 0.116 0.000 0.254 183 G C 0.414 175.181 174.900 -0.221 0.000 0.981 183 G CA 0.499 45.441 45.100 -0.264 0.000 0.670 183 G HN 1.257 nan 8.290 nan 0.000 0.528 184 F N 1.230 121.165 119.950 -0.023 0.000 2.490 184 F HA 0.454 5.050 4.527 0.116 0.000 0.336 184 F C 1.241 177.024 175.800 -0.028 0.000 1.178 184 F CA 0.231 58.229 58.000 -0.003 0.000 1.301 184 F CB 0.504 39.523 39.000 0.032 0.000 1.175 184 F HN 0.164 nan 8.300 nan 0.000 0.593 185 E N 0.482 120.793 120.200 0.184 0.000 2.212 185 E HA 0.173 4.592 4.350 0.116 0.000 0.270 185 E C -0.878 175.769 176.600 0.079 0.000 0.956 185 E CA -0.806 55.648 56.400 0.090 0.000 0.825 185 E CB 1.019 30.762 29.700 0.072 0.000 1.167 185 E HN 0.417 nan 8.360 nan 0.000 0.400 186 D N 2.530 122.963 120.400 0.054 0.000 2.845 186 D HA 0.033 4.743 4.640 0.116 0.000 0.235 186 D C -0.338 176.035 176.300 0.121 0.000 1.158 186 D CA -0.237 53.788 54.000 0.043 0.000 0.990 186 D CB 0.159 40.975 40.800 0.027 0.000 1.094 186 D HN 0.088 nan 8.370 nan 0.000 0.486 187 Q N 0.587 120.431 119.800 0.073 0.000 2.433 187 Q HA 0.313 4.722 4.340 0.116 0.000 0.279 187 Q C -1.807 174.202 176.000 0.014 0.000 1.105 187 Q CA -1.712 54.126 55.803 0.058 0.000 0.815 187 Q CB 2.362 31.140 28.738 0.066 0.000 1.403 187 Q HN 0.054 nan 8.270 nan 0.000 0.435 188 P HA -0.100 nan 4.420 nan 0.000 0.225 188 P C 0.055 177.357 177.300 0.004 0.000 1.156 188 P CA 0.552 63.647 63.100 -0.008 0.000 0.787 188 P CB 0.261 31.952 31.700 -0.015 0.000 0.802 189 N N 1.431 120.139 118.700 0.013 0.000 2.416 189 N HA -0.032 4.778 4.740 0.116 0.000 0.246 189 N C 0.119 175.647 175.510 0.030 0.000 1.260 189 N CA -0.408 52.654 53.050 0.019 0.000 0.897 189 N CB 0.594 39.094 38.487 0.021 0.000 1.110 189 N HN -0.095 nan 8.380 nan 0.000 0.439 190 L N 0.283 121.524 121.223 0.029 0.000 2.490 190 L HA 0.038 4.448 4.340 0.116 0.000 0.274 190 L C -0.151 176.756 176.870 0.062 0.000 1.201 190 L CA 0.764 55.627 54.840 0.038 0.000 0.869 190 L CB -0.119 41.958 42.059 0.030 0.000 1.123 190 L HN 0.581 nan 8.230 nan 0.000 0.484 191 Q N 3.906 123.757 119.800 0.085 0.000 2.331 191 Q HA 0.655 5.065 4.340 0.116 0.000 0.272 191 Q C -1.511 174.591 176.000 0.169 0.000 1.062 191 Q CA -0.943 54.954 55.803 0.157 0.000 0.806 191 Q CB 2.673 31.565 28.738 0.256 0.000 1.312 191 Q HN 0.489 nan 8.270 nan 0.000 0.431 192 V N 1.850 121.887 119.914 0.205 0.000 2.604 192 V HA 0.279 4.469 4.120 0.116 0.000 0.305 192 V C 0.027 176.303 176.094 0.304 0.000 1.043 192 V CA -0.784 61.628 62.300 0.187 0.000 0.888 192 V CB 1.793 33.680 31.823 0.107 0.000 0.995 192 V HN 0.804 nan 8.190 nan 0.000 0.429 193 E N 2.783 123.158 120.200 0.292 0.000 2.314 193 E HA 0.451 4.870 4.350 0.116 0.000 0.262 193 E C -0.446 176.276 176.600 0.203 0.000 1.093 193 E CA -0.521 56.108 56.400 0.382 0.000 0.908 193 E CB 1.334 31.222 29.700 0.312 0.000 1.091 193 E HN 0.464 nan 8.360 nan 0.000 0.425 194 S N -0.041 115.771 115.700 0.188 0.000 2.655 194 S HA 0.438 4.977 4.470 0.116 0.000 0.265 194 S C -0.049 174.594 174.600 0.072 0.000 1.240 194 S CA -0.337 57.926 58.200 0.105 0.000 0.986 194 S CB 1.042 64.301 63.200 0.098 0.000 0.985 194 S HN 0.707 nan 8.310 nan 0.000 0.562 195 A N 1.668 124.508 122.820 0.034 0.000 2.477 195 A HA 0.224 4.613 4.320 0.116 0.000 0.246 195 A C 0.407 177.982 177.584 -0.015 0.000 1.078 195 A CA -0.308 51.730 52.037 0.002 0.000 0.770 195 A CB -0.281 18.710 19.000 -0.015 0.000 1.011 195 A HN 0.823 nan 8.150 nan 0.000 0.494 196 N N 1.312 119.989 118.700 -0.039 0.000 2.493 196 N HA 0.289 5.098 4.740 0.116 0.000 0.275 196 N C -0.583 174.861 175.510 -0.110 0.000 1.186 196 N CA -0.213 52.795 53.050 -0.069 0.000 0.978 196 N CB 0.589 39.030 38.487 -0.076 0.000 1.184 196 N HN 0.746 nan 8.380 nan 0.000 0.487 197 Q N 1.482 121.202 119.800 -0.133 0.000 2.377 197 Q HA 0.377 4.786 4.340 0.116 0.000 0.271 197 Q C -0.567 175.291 176.000 -0.237 0.000 1.077 197 Q CA -0.852 54.844 55.803 -0.178 0.000 0.820 197 Q CB 2.394 31.064 28.738 -0.113 0.000 1.347 197 Q HN 0.502 nan 8.270 nan 0.000 0.444 198 M N 2.186 121.533 119.600 -0.422 0.000 2.219 198 M HA 0.175 4.724 4.480 0.116 0.000 0.353 198 M C -0.491 175.700 176.300 -0.181 0.000 1.304 198 M CA 0.136 55.152 55.300 -0.473 0.000 1.115 198 M CB -0.002 31.892 32.600 -1.177 0.000 1.664 198 M HN 0.518 nan 8.290 nan 0.000 0.459 199 L N 4.237 125.419 121.223 -0.068 0.000 2.454 199 L HA 0.089 4.499 4.340 0.116 0.000 0.284 199 L C 1.525 178.494 176.870 0.166 0.000 1.139 199 L CA -0.285 54.583 54.840 0.046 0.000 0.911 199 L CB -0.238 41.830 42.059 0.013 0.000 1.262 199 L HN 0.787 nan 8.230 nan 0.000 0.453 200 T N 1.331 116.056 114.554 0.285 0.000 2.624 200 T HA -0.249 4.171 4.350 0.116 0.000 0.268 200 T C 1.886 176.722 174.700 0.227 0.000 1.041 200 T CA 1.828 64.136 62.100 0.346 0.000 1.159 200 T CB -0.014 69.094 68.868 0.400 0.000 0.863 200 T HN 0.512 nan 8.240 nan 0.000 0.434 201 V N 2.124 122.183 119.914 0.241 0.000 2.380 201 V HA -0.252 3.938 4.120 0.116 0.000 0.251 201 V C 2.061 178.385 176.094 0.382 0.000 1.063 201 V CA 2.099 64.611 62.300 0.353 0.000 1.055 201 V CB -0.595 31.414 31.823 0.309 0.000 0.657 201 V HN 0.428 nan 8.190 nan 0.000 0.455 202 N N -0.239 118.611 118.700 0.250 0.000 2.216 202 N HA -0.071 4.739 4.740 0.116 0.000 0.183 202 N C 1.636 177.292 175.510 0.243 0.000 1.017 202 N CA 1.589 54.780 53.050 0.235 0.000 0.861 202 N CB -0.475 38.092 38.487 0.134 0.000 0.986 202 N HN 0.440 nan 8.380 nan 0.000 0.428 203 V N 0.316 120.347 119.914 0.194 0.000 2.343 203 V HA -0.146 4.043 4.120 0.116 0.000 0.247 203 V C 2.285 178.465 176.094 0.143 0.000 1.051 203 V CA 1.084 63.491 62.300 0.178 0.000 1.036 203 V CB -0.511 31.439 31.823 0.211 0.000 0.654 203 V HN 0.076 nan 8.190 nan 0.000 0.451 204 V N 0.396 120.346 119.914 0.059 0.000 2.343 204 V HA -0.265 3.924 4.120 0.116 0.000 0.247 204 V C 2.727 178.849 176.094 0.046 0.000 1.051 204 V CA 2.072 64.286 62.300 -0.143 0.000 1.036 204 V CB -1.108 30.448 31.823 -0.445 0.000 0.654 204 V HN 0.563 nan 8.190 nan 0.000 0.451 205 A N -0.599 122.436 122.820 0.357 0.000 1.933 205 A HA -0.251 4.139 4.320 0.116 0.000 0.218 205 A C 2.134 179.904 177.584 0.309 0.000 1.175 205 A CA 2.035 54.379 52.037 0.511 0.000 0.628 205 A CB -0.741 18.555 19.000 0.492 0.000 0.814 205 A HN 0.575 nan 8.150 nan 0.000 0.444 206 F N 0.555 120.555 119.950 0.083 0.000 2.102 206 F HA -0.164 4.449 4.527 0.143 0.000 0.298 206 F C 1.870 177.609 175.800 -0.102 0.000 1.105 206 F CA 1.810 59.783 58.000 -0.046 0.000 1.239 206 F CB -0.146 38.817 39.000 -0.062 0.000 0.991 206 F HN 0.146 nan 8.300 nan 0.000 0.474 207 L N -1.035 120.056 121.223 -0.221 0.000 2.141 207 L HA -0.240 4.170 4.340 0.116 0.000 0.209 207 L C 2.245 179.025 176.870 -0.151 0.000 1.094 207 L CA 1.036 55.618 54.840 -0.429 0.000 0.763 207 L CB -0.902 40.854 42.059 -0.505 0.000 0.908 207 L HN 0.178 nan 8.230 nan 0.000 0.437 208 Y N 0.003 120.278 120.300 -0.042 0.000 2.242 208 Y HA -0.191 4.427 4.550 0.113 0.000 0.291 208 Y C 2.618 178.492 175.900 -0.043 0.000 1.137 208 Y CA 1.014 59.122 58.100 0.013 0.000 1.181 208 Y CB -0.644 37.860 38.460 0.073 0.000 0.989 208 Y HN 0.111 nan 8.280 nan 0.000 0.527 209 A N -0.309 122.527 122.820 0.027 0.000 1.969 209 A HA -0.065 4.324 4.320 0.116 0.000 0.218 209 A C 2.434 179.930 177.584 -0.146 0.000 1.169 209 A CA 1.521 53.495 52.037 -0.106 0.000 0.635 209 A CB -1.083 17.795 19.000 -0.204 0.000 0.810 209 A HN 0.383 nan 8.150 nan 0.000 0.445 210 A N 0.227 122.918 122.820 -0.215 0.000 1.877 210 A HA -0.079 4.310 4.320 0.116 0.000 0.216 210 A C 2.098 179.694 177.584 0.020 0.000 1.186 210 A CA 1.509 53.469 52.037 -0.129 0.000 0.620 210 A CB -0.598 18.324 19.000 -0.131 0.000 0.822 210 A HN 0.489 nan 8.150 nan 0.000 0.443 211 I N -0.214 120.397 120.570 0.069 0.000 2.179 211 I HA -0.265 3.974 4.170 0.116 0.000 0.242 211 I C 2.251 178.376 176.117 0.013 0.000 1.088 211 I CA 1.165 62.472 61.300 0.012 0.000 1.357 211 I CB -0.413 37.605 38.000 0.031 0.000 1.051 211 I HN 0.266 nan 8.210 nan 0.000 0.409 212 L N 0.240 121.484 121.223 0.035 0.000 2.261 212 L HA -0.187 4.223 4.340 0.116 0.000 0.216 212 L C 0.565 177.432 176.870 -0.005 0.000 1.114 212 L CA 1.007 55.861 54.840 0.022 0.000 0.777 212 L CB -0.783 41.265 42.059 -0.019 0.000 0.910 212 L HN 0.356 nan 8.230 nan 0.000 0.440 213 N N -1.094 