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 1yu4_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGN WNSTSNSGSR DATA SEQUENCE AANWNSGPSN SPANIGARGV CDHLIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.184 176.094 0.149 0.000 1.182 5 V CA 0.000 62.349 62.300 0.081 0.000 1.235 5 V CB 0.000 31.875 31.823 0.086 0.000 1.184 6 Q N 3.027 122.903 119.800 0.126 0.000 2.348 6 Q HA 0.752 5.092 4.340 -0.000 0.000 0.271 6 Q C -1.439 174.692 176.000 0.218 0.000 1.067 6 Q CA -0.553 55.369 55.803 0.198 0.000 0.839 6 Q CB 3.095 31.898 28.738 0.108 0.000 1.354 6 Q HN 0.626 nan 8.270 nan 0.000 0.447 7 F N 0.075 120.037 119.950 0.020 0.000 2.440 7 F HA 0.449 4.976 4.527 -0.000 0.000 0.328 7 F C 0.562 176.374 175.800 0.021 0.000 1.070 7 F CA -1.011 57.005 58.000 0.027 0.000 1.011 7 F CB 1.311 40.334 39.000 0.037 0.000 1.226 7 F HN 0.319 nan 8.300 nan 0.000 0.491 8 R N 0.833 121.424 120.500 0.152 0.000 2.484 8 R HA 0.450 4.790 4.340 -0.000 0.000 0.293 8 R C -0.401 175.956 176.300 0.095 0.000 1.023 8 R CA 0.352 56.493 56.100 0.068 0.000 1.037 8 R CB -0.003 30.307 30.300 0.018 0.000 0.951 8 R HN 0.794 nan 8.270 nan 0.000 0.418 9 G N 0.851 109.667 108.800 0.026 0.000 2.704 9 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 9 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 9 G C -1.259 173.622 174.900 -0.032 0.000 1.421 9 G CA -0.288 44.845 45.100 0.055 0.000 0.870 9 G HN 0.827 nan 8.290 nan 0.000 0.492 10 G N -1.023 107.788 108.800 0.018 0.000 2.606 10 G HA2 0.774 4.733 3.960 -0.000 0.000 0.300 10 G HA3 0.774 4.733 3.960 -0.000 0.000 0.300 10 G C 0.058 175.029 174.900 0.118 0.000 1.360 10 G CA 0.470 45.554 45.100 -0.027 0.000 0.783 10 G HN 1.312 nan 8.290 nan 0.000 0.484 11 T N -2.417 112.181 114.554 0.073 0.000 2.701 11 T HA 0.321 4.671 4.350 -0.000 0.000 0.303 11 T C 1.520 176.338 174.700 0.196 0.000 1.030 11 T CA 0.953 63.115 62.100 0.104 0.000 1.010 11 T CB 0.570 69.468 68.868 0.050 0.000 1.007 11 T HN 0.374 nan 8.240 nan 0.000 0.532 12 T N 0.787 115.418 114.554 0.128 0.000 2.821 12 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 12 T C 2.377 177.152 174.700 0.125 0.000 1.046 12 T CA 1.098 63.272 62.100 0.123 0.000 1.139 12 T CB -0.777 68.122 68.868 0.052 0.000 0.871 12 T HN 0.760 nan 8.240 nan 0.000 0.454 13 A N 1.442 124.310 122.820 0.081 0.000 1.898 13 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 13 A C 2.273 179.892 177.584 0.058 0.000 1.181 13 A CA 1.283 53.356 52.037 0.059 0.000 0.620 13 A CB -0.557 18.465 19.000 0.036 0.000 0.819 13 A HN 0.508 nan 8.150 nan 0.000 0.442 14 Q N -1.490 118.332 119.800 0.038 0.000 2.167 14 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 14 Q C 1.775 177.760 176.000 -0.025 0.000 0.970 14 Q CA 1.563 57.352 55.803 -0.024 0.000 0.855 14 Q CB -0.208 28.467 28.738 -0.105 0.000 0.911 14 Q HN 0.883 nan 8.270 nan 0.000 0.438 15 H N -0.430 118.664 119.070 0.041 0.000 2.495 15 H HA 0.042 4.598 4.556 -0.000 0.000 0.287 15 H C 1.881 177.295 175.328 0.143 0.000 1.033 15 H CA 0.843 56.959 56.048 0.114 0.000 1.307 15 H CB 0.215 30.041 29.762 0.107 0.000 1.401 15 H HN 0.297 nan 8.280 nan 0.000 0.555 16 A N 0.012 122.945 122.820 0.187 0.000 1.898 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 16 A C 2.374 180.012 177.584 0.090 0.000 1.181 16 A CA 1.930 54.037 52.037 0.116 0.000 0.620 16 A CB -0.770 18.274 19.000 0.074 0.000 0.819 16 A HN 0.541 nan 8.150 nan 0.000 0.442 17 T N -4.182 110.427 114.554 0.091 0.000 3.067 17 T HA 0.159 4.508 4.350 -0.000 0.000 0.257 17 T C 0.477 175.220 174.700 0.072 0.000 1.105 17 T CA -0.060 62.077 62.100 0.062 0.000 1.104 17 T CB -0.395 68.502 68.868 0.049 0.000 0.925 17 T HN 0.166 nan 8.240 nan 0.000 0.498 18 F N 3.771 123.691 119.950 -0.050 0.000 2.494 18 F HA 0.363 4.890 4.527 -0.000 0.000 0.369 18 F C -0.184 175.535 175.800 -0.135 0.000 1.098 18 F CA -0.356 57.578 58.000 -0.109 0.000 1.154 18 F CB 0.157 39.057 39.000 -0.166 0.000 1.103 18 F HN -0.090 nan 8.300 nan 0.000 0.549 19 T N 6.484 120.661 114.554 -0.629 0.000 2.853 19 T HA 0.404 4.754 4.350 -0.000 0.000 0.317 19 T C 0.873 174.980 174.700 -0.988 0.000 1.059 19 T CA -0.225 61.516 62.100 -0.598 0.000 0.954 19 T CB 0.543 69.234 68.868 -0.294 0.000 0.994 19 T HN 0.827 nan 8.240 nan 0.000 0.479 20 G N 2.399 110.454 108.800 -1.241 0.000 2.711 20 G HA2 0.607 4.567 3.960 -0.000 0.000 0.186 20 G HA3 0.607 4.567 3.960 -0.000 0.000 0.186 20 G C 0.063 174.760 174.900 -0.339 0.000 1.635 20 G CA -0.067 44.437 45.100 -0.992 0.000 1.065 20 G HN 0.854 nan 8.290 nan 0.000 0.545 21 A N -1.761 121.008 122.820 -0.085 0.000 2.344 21 A HA 0.804 5.123 4.320 -0.000 0.000 0.307 21 A C 0.304 177.936 177.584 0.079 0.000 1.151 21 A CA 0.106 52.142 52.037 -0.002 0.000 0.842 21 A CB 0.919 19.934 19.000 0.025 0.000 1.350 21 A HN 1.702 nan 8.150 nan 0.000 0.459 22 A N -0.052 122.809 122.820 0.067 0.000 2.477 22 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 22 A C 0.873 178.518 177.584 0.100 0.000 1.078 22 A CA 0.387 52.476 52.037 0.087 0.000 0.770 22 A CB -0.457 18.576 19.000 0.056 0.000 1.011 22 A HN 1.212 nan 8.150 nan 0.000 0.494 23 R N -0.389 120.180 120.500 0.115 0.000 3.951 23 R HA -0.168 4.172 4.340 -0.000 0.000 0.352 23 R C 0.064 176.450 176.300 0.144 0.000 1.178 23 R CA 1.345 57.509 56.100 0.107 0.000 0.949 23 R CB -1.844 28.499 30.300 0.073 0.000 1.452 23 R HN 0.905 nan 8.270 nan 0.000 0.540 24 E N 1.370 121.694 120.200 0.207 0.000 2.289 24 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 24 E C -0.446 176.329 176.600 0.291 0.000 1.032 24 E CA -0.266 56.297 56.400 0.271 0.000 0.854 24 E CB 0.645 30.561 29.700 0.360 0.000 1.046 24 E HN 0.185 nan 8.360 nan 0.000 0.409 25 I N 4.416 125.157 120.570 0.286 0.000 2.362 25 I HA 0.211 4.380 4.170 -0.000 0.000 0.289 25 I C 0.162 176.504 176.117 0.375 0.000 0.994 25 I CA -0.369 61.091 61.300 0.266 0.000 1.158 25 I CB 1.719 39.890 38.000 0.285 0.000 1.315 25 I HN 0.563 nan 8.210 nan 0.000 0.451 26 T N 2.764 117.489 114.554 0.286 0.000 2.910 26 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 26 T C -0.557 174.257 174.700 0.190 0.000 1.050 26 T CA -0.819 61.485 62.100 0.339 0.000 1.011 26 T CB 2.100 71.278 68.868 0.517 0.000 1.195 26 T HN 0.134 nan 8.240 nan 0.000 0.540 27 V N 1.716 121.747 119.914 0.196 0.000 2.407 27 V HA 0.350 4.469 4.120 -0.000 0.000 0.291 27 V C -0.342 175.826 176.094 0.123 0.000 1.018 27 V CA -0.871 61.475 62.300 0.077 0.000 0.842 27 V CB 1.405 33.255 31.823 0.045 0.000 0.996 27 V HN 1.010 nan 8.190 nan 0.000 0.426 28 D N 3.585 123.959 120.400 -0.044 0.000 2.358 28 D HA 0.046 4.686 4.640 -0.000 0.000 0.258 28 D C 1.311 177.620 176.300 0.015 0.000 1.223 28 D CA 0.266 54.234 54.000 -0.053 0.000 0.886 28 D CB 1.837 42.510 40.800 -0.211 0.000 1.120 28 D HN 0.738 nan 8.370 nan 0.000 0.482 29 T N 0.343 114.934 114.554 0.061 0.000 3.067 29 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 29 T C 1.046 175.760 174.700 0.023 0.000 1.110 29 T CA 0.253 62.375 62.100 0.038 0.000 1.113 29 T CB 0.394 69.288 68.868 0.043 0.000 0.917 29 T HN 0.226 nan 8.240 nan 0.000 0.499 30 D N 2.020 122.435 120.400 0.024 0.000 2.120 30 D HA 0.044 4.684 4.640 -0.000 0.000 0.202 30 D C 2.055 178.357 176.300 0.003 0.000 0.972 30 D CA 0.953 54.962 54.000 0.015 0.000 0.837 30 D CB 0.014 40.826 40.800 0.020 0.000 0.989 30 D HN 0.431 nan 8.370 nan 0.000 0.469 31 K N 0.275 120.670 120.400 -0.008 0.000 2.365 31 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 31 K C -0.144 176.446 176.600 -0.017 0.000 1.042 31 K CA -0.007 56.270 56.287 -0.016 0.000 0.987 31 K CB 0.030 32.511 32.500 -0.033 0.000 0.779 31 K HN 0.067 nan 8.250 nan 0.000 0.484 32 N N 1.131 119.821 118.700 -0.016 0.000 2.714 32 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 32 N C -0.772 174.720 175.510 -0.031 0.000 1.024 32 N CA 0.811 53.850 53.050 -0.018 0.000 0.726 32 N CB -0.649 37.832 38.487 -0.010 0.000 0.908 32 N HN 0.163 nan 8.380 nan 0.000 0.542 33 T N -1.376 113.150 114.554 -0.047 0.000 2.838 33 T HA 0.615 4.964 4.350 -0.000 0.000 0.292 33 T C -0.516 174.134 174.700 -0.083 0.000 1.113 33 T CA -0.607 61.458 62.100 -0.059 0.000 1.008 33 T CB 1.460 70.299 68.868 -0.049 0.000 1.259 33 T HN -0.065 nan 8.240 nan 0.000 0.520 34 V N 2.419 122.281 119.914 -0.087 0.000 2.607 34 V HA 0.525 4.645 4.120 -0.000 0.000 0.289 34 V C -0.267 175.768 176.094 -0.099 0.000 1.053 34 V CA -0.360 61.882 62.300 -0.095 0.000 0.996 34 V CB 1.548 33.312 31.823 -0.100 0.000 0.995 34 V HN 0.673 nan 8.190 nan 0.000 0.476 35 V N 5.353 125.193 119.914 -0.123 0.000 2.407 35 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 35 V C -0.081 175.851 176.094 -0.270 0.000 1.018 35 V CA -0.625 61.560 62.300 -0.192 0.000 0.842 35 V CB 1.661 33.308 31.823 -0.293 0.000 0.996 35 V HN 0.597 nan 8.190 nan 0.000 0.426 36 V N 5.153 124.987 119.914 -0.134 0.000 2.649 36 V HA 0.395 4.515 4.120 -0.000 0.000 0.292 36 V C -0.008 176.048 176.094 -0.063 0.000 1.055 36 V CA -0.343 61.919 62.300 -0.062 0.000 1.023 36 V CB 0.885 32.738 31.823 0.050 0.000 0.992 36 V HN 0.784 nan 8.190 nan 0.000 0.480 37 H N 3.291 122.524 119.070 0.272 0.000 2.621 37 H HA 0.411 4.967 4.556 -0.000 0.000 0.360 37 H C -0.198 175.265 175.328 0.225 0.000 1.163 37 H CA -0.896 55.309 56.048 0.263 0.000 1.194 37 H CB 2.164 32.047 29.762 0.203 0.000 1.649 37 H HN 0.827 nan 8.280 nan 0.000 0.532 38 D N -0.590 120.032 120.400 0.371 0.000 2.503 38 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 38 D C 1.238 177.619 176.300 0.135 0.000 1.183 38 D CA 0.217 54.357 54.000 0.233 0.000 0.827 38 D CB 0.350 41.315 40.800 0.275 0.000 1.034 38 D HN 0.867 nan 8.370 nan 0.000 0.510 39 G N 0.053 108.907 108.800 0.090 0.000 2.176 39 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.252 39 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.252 39 G C 0.756 175.645 174.900 -0.019 0.000 1.024 39 G CA 0.482 45.577 45.100 -0.008 0.000 0.755 39 G HN 0.995 nan 8.290 nan 0.000 0.507 40 A N -2.169 120.656 122.820 0.008 0.000 1.535 40 A HA 0.545 4.865 4.320 -0.000 0.000 0.215 40 A C 0.913 178.495 177.584 -0.004 0.000 1.813 40 A CA 1.410 53.450 52.037 0.005 0.000 1.373 40 A CB 0.107 19.132 19.000 0.042 0.000 1.304 40 A HN 0.912 nan 8.150 nan 0.000 0.391 41 T N 2.570 117.142 114.554 0.029 0.000 2.752 41 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 41 T C 0.319 174.964 174.700 -0.093 0.000 0.923 41 T CA 0.453 62.530 62.100 -0.039 0.000 1.112 41 T CB 0.972 69.784 68.868 -0.093 0.000 0.884 41 T HN 0.766 nan 8.240 nan 0.000 0.525 42 A N 2.767 125.538 122.820 -0.080 0.000 2.477 42 A HA 0.576 4.896 4.320 -0.000 0.000 0.246 42 A C 1.590 179.144 177.584 -0.050 0.000 1.078 42 A CA 0.230 52.231 52.037 -0.060 0.000 0.770 42 A CB -0.571 18.406 19.000 -0.038 0.000 1.011 42 A HN 1.446 nan 8.150 nan 0.000 0.494 43 G N 1.100 109.924 108.800 0.040 0.000 2.336 43 G HA2 0.169 4.129 3.960 -0.000 0.000 0.233 43 G HA3 0.169 4.129 3.960 -0.000 0.000 0.233 43 G C 1.761 176.706 174.900 0.075 0.000 1.053 43 G CA 0.818 45.959 45.100 0.069 0.000 0.625 43 G HN 3.046 nan 8.290 nan 0.000 0.511 44 G N -0.624 108.141 108.800 -0.058 0.000 2.525 44 G HA2 0.153 4.113 3.960 -0.000 0.000 0.248 44 G HA3 0.153 4.113 3.960 -0.000 0.000 0.248 44 G C -0.197 174.296 174.900 -0.678 0.000 1.238 44 G CA 0.265 45.287 45.100 -0.131 0.000 0.926 44 G HN 1.472 nan 8.290 nan 0.000 0.574 45 F N 1.265 121.214 119.950 -0.002 0.000 2.959 45 F HA 0.492 5.019 4.527 -0.000 0.000 0.379 45 F C -2.214 173.547 175.800 -0.065 0.000 1.215 45 F CA -1.394 56.594 58.000 -0.021 0.000 1.190 45 F CB 2.110 41.101 39.000 -0.014 0.000 1.574 45 F HN 0.210 nan 8.300 nan 0.000 0.575 46 P HA 0.138 nan 4.420 nan 0.000 0.269 46 P C -0.274 177.037 177.300 0.019 0.000 1.209 46 P CA 0.111 63.200 63.100 -0.018 0.000 0.776 46 P CB 0.898 32.572 31.700 -0.043 0.000 0.876 47 L N 1.266 122.484 121.223 -0.008 0.000 2.387 47 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 47 L C 0.695 177.565 176.870 -0.000 0.000 1.059 47 L CA -1.238 53.602 54.840 0.001 0.000 0.801 47 L CB 1.057 43.107 42.059 -0.015 0.000 1.223 47 L HN 0.325 nan 8.230 nan 0.000 0.456 48 A N 1.786 124.612 122.820 0.010 0.000 2.331 48 A HA 0.474 4.793 4.320 -0.000 0.000 0.283 48 A C -0.038 177.562 177.584 0.026 0.000 1.142 48 A CA -0.424 51.625 52.037 0.020 0.000 0.812 48 A CB 0.331 19.349 19.000 0.030 0.000 1.074 48 A HN 0.750 nan 8.150 nan 0.000 0.497 49 R N 0.158 120.677 120.500 0.031 0.000 2.615 49 R HA 0.158 4.498 4.340 -0.000 0.000 0.270 49 R C 1.075 177.437 176.300 0.102 0.000 1.081 49 R CA -0.337 55.792 56.100 0.050 