117.595 118.700 -0.018 0.000 2.502 213 N HA 0.288 5.098 4.740 0.116 0.000 0.280 213 N C 0.757 176.266 175.510 -0.002 0.000 1.223 213 N CA 0.003 53.045 53.050 -0.013 0.000 0.966 213 N CB 0.649 39.124 38.487 -0.021 0.000 1.203 213 N HN -0.109 nan 8.380 nan 0.000 0.565 214 G N -0.723 108.083 108.800 0.009 0.000 3.340 214 G HA2 0.015 4.044 3.960 0.116 0.000 0.240 214 G HA3 0.015 4.044 3.960 0.116 0.000 0.240 214 G C -0.451 174.467 174.900 0.030 0.000 1.327 214 G CA 0.110 45.216 45.100 0.010 0.000 1.170 214 G HN 0.489 nan 8.290 nan 0.000 0.520 215 C N 1.926 121.250 119.300 0.039 0.000 2.250 215 C HA 0.656 5.186 4.460 0.116 0.000 0.319 215 C C 1.163 176.128 174.990 -0.041 0.000 1.124 215 C CA -0.051 59.029 59.018 0.104 0.000 1.527 215 C CB -0.506 27.351 27.740 0.194 0.000 2.001 215 C HN 0.410 nan 8.230 nan 0.000 0.435 216 T N 1.407 115.791 114.554 -0.282 0.000 3.399 216 T HA 0.090 4.510 4.350 0.116 0.000 0.305 216 T C 1.250 175.422 174.700 -0.880 0.000 0.983 216 T CA -0.291 61.287 62.100 -0.870 0.000 0.967 216 T CB -0.567 67.937 68.868 -0.607 0.000 1.186 216 T HN 0.907 nan 8.240 nan 0.000 0.504 217 W N 1.600 122.664 121.300 -0.392 0.000 2.364 217 W HA -0.038 4.631 4.660 0.016 0.000 0.281 217 W C 1.383 177.770 176.519 -0.220 0.000 1.219 217 W CA 0.565 57.778 57.345 -0.220 0.000 1.220 217 W CB -1.023 28.405 29.460 -0.052 0.000 1.127 217 W HN 0.588 nan 8.180 nan 0.000 0.556 218 W N 0.807 121.517 121.300 -0.985 0.000 3.003 218 W HA 0.351 5.046 4.660 0.058 0.000 0.257 218 W C 0.606 176.846 176.519 -0.466 0.000 1.308 218 W CA -0.617 56.159 57.345 -0.947 0.000 1.529 218 W CB -1.261 27.239 29.460 -1.600 0.000 1.115 218 W HN -0.286 nan 8.180 nan 0.000 0.659 219 L N 3.492 124.046 121.223 -1.115 0.000 2.433 219 L HA 0.132 4.542 4.340 0.116 0.000 0.275 219 L C 0.235 176.873 176.870 -0.386 0.000 1.128 219 L CA 0.708 55.052 54.840 -0.827 0.000 0.875 219 L CB 0.564 41.986 42.059 -1.061 0.000 1.171 219 L HN -0.144 nan 8.230 nan 0.000 0.463 220 K N 2.481 122.740 120.400 -0.235 0.000 2.354 220 K HA 0.449 4.838 4.320 0.116 0.000 0.238 220 K C 0.751 177.218 176.600 -0.222 0.000 1.068 220 K CA -0.319 55.855 56.287 -0.190 0.000 0.925 220 K CB 1.278 33.696 32.500 -0.137 0.000 1.286 220 K HN 0.599 nan 8.250 nan 0.000 0.500 221 G N 0.006 108.672 108.800 -0.222 0.000 2.796 221 G HA2 -0.016 4.013 3.960 0.116 0.000 0.210 221 G HA3 -0.016 4.013 3.960 0.116 0.000 0.210 221 G C -0.144 174.589 174.900 -0.277 0.000 1.146 221 G CA 0.037 45.006 45.100 -0.217 0.000 0.779 221 G HN 0.389 nan 8.290 nan 0.000 0.535 222 E N 1.104 121.052 120.200 -0.421 0.000 2.413 222 E HA 0.316 4.736 4.350 0.116 0.000 0.263 222 E C 0.029 176.338 176.600 -0.484 0.000 1.015 222 E CA 0.480 56.560 56.400 -0.533 0.000 0.916 222 E CB 0.761 29.919 29.700 -0.905 0.000 0.947 222 E HN 0.109 nan 8.360 nan 0.000 0.440 223 K N 2.143 122.330 120.400 -0.355 0.000 2.274 223 K HA 0.358 4.747 4.320 0.116 0.000 0.262 223 K C -0.958 175.443 176.600 -0.333 0.000 0.961 223 K CA -1.095 54.991 56.287 -0.335 0.000 0.833 223 K CB 1.437 33.698 32.500 -0.399 0.000 1.102 223 K HN 0.238 nan 8.250 nan 0.000 0.436 224 L N 4.683 125.795 121.223 -0.186 0.000 2.276 224 L HA 0.394 4.803 4.340 0.116 0.000 0.286 224 L C -0.985 175.863 176.870 -0.037 0.000 1.024 224 L CA -0.340 54.460 54.840 -0.067 0.000 0.826 224 L CB 0.127 42.217 42.059 0.052 0.000 1.211 224 L HN 0.359 nan 8.230 nan 0.000 0.422 225 F N 4.249 124.310 119.950 0.185 0.000 2.563 225 F HA 0.050 4.648 4.527 0.119 0.000 0.363 225 F C 1.675 177.573 175.800 0.163 0.000 1.123 225 F CA 0.184 58.284 58.000 0.167 0.000 1.307 225 F CB 0.390 39.516 39.000 0.210 0.000 1.115 225 F HN 0.336 nan 8.300 nan 0.000 0.592 226 V N 1.930 122.039 119.914 0.324 0.000 2.278 226 V HA -0.304 3.886 4.120 0.116 0.000 0.251 226 V C 2.173 178.412 176.094 0.242 0.000 1.062 226 V CA 2.070 64.512 62.300 0.237 0.000 1.038 226 V CB -0.434 31.489 31.823 0.167 0.000 0.646 226 V HN 0.705 nan 8.190 nan 0.000 0.447 227 E N -0.602 119.681 120.200 0.138 0.000 2.058 227 E HA -0.218 4.201 4.350 0.116 0.000 0.194 227 E C 2.184 178.806 176.600 0.037 0.000 0.997 227 E CA 1.606 58.014 56.400 0.014 0.000 