0.000 1.154 49 R CB 0.440 30.758 30.300 0.030 0.000 1.063 49 R HN 1.006 nan 8.270 nan 0.000 0.519 50 H N 0.635 119.705 119.070 -0.001 0.000 2.457 50 H HA -0.143 4.413 4.556 -0.000 0.000 0.294 50 H C 0.758 176.094 175.328 0.012 0.000 1.064 50 H CA 1.114 57.165 56.048 0.006 0.000 1.330 50 H CB 0.505 30.270 29.762 0.005 0.000 1.395 50 H HN 0.610 nan 8.280 nan 0.000 0.541 51 D N 0.591 120.964 120.400 -0.044 0.000 2.158 51 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 51 D C 2.201 178.458 176.300 -0.072 0.000 0.995 51 D CA 0.837 54.772 54.000 -0.109 0.000 0.846 51 D CB -0.121 40.652 40.800 -0.045 0.000 0.941 51 D HN 0.414 nan 8.370 nan 0.000 0.456 52 L N -0.437 120.779 121.223 -0.012 0.000 2.376 52 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 52 L C 1.632 178.516 176.870 0.023 0.000 1.133 52 L CA 0.422 55.267 54.840 0.009 0.000 0.816 52 L CB 0.058 42.132 42.059 0.024 0.000 0.933 52 L HN 0.052 nan 8.230 nan 0.000 0.449 53 V N -3.184 116.756 119.914 0.043 0.000 3.085 53 V HA 0.168 4.288 4.120 -0.000 0.000 0.345 53 V C 0.651 176.785 176.094 0.067 0.000 1.397 53 V CA -0.748 61.601 62.300 0.082 0.000 1.165 53 V CB -0.665 31.239 31.823 0.135 0.000 1.153 53 V HN 0.301 nan 8.190 nan 0.000 0.495 54 K N 0.774 121.131 120.400 -0.072 0.000 2.258 54 K HA 0.392 4.711 4.320 -0.000 0.000 0.264 54 K C 0.933 177.540 176.600 0.012 0.000 1.007 54 K CA 0.688 56.919 56.287 -0.093 0.000 0.941 54 K CB 0.629 33.003 32.500 -0.209 0.000 0.966 54 K HN 0.880 nan 8.250 nan 0.000 0.480 55 T N -3.035 111.549 114.554 0.049 0.000 5.334 55 T HA -0.262 4.087 4.350 -0.000 0.000 0.288 55 T C 0.197 174.977 174.700 0.133 0.000 1.733 55 T CA 0.608 62.758 62.100 0.083 0.000 2.925 55 T CB -2.393 66.510 68.868 0.059 0.000 1.649 55 T HN 1.117 nan 8.240 nan 0.000 1.007 56 A N 0.751 123.658 122.820 0.145 0.000 2.488 56 A HA 0.617 4.937 4.320 -0.000 0.000 0.249 56 A C -0.233 177.503 177.584 0.255 0.000 1.083 56 A CA 0.047 52.183 52.037 0.166 0.000 0.768 56 A CB -0.044 19.036 19.000 0.134 0.000 1.017 56 A HN 1.420 nan 8.150 nan 0.000 0.496 57 F N 3.587 123.574 119.950 0.062 0.000 2.941 57 F HA 0.572 5.099 4.527 -0.000 0.000 0.359 57 F C -1.142 174.688 175.800 0.050 0.000 1.231 57 F CA -0.778 57.260 58.000 0.062 0.000 1.089 57 F CB 0.890 39.930 39.000 0.068 0.000 1.407 57 F HN 0.429 nan 8.300 nan 0.000 0.538 58 I N 5.583 125.942 120.570 -0.352 0.000 2.441 58 I HA 0.447 4.616 4.170 -0.000 0.000 0.295 58 I C -0.773 175.092 176.117 -0.419 0.000 0.994 58 I CA -0.733 60.398 61.300 -0.282 0.000 1.144 58 I CB 2.067 39.996 38.000 -0.119 0.000 1.314 58 I HN 0.443 nan 8.210 nan 0.000 0.445 59 K N 3.379 123.587 120.400 -0.319 0.000 2.259 59 K HA 0.617 4.936 4.320 -0.000 0.000 0.252 59 K C 0.551 177.065 176.600 -0.143 0.000 0.936 59 K CA -0.557 55.568 56.287 -0.271 0.000 0.810 59 K CB 2.116 34.458 32.500 -0.263 0.000 1.143 59 K HN 0.651 nan 8.250 nan 0.000 0.427 60 A N 1.327 124.076 122.820 -0.118 0.000 1.908 60 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 60 A C 0.562 178.111 177.584 -0.057 0.000 1.181 60 A CA 1.637 53.630 52.037 -0.073 0.000 0.627 60 A CB -0.163 18.800 19.000 -0.062 0.000 0.818 60 A HN 0.698 nan 8.150 nan 0.000 0.445 61 D N -0.953 119.405 120.400 -0.070 0.000 2.461 61 D HA 0.315 4.955 4.640 -0.000 0.000 0.240 61 D C 0.569 176.848 176.300 -0.034 0.000 1.094 61 D CA -0.334 53.640 54.000 -0.044 0.000 0.868 61 D CB 0.755 41.523 40.800 -0.054 0.000 1.062 61 D HN 0.213 nan 8.370 nan 0.000 0.530 62 K N 0.771 121.177 120.400 0.009 0.000 2.365 62 K HA -0.039 4.281 4.320 -0.000 0.000 0.199 62 K C 1.367 178.058 176.600 0.151 0.000 1.045 62 K CA 0.550 56.873 56.287 0.060 0.000 0.962 62 K CB 0.199 32.736 32.500 0.061 0.000 0.759 62 K HN 0.311 nan 8.250 nan 0.000 0.469 63 S N -0.160 115.625 115.700 0.141 0.000 2.634 63 S HA 0.336 4.806 4.470 -0.000 0.000 0.221 63 S C 0.336 175.116 174.600 0.301 0.000 0.952 63 S CA -0.545 57.806 58.200 0.251 0.000 0.930 63 S CB 0.267 63.571 63.200 0.173 0.000 0.780 63 S HN 0.192 nan 8.310 nan 0.000 0.498 64 A N 0.298 123.135 122.820 0.029 0.000 2.527 64 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 64 A C -0.367 176.673 177.584 -0.906 0.000 1.117 64 A CA -0.712 51.080 52.037 -0.410 0.000 0.723 64 A CB 1.218 20.088 19.000 -0.216 0.000 1.313 64 A HN 0.439 nan 8.150 nan 0.000 0.411 65 V N 0.872 119.951 119.914 -1.392 0.000 2.963 65 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 65 V C 1.453 177.241 176.094 -0.509 0.000 1.077 65 V CA 0.863 62.630 62.300 -0.889 0.000 1.124 65 V CB 1.429 32.977 31.823 -0.458 0.000 0.987 65 V HN 1.524 nan 8.190 nan 0.000 0.487 66 A N 5.097 127.549 122.820 -0.613 0.000 2.206 66 A HA 0.281 4.601 4.320 -0.000 0.000 0.211 66 A C 0.347 177.431 177.584 -0.835 0.000 1.158 66 A CA 0.568 52.147 52.037 -0.764 0.000 0.761 66 A CB -0.399 18.094 19.000 -0.845 0.000 0.801 66 A HN 0.663 nan 8.150 nan 0.000 0.473 67 F N -2.121 117.776 119.950 -0.088 0.000 2.611 67 F HA 0.627 5.154 4.527 -0.000 0.000 0.324 67 F C 0.135 175.869 175.800 -0.110 0.000 1.061 67 F CA -0.969 56.968 58.000 -0.105 0.000 0.954 67 F CB 1.518 40.461 39.000 -0.096 0.000 1.301 67 F HN -0.309 nan 8.300 nan 0.000 0.482 68 T N 0.873 115.475 114.554 0.080 0.000 2.879 68 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 68 T C -0.633 174.035 174.700 -0.054 0.000 0.993 68 T CA -0.765 61.327 62.100 -0.013 0.000 0.975 68 T CB 1.547 70.391 68.868 -0.040 0.000 0.981 68 T HN 0.544 nan 8.240 nan 0.000 0.439 69 R N 2.148 122.597 120.500 -0.085 0.000 2.370 69 R HA 0.213 4.553 4.340 -0.000 0.000 0.309 69 R C 1.048 177.285 176.300 -0.105 0.000 1.059 69 R CA 0.238 56.261 56.100 -0.128 0.000 0.981 69 R CB 0.286 30.503 30.300 -0.139 0.000 0.972 69 R HN 0.840 nan 8.270 nan 0.000 0.437 70 T N 0.255 114.746 114.554 -0.105 0.000 3.023 70 T HA 0.333 4.683 4.350 -0.000 0.000 0.253 70 T C 0.672 175.328 174.700 -0.074 0.000 1.038 70 T CA 0.146 62.197 62.100 -0.081 0.000 0.962 70 T CB 0.787 69.611 68.868 -0.073 0.000 1.018 70 T HN 0.634 nan 8.240 nan 0.000 0.521 71 G N 0.442 109.192 108.800 -0.083 0.000 2.441 71 G HA2 0.334 4.294 3.960 -0.000 0.000 0.294 71 G HA3 0.334 4.294 3.960 -0.000 0.000 0.294 71 G C -0.482 174.382 174.900 -0.060 0.000 1.393 71 G CA -0.636 44.426 45.100 -0.064 0.000 0.796 71 G HN -0.111 nan 8.290 nan 0.000 0.494 72 N N -0.179 118.501 118.700 -0.033 0.000 2.137 72 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 72 N C 1.752 177.300 175.510 0.064 0.000 1.017 72 N CA 2.006 55.054 53.050 -0.003 0.000 0.859 72 N CB -0.031 38.463 38.487 0.011 0.000 1.002 72 N HN 0.835 nan 8.380 nan 0.000 0.428 73 A N -0.994 121.844 122.820 0.029 0.000 2.603 73 A HA 0.273 4.593 4.320 -0.000 0.000 0.277 73 A C 0.276 177.796 177.584 -0.106 0.000 1.158 73 A CA -0.076 51.971 52.037 0.016 0.000 0.962 73 A CB 0.081 19.093 19.000 0.019 0.000 1.189 73 A HN 0.254 nan 8.150 nan 0.000 0.552 74 T N -2.828 111.650 114.554 -0.125 0.000 2.907 74 T HA 0.842 5.192 4.350 -0.000 0.000 0.292 74 T C -0.545 174.037 174.700 -0.197 0.000 1.043 74 T CA -0.155 61.853 62.100 -0.152 0.000 1.003 74 T CB 1.890 70.698 68.868 -0.100 0.000 1.084 74 T HN 1.332 nan 8.240 nan 0.000 0.483 75 A N 1.129 123.826 122.820 -0.205 0.000 2.612 75 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 75 A C -0.684 176.816 177.584 -0.141 0.000 1.075 75 A CA -0.899 51.019 52.037 -0.200 0.000 0.680 75 A CB 1.591 20.397 19.000 -0.324 0.000 1.279 75 A HN 0.888 nan 8.150 nan 0.000 0.411 76 S N 0.093 115.740 115.700 -0.089 0.000 2.542 76 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 76 S C -0.448 174.152 174.600 0.001 0.000 1.089 76 S CA -0.396 57.764 58.200 -0.067 0.000 0.961 76 S CB 1.500 64.664 63.200 -0.060 0.000 1.062 76 S HN 0.778 nan 8.310 nan 0.000 0.483 77 I N 2.084 122.621 120.570 -0.056 0.000 2.581 77 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 77 I C -0.144 175.894 176.117 -0.132 0.000 1.047 77 I CA -0.405 60.868 61.300 -0.044 0.000 1.374 77 I CB 0.583 38.399 38.000 -0.306 0.000 1.423 77 I HN 0.498 nan 8.210 nan 0.000 0.549 78 K N 5.512 125.832 120.400 -0.132 0.000 2.185 78 K HA 0.470 4.789 4.320 -0.000 0.000 0.271 78 K C -0.180 176.386 176.600 -0.056 0.000 1.013 78 K CA -0.616 55.610 56.287 -0.101 0.000 0.943 78 K CB 1.107 33.528 32.500 -0.132 0.000 0.998 78 K HN 0.710 nan 8.250 nan 0.000 0.468 79 A N 0.994 123.802 122.820 -0.021 0.000 2.520 79 A HA 0.362 4.682 4.320 -0.000 0.000 0.235 79 A C 1.123 178.707 177.584 -0.000 0.000 1.065 79 A CA 0.774 52.823 52.037 0.020 0.000 0.764 79 A CB -0.562 18.444 19.000 0.010 0.000 1.002 79 A HN 0.938 nan 8.150 nan 0.000 0.502 80 G N 1.347 110.161 108.800 0.023 0.000 2.136 80 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 80 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 80 G C 0.283 175.163 174.900 -0.033 0.000 0.989 80 G CA 0.501 45.595 45.100 -0.010 0.000 0.682 80 G HN 1.246 nan 8.290 nan 0.000 0.522 81 T N 1.066 115.627 114.554 0.012 0.000 2.743 81 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 81 T C 0.483 175.218 174.700 0.058 0.000 0.945 81 T CA -0.029 62.050 62.100 -0.036 0.000 1.030 81 T CB 1.371 70.224 68.868 -0.024 0.000 0.912 81 T HN 0.325 nan 8.240 nan 0.000 0.483 82 I N 3.284 123.820 120.570 -0.057 0.000 2.377 82 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 82 I C -0.591 175.549 176.117 0.038 0.000 0.987 82 I CA -0.957 60.339 61.300 -0.008 0.000 1.185 82 I CB 1.820 39.802 38.000 -0.031 0.000 1.341 82 I HN 0.264 nan 8.210 nan 0.000 0.455 83 V N 5.227 125.220 119.914 0.132 0.000 2.532 83 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 83 V C -0.142 176.062 176.094 0.183 0.000 1.036 83 V CA -0.743 61.712 62.300 0.259 0.000 0.876 83 V CB 1.714 33.769 31.823 0.386 0.000 1.012 83 V HN 0.676 nan 8.190 nan 0.000 0.432 84 E N 3.169 123.482 120.200 0.188 0.000 2.290 84 E HA 0.383 4.732 4.350 -0.000 0.000 0.277 84 E C -1.217 175.475 176.600 0.154 0.000 1.035 84 E CA 0.100 56.600 56.400 0.168 0.000 0.873 84 E CB 1.767 31.582 29.700 0.193 0.000 1.029 84 E HN 0.586 nan 8.360 nan 0.000 0.419 85 V N 6.260 126.255 119.914 0.134 0.000 2.509 85 V HA 0.211 4.331 4.120 -0.000 0.000 0.289 85 V C -0.554 175.604 176.094 0.106 0.000 1.026 85 V CA -0.483 61.887 62.300 0.116 0.000 0.872 85 V CB 0.995 32.889 31.823 0.117 0.000 1.017 85 V HN 0.915 nan 8.190 nan 0.000 0.436 86 N N 4.896 123.654 118.700 0.097 0.000 2.727 86 N HA -0.125 4.615 4.740 -0.000 0.000 0.251 86 N C 1.059 176.634 175.510 0.108 0.000 1.040 86 N CA 1.889 54.991 53.050 0.087 0.000 0.712 86 N CB -1.064 37.471 38.487 0.080 0.000 0.912 86 N HN 2.203 nan 8.380 nan 0.000 0.545 87 G N -1.313 107.587 108.800 0.168 0.000 2.320 87 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.242 87 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.242 87 G C 0.097 175.112 174.900 0.192 0.000 1.033 87 G CA 0.686 45.949 45.100 0.272 0.000 0.620 87 G HN 0.557 nan 8.290 nan 0.000 0.517 88 K N 0.267 120.736 120.400 0.114 0.000 2.172 88 K HA 0.550 4.870 4.320 -0.000 0.000 0.276 88 K C -0.266 176.357 176.600 0.038 0.000 1.013 88 K CA -0.697 55.617 56.287 0.046 0.000 0.913 88 K CB 1.975 34.497 32.500 0.037 0.000 1.055 88 K HN 0.208 nan 8.250 nan 0.000 0.461 89 L N 4.374 125.589 121.223 -0.015 0.000 2.312 89 L HA 0.163 4.503 4.340 -0.000 0.000 0.287 89 L C -0.983 175.855 176.870 -0.052 0.000 1.091 89 L CA -0.595 54.233 54.840 -0.021 0.000 0.846 89 L CB 0.577 42.604 42.059 -0.052 0.000 1.219 89 L HN 0.239 nan 8.230 nan 0.000 0.439 90 V N 5.793 125.678 119.914 -0.049 0.000 2.350 90 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 90 V C -0.044 175.904 176.094 -0.243 0.000 1.028 90 V CA -0.444 61.761 62.300 -0.158 0.000 0.860 90 V CB 1.323 33.086 31.823 -0.100 0.000 0.990 90 V HN 0.832 nan 8.190 nan 0.000 0.453 91 Q N 3.940 123.515 119.800 -0.376 0.000 2.433 91 Q HA 0.743 5.083 4.340 -0.000 0.000 0.279 91 Q C -1.867 173.797 176.000 -0.561 0.000 1.105 91 Q CA -0.829 54.779 55.803 -0.326 0.000 0.815 91 Q CB 2.521 31.182 28.738 -0.128 0.000 1.403 91 Q HN 0.459 nan 8.270 nan 0.000 0.435 92 F N 1.258 121.203 119.950 -0.007 0.000 2.434 92 F HA 0.267 4.794 4.527 -0.000 0.000 0.355 92 F C 1.032 176.821 175.800 -0.018 0.000 1.115 92 F CA -0.654 57.343 58.000 -0.005 0.000 1.010 92 F CB 2.129 41.132 39.000 0.004 0.000 1.234 92 F HN 0.830 nan 8.300 nan 0.000 0.439 93 T N -0.617 113.995 114.554 0.097 0.000 3.043 93 T HA 0.429 4.779 4.350 -0.000 0.000 0.263 93 T C 0.727 175.462 174.700 0.058 0.000 1.094 93 T CA 0.572 62.703 62.100 0.051 0.000 1.127 93 T CB 0.150 69.027 68.868 0.015 0.000 0.905 93 T HN 0.483 nan 8.240 nan 0.000 0.490 94 A N 0.869 123.740 122.820 0.086 0.000 2.386 94 A HA 0.616 4.936 4.320 -0.000 0.000 0.308 94 A C -1.149 176.480 177.584 0.074 0.000 1.128 94 A CA -0.903 51.170 52.037 0.061 0.000 0.789 94 A CB 0.875 19.902 19.000 0.045 0.000 1.325 94 A HN 0.197 nan 8.150 nan 0.000 0.437 95 D N 1.684 122.100 120.400 0.027 0.000 2.520 95 D HA 0.327 4.966 4.640 -0.000 0.000 0.243 95 D C -0.201 176.102 176.300 0.005 0.000 1.160 95 D CA 1.513 55.511 54.000 -0.003 0.000 0.877 95 D CB 0.323 41.112 40.800 -0.019 0.000 1.150 95 D HN 0.346 nan 8.370 nan 0.000 0.494 96 T N 1.541 116.076 114.554 -0.032 0.000 2.824 96 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 96 T C 0.057 174.715 174.700 -0.071 0.000 0.993 96 T CA -0.767 61.326 62.100 -0.012 0.000 0.967 96 T CB 1.589 70.504 68.868 0.078 0.000 0.960 96 T HN 0.377 nan 8.240 nan 0.000 0.441 97 A N 3.567 126.366 122.820 -0.036 0.000 2.531 97 A HA 0.451 4.771 4.320 -0.000 0.000 0.236 97 A C 0.149 177.692 177.584 -0.069 0.000 1.062 97 A CA -0.082 51.922 52.037 -0.054 0.000 0.760 97 A CB -0.368 18.611 19.000 -0.035 0.000 0.995 97 A HN 0.853 nan 8.150 nan 0.000 0.501 98 I N 1.951 122.462 120.570 -0.098 0.000 2.342 98 I HA 0.138 4.307 4.170 -0.000 0.000 0.291 98 I C 0.474 176.544 176.117 -0.080 0.000 1.010 98 I CA -0.071 61.165 61.300 -0.105 0.000 1.308 98 I CB 1.424 39.329 38.000 -0.158 0.000 1.400 98 I HN 0.580 nan 8.210 nan 0.000 0.488 99 T N 7.704 122.228 114.554 -0.050 0.000 2.799 99 T HA 0.238 4.587 4.350 -0.000 0.000 0.296 99 T C 0.192 174.861 174.700 -0.051 0.000 0.947 99 T CA -0.149 61.928 62.100 -0.038 0.000 1.141 99 T CB 0.086 68.949 68.868 -0.008 0.000 0.891 99 T HN 0.286 nan 8.240 nan 0.000 0.533 100 M N 5.263 124.821 119.600 -0.070 0.000 2.363 100 M HA 0.416 4.895 4.480 -0.000 0.000 0.343 100 M C -1.808 174.435 176.300 -0.096 0.000 1.165 100 M CA -2.636 52.602 55.300 -0.104 0.000 1.046 100 M CB 0.951 33.461 32.600 -0.149 0.000 1.648 100 M HN 0.398 nan 8.290 nan 0.000 0.452 101 P HA 0.444 nan 4.420 nan 0.000 0.293 101 P C -1.020 176.201 177.300 -0.132 0.000 1.304 101 P CA -0.620 62.433 63.100 -0.079 0.000 0.767 101 P CB 0.261 31.950 31.700 -0.019 0.000 1.247 102 A N 0.265 123.039 122.820 -0.077 0.000 2.520 102 A HA 0.293 4.613 4.320 -0.000 0.000 0.245 102 A C 0.236 177.729 177.584 -0.153 0.000 1.072 102 A CA -0.045 51.938 52.037 -0.091 0.000 0.761 102 A CB -1.032 17.953 19.000 -0.025 0.000 1.004 102 A HN 0.430 nan 8.150 nan 0.000 0.499 103 L N 2.913 123.954 121.223 -0.304 0.000 2.282 103 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 103 L C 0.056 176.763 176.870 -0.272 0.000 1.033 103 L CA -0.279 54.215 54.840 -0.578 0.000 0.807 103 L CB 1.775 43.017 42.059 -1.361 0.000 1.209 103 L HN 0.675 nan 8.230 nan 0.000 0.423 104 T N 2.092 116.683 114.554 0.062 0.000 2.797 104 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 104 T C 0.245 175.169 174.700 0.374 0.000 0.991 104 T CA -0.544 61.683 62.100 0.212 0.000 0.979 104 T CB 1.720 70.692 68.868 0.173 0.000 0.943 104 T HN 0.676 nan 8.240 nan 0.000 0.444 105 A N 1.925 124.937 122.820 0.320 0.000 2.565 105 A HA 0.480 4.800 4.320 -0.000 0.000 0.237 105 A C 1.514 179.003 177.584 -0.159 0.000 1.053 105 A CA 0.499 52.596 52.037 0.099 0.000 0.755 105 A CB -0.860 18.121 19.000 -0.031 0.000 0.980 105 A HN 1.828 nan 8.150 nan 0.000 0.506 106 G N 2.249 110.859 108.800 -0.316 0.000 2.198 106 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.257 106 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.257 106 G C 0.193 175.087 174.900 -0.011 0.000 1.042 106 G CA 0.514 45.425 45.100 -0.314 0.000 0.791 106 G HN 1.321 nan 8.290 nan 0.000 0.502 107 T N 0.597 115.096 114.554 -0.091 0.000 2.863 107 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 107 T C -0.618 173.962 174.700 -0.200 0.000 1.009 107 T CA -0.698 61.343 62.100 -0.098 0.000 0.989 107 T CB 1.968 70.764 68.868 -0.119 0.000 1.004 107 T HN 0.174 nan 8.240 nan 0.000 0.455 108 D N 1.436 121.757 120.400 -0.133 0.000 2.210 108 D HA 0.368 5.007 4.640 -0.000 0.000 0.249 108 D C -0.802 175.315 176.300 -0.305 0.000 1.062 108 D CA 0.038 54.048 54.000 0.015 0.000 0.891 108 D CB 1.207 42.142 40.800 0.224 0.000 1.186 108 D HN 0.431 nan 8.370 nan 0.000 0.432 109 Y N -0.094 120.090 120.300 -0.195 0.000 2.485 109 Y HA 0.512 5.061 4.550 -0.000 0.000 0.345 109 Y C 0.306 175.797 175.900 -0.681 0.000 0.998 109 Y CA -1.088 56.692 58.100 -0.533 0.000 1.059 109 Y CB 1.840 39.703 38.460 -0.995 0.000 1.234 109 Y HN 0.356 nan 8.280 nan 0.000 0.461 110 A N 3.161 125.485 122.820 -0.827 0.000 2.312 110 A HA 0.780 5.100 4.320 -0.000 0.000 0.326 110 A C -0.893 176.289 177.584 -0.669 0.000 1.172 110 A CA -0.622 50.845 52.037 -0.949 0.000 0.821 110 A CB 0.337 18.485 19.000 -1.420 0.000 1.166 110 A HN 0.736 nan 8.150 nan 0.000 0.493 111 I N 1.588 121.728 120.570 -0.716 0.000 2.359 111 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 111 I C -1.178 174.575 176.117 -0.606 0.000 0.987 111 I CA -0.291 60.681 61.300 -0.547 0.000 1.225 111 I CB 1.233 38.812 38.000 -0.702 0.000 1.366 111 I HN 0.627 nan 8.210 nan 0.000 0.466 112 Y N 4.447 124.631 120.300 -0.194 0.000 2.409 112 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 112 Y C -0.259 175.595 175.900 -0.077 0.000 0.973 112 Y CA -0.964 57.054 58.100 -0.136 0.000 1.064 112 Y CB 1.984 40.336 38.460 -0.179 0.000 1.207 112 Y HN 0.114 nan 8.280 nan 0.000 0.452 113 V N 3.319 123.324 119.914 0.151 0.000 2.370 113 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 113 V C -0.243 175.923 176.094 0.120 0.000 1.029 113 V CA -0.786 61.628 62.300 0.189 0.000 0.870 113 V CB 0.542 32.546 31.823 0.301 0.000 0.984 113 V HN 0.896 nan 8.190 nan 0.000 0.451 114 C N 3.375 122.700 119.300 0.043 0.000 2.335 114 C HA 0.347 4.806 4.460 -0.000 0.000 0.363 114 C C 1.648 176.676 174.990 0.064 0.000 1.198 114 C CA -0.525 58.474 59.018 -0.032 0.000 2.279 114 C CB 1.285 28.846 27.740 -0.298 0.000 2.334 114 C HN 0.981 nan 8.230 nan 0.000 0.559 115 D N 0.516 120.973 120.400 0.096 0.000 2.348 115 D HA -0.137 4.502 4.640 -0.000 0.000 0.216 115 D C 0.887 177.237 176.300 0.083 0.000 0.970 115 D CA 0.952 55.007 54.000 0.091 0.000 0.889 115 D CB -0.480 40.378 40.800 0.096 0.000 0.912 115 D HN 0.728 nan 8.370 nan 0.000 0.524 116 D N -0.741 119.730 120.400 0.118 0.000 2.336 116 D HA 0.126 4.766 4.640 -0.000 0.000 0.229 116 D C 1.698 178.037 176.300 0.064 0.000 1.061 116 D CA 0.554 54.614 54.000 0.099 0.000 0.875 116 D CB -0.248 40.643 40.800 0.151 0.000 0.904 116 D HN 0.346 nan 8.370 nan 0.000 0.525 117 G N 0.106 108.933 108.800 0.045 0.000 2.195 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 117 G C 0.529 175.490 174.900 0.102 0.000 0.984 117 G CA 0.466 45.563 45.100 -0.004 0.000 0.633 117 G HN 0.774 nan 8.290 nan 0.000 0.525 118 T N -2.048 112.586 114.554 0.133 0.000 2.874 118 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 118 T C 0.034 174.844 174.700 0.182 0.000 0.994 118 T CA -0.091 62.107 62.100 0.163 0.000 1.015 118 T CB 2.597 71.523 68.868 0.097 0.000 1.028 118 T HN 1.471 nan 8.240 nan 0.000 0.523 119 V N 2.462 122.457 119.914 0.135 0.000 2.638 119 V HA 0.823 4.942 4.120 -0.000 0.000 0.306 119 V C -0.959 175.124 176.094 -0.019 0.000 1.052 119 V CA -0.926 61.403 62.300 0.049 0.000 0.885 119 V CB 1.522 33.316 31.823 -0.049 0.000 0.999 119 V HN 1.279 nan 8.190 nan 0.000 0.424 120 R N 5.288 125.770 120.500 -0.030 0.000 2.680 120 R HA 0.909 5.249 4.340 -0.000 0.000 0.269 120 R C -1.159 175.147 176.300 0.010 0.000 1.026 120 R CA -0.527 55.556 56.100 -0.028 0.000 0.889 120 R CB 1.962 32.236 30.300 -0.044 0.000 1.241 120 R HN 0.904 nan 8.270 nan 0.000 0.463 121 A N 0.990 123.812 122.820 0.003 0.000 2.294 121 A HA 0.638 4.958 4.320 -0.000 0.000 0.330 121 A C -0.983 176.643 177.584 0.069 0.000 1.133 121 A CA -0.475 51.575 52.037 0.022 0.000 0.836 121 A CB 1.247 20.276 19.000 0.049 0.000 1.190 121 A HN 0.819 nan 8.150 nan 0.000 0.492 122 D N -0.438 120.031 120.400 0.115 0.000 2.803 122 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 122 D C 0.748 177.128 176.300 0.133 0.000 1.245 122 D CA 0.373 54.466 54.000 0.155 0.000 0.821 122 D CB 2.061 42.919 40.800 0.097 0.000 1.626 122 D HN 0.477 nan 8.370 nan 0.000 0.487 123 S N 2.059 117.853 115.700 0.158 0.000 2.474 123 S HA -0.077 4.392 4.470 -0.000 0.000 0.235 123 S C 0.807 175.454 174.600 0.078 0.000 0.997 123 S CA 0.256 58.414 58.200 -0.069 0.000 0.949 123 S CB -0.024 63.120 63.200 -0.092 0.000 0.766 123 S HN 0.415 nan 8.310 nan 0.000 0.517 124 N N 0.325 119.076 118.700 0.086 0.000 2.472 124 N HA 0.226 4.966 4.740 -0.000 0.000 0.277 124 N C -0.997 174.610 175.510 0.162 0.000 1.081 124 N CA -0.283 52.860 53.050 0.154 0.000 0.973 124 N CB 0.577 39.117 38.487 0.089 0.000 1.105 124 N HN 0.181 nan 8.380 nan 0.000 0.470 125 F N 1.171 121.204 119.950 0.139 0.000 2.641 125 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 125 F C 1.792 177.719 175.800 0.211 0.000 1.098 125 F CA -0.112 57.994 58.000 0.176 0.000 1.318 125 F CB 0.533 39.591 39.000 0.096 0.000 1.035 125 F HN 0.428 nan 8.300 nan 0.000 0.551 126 S N -0.386 115.492 115.700 0.297 0.000 2.510 126 S HA 0.591 5.061 4.470 -0.000 0.000 0.230 126 S C 0.660 175.363 174.600 0.173 0.000 1.066 126 S CA 0.379 58.708 58.200 0.215 0.000 0.941 126 S CB 0.335 63.615 63.200 0.133 0.000 0.829 126 S HN 0.107 nan 8.310 nan 0.000 0.530 127 A N 1.574 124.408 122.820 0.022 0.000 2.594 127 A HA 0.680 5.000 4.320 -0.000 0.000 0.296 127 A C -3.209 174.109 177.584 -0.443 0.000 1.061 127 A CA -1.456 50.390 52.037 -0.318 0.000 0.689 127 A CB 0.774 19.696 19.000 -0.129 0.000 1.280 127 A HN 0.052 nan 8.150 nan 0.000 0.406 128 P HA 0.276 nan 4.420 nan 0.000 0.274 128 P C 0.186 177.434 177.300 -0.087 0.000 1.246 128 P CA 0.053 62.917 63.100 -0.394 0.000 0.795 128 P CB 0.606 32.008 31.700 -0.496 0.000 1.006 129 T N -0.041 114.513 114.554 0.001 0.000 2.888 129 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 129 T C 1.251 176.011 174.700 0.100 0.000 1.001 129 T CA 1.385 63.508 62.100 0.038 0.000 1.147 129 T CB -1.324 67.561 68.868 0.029 0.000 0.931 129 T HN 0.781 nan 8.240 nan 0.000 0.541 130 G N 3.174 111.983 108.800 0.014 0.000 2.175 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 130 G C -0.172 174.505 174.900 -0.373 0.000 0.982 130 G CA 0.309 45.323 45.100 -0.144 0.000 0.641 130 G HN 0.751 nan 8.290 nan 0.000 0.527 131 Y N -0.380 119.867 120.300 -0.087 0.000 2.669 131 Y HA 0.708 5.258 4.550 0.000 0.000 0.335 131 Y C 0.741 176.584 175.900 -0.096 0.000 1.116 131 Y CA -0.242 57.803 58.100 -0.092 0.000 1.081 131 Y CB 1.585 39.967 38.460 -0.130 0.000 1.297 131 Y HN 0.367 nan 8.280 nan 0.000 0.484 132 T N -3.293 111.324 114.554 0.105 0.000 2.905 132 T HA 0.282 4.632 4.350 -0.000 0.000 0.283 132 T C 0.817 175.537 174.700 0.034 0.000 1.031 132 T CA -0.140 61.985 62.100 0.042 0.000 1.002 132 T CB 1.152 70.042 68.868 0.036 0.000 1.200 132 T HN 0.666 nan 8.240 nan 0.000 0.560 133 S N -0.573 115.151 115.700 0.038 0.000 2.474 133 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 133 S C 1.661 176.306 174.600 0.075 0.000 0.997 133 S CA 1.141 59.380 58.200 0.065 0.000 0.949 133 S CB -1.154 62.092 63.200 0.077 0.000 0.766 133 S HN 0.762 nan 8.310 nan 0.000 0.517 134 T N 2.461 117.054 114.554 0.065 0.000 2.852 134 T HA -0.004 4.345 4.350 -0.000 0.000 0.256 134 T C 2.063 176.812 174.700 0.082 0.000 1.038 134 T CA 1.655 63.795 62.100 0.067 0.000 1.141 134 T CB -0.613 68.287 68.868 0.053 0.000 0.869 134 T HN 0.811 nan 8.240 nan 0.000 0.439 135 T N -0.333 114.281 114.554 0.100 0.000 3.129 135 T HA 0.581 4.930 4.350 -0.000 0.000 0.251 135 T C 0.372 175.152 174.700 0.133 0.000 1.117 135 T CA -0.041 62.144 62.100 0.141 0.000 1.034 135 T CB -0.024 68.961 68.868 0.195 0.000 0.968 135 T HN 0.296 nan 8.240 nan 0.000 0.526 136 A N 1.102 123.967 122.820 0.074 0.000 2.375 136 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 136 A C -0.459 177.218 177.584 0.155 0.000 1.066 136 A CA -1.003 51.037 52.037 0.006 0.000 0.722 136 A CB 1.296 20.151 19.000 -0.241 0.000 1.206 136 A HN 0.333 nan 8.150 nan 0.000 0.435 137 R N 2.394 123.015 120.500 0.202 0.000 2.265 137 R HA 0.317 4.657 4.340 -0.000 0.000 0.328 137 R C -0.378 176.014 176.300 0.154 0.000 0.969 137 R CA -0.522 55.687 56.100 0.182 0.000 0.832 137 R CB 0.799 31.168 30.300 0.115 0.000 1.139 137 R HN 0.741 nan 8.270 nan 0.000 0.457 138 K N 3.715 124.159 120.400 0.072 0.000 2.402 138 K HA 0.029 4.349 4.320 -0.000 0.000 0.285 138 K C 0.677 177.138 176.600 -0.233 0.000 1.054 138 K CA 0.006 56.097 56.287 -0.327 0.000 1.001 138 K CB 0.644 33.008 32.500 -0.227 0.000 0.946 138 K HN 0.541 nan 8.250 nan 0.000 0.473 139 V N 0.814 120.543 119.914 -0.309 0.000 3.556 139 V HA 0.490 4.609 4.120 -0.000 0.000 0.287 139 V C 0.567 176.466 176.094 -0.324 0.000 1.422 139 V CA 0.489 62.596 62.300 -0.320 0.000 1.038 139 V CB 0.054 31.750 31.823 -0.212 0.000 0.850 139 V HN 0.858 nan 8.190 nan 0.000 0.437 140 G N -1.108 107.340 108.800 -0.587 0.000 2.392 140 G HA2 0.651 4.611 3.960 -0.000 0.000 0.260 140 G HA3 0.651 4.611 3.960 -0.000 0.000 0.260 140 G C -0.373 173.663 174.900 -1.440 0.000 1.226 140 G CA 0.305 44.665 45.100 -1.234 0.000 0.913 140 G HN 1.382 nan 8.290 nan 0.000 0.483 141 G N -1.798 106.182 108.800 -1.367 0.000 2.322 141 G HA2 0.779 4.739 3.960 -0.000 0.000 0.295 141 G HA3 0.779 4.739 3.960 -0.000 0.000 0.295 141 G C -1.347 173.498 174.900 -0.092 0.000 1.369 141 G CA 0.415 45.136 45.100 -0.632 0.000 0.821 141 G HN 2.015 nan 8.290 nan 0.000 0.536 142 F N -2.200 117.866 119.950 0.193 0.000 2.741 142 F HA 0.822 5.349 4.527 -0.000 0.000 0.313 142 F C -1.167 174.926 175.800 0.488 0.000 1.153 142 F CA -1.433 56.778 58.000 0.351 0.000 0.931 142 F CB 1.514 40.630 39.000 0.193 0.000 1.335 142 F HN 0.734 nan 8.300 nan 0.000 0.460 143 H N 0.449 119.888 119.070 0.615 0.000 2.476 143 H HA 0.383 4.939 4.556 -0.000 0.000 0.328 143 H C -1.823 173.891 175.328 0.645 0.000 1.073 143 H CA -0.822 55.531 56.048 0.507 0.000 1.229 143 H CB 1.077 31.068 29.762 0.381 0.000 1.432 143 H HN 0.694 nan 8.280 nan 0.000 0.477 144 Y N 4.855 125.225 120.300 0.117 0.000 2.535 144 Y HA 0.474 5.024 4.550 -0.000 0.000 0.349 144 Y C -0.380 175.441 175.900 -0.131 0.000 0.992 144 Y CA -0.604 57.588 58.100 0.152 0.000 1.248 144 Y CB -0.328 38.319 38.460 0.311 0.000 1.124 144 Y HN 0.824 nan 8.280 nan 0.000 0.520 145 A N 8.041 130.781 122.820 -0.134 0.000 2.304 145 A HA 0.411 4.731 4.320 -0.000 0.000 0.271 145 A C -1.778 175.715 177.584 -0.152 0.000 1.091 145 A CA -1.431 50.637 52.037 0.051 0.000 0.812 145 A CB 0.207 19.344 19.000 0.229 0.000 1.056 145 A HN 0.655 nan 8.150 nan 0.000 0.489 146 P HA 0.133 nan 4.420 nan 0.000 0.241 146 P C 0.536 177.988 177.300 0.252 0.000 1.191 146 P CA 1.296 64.363 63.100 -0.055 0.000 0.771 146 P CB 0.294 31.817 31.700 -0.295 0.000 0.929 147 G N -0.521 108.451 108.800 0.287 0.000 2.649 147 G HA2 0.413 4.373 3.960 -0.000 0.000 0.290 147 G HA3 0.413 4.373 3.960 -0.000 0.000 0.290 147 G C -1.087 173.865 174.900 0.088 0.000 1.426 147 G CA -0.331 44.897 45.100 0.212 0.000 0.794 147 G HN 0.037 nan 8.290 nan 0.000 0.483 148 S N 0.281 115.985 115.700 0.007 0.000 2.593 148 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 148 S C 0.310 174.910 174.600 0.000 0.000 1.334 148 S CA -0.589 57.602 58.200 -0.015 0.000 1.015 148 S CB 0.698 63.868 63.200 -0.050 0.000 0.912 148 S HN 0.527 nan 8.310 nan 0.000 0.541 149 N N 1.127 119.832 118.700 0.008 0.000 2.415 149 N HA 0.347 5.086 4.740 -0.000 0.000 0.248 149 N C -0.043 175.427 175.510 -0.066 0.000 1.271 149 N CA 0.139 53.190 53.050 0.001 0.000 0.913 149 N CB 0.180 38.701 38.487 0.056 0.000 1.129 149 N HN 0.945 nan 8.380 nan 0.000 0.444 150 A N 0.461 123.211 122.820 -0.117 0.000 2.454 150 A HA 0.431 4.751 4.320 -0.000 0.000 0.260 150 A C 1.100 178.590 177.584 -0.156 0.000 1.106 150 A CA -0.005 51.935 52.037 -0.162 0.000 0.780 150 A CB -0.071 18.796 19.000 -0.222 0.000 1.044 150 A HN 0.747 nan 8.150 nan 0.000 0.498 151 A N 2.187 124.930 122.820 -0.128 0.000 2.072 151 A HA 0.460 4.780 4.320 -0.000 0.000 0.216 151 A C 1.411 178.934 177.584 -0.101 0.000 1.156 151 A CA 1.857 53.834 52.037 -0.100 0.000 0.701 151 A CB -0.252 18.699 19.000 -0.082 0.000 0.816 151 A HN 1.692 nan 8.150 nan 0.000 0.458 152 A N -1.413 121.325 122.820 -0.138 0.000 3.421 152 A HA 0.616 4.936 4.320 -0.000 0.000 0.174 152 A C -0.350 177.076 177.584 -0.264 0.000 0.804 152 A CA -0.091 51.862 52.037 -0.140 0.000 1.121 152 A CB 0.116 19.053 19.000 -0.105 0.000 1.911 152 A HN 0.117 nan 8.150 nan 0.000 0.759 153 Q N -0.356 119.288 119.800 -0.259 0.000 2.318 153 Q HA 0.577 4.917 4.340 -0.000 0.000 0.371 153 Q C -0.417 175.439 176.000 -0.241 0.000 0.896 153 Q CA 0.301 55.897 55.803 -0.345 0.000 1.134 153 Q CB 1.190 29.719 28.738 -0.349 0.000 1.329 153 Q HN 0.722 nan 8.270 nan 0.000 0.413 154 A N 0.069 122.755 122.820 -0.224 0.000 2.568 154 A HA 0.622 4.942 4.320 -0.000 0.000 0.287 154 A C 0.704 178.147 177.584 -0.236 0.000 0.967 154 A CA 0.088 52.001 52.037 -0.207 0.000 1.004 154 A CB 0.162 19.060 19.000 -0.170 0.000 1.233 154 A HN 0.494 nan 8.150 nan 0.000 0.513 155 G N -0.704 107.953 108.800 -0.239 0.000 2.645 155 G HA2 0.285 4.244 3.960 -0.000 0.000 0.239 155 G HA3 0.285 4.244 3.960 -0.000 0.000 0.239 155 G C 0.503 175.277 174.900 -0.210 0.000 1.331 155 G CA -0.215 44.745 45.100 -0.233 0.000 0.890 155 G HN 1.667 nan 8.290 nan 0.000 0.572 156 G N -0.763 107.905 108.800 -0.218 0.000 3.209 156 G HA2 0.791 4.750 3.960 -0.000 0.000 0.236 156 G HA3 0.791 4.750 3.960 -0.000 0.000 0.236 156 G C -0.018 174.730 174.900 -0.253 0.000 1.329 156 G CA 0.538 45.523 45.100 -0.192 0.000 1.015 156 G HN 1.603 nan 8.290 nan 0.000 0.571 157 N N -2.426 116.150 118.700 -0.206 0.000 2.776 157 N HA 0.458 5.198 4.740 -0.000 0.000 0.319 157 N C 0.244 175.621 175.510 -0.222 0.000 1.316 157 N CA 0.161 53.084 53.050 -0.211 0.000 0.890 157 N CB 0.750 39.161 38.487 -0.127 0.000 1.165 157 N HN 0.451 nan 8.380 nan 0.000 0.596 158 T N -4.571 109.910 114.554 -0.123 0.000 3.293 158 T HA 0.295 4.644 4.350 -0.000 0.000 0.276 158 T C -0.502 174.243 174.700 0.075 0.000 1.003 158 T CA -0.519 61.599 62.100 0.031 0.000 0.916 158 T CB -1.227 67.683 68.868 0.070 0.000 1.134 158 T HN 0.414 nan 8.240 nan 0.000 0.530 159 T N 3.207 117.773 114.554 0.020 0.000 2.738 159 T HA 0.641 4.990 4.350 -0.000 0.000 0.298 159 T C 0.611 175.295 174.700 -0.026 0.000 0.962 159 T CA -0.490 61.615 62.100 0.009 0.000 0.972 159 T CB 0.711 69.571 68.868 -0.013 0.000 0.928 159 T HN 0.618 nan 8.240 nan 0.000 0.474 160 A N 4.766 127.559 122.820 -0.045 0.000 2.511 160 A HA 0.496 4.815 4.320 -0.000 0.000 0.242 160 A C 0.369 177.695 177.584 -0.430 0.000 1.069 160 A CA -0.130 51.759 52.037 -0.246 0.000 0.763 160 A CB 0.080 18.978 19.000 -0.171 0.000 1.001 160 A HN 0.885 nan 8.150 nan 0.000 0.498 161 Q N 1.366 120.734 119.800 -0.720 0.000 2.647 161 Q HA 0.516 4.856 4.340 -0.000 0.000 0.283 161 Q C -1.385 174.403 176.000 -0.353 0.000 0.943 161 Q CA -0.948 54.580 55.803 -0.459 0.000 0.813 161 Q CB 0.641 29.287 28.738 -0.153 0.000 1.477 161 Q HN 0.534 nan 8.270 nan 0.000 0.393 162 I N 2.236 122.782 120.570 -0.040 0.000 2.683 162 I HA 0.005 4.174 4.170 -0.000 0.000 0.286 162 I C 0.160 176.303 176.117 0.044 0.000 1.175 162 I CA -0.037 61.303 61.300 0.067 0.000 1.429 162 I CB 0.221 38.141 38.000 -0.133 0.000 1.371 162 I HN 0.558 nan 8.210 nan 0.000 0.569 163 N N 6.070 124.873 118.700 0.170 0.000 2.415 163 N HA 0.009 4.749 4.740 -0.000 0.000 0.246 163 N C 1.012 176.604 175.510 0.137 0.000 1.078 163 N CA -0.335 52.818 53.050 0.171 0.000 0.942 163 N CB 0.770 39.431 38.487 0.289 0.000 1.140 163 N HN 0.618 nan 8.380 nan 0.000 0.501 164 E N 2.884 123.059 120.200 -0.042 0.000 2.160 164 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 164 E C 0.358 176.918 176.600 -0.066 0.000 0.991 164 E CA 1.513 57.825 56.400 -0.148 0.000 0.810 164 E CB -0.408 29.071 29.700 -0.369 0.000 0.742 164 E HN 0.610 nan 8.360 nan 0.000 0.466 165 Y N 1.579 121.987 120.300 0.180 0.000 2.561 165 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 165 Y C 2.504 178.546 175.900 0.237 0.000 1.141 165 Y CA 0.790 58.988 58.100 0.164 0.000 1.303 165 Y CB 0.056 38.620 38.460 0.173 0.000 1.015 165 Y HN 0.228 nan 8.280 nan 0.000 0.547 166 S N -0.791 115.194 115.700 0.475 0.000 2.558 166 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 166 S C 0.527 175.583 174.600 0.760 0.000 0.975 166 S CA -0.208 58.367 58.200 0.626 0.000 0.912 166 S CB -0.725 62.815 63.200 0.566 0.000 0.776 166 S HN 0.245 nan 8.310 nan 0.000 0.526 167 L N 4.037 125.628 121.223 0.613 0.000 2.534 167 L HA 0.218 4.557 4.340 -0.000 0.000 0.271 167 L C 0.307 177.681 176.870 0.840 0.000 1.178 167 L CA -0.170 55.031 54.840 0.601 0.000 0.907 167 L CB 0.073 42.385 42.059 0.422 0.000 1.164 167 L HN 0.560 nan 8.230 nan 0.000 0.482 168 W N 3.571 125.252 121.300 0.635 0.000 2.950 168 W HA 0.642 5.302 4.660 -0.001 0.000 0.340 168 W C -1.209 175.636 176.519 0.544 0.000 1.139 168 W CA -1.191 56.516 57.345 0.604 0.000 1.188 168 W CB 1.218 30.834 29.460 0.261 0.000 1.426 168 W HN 0.557 nan 8.180 nan 0.000 0.531 169 D N 0.202 120.956 120.400 0.591 0.000 2.566 169 D HA 0.390 5.029 4.640 -0.000 0.000 0.254 169 D C 1.150 177.731 176.300 0.467 0.000 1.090 169 D CA -0.856 53.309 54.000 0.275 0.000 1.034 169 D CB 1.416 42.294 40.800 0.129 0.000 1.434 169 D HN 0.389 nan 8.370 nan 0.000 0.509 170 I N -3.119 117.553 120.570 0.170 0.000 3.010 170 I HA 0.008 4.178 4.170 -0.000 0.000 0.271 170 I C 0.799 177.035 176.117 0.198 0.000 1.293 170 I CA 0.643 62.053 61.300 0.184 0.000 1.452 170 I CB -0.405 37.550 38.000 -0.076 0.000 1.082 170 I HN 0.190 nan 8.210 nan 0.000 0.484 171 K N 0.344 120.924 120.400 0.301 0.000 2.469 171 K HA 0.297 4.617 4.320 -0.000 0.000 0.204 171 K C -0.778 176.059 176.600 0.396 0.000 1.047 171 K CA -0.145 56.332 56.287 0.317 0.000 1.072 171 K CB 0.838 33.558 32.500 0.367 0.000 0.863 171 K HN 0.232 nan 8.250 nan 0.000 0.530 172 F N 2.281 122.407 119.950 0.293 0.000 3.287 172 F HA 0.276 4.802 4.527 -0.000 0.000 0.379 172 F C -1.408 174.716 175.800 0.541 0.000 1.268 172 F CA -0.545 57.698 58.000 0.404 0.000 1.220 172 F CB 0.807 40.045 39.000 0.397 0.000 1.687 172 F HN -0.078 nan 8.300 nan 0.000 0.648 173 R N 3.465 124.135 120.500 0.284 0.000 2.728 173 R HA 0.547 4.886 4.340 -0.000 0.000 0.274 173 R C -3.368 172.602 176.300 -0.550 0.000 1.032 173 R CA -2.203 53.845 56.100 -0.087 0.000 0.866 173 R CB 0.703 31.000 30.300 -0.005 0.000 1.263 173 R HN 0.096 nan 8.270 nan 0.000 0.475 174 P HA -0.024 nan 4.420 nan 0.000 0.264 174 P C 0.128 177.189 177.300 -0.399 0.000 1.183 174 P CA 0.516 63.023 63.100 -0.988 0.000 0.763 174 P CB 0.817 31.979 31.700 -0.896 0.000 0.807 175 A N 3.728 126.445 122.820 -0.172 0.000 2.067 175 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 175 A C 1.188 178.716 177.584 -0.094 0.000 1.158 175 A CA 1.123 53.107 52.037 -0.088 0.000 0.661 175 A CB -0.994 18.002 19.000 -0.008 0.000 0.801 175 A HN 0.642 nan 8.150 nan 0.000 0.452 176 A N -0.658 122.096 122.820 -0.109 0.000 2.498 176 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 176 A C 1.187 178.694 177.584 -0.129 0.000 1.068 176 A CA 0.149 52.138 52.037 -0.081 0.000 0.766 176 A CB -0.017 18.947 19.000 -0.061 0.000 1.003 176 A HN 0.764 nan 8.150 nan 0.000 0.497 177 L N 1.059 122.238 121.223 -0.073 0.000 2.042 177 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 177 L C 0.791 177.574 176.870 -0.145 0.000 1.076 177 L CA 2.221 57.011 54.840 -0.085 0.000 0.749 177 L CB -0.307 41.733 42.059 -0.032 0.000 0.893 177 L HN 0.766 nan 8.230 nan 0.000 0.432 178 D N -0.377 119.941 120.400 -0.137 0.000 2.359 178 D HA 0.196 4.836 4.640 -0.000 0.000 0.230 178 D C -1.827 174.280 176.300 -0.321 0.000 1.118 178 D CA -2.323 51.555 54.000 -0.204 0.000 0.844 178 D CB 1.385 42.116 40.800 -0.114 0.000 1.059 178 D HN 0.178 nan 8.370 nan 0.000 0.493 179 P HA 0.064 nan 4.420 nan 0.000 0.249 179 P C 0.135 177.107 177.300 -0.548 0.000 1.229 179 P CA -0.049 62.590 63.100 -0.769 0.000 0.788 179 P CB 0.507 31.295 31.700 -1.520 0.000 1.072 180 R N 0.179 120.476 120.500 -0.338 0.000 2.543 180 R HA 0.379 4.719 4.340 -0.000 0.000 0.277 180 R C 1.151 177.438 176.300 -0.020 0.000 1.074 180 R CA 0.742 56.773 56.100 -0.115 0.000 1.076 180 R CB -0.329 29.859 30.300 -0.188 0.000 0.993 180 R HN 0.121 nan 8.270 nan 0.000 0.459 181 G N 1.953 110.821 108.800 0.113 0.000 2.160 181 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 181 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 181 G C -0.001 174.909 174.900 0.017 0.000 1.008 181 G CA 0.131 45.269 45.100 0.063 0.000 0.724 181 G HN 0.435 nan 8.290 nan 0.000 0.514 182 M N -0.359 119.304 119.600 0.105 0.000 2.664 182 M HA 0.662 5.142 4.480 -0.000 0.000 0.314 182 M C -0.018 176.540 176.300 0.429 0.000 1.200 182 M CA -0.630 54.796 55.300 0.209 0.000 0.916 182 M CB 2.459 35.171 32.600 0.188 0.000 1.717 182 M HN 0.144 nan 8.290 nan 0.000 0.470 183 T N 1.426 116.220 114.554 0.400 0.000 2.900 183 T HA 0.562 4.911 4.350 -0.000 0.000 0.295 183 T C -1.699 