0.801 227 E CB -0.562 29.038 29.700 -0.167 0.000 0.746 227 E HN 0.703 nan 8.360 nan 0.000 0.450 228 H N -0.863 118.335 119.070 0.213 0.000 2.389 228 H HA -0.108 4.517 4.556 0.116 0.000 0.299 228 H C 2.059 177.501 175.328 0.191 0.000 1.081 228 H CA 1.260 57.419 56.048 0.185 0.000 1.345 228 H CB -0.525 29.353 29.762 0.195 0.000 1.393 228 H HN 0.266 nan 8.280 nan 0.000 0.520 229 Y N 2.521 122.961 120.300 0.233 0.000 2.145 229 Y HA -0.206 4.413 4.550 0.116 0.000 0.286 229 Y C 2.020 178.071 175.900 0.252 0.000 1.145 229 Y CA 1.340 59.550 58.100 0.185 0.000 1.148 229 Y CB -0.215 38.305 38.460 0.100 0.000 0.981 229 Y HN 0.040 nan 8.280 nan 0.000 0.507 230 N N 0.722 119.598 118.700 0.293 0.000 2.289 230 N HA -0.198 4.612 4.740 0.116 0.000 0.184 230 N C 1.778 177.331 175.510 0.072 0.000 1.016 230 N CA 1.486 54.646 53.050 0.183 0.000 0.872 230 N CB -0.391 38.220 38.487 0.207 0.000 0.973 230 N HN 0.652 nan 8.380 nan 0.000 0.433 231 E N -0.555 119.704 120.200 0.100 0.000 2.072 231 E HA -0.171 4.249 4.350 0.116 0.000 0.191 231 E C 1.791 178.424 176.600 0.055 0.000 0.985 231 E CA 0.724 57.174 56.400 0.082 0.000 0.801 231 E CB -0.134 29.642 29.700 0.128 0.000 0.750 231 E HN 0.451 nan 8.360 nan 0.000 0.452 232 W N 1.062 122.273 121.300 -0.149 0.000 2.388 232 W HA -0.048 4.683 4.660 0.117 0.000 0.294 232 W C 2.096 178.462 176.519 -0.255 0.000 1.212 232 W CA 1.949 59.170 57.345 -0.207 0.000 1.271 232 W CB -0.322 28.968 29.460 -0.282 0.000 1.126 232 W HN 0.146 nan 8.180 nan 0.000 0.535 233 A N 0.320 122.974 122.820 -0.277 0.000 1.883 233 A HA -0.325 4.064 4.320 0.116 0.000 0.217 233 A C 2.037 179.470 177.584 -0.252 0.000 1.186 233 A CA 2.047 53.868 52.037 -0.358 0.000 0.624 233 A CB -1.367 17.556 19.000 -0.129 0.000 0.822 233 A HN 0.559 nan 8.150 nan 0.000 0.444 234 Q N -0.729 118.988 119.800 -0.139 0.000 2.234 234 Q HA -0.122 4.288 4.340 0.116 0.000 0.206 234 Q C 1.682 177.596 176.000 -0.143 0.000 0.980 234 Q CA 1.529 57.277 55.803 -0.092 0.000 0.869 234 Q CB -0.259 28.456 28.738 -0.039 0.000 0.912 234 Q HN 0.612 nan 8.270 nan 0.000 0.436 235 A N -0.504 122.176 122.820 -0.233 0.000 2.348 235 A HA 0.150 4.540 4.320 0.116 0.000 0.224 235 A C 0.382 177.764 177.584 -0.336 0.000 1.227 235 A CA -0.003 51.894 52.037 -0.234 0.000 0.885 235 A CB 0.253 19.139 19.000 -0.189 0.000 0.933 235 A HN 0.414 nan 8.150 nan 0.000 0.506 236 N N -1.028 117.380 118.700 -0.486 0.000 2.241 236 N HA 0.350 5.159 4.740 0.116 0.000 0.238 236 N C 0.622 176.016 175.510 -0.194 0.000 1.244 236 N CA 0.672 53.429 53.050 -0.488 0.000 0.880 236 N CB 1.123 38.929 38.487 -1.136 0.000 1.179 236 N HN 0.393 nan 8.380 nan 0.000 0.513 237 G N 0.221 108.931 108.800 -0.150 0.000 2.160 237 G HA2 -0.278 3.751 3.960 0.116 0.000 0.244 237 G HA3 -0.278 3.751 3.960 0.116 0.000 0.244 237 G C -0.341 174.451 174.900 -0.181 0.000 1.022 237 G CA -0.063 44.957 45.100 -0.134 0.000 0.741 237 G HN 0.274 nan 8.290 nan 0.000 0.508 238 F N 0.510 120.361 119.950 -0.166 0.000 2.561 238 F HA 0.667 5.262 4.527 0.113 0.000 0.321 238 F C 1.178 176.986 175.800 0.013 0.000 1.065 238 F CA -0.069 57.912 58.000 -0.031 0.000 0.934 238 F CB 1.844 40.879 39.000 0.058 0.000 1.215 238 F HN 0.196 nan 8.300 nan 0.000 0.471 239 T N -0.015 114.687 114.554 0.247 0.000 2.816 239 T HA 0.679 5.099 4.350 0.116 0.000 0.282 239 T C 0.083 174.956 174.700 0.289 0.000 0.993 239 T CA -0.841 61.371 62.100 0.188 0.000 0.994 239 T CB 1.195 70.142 68.868 0.133 0.000 1.025 239 T HN 0.756 nan 8.240 nan 0.000 0.529 240 A N 1.699 124.654 122.820 0.225 0.000 2.351 240 A HA 0.558 4.948 4.320 0.116 0.000 0.257 240 A C 0.278 178.031 177.584 0.282 0.000 1.087 240 A CA -0.740 51.459 52.037 0.271 0.000 0.798 240 A CB -0.131 18.979 19.000 0.183 0.000 1.033 240 A HN 0.936 nan 8.150 nan 0.000 0.488 241 M N 1.993 121.778 119.600 0.309 0.000 2.217 241 M HA 0.392 4.942 4.480 0.116 0.000 0.354 241 M C -0.377 176.026 176.300 0.172 0.000 1.225 241 M CA 0.283 55.697 55.300 0.189 0.000 1.137 241 M CB -0.082 32.555 32.600 0.062 0.000 1.576 241 M HN 0.845 nan 8.290 nan 0.000 0.461 242 N N 1.907 120.712 118.700 0.176 0.000 2.591 242 N HA 0.648 5.458 4.740 0.116 0.000 0.263 242 N C -0.583 175.029 175.510 0.169 0.000 1.308 242 N CA 0.414 53.555 53.050 0.152 0.000 0.837 242 N CB 1.630 40.192 38.487 0.125 0.000 1.548 242 N HN 0.930 nan 8.380 nan 0.000 0.493 243 G N 1.206 110.082 108.800 0.127 0.000 2.338 243 G HA2 -0.267 3.762 3.960 0.116 0.000 0.296 243 G HA3 -0.267 3.762 3.960 0.116 0.000 0.296 243 G C 0.343 175.346 174.900 0.171 0.000 1.040 243 G CA 0.933 46.094 45.100 0.101 0.000 1.004 243 G HN 0.689 nan 8.290 nan 0.000 0.509 244 E N 0.166 120.496 120.200 0.217 0.000 2.160 244 E HA -0.041 4.379 4.350 0.116 0.000 0.195 244 E C 1.982 178.736 176.600 0.258 0.000 0.991 244 E CA 1.368 57.952 56.400 0.306 0.000 0.810 244 E CB -0.063 29.752 29.700 0.192 0.000 0.742 244 E HN 0.552 nan 8.360 nan 0.000 0.466 245 D N 0.479 120.962 120.400 0.138 0.000 2.149 245 D HA -0.141 4.569 4.640 0.116 0.000 0.198 245 D C 1.827 178.153 176.300 0.044 0.000 0.990 245 D CA 1.442 55.492 54.000 0.084 0.000 0.839 245 D CB -0.418 40.412 40.800 0.050 0.000 0.948 245 D HN 0.250 nan 8.370 nan 0.000 0.460 246 A N 0.256 123.065 122.820 -0.017 0.000 1.978 246 A HA -0.171 4.219 4.320 0.116 0.000 0.220 246 A C 1.669 179.127 177.584 -0.210 0.000 1.170 246 A CA 0.895 52.838 52.037 -0.157 0.000 0.636 246 A CB -0.931 17.896 19.000 -0.289 0.000 0.810 246 A HN 0.185 nan 8.150 nan 0.000 0.448 247 F N 1.163 121.115 119.950 0.003 0.000 2.816 247 F HA -0.040 4.556 4.527 0.115 0.000 0.302 247 F C 2.494 178.226 175.800 -0.115 0.000 1.178 247 F CA 0.642 58.608 58.000 -0.057 0.000 1.421 247 F CB -0.411 38.612 39.000 0.038 0.000 1.114 247 F HN 0.362 nan 8.300 nan 0.000 0.573 248 S N 0.720 116.460 115.700 0.067 0.000 2.359 248 S HA -0.309 4.231 4.470 0.116 0.000 0.223 248 S C 2.141 176.721 174.600 -0.033 0.000 1.039 248 S CA 1.574 59.787 58.200 0.022 0.000 1.042 248 S CB -1.068 62.137 63.200 0.009 0.000 0.915 248 S HN 0.542 nan 8.310 nan 0.000 0.439 249 I N 1.116 121.654 120.570 -0.053 0.000 2.226 249 I HA -0.147 4.092 4.170 0.116 0.000 0.245 249 I C 2.314 178.375 176.117 -0.094 0.000 1.100 249 I CA 1.460 62.708 61.300 -0.086 0.000 1.374 249 I CB -0.138 37.819 38.000 -0.072 0.000 1.057 249 I HN 0.328 nan 8.210 nan 0.000 0.413 250 L N 0.531 121.681 121.223 -0.121 0.000 2.072 250 L HA -0.123 4.287 4.340 0.116 0.000 0.205 250 L C 2.820 179.483 176.870 -0.345 0.000 1.079 250 L CA 1.152 55.836 54.840 -0.261 0.000 0.752 250 L CB -0.814 40.844 42.059 -0.669 0.000 0.906 250 L HN 0.289 nan 8.230 nan 0.000 0.436 251 A N 0.123 122.756 122.820 -0.311 0.000 1.902 251 A HA -0.147 4.242 4.320 0.116 0.000 0.217 251 A C 2.520 180.117 177.584 0.022 0.000 1.181 251 A CA 1.679 53.711 52.037 -0.008 0.000 0.623 251 A CB -0.646 18.406 19.000 0.086 0.000 0.818 251 A HN 0.388 nan 8.150 nan 0.000 0.443 252 A N -0.547 122.258 122.820 -0.025 0.000 1.930 252 A HA -0.119 4.271 4.320 0.116 0.000 0.217 252 A C 2.080 179.645 177.584 -0.032 0.000 1.175 252 A CA 2.208 54.228 52.037 -0.029 0.000 0.627 252 A CB -0.345 18.622 19.000 -0.056 0.000 0.815 252 A HN 0.400 nan 8.150 nan 0.000 0.443 253 K N -0.306 120.068 120.400 -0.044 0.000 2.103 253 K HA -0.073 4.316 4.320 0.116 0.000 0.204 253 K C 2.036 178.667 176.600 0.053 0.000 1.052 253 K CA 1.942 58.217 56.287 -0.020 0.000 0.945 253 K CB -0.325 32.168 32.500 -0.013 0.000 0.722 253 K HN 0.638 nan 8.250 nan 0.000 0.443 254 T N -4.549 110.059 114.554 0.090 0.000 3.037 254 T HA 0.197 4.616 4.350 0.116 0.000 0.252 254 T C 1.408 176.147 174.700 0.065 0.000 1.073 254 T CA 0.477 62.643 62.100 0.109 0.000 1.091 254 T CB 0.186 69.183 68.868 0.215 0.000 0.935 254 T HN 0.251 nan 8.240 nan 0.000 0.488 255 G N 0.789 109.625 108.800 0.059 0.000 2.148 255 G HA2 -0.201 3.828 3.960 0.116 0.000 0.254 255 G HA3 -0.201 3.828 3.960 0.116 0.000 0.254 255 G C -0.010 174.909 174.900 0.032 0.000 0.981 255 G CA 0.068 45.185 45.100 0.029 0.000 0.670 255 G HN 0.790 nan 8.290 nan 0.000 0.528 256 V N 1.524 121.492 119.914 0.090 0.000 2.384 256 V HA 0.516 4.706 4.120 0.116 0.000 0.287 256 V C 1.307 177.483 176.094 0.137 0.000 1.020 256 V CA -0.766 61.571 62.300 0.061 0.000 0.850 256 V CB 1.138 32.965 31.823 0.007 0.000 0.987 256 V HN 0.913 nan 