172.924 174.700 -0.129 0.000 1.044 183 T CA -0.679 61.595 62.100 0.289 0.000 0.995 183 T CB 1.332 70.317 68.868 0.194 0.000 1.072 183 T HN 0.513 nan 8.240 nan 0.000 0.473 184 L N 5.978 126.811 121.223 -0.650 0.000 2.278 184 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 184 L C -0.634 175.590 176.870 -1.076 0.000 1.072 184 L CA -0.073 53.966 54.840 -1.334 0.000 0.819 184 L CB 0.569 41.706 42.059 -1.536 0.000 1.176 184 L HN 0.457 nan 8.230 nan 0.000 0.435 185 V N 7.171 126.251 119.914 -1.391 0.000 2.353 185 V HA 0.431 4.551 4.120 -0.000 0.000 0.264 185 V C 1.174 176.204 176.094 -1.773 0.000 1.049 185 V CA 0.089 61.235 62.300 -1.924 0.000 0.896 185 V CB 0.148 30.819 31.823 -1.919 0.000 1.025 185 V HN 1.097 nan 8.190 nan 0.000 0.475 186 A N 4.443 125.943 122.820 -2.200 0.000 2.826 186 A HA -0.102 4.218 4.320 -0.000 0.000 0.274 186 A C 1.849 179.065 177.584 -0.613 0.000 1.443 186 A CA 1.308 52.647 52.037 -1.163 0.000 0.833 186 A CB -1.696 16.850 19.000 -0.757 0.000 1.023 186 A HN 2.486 nan 8.150 nan 0.000 0.600 187 G N -3.249 105.166 108.800 -0.641 0.000 2.189 187 G HA2 0.021 3.981 3.960 -0.000 0.000 0.267 187 G HA3 0.021 3.981 3.960 -0.000 0.000 0.267 187 G C 1.260 175.906 174.900 -0.424 0.000 0.975 187 G CA 1.556 46.390 45.100 -0.444 0.000 0.644 187 G HN 2.381 nan 8.290 nan 0.000 0.537 188 A N -0.917 121.629 122.820 -0.457 0.000 1.993 188 A HA 0.759 5.079 4.320 -0.000 0.000 0.207 188 A C 0.614 178.207 177.584 0.016 0.000 1.224 188 A CA 1.694 53.644 52.037 -0.146 0.000 0.749 188 A CB 0.274 19.262 19.000 -0.020 0.000 0.884 188 A HN 1.743 nan 8.150 nan 0.000 0.467 189 F N -5.516 114.243 119.950 -0.320 0.000 2.807 189 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 189 F C -2.013 173.607 175.800 -0.299 0.000 1.162 189 F CA -2.116 55.792 58.000 -0.152 0.000 0.910 189 F CB 0.207 39.177 39.000 -0.049 0.000 1.314 189 F HN -0.022 nan 8.300 nan 0.000 0.454 190 W N 1.715 123.009 121.300 -0.011 0.000 2.512 190 W HA 0.830 5.490 4.660 -0.000 0.000 0.335 190 W C -0.432 176.122 176.519 0.059 0.000 1.088 190 W CA -0.654 56.633 57.345 -0.098 0.000 1.236 190 W CB 1.935 31.385 29.460 -0.017 0.000 1.307 190 W HN 0.808 nan 8.180 nan 0.000 0.567 191 A N 1.924 124.857 122.820 0.188 0.000 2.401 191 A HA 0.531 4.851 4.320 -0.000 0.000 0.310 191 A C -1.113 176.561 177.584 0.149 0.000 1.075 191 A CA -0.805 51.347 52.037 0.193 0.000 0.746 191 A CB 0.871 19.943 19.000 0.119 0.000 1.277 191 A HN 0.516 nan 8.150 nan 0.000 0.425 192 D N 1.652 122.127 120.400 0.126 0.000 2.450 192 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 192 D C 1.310 177.612 176.300 0.002 0.000 1.162 192 D CA 0.231 54.273 54.000 0.070 0.000 0.879 192 D CB 0.735 41.583 40.800 0.080 0.000 1.163 192 D HN 0.435 nan 8.370 nan 0.000 0.472 193 I N 1.825 122.321 120.570 -0.123 0.000 2.286 193 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 193 I C 0.337 176.166 176.117 -0.480 0.000 1.115 193 I CA 1.261 62.336 61.300 -0.376 0.000 1.392 193 I CB -0.017 37.562 38.000 -0.703 0.000 1.065 193 I HN 0.330 nan 8.210 nan 0.000 0.418 194 Y N -0.203 120.121 120.300 0.039 0.000 2.446 194 Y HA 0.488 5.038 4.550 -0.000 0.000 0.338 194 Y C 0.111 176.049 175.900 0.063 0.000 1.055 194 Y CA -1.248 56.886 58.100 0.058 0.000 1.101 194 Y CB 0.749 39.237 38.460 0.048 0.000 1.221 194 Y HN -0.198 nan 8.280 nan 0.000 0.460 195 L N 2.865 124.229 121.223 0.235 0.000 2.506 195 L HA -0.022 4.318 4.340 -0.000 0.000 0.281 195 L C 0.104 177.067 176.870 0.156 0.000 1.228 195 L CA -0.280 54.659 54.840 0.165 0.000 0.850 195 L CB 0.116 42.258 42.059 0.137 0.000 1.110 195 L HN 0.487 nan 8.230 nan 0.000 0.496 196 L N 2.314 123.623 121.223 0.143 0.000 2.540 196 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 196 L C 0.577 177.541 176.870 0.158 0.000 1.212 196 L CA 0.670 55.595 54.840 0.142 0.000 0.893 196 L CB 0.364 42.540 42.059 0.194 0.000 1.138 196 L HN 0.562 nan 8.230 nan 0.000 0.491 197 G N 3.699 112.575 108.800 0.126 0.000 2.437 197 G HA2 0.441 4.400 3.960 -0.000 0.000 0.319 197 G HA3 0.441 4.400 3.960 -0.000 0.000 0.319 197 G C 0.746 175.746 174.900 0.165 0.000 1.158 197 G CA -0.292 44.875 45.100 0.112 0.000 0.899 197 G HN 0.632 nan 8.290 nan 0.000 0.502 198 V N 1.110 121.100 119.914 0.125 0.000 2.287 198 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 198 V C 1.402 177.541 176.094 0.076 0.000 1.053 198 V CA 1.371 63.745 62.300 0.124 0.000 1.027 198 V CB -0.298 31.565 31.823 0.067 0.000 0.646 198 V HN 0.604 nan 8.190 nan 0.000 0.447 199 N N 0.332 119.038 118.700 0.009 0.000 3.052 199 N HA 0.070 4.810 4.740 -0.000 0.000 0.302 199 N C 0.987 176.438 175.510 -0.099 0.000 1.332 199 N CA 0.096 53.096 53.050 -0.083 0.000 1.129 199 N CB 0.055 38.505 38.487 -0.061 0.000 1.436 199 N HN 0.808 nan 8.380 nan 0.000 0.536 200 H N -1.767 117.296 119.070 -0.012 0.000 2.529 200 H HA 0.134 4.690 4.556 -0.000 0.000 0.277 200 H C 1.732 177.062 175.328 0.004 0.000 0.999 200 H CA 0.391 56.411 56.048 -0.047 0.000 1.256 200 H CB -0.005 29.714 29.762 -0.073 0.000 1.402 200 H HN 0.168 nan 8.280 nan 0.000 0.566 201 L N 0.710 121.743 121.223 -0.316 0.000 2.027 201 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 201 L C 2.605 179.460 176.870 -0.026 0.000 1.074 201 L CA 1.829 56.603 54.840 -0.110 0.000 0.745 201 L CB -0.603 41.339 42.059 -0.195 0.000 0.898 201 L HN 0.597 nan 8.230 nan 0.000 0.433 202 T N -4.881 109.634 114.554 -0.065 0.000 2.978 202 T HA -0.061 4.289 4.350 -0.000 0.000 0.262 202 T C 1.317 175.997 174.700 -0.034 0.000 1.063 202 T CA 0.810 62.885 62.100 -0.041 0.000 1.140 202 T CB -0.114 68.724 68.868 -0.050 0.000 0.886 202 T HN 0.136 nan 8.240 nan 0.000 0.470 203 D N 1.270 121.649 120.400 -0.035 0.000 2.367 203 D HA 0.331 4.971 4.640 -0.000 0.000 0.207 203 D C 1.359 177.633 176.300 -0.043 0.000 1.034 203 D CA 0.869 54.846 54.000 -0.037 0.000 0.861 203 D CB 0.157 40.937 40.800 -0.034 0.000 0.943 203 D HN 0.691 nan 8.370 nan 0.000 0.515 204 G N 0.707 109.484 108.800 -0.039 0.000 2.888 204 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.441 204 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.441 204 G C 1.094 175.886 174.900 -0.181 0.000 1.461 204 G CA 0.332 45.358 45.100 -0.123 0.000 0.897 204 G HN 0.173 nan 8.290 nan 0.000 0.547 205 T N -3.012 111.340 114.554 -0.336 0.000 2.995 205 T HA 0.347 4.697 4.350 -0.000 0.000 0.269 205 T C 1.342 176.024 174.700 -0.031 0.000 1.091 205 T CA 1.821 63.787 62.100 -0.223 0.000 1.128 205 T CB 0.134 68.838 68.868 -0.274 0.000 0.891 205 T HN 1.769 nan 8.240 nan 0.000 0.492 206 S N 0.646 116.352 115.700 0.010 0.000 2.718 206 S HA 0.575 5.044 4.470 -0.000 0.000 0.294 206 S C -0.965 173.759 174.600 0.208 0.000 1.157 206 S CA -0.866 57.426 58.200 0.153 0.000 1.121 206 S CB 0.460 63.737 63.200 0.129 0.000 1.015 206 S HN 0.502 nan 8.310 nan 0.000 0.479 207 K N 3.299 123.773 120.400 0.124 0.000 2.498 207 K HA 0.324 4.644 4.320 -0.000 0.000 0.254 207 K C -1.669 174.604 176.600 -0.545 0.000 0.933 207 K CA -0.810 55.431 56.287 -0.076 0.000 0.806 207 K CB 1.384 33.852 32.500 -0.053 0.000 1.301 207 K HN 0.583 nan 8.250 nan 0.000 0.432 208 Y N 3.551 123.344 120.300 -0.846 0.000 2.346 208 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 208 Y C 0.490 176.128 175.900 -0.437 0.000 1.178 208 Y CA 0.722 58.249 58.100 -0.956 0.000 1.331 208 Y CB 0.575 38.732 38.460 -0.506 0.000 1.253 208 Y HN 0.952 nan 8.280 nan 0.000 0.529 209 N N 2.020 120.086 118.700 -1.057 0.000 2.740 209 N HA -0.178 4.561 4.740 -0.000 0.000 0.248 209 N C -1.622 173.636 175.510 -0.421 0.000 1.062 209 N CA 1.049 53.584 53.050 -0.860 0.000 0.704 209 N CB -1.297 36.553 38.487 -1.062 0.000 0.968 209 N HN 0.670 nan 8.380 nan 0.000 0.547 210 V N -3.888 115.837 119.914 -0.314 0.000 3.046 210 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 210 V C 0.830 176.850 176.094 -0.124 0.000 1.104 210 V CA -0.610 61.583 62.300 -0.178 0.000 1.006 210 V CB 1.822 33.569 31.823 -0.127 0.000 1.058 210 V HN 0.104 nan 8.190 nan 0.000 0.440 211 T N 3.350 117.859 114.554 -0.074 0.000 2.834 211 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 211 T C 0.144 174.848 174.700 0.006 0.000 0.966 211 T CA 0.381 62.459 62.100 -0.038 0.000 1.141 211 T CB -0.119 68.735 68.868 -0.023 0.000 0.905 211 T HN 0.543 nan 8.240 nan 0.000 0.535 212 I N 2.831 123.415 120.570 0.023 0.000 2.529 212 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 212 I C 0.888 177.084 176.117 0.130 0.000 1.082 212 I CA -0.553 60.792 61.300 0.075 0.000 1.406 212 I CB 0.758 38.799 38.000 0.067 0.000 1.405 212 I HN 0.615 nan 8.210 nan 0.000 0.548 213 A N 5.342 128.284 122.820 0.204 0.000 2.366 213 A HA 0.506 4.826 4.320 -0.000 0.000 0.272 213 A C -0.571 177.268 177.584 0.426 0.000 1.135 213 A CA -0.197 52.026 52.037 0.310 0.000 0.804 213 A CB 0.120 19.341 19.000 0.370 0.000 1.064 213 A HN 0.841 nan 8.150 nan 0.000 0.499 214 D N -0.034 120.626 120.400 0.433 0.000 2.825 214 D HA 0.446 5.086 4.640 -0.000 0.000 0.327 214 D C 0.965 177.521 176.300 0.428 0.000 1.277 214 D CA 0.034 54.286 54.000 0.420 0.000 0.950 214 D CB 0.115 41.043 40.800 0.213 0.000 1.438 214 D HN 0.332 nan 8.370 nan 0.000 0.526 215 G N -1.022 107.975 108.800 0.327 0.000 2.470 215 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 215 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 215 G C 0.864 175.887 174.900 0.206 0.000 1.121 215 G CA 0.800 46.073 45.100 0.288 0.000 0.766 215 G HN 0.315 nan 8.290 nan 0.000 0.553 216 S N -0.474 115.333 115.700 0.179 0.000 2.578 216 S HA 0.568 5.038 4.470 -0.000 0.000 0.231 216 S C 0.563 175.237 174.600 0.123 0.000 0.994 216 S CA 0.277 58.558 58.200 0.136 0.000 0.956 216 S CB 0.859 64.130 63.200 0.118 0.000 0.870 216 S HN 0.573 nan 8.310 nan 0.000 0.494 217 A N 2.174 125.084 122.820 0.150 0.000 3.156 217 A HA 0.554 4.874 4.320 -0.000 0.000 0.311 217 A C 0.192 177.868 177.584 0.153 0.000 1.129 217 A CA -0.693 51.420 52.037 0.127 0.000 0.809 217 A CB 0.133 19.201 19.000 0.113 0.000 1.257 217 A HN 0.267 nan 8.150 nan 0.000 0.491 218 S N 1.946 117.725 115.700 0.131 0.000 2.572 218 S HA 0.553 5.023 4.470 -0.000 0.000 0.279 218 S C -2.116 172.542 174.600 0.097 0.000 1.341 218 S CA -0.811 57.452 58.200 0.105 0.000 1.043 218 S CB 0.215 63.486 63.200 0.118 0.000 0.887 218 S HN 0.468 nan 8.310 nan 0.000 0.516 219 P HA 0.164 nan 4.420 nan 0.000 0.272 219 P C -0.482 176.960 177.300 0.237 0.000 1.230 219 P CA -0.511 62.694 63.100 0.175 0.000 0.788 219 P CB 0.397 32.145 31.700 0.078 0.000 0.949 220 K N 1.349 121.833 120.400 0.141 0.000 2.489 220 K HA -0.008 4.312 4.320 -0.000 0.000 0.278 220 K C 0.571 177.167 176.600 -0.008 0.000 1.000 220 K CA 0.233 56.490 56.287 -0.050 0.000 1.012 220 K CB 0.178 32.506 32.500 -0.287 0.000 0.903 220 K HN 0.431 nan 8.250 nan 0.000 0.485 221 K N 1.784 121.991 120.400 -0.323 0.000 2.412 221 K HA -0.038 4.281 4.320 -0.000 0.000 0.284 221 K C 0.106 176.611 176.600 -0.159 0.000 1.046 221 K CA 0.165 56.030 56.287 -0.703 0.000 0.999 221 K CB 0.457 32.569 32.500 -0.647 0.000 0.941 221 K HN 0.536 nan 8.250 nan 0.000 0.474 222 S N 2.902 118.673 115.700 0.119 0.000 2.563 222 S HA -0.055 4.414 4.470 -0.000 0.000 0.294 222 S C 1.217 175.945 174.600 0.213 0.000 1.279 222 S CA 0.187 58.638 58.200 0.419 0.000 1.069 222 S CB 0.488 64.101 63.200 0.689 0.000 0.828 222 S HN 0.744 nan 8.310 nan 0.000 0.497 223 T N 2.644 117.304 114.554 0.177 0.000 3.085 223 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 223 T C 1.233 175.852 174.700 -0.135 0.000 1.127 223 T CA 0.557 62.663 62.100 0.010 0.000 1.103 223 T CB -0.147 68.734 68.868 0.021 0.000 0.921 223 T HN 0.714 nan 8.240 nan 0.000 0.510 224 K N 0.075 120.302 120.400 -0.288 0.000 2.400 224 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 224 K C -0.261 175.896 176.600 -0.739 0.000 1.033 224 K CA 0.447 56.377 56.287 -0.595 0.000 1.021 224 K CB 0.154 32.111 32.500 -0.904 0.000 0.808 224 K HN 0.413 nan 8.250 nan 0.000 0.505 225 F N 0.114 120.045 119.950 -0.033 0.000 2.761 225 F HA 0.291 4.818 4.527 -0.000 0.000 0.367 225 F C 0.827 176.623 175.800 -0.007 0.000 1.386 225 F CA -0.581 57.420 58.000 0.002 0.000 1.177 225 F CB 1.285 40.320 39.000 0.059 0.000 1.092 225 F HN 0.076 nan 8.300 nan 0.000 0.517 226 G N -0.156 108.675 108.800 0.052 0.000 2.175 226 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 226 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 226 G C 0.615 175.505 174.900 -0.017 0.000 0.982 226 G CA -0.315 44.795 45.100 0.018 0.000 0.641 226 G HN 0.854 nan 8.290 nan 0.000 0.527 227 G N 0.105 108.890 108.800 -0.026 0.000 2.507 227 G HA2 0.513 4.473 3.960 -0.000 0.000 0.271 227 G HA3 0.513 4.473 3.960 -0.000 0.000 0.271 227 G C 0.554 175.422 174.900 -0.053 0.000 1.189 227 G CA 0.566 45.625 45.100 -0.068 0.000 0.859 227 G HN 0.502 nan 8.290 nan 0.000 0.542 228 D N -1.461 118.902 120.400 -0.061 0.000 2.398 228 D HA 0.221 4.861 4.640 -0.000 0.000 0.210 228 D C 1.534 177.804 176.300 -0.049 0.000 1.094 228 D CA 0.595 54.566 54.000 -0.049 0.000 0.839 228 D CB 0.199 40.972 40.800 -0.045 0.000 0.963 228 D HN 1.007 nan 8.370 nan 0.000 0.506 229 G N -0.285 108.479 108.800 -0.059 0.000 2.258 229 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 229 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 229 G C 1.310 176.165 174.900 -0.076 0.000 1.006 229 G CA 0.432 45.494 45.100 -0.063 0.000 0.620 229 G HN 0.367 nan 8.290 nan 0.000 0.511 230 S N 0.140 115.799 115.700 -0.069 0.000 2.506 230 S HA 0.613 5.083 4.470 -0.000 0.000 0.230 230 S C 1.370 175.928 174.600 -0.070 0.000 1.066 230 S CA 0.985 59.147 58.200 -0.063 0.000 0.940 230 S CB 0.277 63.449 63.200 -0.047 0.000 0.818 230 S HN 1.589 nan 8.310 nan 0.000 0.518 231 A N 1.682 124.455 122.820 -0.080 0.000 2.371 231 A HA 0.748 5.068 4.320 -0.000 0.000 0.257 231 A C 0.277 177.789 177.584 -0.121 0.000 1.089 231 A CA -0.249 51.738 52.037 -0.085 0.000 0.794 231 A CB 0.107 19.056 19.000 -0.085 0.000 1.029 231 A HN 0.474 nan 8.150 nan 0.000 0.488 232 A N 1.153 123.920 122.820 -0.088 0.000 2.269 232 A HA 0.648 4.968 4.320 -0.000 0.000 0.319 232 A C -0.509 177.015 177.584 -0.101 0.000 1.110 232 A CA -0.531 51.458 52.037 -0.079 0.000 0.847 232 A CB 0.047 19.052 19.000 0.009 0.000 1.161 232 A HN 0.716 nan 8.150 nan 0.000 0.497 233 Y N 0.620 120.914 120.300 -0.009 0.000 2.652 233 Y HA 0.038 4.588 4.550 -0.000 0.000 0.344 233 Y C 2.188 178.088 175.900 -0.000 0.000 1.254 233 Y CA 1.222 59.313 58.100 -0.014 0.000 1.480 233 Y CB 0.534 38.963 38.460 -0.051 0.000 1.345 233 Y HN 0.819 nan 8.280 nan 0.000 0.617 234 S N -0.573 115.231 115.700 0.172 0.000 2.402 234 S HA -0.098 4.371 4.470 -0.000 0.000 0.229 234 S C 0.122 174.793 174.600 0.117 0.000 1.021 234 S CA 1.349 59.615 58.200 0.109 0.000 0.974 234 S CB -0.388 62.862 63.200 0.084 0.000 0.800 234 S HN 0.812 nan 8.310 nan 0.000 0.484 235 D N -1.341 119.142 120.400 0.139 0.000 2.752 235 D HA 0.467 5.107 4.640 -0.000 0.000 0.313 235 D C -0.036 176.330 176.300 0.110 0.000 1.225 235 D CA -0.359 53.719 54.000 0.130 0.000 0.976 235 D CB 0.625 41.502 40.800 0.129 0.000 1.443 235 D HN 0.062 nan 8.370 nan 0.000 0.515 236 G N -0.675 108.231 108.800 0.177 0.000 4.294 236 G HA2 0.551 4.510 3.960 -0.000 0.000 0.301 236 G HA3 0.551 4.510 3.960 -0.000 0.000 0.301 236 G C 0.333 175.502 174.900 0.449 0.000 1.321 236 G CA -0.006 45.257 45.100 0.271 0.000 1.190 236 G HN 0.662 nan 8.290 nan 0.000 0.600 237 A N -0.163 122.787 122.820 0.217 0.000 2.448 237 A HA 0.293 4.612 4.320 -0.000 0.000 0.239 237 A C 1.098 178.633 177.584 -0.082 0.000 1.080 237 A CA -0.179 51.959 52.037 0.168 0.000 0.779 237 A CB 0.350 19.463 19.000 0.188 0.000 1.026 237 A HN 0.659 nan 8.150 nan 0.000 0.499 238 W N 1.142 121.839 121.300 -1.005 0.000 2.290 238 W HA -0.339 4.321 4.660 -0.000 0.000 0.318 238 W C 1.381 177.452 176.519 -0.746 0.000 1.248 238 W CA 2.566 58.905 57.345 -1.676 0.000 1.263 238 W CB -0.544 27.712 29.460 -2.007 0.000 1.147 238 W HN 0.791 nan 8.180 nan 0.000 0.494 239 Y N 0.884 121.094 120.300 -0.150 0.000 2.102 239 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 239 Y C 2.505 178.093 175.900 -0.521 0.000 1.178 239 Y CA 2.222 60.191 58.100 -0.218 0.000 1.146 239 Y CB -1.431 37.004 38.460 -0.042 0.000 0.968 239 Y HN 0.051 nan 8.280 nan 0.000 0.504 240 N N -0.823 117.631 118.700 -0.410 0.000 2.171 240 N HA -0.119 4.620 4.740 -0.000 0.000 0.184 240 N C 1.741 176.775 175.510 -0.793 0.000 1.021 240 N CA 1.138 53.666 53.050 -0.870 0.000 0.854 240 N CB -0.849 36.929 38.487 -1.182 0.000 0.994 240 N HN 0.258 nan 8.380 nan 0.000 0.426 241 F N 1.678 121.307 119.950 -0.536 0.000 2.134 241 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 241 F C 2.432 177.935 175.800 -0.496 0.000 1.097 241 F CA 1.076 58.830 58.000 -0.409 0.000 1.264 241 F CB -0.634 38.213 39.000 -0.255 0.000 1.001 241 F HN 0.019 nan 8.300 nan 0.000 0.479 242 A N -0.473 121.959 122.820 -0.647 0.000 1.933 242 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 242 A C 2.142 179.483 177.584 -0.406 0.000 1.175 242 A CA 1.873 53.492 52.037 -0.696 0.000 0.628 242 A CB -0.862 17.322 19.000 -1.360 0.000 0.814 242 A HN 0.447 nan 8.150 nan 0.000 0.444 243 E N -0.318 119.625 120.200 -0.428 0.000 2.077 243 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 243 E C 1.843 178.387 176.600 -0.092 0.000 0.989 243 E CA 1.342 57.525 56.400 -0.362 0.000 0.800 243 E CB -0.125 29.302 29.700 -0.454 0.000 0.746 243 E HN 0.299 nan 8.360 nan 0.000 0.452 244 V N 1.002 120.857 119.914 -0.099 0.000 2.343 244 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 244 V C 2.404 178.553 176.094 0.092 0.000 1.051 244 V CA 1.489 63.784 62.300 -0.009 0.000 1.036 244 V CB -0.380 31.283 31.823 -0.266 0.000 0.654 244 V HN 0.422 nan 8.190 nan 0.000 0.451 245 M N -0.461 119.149 119.600 0.018 0.000 2.117 245 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 245 M C 2.294 178.672 176.300 0.130 0.000 1.065 245 M CA 1.908 57.251 55.300 0.073 0.000 1.114 245 M CB -1.809 30.799 32.600 0.013 0.000 1.361 245 M HN 0.374 nan 8.290 nan 0.000 0.408 246 T N -0.560 114.053 114.554 0.100 0.000 2.720 246 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 246 T C 1.781 176.625 174.700 0.240 0.000 1.037 246 T CA 1.652 63.843 62.100 0.151 0.000 1.144 246 T CB -0.535 68.410 68.868 0.130 0.000 0.864 246 T HN 0.366 nan 8.240 nan 0.000 0.444 247 H N 1.438 120.616 119.070 0.180 0.000 2.321 247 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 247 H C 1.539 176.789 175.328 -0.129 0.000 1.102 247 H CA 1.961 58.035 56.048 0.042 0.000 1.266 247 H CB -0.533 29.222 29.762 -0.011 0.000 1.363 247 H HN 0.547 nan 8.280 nan 0.000 0.492 248 H N -1.182 118.059 119.070 0.285 0.000 2.524 248 H HA 0.251 4.807 4.556 -0.000 0.000 0.280 248 H C 1.218 176.594 175.328 0.081 0.000 1.018 248 H CA 0.522 56.659 56.048 0.148 0.000 1.165 248 H CB 0.203 29.980 29.762 0.026 0.000 1.411 248 H HN 0.595 nan 8.280 nan 0.000 0.569 249 G N 0.739 109.637 108.800 0.162 0.000 2.198 249 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 249 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 249 G C 0.057 175.011 174.900 0.090 0.000 1.042 249 G CA 0.302 45.461 45.100 0.097 0.000 0.791 249 G HN 0.411 nan 8.290 nan 0.000 0.502 250 K N -1.018 119.448 120.400 0.110 0.000 2.261 250 K HA 0.863 5.182 4.320 -0.000 0.000 0.242 250 K C 0.464 177.113 176.600 0.082 0.000 1.083 250 K CA -0.987 55.357 56.287 0.095 0.000 0.880 250 K CB 1.505 34.062 32.500 0.095 0.000 1.353 250 K HN 0.461 nan 8.250 nan 0.000 0.486 251 R N -0.237 120.310 120.500 0.078 0.000 2.781 251 R HA 0.464 4.804 4.340 -0.000 0.000 0.269 251 R C -1.189 175.154 176.300 0.071 0.000 1.025 251 R CA -0.960 55.176 56.100 0.061 0.000 0.914 251 R CB 0.406 30.748 30.300 0.071 0.000 1.236 251 R HN 0.323 nan 8.270 nan 0.000 0.465 252 L N 1.609 122.869 121.223 0.061 0.000 2.436 252 L HA 0.402 4.741 4.340 -0.000 0.000 0.265 252 L C -1.850 175.108 176.870 0.146 0.000 1.168 252 L CA -2.050 52.852 54.840 0.104 0.000 0.815 252 L CB 0.578 42.689 42.059 0.087 0.000 1.109 252 L HN 0.464 nan 8.230 nan 0.000 0.462 253 P HA 0.098 nan 4.420 nan 0.000 0.277 253 P C -0.972 176.475 177.300 0.246 0.000 1.240 253 P CA -0.424 62.785 63.100 0.182 0.000 0.798 253 P CB 0.904 32.765 31.700 0.269 0.000 0.979 254 N N 0.692 119.477 118.700 0.141 0.000 2.448 254 N HA 0.081 4.820 4.740 -0.000 0.000 0.274 254 N C 1.041 176.588 175.510 0.063 0.000 1.239 254 N CA -0.500 52.678 53.050 0.213 0.000 0.982 254 N CB 0.297 38.874 38.487 0.151 0.000 1.199 254 N HN 0.448 nan 8.380 nan 0.000 0.576 255 Y N 0.442 120.720 120.300 -0.037 0.000 2.200 255 Y HA -0.256 4.293 4.550 -0.000 0.000 0.290 255 Y C 2.254 178.061 175.900 -0.155 0.000 1.137 255 Y CA 1.215 59.128 58.100 -0.313 0.000 1.163 255 Y CB 0.156 38.700 38.460 0.139 0.000 0.988 255 Y HN 0.612 nan 8.280 nan 0.000 0.518 256 N N 0.592 119.340 118.700 0.080 0.000 2.120 256 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 256 N C 1.195 176.688 175.510 -0.029 0.000 1.024 256 N CA 2.015 55.060 53.050 -0.008 0.000 0.852 256 N CB -0.784 37.692 38.487 -0.019 0.000 1.003 256 N HN 0.482 nan 8.380 nan 0.000 0.424 257 E N -0.532 119.598 120.200 -0.117 0.000 2.107 257 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 257 E C 1.634 178.275 176.600 0.068 0.000 0.982 257 E CA 0.638 56.900 56.400 -0.229 0.000 0.809 257 E CB -0.277 29.049 29.700 -0.622 0.000 0.756 257 E HN 0.309 nan 8.360 nan 0.000 0.459 258 F N 2.491 122.373 119.950 -0.113 0.000 2.102 258 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 258 F C 2.503 178.324 175.800 0.035 0.000 1.105 258 F CA 2.012 59.956 58.000 -0.094 0.000 1.239 258 F CB -0.165 38.564 39.000 -0.451 0.000 0.991 258 F HN -0.055 nan 8.300 nan 0.000 0.474 259 Q N 0.203 120.068 119.800 0.109 0.000 2.170 259 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 259 Q C 2.119 178.171 176.000 0.087 0.000 0.976 259 Q CA 1.519 57.381 55.803 0.099 0.000 0.858 259 Q CB -0.776 28.026 28.738 0.106 0.000 0.907 259 Q HN 0.393 nan 8.270 nan 0.000 0.433 260 A N 1.915 124.794 122.820 0.098 0.000 1.872 260 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 260 A C 2.190 179.885 177.584 0.186 0.000 1.187 260 A CA 1.293 53.416 52.037 0.143 0.000 0.614 260 A CB -0.636 18.445 19.000 0.135 0.000 0.826 260 A HN 0.515 nan 8.150 nan 0.000 0.442 261 L N -2.203 119.073 121.223 0.089 0.000 2.201 261 L HA 0.221 4.560 4.340 -0.000 0.000 0.212 261 L C 2.105 179.030 176.870 0.092 0.000 1.105 261 L CA 2.101 56.975 54.840 0.056 0.000 0.775 261 L CB -0.711 41.378 42.059 0.050 0.000 0.913 261 L HN 0.171 nan 8.230 nan 0.000 0.440 262 A N -0.941 121.799 122.820 -0.134 0.000 2.195 262 A HA 0.192 4.512 4.320 -0.000 0.000 0.210 262 A C 0.911 178.488 177.584 -0.013 0.000 1.165 262 A CA -0.433 51.492 52.037 -0.186 0.000 0.806 262 A CB -0.755 17.906 19.000 -0.564 0.000 0.847 262 A HN 0.392 nan 8.150 nan 0.000 0.482 263 F N 0.925 120.868 119.950 -0.011 0.000 2.629 263 F HA 0.345 4.872 4.527 -0.000 0.000 0.377 263 F C 1.386 177.109 175.800 -0.129 0.000 1.101 263 F CA 1.507 59.494 58.000 -0.021 0.000 1.301 263 F CB 0.427 39.457 39.000 0.050 0.000 1.062 263 F HN 0.361 nan 8.300 nan 0.000 0.583 264 G N 2.766 110.932 108.800 -1.056 0.000 2.259 264 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 264 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 264 G C 0.540 175.194 174.900 -0.410 0.000 1.001 264 G CA 0.006 44.659 45.100 -0.745 0.000 0.627 264 G HN 0.950 nan 8.290 nan 0.000 0.501 265 T N 1.518 115.912 114.554 -0.267 0.000 2.795 265 T HA 0.441 4.791 4.350 -0.000 0.000 0.314 265 T C 0.817 175.432 174.700 -0.143 0.000 1.069 265 T CA 1.212 63.239 62.100 -0.120 0.000 1.071 265 T CB 0.292 69.176 68.868 0.027 0.000 0.988 265 T HN 0.350 nan 8.240 nan 0.000 0.543 266 T N 5.335 119.820 114.554 -0.115 0.000 2.738 266 T HA 0.158 4.508 4.350 -0.000 0.000 0.293 266 T C 0.193 174.896 174.700 0.006 0.000 0.913 266 T CA -0.472 61.558 62.100 -0.118 0.000 1.103 266 T CB 0.138 68.867 68.868 -0.232 0.000 0.880 266 T HN 0.491 nan 8.240 nan 0.000 0.526 267 E N 1.981 122.171 120.200 -0.017 0.000 2.390 267 E HA 0.385 4.734 4.350 -0.000 0.000 0.261 267 E C 0.944 177.572 176.600 0.046 0.000 1.076 267 E CA -0.172 56.246 56.400 0.029 0.000 0.905 267 E CB 0.605 30.311 29.700 0.010 0.000 0.984 267 E HN 0.815 nan 8.360 nan 0.000 0.427 268 A N 1.687 124.544 122.820 0.062 0.000 2.822 268 A HA -0.180 4.140 4.320 -0.000 0.000 0.287 268 A C 0.018 177.637 177.584 0.058 0.000 1.479 268 A CA 1.487 53.555 52.037 0.051 0.000 0.779 268 A CB -2.003 17.021 19.000 0.040 0.000 1.022 268 A HN 0.409 nan 8.150 nan 0.000 0.532 269 T N -0.101 114.513 114.554 0.101 0.000 2.933 269 T HA 0.663 5.012 4.350 -0.000 0.000 0.305 269 T C -0.282 174.558 174.700 0.233 0.000 1.092 269 T CA 0.192 62.387 62.100 0.159 0.000 1.008 269 T CB 1.958 70.925 68.868 0.166 0.000 1.102 269 T HN 0.597 nan 8.240 nan 0.000 0.469 270 S N 0.595 116.400 115.700 0.175 0.000 2.600 270 S HA 0.474 4.944 4.470 -0.000 0.000 0.300 270 S C 1.357 176.070 174.600 0.189 0.000 1.087 270 S CA -0.699 57.521 58.200 0.033 0.000 0.965 270 S CB 1.915 65.079 63.200 -0.058 0.000 1.089 270 S HN 0.737 nan 