8.190 nan 0.000 0.436 257 C N 3.859 123.188 119.300 0.048 0.000 2.595 257 C HA 0.519 5.049 4.460 0.116 0.000 0.384 257 C C 1.875 176.871 174.990 0.010 0.000 1.289 257 C CA -0.427 58.629 59.018 0.063 0.000 2.372 257 C CB 0.425 28.173 27.740 0.013 0.000 2.593 257 C HN 0.657 nan 8.230 nan 0.000 0.639 258 V N 1.937 121.870 119.914 0.032 0.000 2.392 258 V HA -0.169 4.020 4.120 0.116 0.000 0.249 258 V C 2.613 178.613 176.094 -0.156 0.000 1.059 258 V CA 2.506 64.746 62.300 -0.100 0.000 1.051 258 V CB -0.972 30.806 31.823 -0.075 0.000 0.658 258 V HN 0.948 nan 8.190 nan 0.000 0.455 259 E N 0.145 120.284 120.200 -0.101 0.000 2.130 259 E HA -0.215 4.205 4.350 0.116 0.000 0.196 259 E C 2.353 178.863 176.600 -0.149 0.000 0.998 259 E CA 1.272 57.594 56.400 -0.130 0.000 0.806 259 E CB -0.342 29.261 29.700 -0.163 0.000 0.738 259 E HN 0.536 nan 8.360 nan 0.000 0.459 260 R N -0.426 119.984 120.500 -0.150 0.000 2.115 260 R HA -0.026 4.384 4.340 0.116 0.000 0.226 260 R C 1.838 178.072 176.300 -0.110 0.000 1.100 260 R CA 0.669 56.682 56.100 -0.145 0.000 0.980 260 R CB -0.159 30.047 30.300 -0.157 0.000 0.875 260 R HN 0.120 nan 8.270 nan 0.000 0.445 261 L N 0.238 121.353 121.223 -0.179 0.000 2.179 261 L HA -0.066 4.344 4.340 0.116 0.000 0.208 261 L C 2.046 178.781 176.870 -0.225 0.000 1.096 261 L CA 1.305 56.019 54.840 -0.211 0.000 0.779 261 L CB -0.310 41.506 42.059 -0.405 0.000 0.922 261 L HN 0.125 nan 8.230 nan 0.000 0.443 262 L N -1.311 119.758 121.223 -0.258 0.000 2.093 262 L HA -0.222 4.188 4.340 0.116 0.000 0.208 262 L C 2.682 179.458 176.870 -0.157 0.000 1.085 262 L CA 1.094 55.735 54.840 -0.331 0.000 0.755 262 L CB -0.759 41.065 42.059 -0.393 0.000 0.904 262 L HN 0.432 nan 8.230 nan 0.000 0.435 263 H N 0.551 119.504 119.070 -0.195 0.000 2.357 263 H HA -0.109 4.515 4.556 0.113 0.000 0.301 263 H C 2.098 177.309 175.328 -0.195 0.000 1.082 263 H CA 1.535 57.468 56.048 -0.192 0.000 1.342 263 H CB 0.373 30.034 29.762 -0.169 0.000 1.389 263 H HN 0.297 nan 8.280 nan 0.000 0.511 264 A N 1.331 124.151 122.820 -0.001 0.000 1.902 264 A HA -0.100 4.290 4.320 0.116 0.000 0.217 264 A C 2.791 180.276 177.584 -0.166 0.000 1.181 264 A CA 1.296 53.320 52.037 -0.021 0.000 0.623 264 A CB -0.758 18.283 19.000 0.068 0.000 0.818 264 A HN 0.435 nan 8.150 nan 0.000 0.443 265 I N -0.737 119.706 120.570 -0.211 0.000 2.127 265 I HA -0.336 3.904 4.170 0.116 0.000 0.241 265 I C 2.835 178.726 176.117 -0.377 0.000 1.075 265 I CA 1.976 63.145 61.300 -0.218 0.000 1.334 265 I CB -0.441 37.461 38.000 -0.165 0.000 1.040 265 I HN 0.524 nan 8.210 nan 0.000 0.405 266 Q N 0.559 119.954 119.800 -0.675 0.000 2.181 266 Q HA -0.198 4.211 4.340 0.116 0.000 0.205 266 Q C 2.186 177.863 176.000 -0.538 0.000 0.980 266 Q CA 1.832 56.967 55.803 -1.114 0.000 0.862 266 Q CB 0.159 28.123 28.738 -1.290 0.000 0.905 266 Q HN 0.403 nan 8.270 nan 0.000 0.429 267 V N 0.342 120.032 119.914 -0.372 0.000 2.379 267 V HA -0.187 4.003 4.120 0.116 0.000 0.243 267 V C 2.152 178.238 176.094 -0.012 0.000 1.035 267 V CA 1.092 63.286 62.300 -0.176 0.000 1.035 267 V CB -0.344 31.397 31.823 -0.136 0.000 0.673 267 V HN 0.356 nan 8.190 nan 0.000 0.457 268 L N 0.805 122.033 121.223 0.008 0.000 2.362 268 L HA -0.114 4.296 4.340 0.116 0.000 0.219 268 L C 2.266 179.316 176.870 0.301 0.000 1.134 268 L CA 1.135 56.081 54.840 0.176 0.000 0.807 268 L CB -0.683 41.427 42.059 0.084 0.000 0.927 268 L HN 0.418 nan 8.230 nan 0.000 0.447 269 N N 0.493 119.310 118.700 0.195 0.000 2.381 269 N HA -0.171 4.639 4.740 0.116 0.000 0.182 269 N C 1.445 177.096 175.510 0.235 0.000 1.025 269 N CA 0.958 54.174 53.050 0.277 0.000 0.888 269 N CB -0.015 38.693 38.487 0.369 0.000 0.965 269 N HN 0.243 nan 8.380 nan 0.000 0.438 270 N N -0.157 118.658 118.700 0.192 0.000 2.515 270 N HA 0.097 4.907 4.740 0.116 0.000 0.185 270 N C 0.337 175.948 175.510 0.169 0.000 1.109 270 N CA 0.975 54.121 53.050 0.160 0.000 0.903 270 N CB 0.330 38.891 38.487 0.124 0.000 0.969 270 N HN 0.340 nan 8.380 nan 0.000 0.450 271 G N -0.118 108.824 108.800 0.236 0.000 2.465 271 G HA2 -0.109 3.921 3.960 0.116 0.000 0.681 271 G HA3 -0.109 3.921 3.960 0.116 0.000 0.681 