8.310 nan 0.000 0.496 271 S N 1.202 116.903 115.700 0.000 0.000 2.419 271 S HA 0.135 4.604 4.470 -0.000 0.000 0.233 271 S C 1.125 175.849 174.600 0.206 0.000 1.016 271 S CA 1.567 59.878 58.200 0.185 0.000 0.974 271 S CB -1.061 62.167 63.200 0.048 0.000 0.786 271 S HN 1.521 nan 8.310 nan 0.000 0.492 272 G N -0.463 108.456 108.800 0.199 0.000 2.698 272 G HA2 0.269 4.229 3.960 -0.000 0.000 0.233 272 G HA3 0.269 4.229 3.960 -0.000 0.000 0.233 272 G C 0.743 175.765 174.900 0.202 0.000 1.352 272 G CA -0.280 44.936 45.100 0.193 0.000 0.879 272 G HN 1.748 nan 8.290 nan 0.000 0.567 273 G N -2.594 106.289 108.800 0.139 0.000 2.552 273 G HA2 0.213 4.173 3.960 -0.000 0.000 0.265 273 G HA3 0.213 4.173 3.960 -0.000 0.000 0.265 273 G C 1.256 176.201 174.900 0.075 0.000 1.234 273 G CA 2.446 47.580 45.100 0.056 0.000 0.944 273 G HN 2.746 nan 8.290 nan 0.000 0.568 274 T N -3.103 111.348 114.554 -0.171 0.000 3.004 274 T HA 0.516 4.866 4.350 -0.000 0.000 0.266 274 T C 0.199 174.439 174.700 -0.766 0.000 0.986 274 T CA 1.347 63.348 62.100 -0.165 0.000 0.902 274 T CB 0.852 69.678 68.868 -0.070 0.000 1.118 274 T HN 1.071 nan 8.240 nan 0.000 0.522 275 D N -0.434 119.146 120.400 -1.366 0.000 2.742 275 D HA 0.412 5.052 4.640 -0.000 0.000 0.262 275 D C -1.919 173.736 176.300 -1.076 0.000 1.240 275 D CA -0.474 52.516 54.000 -1.685 0.000 0.752 275 D CB 1.846 42.196 40.800 -0.751 0.000 1.290 275 D HN -0.039 nan 8.370 nan 0.000 0.420 276 V N 3.670 123.118 119.914 -0.777 0.000 2.320 276 V HA 0.338 4.458 4.120 -0.000 0.000 0.268 276 V C -1.534 174.460 176.094 -0.167 0.000 1.021 276 V CA -0.935 61.201 62.300 -0.273 0.000 0.813 276 V CB 1.386 33.175 31.823 -0.056 0.000 1.054 276 V HN 0.479 nan 8.190 nan 0.000 0.444 277 P HA 0.065 nan 4.420 nan 0.000 0.227 277 P C 0.439 177.696 177.300 -0.072 0.000 1.161 277 P CA 0.710 63.748 63.100 -0.104 0.000 0.788 277 P CB 0.586 32.219 31.700 -0.112 0.000 0.822 278 T N -0.106 114.398 114.554 -0.083 0.000 2.916 278 T HA 0.324 4.674 4.350 -0.000 0.000 0.298 278 T C -0.473 174.157 174.700 -0.115 0.000 1.031 278 T CA -0.482 61.550 62.100 -0.114 0.000 0.993 278 T CB 1.789 70.565 68.868 -0.154 0.000 1.045 278 T HN -0.004 nan 8.240 nan 0.000 0.454 279 T N -0.130 114.340 114.554 -0.141 0.000 2.901 279 T HA 0.471 4.820 4.350 -0.000 0.000 0.301 279 T C 1.448 176.015 174.700 -0.222 0.000 1.012 279 T CA 0.326 62.369 62.100 -0.095 0.000 1.135 279 T CB 0.525 69.336 68.868 -0.096 0.000 0.936 279 T HN 1.353 nan 8.240 nan 0.000 0.539 280 G N 1.377 110.130 108.800 -0.077 0.000 2.153 280 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.252 280 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.252 280 G C -0.012 174.398 174.900 -0.816 0.000 0.994 280 G CA 0.062 44.967 45.100 -0.327 0.000 0.698 280 G HN 1.129 nan 8.290 nan 0.000 0.521 281 V N -0.056 119.593 119.914 -0.442 0.000 2.925 281 V HA 0.481 4.600 4.120 -0.000 0.000 0.311 281 V C 0.153 176.279 176.094 0.052 0.000 1.104 281 V CA -1.550 60.584 62.300 -0.278 0.000 0.954 281 V CB 1.914 33.602 31.823 -0.225 0.000 1.022 281 V HN 0.249 nan 8.190 nan 0.000 0.427 282 N N 2.020 120.859 118.700 0.232 0.000 2.353 282 N HA 0.138 4.877 4.740 -0.000 0.000 0.248 282 N C 0.414 175.983 175.510 0.098 0.000 1.240 282 N CA 0.748 53.946 53.050 0.247 0.000 0.862 282 N CB 0.743 39.356 38.487 0.211 0.000 1.086 282 N HN 0.972 nan 8.380 nan 0.000 0.453 283 G N 0.116 108.964 108.800 0.080 0.000 2.606 283 G HA2 0.158 4.118 3.960 -0.000 0.000 0.252 283 G HA3 0.158 4.118 3.960 -0.000 0.000 0.252 283 G C -0.352 174.504 174.900 -0.074 0.000 1.206 283 G CA -0.447 44.628 45.100 -0.042 0.000 0.861 283 G HN 0.439 nan 8.290 nan 0.000 0.561 284 T N 0.567 115.022 114.554 -0.166 0.000 2.784 284 T HA 0.390 4.740 4.350 -0.000 0.000 0.291 284 T C 1.459 176.087 174.700 -0.119 0.000 0.942 284 T CA 1.210 63.224 62.100 -0.143 0.000 1.161 284 T CB 0.477 69.229 68.868 -0.193 0.000 0.885 284 T HN 1.710 nan 8.240 nan 0.000 0.534 285 G N 2.795 111.563 108.800 -0.053 0.000 2.168 285 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.257 285 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.257 285 G C 0.335 175.238 174.900 0.005 0.000 0.997 285 G CA -0.169 44.918 45.100 -0.021 0.000 0.708 285 G HN 1.222 nan 8.290 nan 0.000 0.520 286 A N 0.037 122.865 122.820 0.014 0.000 2.540 286 A HA 0.568 4.887 4.320 -0.000 0.000 0.239 286 A C 1.641 179.268 177.584 0.073 0.000 1.061 286 A CA 1.506 53.580 52.037 0.061 0.000 0.758 286 A CB 0.215 19.272 19.000 0.096 0.000 0.991 286 A HN 1.493 nan 8.150 nan 0.000 0.502 287 T N -0.578 114.031 114.554 0.091 0.000 3.081 287 T HA 0.246 4.595 4.350 -0.000 0.000 0.250 287 T C 0.571 175.317 174.700 0.076 0.000 1.100 287 T CA 0.660 62.804 62.100 0.074 0.000 1.038 287 T CB -0.038 68.871 68.868 0.069 0.000 0.962 287 T HN 0.410 nan 8.240 nan 0.000 0.516 288 S N 0.935 116.711 115.700 0.127 0.000 2.521 288 S HA 0.767 5.236 4.470 -0.000 0.000 0.295 288 S C -0.057 174.621 174.600 0.129 0.000 1.098 288 S CA -0.963 57.292 58.200 0.092 0.000 0.999 288 S CB 1.668 64.942 63.200 0.125 0.000 1.034 288 S HN 0.655 nan 8.310 nan 0.000 0.483 289 A N 3.131 125.951 122.820 0.000 0.000 2.366 289 A HA 0.319 4.639 4.320 -0.000 0.000 0.249 289 A C 1.360 178.960 177.584 0.026 0.000 1.084 289 A CA -0.460 51.577 52.037 -0.001 0.000 0.794 289 A CB -0.008 18.899 19.000 -0.155 0.000 1.034 289 A HN 1.112 nan 8.150 nan 0.000 0.491 290 W N 2.609 124.000 121.300 0.152 0.000 2.342 290 W HA -0.230 4.430 4.660 -0.000 0.000 0.297 290 W C 1.175 177.808 176.519 0.189 0.000 1.213 290 W CA 1.379 58.872 57.345 0.247 0.000 1.251 290 W CB -0.936 28.643 29.460 0.199 0.000 1.136 290 W HN 0.872 nan 8.180 nan 0.000 0.526 291 N N 1.674 119.811 118.700 -0.938 0.000 2.459 291 N HA -0.177 4.562 4.740 -0.000 0.000 0.181 291 N C 1.428 176.633 175.510 -0.507 0.000 1.046 291 N CA 1.142 53.599 53.050 -0.988 0.000 0.904 291 N CB -0.875 36.784 38.487 -1.380 0.000 0.964 291 N HN 0.111 nan 8.380 nan 0.000 0.444 292 I N 0.486 120.720 120.570 -0.559 0.000 2.530 292 I HA -0.171 3.999 4.170 -0.000 0.000 0.257 292 I C 0.661 176.327 176.117 -0.752 0.000 1.179 292 I CA 0.957 61.822 61.300 -0.724 0.000 1.440 292 I CB -0.977 36.417 38.000 -1.010 0.000 1.087 292 I HN -0.015 nan 8.210 nan 0.000 0.440 293 F N 0.106 120.030 119.950 -0.044 0.000 2.668 293 F HA 0.198 4.725 4.527 -0.000 0.000 0.301 293 F C 1.057 176.871 175.800 0.023 0.000 1.106 293 F CA -0.402 57.600 58.000 0.002 0.000 1.289 293 F CB -0.665 38.371 39.000 0.060 0.000 1.006 293 F HN -0.247 nan 8.300 nan 0.000 0.535 294 T N 0.973 115.574 114.554 0.078 0.000 2.832 294 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 294 T C 0.594 175.283 174.700 -0.020 0.000 0.968 294 T CA -0.373 61.774 62.100 0.079 0.000 1.107 294 T CB 0.985 69.888 68.868 0.059 0.000 0.916 294 T HN 0.298 nan 8.240 nan 0.000 0.517 295 S N 2.651 118.343 115.700 -0.013 0.000 2.686 295 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 295 S C 1.478 175.954 174.600 -0.207 0.000 1.194 295 S CA -0.807 57.331 58.200 -0.105 0.000 0.990 295 S CB 0.824 64.015 63.200 -0.016 0.000 1.029 295 S HN 0.743 nan 8.310 nan 0.000 0.560 296 K N -0.200 119.938 120.400 -0.437 0.000 2.152 296 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 296 K C 0.970 177.177 176.600 -0.655 0.000 1.048 296 K CA 1.620 57.513 56.287 -0.657 0.000 0.933 296 K CB -0.249 31.656 32.500 -0.991 0.000 0.721 296 K HN 0.841 nan 8.250 nan 0.000 0.447 297 W N -0.257 120.997 121.300 -0.076 0.000 3.290 297 W HA 0.297 4.956 4.660 -0.000 0.000 0.287 297 W C 0.962 177.509 176.519 0.047 0.000 1.288 297 W CA 0.024 57.286 57.345 -0.139 0.000 1.725 297 W CB 0.396 29.663 29.460 -0.321 0.000 1.103 297 W HN 0.258 nan 8.180 nan 0.000 0.670 298 G N 0.508 109.397 108.800 0.148 0.000 2.132 298 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.228 298 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.228 298 G C -0.144 174.798 174.900 0.069 0.000 1.000 298 G CA -0.237 44.940 45.100 0.128 0.000 0.693 298 G HN 0.040 nan 8.290 nan 0.000 0.515 299 V N 1.025 120.984 119.914 0.076 0.000 2.446 299 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 299 V C 1.120 177.251 176.094 0.062 0.000 1.030 299 V CA -0.329 61.991 62.300 0.032 0.000 1.033 299 V CB 1.442 33.301 31.823 0.060 0.000 0.993 299 V HN 0.258 nan 8.190 nan 0.000 0.477 300 V N 5.881 125.811 119.914 0.027 0.000 2.546 300 V HA 0.227 4.346 4.120 -0.000 0.000 0.284 300 V C 0.552 176.788 176.094 0.236 0.000 1.050 300 V CA -0.283 62.132 62.300 0.192 0.000 0.981 300 V CB 0.898 32.825 31.823 0.173 0.000 0.990 300 V HN 1.077 nan 8.190 nan 0.000 0.474 301 Q N 2.076 122.078 119.800 0.337 0.000 2.463 301 Q HA -0.281 4.059 4.340 -0.000 0.000 0.299 301 Q C 1.286 177.389 176.000 0.171 0.000 1.353 301 Q CA 0.620 56.586 55.803 0.272 0.000 0.828 301 Q CB -1.398 27.472 28.738 0.220 0.000 1.157 301 Q HN 1.025 nan 8.270 nan 0.000 0.436 302 A N -0.117 122.813 122.820 0.183 0.000 1.969 302 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 302 A C 1.058 178.731 177.584 0.149 0.000 1.169 302 A CA 1.552 53.659 52.037 0.117 0.000 0.635 302 A CB 0.257 19.289 19.000 0.053 0.000 0.810 302 A HN 0.754 nan 8.150 nan 0.000 0.445 303 S N -4.902 110.874 115.700 0.127 0.000 2.618 303 S HA 0.547 5.017 4.470 -0.000 0.000 0.277 303 S C 0.601 175.053 174.600 -0.246 0.000 1.138 303 S CA 0.358 58.599 58.200 0.068 0.000 0.844 303 S CB 1.115 64.404 63.200 0.148 0.000 1.127 303 S HN 1.938 nan 8.310 nan 0.000 0.474 304 G N -0.516 108.077 108.800 -0.345 0.000 2.155 304 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 304 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 304 G C 0.662 175.192 174.900 -0.616 0.000 0.983 304 G CA 0.453 45.229 45.100 -0.540 0.000 0.676 304 G HN 1.054 nan 8.290 nan 0.000 0.528 305 C N -1.707 117.334 119.300 -0.431 0.000 2.605 305 C HA 0.739 5.199 4.460 -0.000 0.000 0.364 305 C C 0.598 175.569 174.990 -0.031 0.000 1.656 305 C CA 0.469 59.366 59.018 -0.201 0.000 2.400 305 C CB -0.189 27.459 27.740 -0.153 0.000 2.132 305 C HN 0.392 nan 8.230 nan 0.000 0.668 306 L N -0.780 120.383 121.223 -0.099 0.000 2.445 306 L HA 0.427 4.767 4.340 -0.000 0.000 0.262 306 L C -1.383 175.369 176.870 -0.198 0.000 0.974 306 L CA -0.090 54.687 54.840 -0.105 0.000 0.822 306 L CB 1.019 43.099 42.059 0.036 0.000 1.339 306 L HN 0.432 nan 8.230 nan 0.000 0.409 307 W N 1.363 122.505 121.300 -0.263 0.000 2.231 307 W HA 0.255 4.915 4.660 -0.000 0.000 0.341 307 W C 0.883 177.178 176.519 -0.373 0.000 1.298 307 W CA 0.355 57.478 57.345 -0.369 0.000 1.266 307 W CB 0.479 29.618 29.460 -0.536 0.000 1.172 307 W HN 0.317 nan 8.180 nan 0.000 0.568 308 T N 3.601 118.115 114.554 -0.065 0.000 2.829 308 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 308 T C -0.388 174.171 174.700 -0.234 0.000 0.990 308 T CA -0.704 61.324 62.100 -0.120 0.000 1.028 308 T CB 0.325 69.234 68.868 0.068 0.000 0.951 308 T HN 0.337 nan 8.240 nan 0.000 0.460 309 W N 2.737 123.877 121.300 -0.266 0.000 2.187 309 W HA 0.439 5.099 4.660 -0.000 0.000 0.348 309 W C 1.147 177.548 176.519 -0.196 0.000 1.282 309 W CA -0.203 56.984 57.345 -0.263 0.000 1.271 309 W CB 0.425 29.775 29.460 -0.183 0.000 1.170 309 W HN 0.904 nan 8.180 nan 0.000 0.583 310 G N 0.861 109.678 108.800 0.029 0.000 2.537 310 G HA2 0.197 4.156 3.960 -0.000 0.000 0.308 310 G HA3 0.197 4.156 3.960 -0.000 0.000 0.308 310 G C -1.014 173.972 174.900 0.143 0.000 1.237 310 G CA -0.939 44.183 45.100 0.037 0.000 0.968 310 G HN 0.429 nan 8.290 nan 0.000 0.481 311 N N -0.284 118.534 118.700 0.196 0.000 2.758 311 N HA 0.292 5.032 4.740 -0.000 0.000 0.293 311 N C -0.553 175.051 175.510 0.158 0.000 1.273 311 N CA -0.208 52.985 53.050 0.239 0.000 1.022 311 N CB 0.263 38.886 38.487 0.228 0.000 1.334 311 N HN 0.490 nan 8.380 nan 0.000 0.519 312 E N -0.190 119.966 120.200 -0.073 0.000 2.363 312 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 312 E C -1.817 174.630 176.600 -0.255 0.000 0.953 312 E CA -0.509 55.913 56.400 0.036 0.000 0.778 312 E CB 0.552 30.402 29.700 0.250 0.000 1.220 312 E HN 0.028 nan 8.360 nan 0.000 0.431 313 F N 2.192 122.201 119.950 0.098 0.000 2.522 313 F HA 0.948 5.475 4.527 -0.000 0.000 0.324 313 F C 0.882 176.786 175.800 0.173 0.000 1.077 313 F CA 0.297 58.327 58.000 0.050 0.000 0.944 313 F CB 2.678 41.612 39.000 -0.110 0.000 1.175 313 F HN 0.622 nan 8.300 nan 0.000 0.468 314 G N 0.098 109.107 108.800 0.349 0.000 2.320 314 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 314 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 314 G C -0.482 174.501 174.900 0.138 0.000 