271 G C -0.399 174.803 174.900 0.504 0.000 1.340 271 G CA -0.823 44.432 45.100 0.259 0.000 0.884 271 G HN -0.034 nan 8.290 nan 0.000 0.650 272 F N 1.285 121.335 119.950 0.168 0.000 2.664 272 F HA 0.343 4.944 4.527 0.125 0.000 0.296 272 F C 2.266 178.152 175.800 0.143 0.000 1.125 272 F CA 0.858 59.010 58.000 0.253 0.000 1.444 272 F CB -0.122 39.041 39.000 0.271 0.000 1.114 272 F HN 1.855 nan 8.300 nan 0.000 0.576 273 G N 0.481 109.441 108.800 0.267 0.000 2.333 273 G HA2 0.036 4.066 3.960 0.116 0.000 0.296 273 G HA3 0.036 4.066 3.960 0.116 0.000 0.296 273 G C 1.265 176.195 174.900 0.050 0.000 1.059 273 G CA 0.395 45.570 45.100 0.124 0.000 1.050 273 G HN 1.128 nan 8.290 nan 0.000 0.508 274 G N -1.228 107.613 108.800 0.068 0.000 2.284 274 G HA2 -0.290 3.740 3.960 0.116 0.000 0.247 274 G HA3 -0.290 3.740 3.960 0.116 0.000 0.247 274 G C 0.666 175.559 174.900 -0.011 0.000 1.012 274 G CA 1.254 46.364 45.100 0.017 0.000 0.618 274 G HN 1.034 nan 8.290 nan 0.000 0.521 275 K N 0.531 120.894 120.400 -0.062 0.000 2.098 275 K HA 0.619 5.009 4.320 0.116 0.000 0.244 275 K C 0.362 177.069 176.600 0.178 0.000 1.014 275 K CA -0.203 55.964 56.287 -0.200 0.000 0.917 275 K CB 0.611 32.552 32.500 -0.933 0.000 1.072 275 K HN 0.455 nan 8.250 nan 0.000 0.477 276 Q N 0.605 120.538 119.800 0.221 0.000 2.433 276 Q HA 0.534 4.944 4.340 0.116 0.000 0.279 276 Q C -0.918 175.452 176.000 0.615 0.000 1.105 276 Q CA -0.745 55.344 55.803 0.476 0.000 0.815 276 Q CB 2.325 31.234 28.738 0.286 0.000 1.403 276 Q HN 0.400 nan 8.270 nan 0.000 0.435 277 I N 2.391 123.338 120.570 0.627 0.000 2.439 277 I HA 0.202 4.442 4.170 0.116 0.000 0.283 277 I C -0.158 176.239 176.117 0.466 0.000 1.023 277 I CA -0.469 61.099 61.300 0.447 0.000 1.100 277 I CB 1.066 39.155 38.000 0.149 0.000 1.238 277 I HN 0.681 nan 8.210 nan 0.000 0.445 278 L N 6.387 127.788 121.223 0.296 0.000 4.001 278 L HA -0.313 4.097 4.340 0.116 0.000 0.413 278 L C 1.168 178.194 176.870 0.262 0.000 1.185 278 L CA 0.816 55.809 54.840 0.254 0.000 0.963 278 L CB -1.641 40.549 42.059 0.218 0.000 1.976 278 L HN 1.117 nan 8.230 nan 0.000 0.939 279 G N -2.612 106.308 108.800 0.200 0.000 2.195 279 G HA2 -0.321 3.709 3.960 0.116 0.000 0.246 279 G HA3 -0.321 3.709 3.960 0.116 0.000 0.246 279 G C -0.020 174.838 174.900 -0.069 0.000 0.984 279 G CA 0.251 45.356 45.100 0.008 0.000 0.633 279 G HN 0.362 nan 8.290 nan 0.000 0.525 280 Y N 0.688 121.157 120.300 0.282 0.000 2.376 280 Y HA 0.620 5.231 4.550 0.102 0.000 0.325 280 Y C 1.486 177.550 175.900 0.273 0.000 1.199 280 Y CA 0.079 58.320 58.100 0.236 0.000 1.206 280 Y CB 2.041 40.644 38.460 0.239 0.000 1.229 280 Y HN -0.004 nan 8.280 nan 0.000 0.480 281 S N 0.349 116.164 115.700 0.191 0.000 2.557 281 S HA 0.156 4.696 4.470 0.116 0.000 0.223 281 S C -0.352 173.834 174.600 -0.689 0.000 0.969 281 S CA 0.035 58.232 58.200 -0.005 0.000 0.927 281 S CB -0.214 62.986 63.200 0.001 0.000 0.806 281 S HN 0.646 nan 8.310 nan 0.000 0.489 282 S N 0.075 115.281 115.700 -0.823 0.000 2.587 282 S HA 0.557 5.097 4.470 0.116 0.000 0.269 282 S C -0.799 173.497 174.600 -0.507 0.000 1.154 282 S CA -1.044 56.503 58.200 -1.088 0.000 0.824 282 S CB 0.457 63.385 63.200 -0.453 0.000 1.118 282 S HN 0.146 nan 8.310 nan 0.000 0.462 283 L N 2.357 123.458 121.223 -0.204 0.000 2.543 283 L HA 0.201 4.611 4.340 0.116 0.000 0.285 283 L C 0.556 177.240 176.870 -0.310 0.000 1.236 283 L CA 0.130 54.964 54.840 -0.010 0.000 0.871 283 L CB 0.069 42.230 42.059 0.170 0.000 1.121 283 L HN 0.720 nan 8.230 nan 0.000 0.501 284 N N 2.370 120.648 118.700 -0.703 0.000 2.342 284 N HA 0.128 4.938 4.740 0.116 0.000 0.293 284 N C -0.779 174.442 175.510 -0.482 0.000 1.026 284 N CA -0.494 52.067 53.050 -0.815 0.000 0.857 284 N CB 1.763 39.309 38.487 -1.568 0.000 1.256 284 N HN 0.604 nan 8.380 nan 0.000 0.484 285 D N 1.859 122.102 120.400 -0.262 0.000 2.593 285 D HA 0.102 4.812 4.640 0.116 0.000 0.241 285 D C 0.105 176.339 176.300 -0.111 0.000 1.257 285 D CA 0.015 53.949 54.000 -0.109 0.000 0.828 285 D CB 0.074 40.824 40.800 -0.084 0.000 1.049 285 D HN 0.551 nan 8.370 nan 0.000 0.490 286 E N -0.435 119.654 120.200 -0.185 0.000 2.385 286 E HA 0.079 4.499 4.350 0.116 0.000 0.194 286 E C -0.317 176.030 176.600 -0.423 0.000 1.013 286 E CA 0.310 56.505 56.400 -0.342 0.000 0.866 286 E CB 0.268 29.652 29.700 -0.526 0.000 0.832 286 E HN 0.255 nan 8.360 nan 0.000 0.500 287 F N 1.187 121.120 119.950 -0.028 0.000 2.427 287 F HA 0.174 4.781 4.527 0.134 0.000 0.346 287 F C 0.814 176.657 175.800 0.071 0.000 1.120 287 F CA -1.040 56.983 58.000 0.038 0.000 1.033 287 F CB 1.338 40.396 39.000 0.097 0.000 1.126 287 F HN -0.225 nan 8.300 nan 0.000 0.462 288 S N 2.731 118.552 115.700 0.201 0.000 2.669 288 S HA 0.471 5.011 4.470 0.116 0.000 0.270 288 S C 1.181 175.877 174.600 0.159 0.000 1.225 288 S CA -0.737 57.554 58.200 0.150 0.000 0.991 288 S CB 0.854 64.098 63.200 0.073 0.000 0.987 288 S HN 0.603 nan 8.310 nan 0.000 0.552 289 I N 1.359 121.983 120.570 0.090 0.000 2.208 289 I HA -0.249 3.991 4.170 0.116 0.000 0.245 289 I C 2.020 178.151 176.117 0.023 0.000 1.097 289 I CA 1.600 62.912 61.300 0.021 0.000 1.363 289 I CB -1.001 36.847 38.000 -0.252 0.000 1.051 289 I HN 0.641 nan 8.210 nan 0.000 0.413 290 N N 1.074 119.784 118.700 0.016 0.000 2.069 290 N HA -0.203 4.607 4.740 0.116 0.000 0.191 290 N C 1.728 177.269 175.510 0.052 0.000 1.031 290 N CA 1.441 54.505 53.050 0.024 0.000 0.852 290 N CB -0.300 38.198 38.487 0.019 0.000 1.018 290 N HN 0.412 nan 8.380 nan 0.000 0.423 291 E N 0.105 120.356 120.200 0.085 0.000 2.051 291 E HA -0.118 4.302 4.350 0.116 0.000 0.192 291 E C 1.924 178.584 176.600 0.101 0.000 0.991 291 E CA 1.026 57.497 56.400 0.118 0.000 0.799 291 E CB -0.067 29.754 29.700 0.202 0.000 0.748 291 E HN 0.102 nan 8.360 nan 0.000 0.449 292 V N 1.387 121.362 119.914 0.101 0.000 2.295 292 V HA -0.242 3.947 4.120 0.116 0.000 0.246 292 V C 2.599 178.645 176.094 -0.080 0.000 1.049 292 V CA 1.824 64.134 62.300 0.016 0.000 1.024 292 V CB -0.620 31.239 31.823 0.061 0.000 0.648 292 V HN 0.294 nan 8.190 nan 0.000 0.447 293 V N -0.642 119.261 119.914 -0.018 0.000 2.490 293 V HA -0.220 3.970 4.120 0.116 0.000 0.250 293 V C 2.382 178.479 176.094 0.005 0.000 1.061 293 V CA 2.421 64.727 62.300 0.010 0.000 1.064 293 V CB -0.863 31.039 31.823 0.131 0.000 0.670 293 V HN 0.496 nan 8.190 nan 0.000 0.461 294 K N 0.770 121.179 120.400 0.016 0.000 2.062 294 K HA -0.092 4.298 4.320 0.116 0.000 0.205 294 K C 2.258 178.854 176.600 -0.008 0.000 1.051 294 K CA 1.856 58.160 56.287 0.027 0.000 0.941 294 K CB -0.493 32.030 32.500 0.038 0.000 0.719 294 K HN 0.639 nan 8.250 nan 0.000 0.440 295 Q N -0.951 118.827 119.800 -0.037 0.000 2.311 295 Q HA 0.021 4.431 4.340 0.116 0.000 0.203 295 Q C 1.738 177.653 176.000 -0.141 0.000 0.954 295 Q CA 0.912 56.683 55.803 -0.053 0.000 0.885 295 Q CB 0.127 28.851 28.738 -0.024 0.000 0.963 295 Q HN 0.328 nan 8.270 nan 0.000 0.471 296 M N -1.233 118.183 119.600 -0.306 0.000 2.429 296 M HA 0.053 4.603 4.480 0.116 0.000 0.265 296 M C 0.800 176.772 176.300 -0.546 0.000 1.120 296 M CA 1.235 56.187 55.300 -0.581 0.000 1.173 296 M CB 0.025 31.970 32.600 -1.091 0.000 1.343 296 M HN 0.149 nan 8.290 nan 0.000 0.464 297 F N -0.404 119.550 119.950 0.008 0.000 2.767 297 F HA 0.472 5.070 4.527 0.119 0.000 0.323 297 F C 1.507 177.311 175.800 0.005 0.000 1.091 297 F CA -0.059 57.942 58.000 0.003 0.000 1.192 297 F CB -0.621 38.375 39.000 -0.005 0.000 1.056 297 F HN 0.339 nan 8.300 nan 0.000 0.571 298 G N 1.429 110.304 108.800 0.126 0.000 2.160 298 G HA2 -0.226 3.803 3.960 0.116 0.000 0.251 298 G HA3 -0.226 3.803 3.960 0.116 0.000 0.251 298 G C -0.201 174.755 174.900 0.093 0.000 1.008 298 G CA 0.269 45.422 45.100 0.088 0.000 0.724 298 G HN 0.206 nan 8.290 nan 0.000 0.514 299 V N 0.103 120.090 119.914 0.122 0.000 2.483 299 V HA 0.566 4.755 4.120 0.116 0.000 0.295 299 V C 0.449 176.584 176.094 0.068 0.000 1.035 299 V CA -0.893 61.463 62.300 0.093 0.000 0.896 299 V CB 1.800 33.690 31.823 0.112 0.000 0.986 299 V HN 0.362 nan 8.190 nan 0.000 0.447 300 N N 0.000 118.726 118.700 0.044 0.000 1.763 300 N HA 0.000 4.810 4.740 0.116 0.000 0.220 300 N CA 0.000 53.069 53.050 0.031 0.000 0.885 300 N CB 0.000 38.501 38.487 0.023 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667