1.344 314 G CA 0.291 45.472 45.100 0.136 0.000 0.851 314 G HN 1.466 nan 8.290 nan 0.000 0.567 315 G N -1.891 106.871 108.800 -0.065 0.000 2.496 315 G HA2 0.152 4.112 3.960 -0.000 0.000 0.243 315 G HA3 0.152 4.112 3.960 -0.000 0.000 0.243 315 G C 0.195 175.092 174.900 -0.005 0.000 1.176 315 G CA 0.507 45.584 45.100 -0.038 0.000 0.940 315 G HN 1.880 nan 8.290 nan 0.000 0.573 316 V N 2.845 122.768 119.914 0.015 0.000 2.637 316 V HA 0.348 4.468 4.120 -0.000 0.000 0.296 316 V C 0.412 176.500 176.094 -0.009 0.000 1.046 316 V CA -0.317 61.977 62.300 -0.009 0.000 1.066 316 V CB 1.146 32.959 31.823 -0.017 0.000 0.968 316 V HN 0.628 nan 8.190 nan 0.000 0.483 317 N N 2.853 121.538 118.700 -0.025 0.000 2.492 317 N HA 0.466 5.206 4.740 -0.000 0.000 0.289 317 N C 0.393 175.873 175.510 -0.050 0.000 1.133 317 N CA -0.047 52.983 53.050 -0.034 0.000 0.961 317 N CB 1.792 40.252 38.487 -0.045 0.000 1.186 317 N HN 0.772 nan 8.380 nan 0.000 0.493 318 G N -0.389 108.376 108.800 -0.058 0.000 2.570 318 G HA2 0.439 4.399 3.960 -0.000 0.000 0.276 318 G HA3 0.439 4.399 3.960 -0.000 0.000 0.276 318 G C -0.214 174.613 174.900 -0.123 0.000 1.346 318 G CA -0.388 44.667 45.100 -0.074 0.000 1.034 318 G HN 0.650 nan 8.290 nan 0.000 0.512 319 A N -0.665 122.068 122.820 -0.145 0.000 2.498 319 A HA 0.428 4.747 4.320 -0.000 0.000 0.239 319 A C 0.961 178.317 177.584 -0.379 0.000 1.068 319 A CA 0.109 52.024 52.037 -0.204 0.000 0.766 319 A CB 0.129 19.027 19.000 -0.170 0.000 1.003 319 A HN 0.626 nan 8.150 nan 0.000 0.497 320 S N 1.518 116.958 115.700 -0.433 0.000 4.069 320 S HA 0.286 4.756 4.470 -0.000 0.000 0.192 320 S C 0.022 174.006 174.600 -1.026 0.000 1.441 320 S CA 0.132 57.842 58.200 -0.816 0.000 0.994 320 S CB -0.844 62.135 63.200 -0.368 0.000 1.456 320 S HN 0.723 nan 8.310 nan 0.000 0.458 321 E N 0.738 120.295 120.200 -1.073 0.000 2.378 321 E HA 0.186 4.535 4.350 -0.000 0.000 0.283 321 E C -1.574 174.800 176.600 -0.377 0.000 0.979 321 E CA -0.727 55.355 56.400 -0.531 0.000 0.795 321 E CB 0.852 30.423 29.700 -0.214 0.000 1.221 321 E HN 0.224 nan 8.360 nan 0.000 0.428 322 Y N 1.512 121.836 120.300 0.041 0.000 2.632 322 Y HA 0.157 4.707 4.550 -0.000 0.000 0.329 322 Y C 0.280 176.184 175.900 0.007 0.000 1.174 322 Y CA 0.782 58.930 58.100 0.081 0.000 1.469 322 Y CB 1.044 39.575 38.460 0.117 0.000 1.242 322 Y HN 0.244 nan 8.280 nan 0.000 0.540 323 T N 3.200 117.846 114.554 0.154 0.000 2.847 323 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 323 T C -0.235 174.516 174.700 0.085 0.000 0.998 323 T CA -0.820 61.325 62.100 0.075 0.000 0.967 323 T CB 0.994 69.871 68.868 0.015 0.000 0.954 323 T HN 0.679 nan 8.240 nan 0.000 0.441 324 A N 3.950 126.808 122.820 0.062 0.000 2.922 324 A HA 0.386 4.706 4.320 -0.000 0.000 0.298 324 A C 0.873 178.473 177.584 0.027 0.000 1.588 324 A CA -0.658 51.401 52.037 0.037 0.000 1.288 324 A CB -0.652 18.362 19.000 0.023 0.000 1.130 324 A HN 0.771 nan 8.150 nan 0.000 0.557 325 N N 0.115 118.834 118.700 0.032 0.000 2.305 325 N HA -0.024 4.716 4.740 -0.000 0.000 0.248 325 N C 0.364 175.897 175.510 0.038 0.000 1.290 325 N CA 0.419 53.497 53.050 0.047 0.000 0.873 325 N CB -0.371 38.159 38.487 0.072 0.000 1.261 325 N HN 0.283 nan 8.380 nan 0.000 0.504 326 T N -3.909 110.606 114.554 -0.065 0.000 3.145 326 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 326 T C 1.181 175.742 174.700 -0.232 0.000 1.039 326 T CA 0.097 62.024 62.100 -0.288 0.000 0.928 326 T CB -0.561 68.060 68.868 -0.411 0.000 1.029 326 T HN 0.414 nan 8.240 nan 0.000 0.554 327 G N 0.670 109.421 108.800 -0.081 0.000 2.198 327 G HA2 0.170 4.130 3.960 -0.000 0.000 0.257 327 G HA3 0.170 4.130 3.960 -0.000 0.000 0.257 327 G C 0.928 175.802 174.900 -0.044 0.000 1.042 327 G CA 0.084 45.160 45.100 -0.039 0.000 0.791 327 G HN 1.833 nan 8.290 nan 0.000 0.502 328 G N -1.242 107.528 108.800 -0.050 0.000 2.132 328 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 328 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 328 G C 0.451 175.319 174.900 -0.053 0.000 1.000 328 G CA 0.705 45.781 45.100 -0.039 0.000 0.693 328 G HN 1.222 nan 8.290 nan 0.000 0.515 329 R N -0.073 120.374 120.500 -0.088 0.000 2.748 329 R HA 0.514 4.853 4.340 -0.000 0.000 0.395 329 R C 0.956 177.201 176.300 -0.092 0.000 1.128 329 R CA 0.244 56.289 56.100 -0.092 0.000 1.042 329 R CB 0.638 30.864 30.300 -0.124 0.000 1.392 329 R HN 1.487 nan 8.270 nan 0.000 0.582 330 G N 0.250 109.008 108.800 -0.070 0.000 2.498 330 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.651 330 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.651 330 G C -0.823 174.060 174.900 -0.028 0.000 1.284 330 G CA -0.923 44.145 45.100 -0.054 0.000 0.950 330 G HN 0.119 nan 8.290 nan 0.000 0.511 331 S N -1.487 114.223 115.700 0.017 0.000 2.638 331 S HA 0.866 5.336 4.470 -0.000 0.000 0.302 331 S C 0.158 174.892 174.600 0.223 0.000 1.096 331 S CA -0.053 58.216 58.200 0.116 0.000 0.953 331 S CB 1.805 65.102 63.200 0.162 0.000 1.107 331 S HN 1.976 nan 8.310 nan 0.000 0.503 332 V N 0.289 120.338 119.914 0.226 0.000 2.769 332 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 332 V C -1.617 174.535 176.094 0.096 0.000 1.061 332 V CA -0.765 61.639 62.300 0.174 0.000 0.931 332 V CB 1.459 33.333 31.823 0.086 0.000 1.010 332 V HN 0.895 nan 8.190 nan 0.000 0.433 333 Y N 3.628 123.836 120.300 -0.153 0.000 2.338 333 Y HA 0.631 5.181 4.550 -0.000 0.000 0.333 333 Y C 0.661 176.439 175.900 -0.203 0.000 0.968 333 Y CA -0.013 57.876 58.100 -0.352 0.000 1.123 333 Y CB 1.584 39.603 38.460 -0.735 0.000 1.165 333 Y HN 1.649 nan 8.280 nan 0.000 0.452 334 A N 4.110 126.759 122.820 -0.285 0.000 2.745 334 A HA -0.304 4.016 4.320 -0.000 0.000 0.296 334 A C 0.110 177.656 177.584 -0.063 0.000 1.500 334 A CA 1.078 53.031 52.037 -0.141 0.000 0.766 334 A CB -2.044 16.952 19.000 -0.007 0.000 1.030 334 A HN 0.754 nan 8.150 nan 0.000 0.489 335 Q N 0.552 120.309 119.800 -0.071 0.000 2.244 335 Q HA 0.382 4.722 4.340 -0.000 0.000 0.278 335 Q C -1.804 174.178 176.000 -0.031 0.000 1.093 335 Q CA -1.180 54.591 55.803 -0.054 0.000 0.916 335 Q CB 0.453 29.170 28.738 -0.036 0.000 1.159 335 Q HN 0.597 nan 8.270 nan 0.000 0.384 336 P HA 0.086 nan 4.420 nan 0.000 0.272 336 P C -0.951 176.418 177.300 0.114 0.000 1.223 336 P CA -0.231 62.904 63.100 0.058 0.000 0.784 336 P CB 0.645 32.405 31.700 0.099 0.000 0.923 337 A N 2.067 124.933 122.820 0.076 0.000 2.520 337 A HA 0.388 4.708 4.320 -0.000 0.000 0.235 337 A C 0.599 178.125 177.584 -0.096 0.000 1.065 337 A CA 0.187 52.227 52.037 0.005 0.000 0.764 337 A CB -0.584 18.415 19.000 -0.002 0.000 1.002 337 A HN 0.638 nan 8.150 nan 0.000 0.502 338 A N 1.632 124.229 122.820 -0.371 0.000 2.301 338 A HA 0.628 4.947 4.320 -0.000 0.000 0.298 338 A C 0.770 177.957 177.584 -0.662 0.000 1.185 338 A CA 0.083 51.581 52.037 -0.898 0.000 0.830 338 A CB -0.043 18.196 19.000 -1.268 0.000 1.112 338 A HN 2.259 nan 8.150 nan 0.000 0.508 339 A N 2.447 124.672 122.820 -0.991 0.000 2.561 339 A HA 0.462 4.781 4.320 -0.000 0.000 0.234 339 A C -0.031 176.731 177.584 -1.371 0.000 1.055 339 A CA 0.404 51.446 52.037 -1.659 0.000 0.756 339 A CB -0.255 17.393 19.000 -2.253 0.000 0.986 339 A HN 0.854 nan 8.150 nan 0.000 0.505 340 L N 1.718 122.015 121.223 -1.543 0.000 2.346 340 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 340 L C -1.200 175.010 176.870 -1.100 0.000 1.006 340 L CA -0.428 53.663 54.840 -1.249 0.000 0.817 340 L CB 1.586 42.766 42.059 -1.465 0.000 1.272 340 L HN 0.618 nan 8.230 nan 0.000 0.421 341 F N 0.482 120.179 119.950 -0.422 0.000 2.551 341 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 341 F C 0.914 176.384 175.800 -0.549 0.000 1.089 341 F CA -0.398 57.192 58.000 -0.683 0.000 0.915 341 F CB 1.971 40.052 39.000 -1.532 0.000 1.186 341 F HN 0.646 nan 8.300 nan 0.000 0.456 342 G N 0.752 109.435 108.800 -0.195 0.000 2.284 342 G HA2 0.270 4.230 3.960 -0.000 0.000 0.216 342 G HA3 0.270 4.230 3.960 -0.000 0.000 0.216 342 G C 0.487 175.150 174.900 -0.395 0.000 1.009 342 G CA 0.026 45.108 45.100 -0.031 0.000 0.625 342 G HN 1.961 nan 8.290 nan 0.000 0.501 343 G N -0.444 107.603 108.800 -1.254 0.000 2.733 343 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 343 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 343 G C -0.318 173.731 174.900 -1.417 0.000 1.373 343 G CA 0.506 44.528 45.100 -1.797 0.000 0.838 343 G HN 2.224 nan 8.290 nan 0.000 0.588 344 N N -1.437 116.457 118.700 -1.344 0.000 2.741 344 N HA 0.684 5.424 4.740 -0.000 0.000 0.310 344 N C 1.249 176.438 175.510 -0.535 0.000 1.295 344 N CA -0.154 52.404 53.050 -0.820 0.000 0.893 344 N CB 0.450 38.410 38.487 -0.877 0.000 1.247 344 N HN 1.177 nan 8.380 nan 0.000 0.596 345 W N -0.736 120.390 121.300 -0.290 0.000 2.364 345 W HA -0.013 4.647 4.660 -0.000 0.000 0.281 345 W C 0.873 177.309 176.519 -0.138 0.000 1.219 345 W CA 0.791 58.013 57.345 -0.204 0.000 1.220 345 W CB -0.508 28.873 29.460 -0.131 0.000 1.127 345 W HN 0.586 nan 8.180 nan 0.000 0.556 346 N N 0.187 118.437 118.700 -0.749 0.000 2.322 346 N HA -0.012 4.728 4.740 -0.000 0.000 0.194 346 N C 0.495 175.846 175.510 -0.266 0.000 1.126 346 N CA 0.397 53.182 53.050 -0.442 0.000 0.845 346 N CB 0.004 38.113 38.487 -0.631 0.000 0.976 346 N HN 0.072 nan 8.380 nan 0.000 0.475 347 S N 0.141 115.672 115.700 -0.282 0.000 2.605 347 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 347 S C 0.996 175.531 174.600 -0.108 0.000 0.958 347 S CA 0.435 58.511 58.200 -0.206 0.000 0.919 347 S CB 0.127 63.123 63.200 -0.341 0.000 0.780 347 S HN 0.654 nan 8.310 nan 0.000 0.507 348 T N 1.553 116.066 114.554 -0.069 0.000 10.685 348 T HA -0.371 3.979 4.350 -0.000 0.000 0.323 348 T C 1.403 176.098 174.700 -0.009 0.000 1.535 348 T CA 2.015 64.104 62.100 -0.018 0.000 1.843 348 T CB -1.778 67.088 68.868 -0.003 0.000 2.180 348 T HN 0.663 nan 8.240 nan 0.000 0.409 349 S N 1.706 117.409 115.700 0.005 0.000 2.593 349 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 349 S C 1.543 176.154 174.600 0.019 0.000 0.966 349 S CA 0.455 58.666 58.200 0.018 0.000 0.914 349 S CB -0.326 62.888 63.200 0.023 0.000 0.776 349 S HN 0.652 nan 8.310 nan 0.000 0.523 350 N N 2.130 120.833 118.700 0.005 0.000 2.396 350 N HA 0.089 4.829 4.740 -0.000 0.000 0.180 350 N C 0.328 175.838 175.510 0.000 0.000 1.028 350 N CA 0.349 53.412 53.050 0.022 0.000 0.893 350 N CB -0.251 38.257 38.487 0.035 0.000 0.967 350 N HN 0.336 nan 8.380 nan 0.000 0.440 351 S N -0.492 115.170 115.700 -0.063 0.000 2.584 351 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 351 S C 0.896 175.509 174.600 0.021 0.000 1.346 351 S CA -0.003 58.136 58.200 -0.102 0.000 1.018 351 S CB 1.301 64.403 63.200 -0.163 0.000 0.899 351 S HN 0.532 nan 8.310 nan 0.000 0.542 352 G N 0.279 109.120 108.800 0.067 0.000 2.337 352 G HA2 0.206 4.166 3.960 -0.000 0.000 0.298 352 G HA3 0.206 4.166 3.960 -0.000 0.000 0.298 352 G C 0.377 175.436 174.900 0.266 0.000 1.335 352 G CA -0.078 45.108 45.100 0.144 0.000 0.875 352 G HN 0.800 nan 8.290 nan 0.000 0.579 353 S N -1.106 114.733 115.700 0.231 0.000 2.507 353 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 353 S C 1.569 176.441 174.600 0.454 0.000 0.988 353 S CA 1.349 59.706 58.200 0.263 0.000 0.944 353 S CB -0.008 63.261 63.200 0.116 0.000 0.762 353 S HN 0.581 nan 8.310 nan 0.000 0.526 354 R N 0.591 121.336 120.500 0.409 0.000 2.508 354 R HA 0.451 4.791 4.340 -0.000 0.000 0.300 354 R C 0.248 176.853 176.300 0.508 0.000 0.970 354 R CA 0.238 56.639 56.100 0.502 0.000 1.102 354 R CB 0.580 31.072 30.300 0.319 0.000 1.246 354 R HN 0.391 nan 8.270 nan 0.000 0.539 355 A N 1.642 124.688 122.820 0.376 0.000 2.546 355 A HA 0.490 4.810 4.320 -0.000 0.000 0.243 355 A C 0.024 177.811 177.584 0.338 0.000 1.063 355 A CA 0.362 52.580 52.037 0.300 0.000 0.757 355 A CB 0.147 19.236 19.000 0.149 0.000 0.991 355 A HN 0.314 nan 8.150 nan 0.000 0.503 356 A N 2.792 125.792 122.820 0.298 0.000 2.488 356 A HA 0.657 4.976 4.320 -0.000 0.000 0.298 356 A C -0.631 176.887 177.584 -0.110 0.000 1.044 356 A CA -0.539 51.512 52.037 0.024 0.000 0.693 356 A CB 1.113 20.124 19.000 0.018 0.000 1.272 356 A HN 0.999 nan 8.150 nan 0.000 0.402 357 N N 1.068 119.384 118.700 -0.639 0.000 2.354 357 N HA 0.631 5.370 4.740 -0.000 0.000 0.287 357 N C -1.333 173.736 175.510 -0.735 0.000 1.016 357 N CA -0.420 52.266 53.050 -0.606 0.000 0.871 357 N CB 1.030 38.900 38.487 -1.028 0.000 1.299 357 N HN 0.609 nan 8.380 nan 0.000 0.482 358 W N 2.694 123.779 121.300 -0.358 0.000 1.903 358 W HA 0.407 5.067 4.660 -0.000 0.000 0.349 358 W C 0.580 176.958 176.519 -0.236 0.000 0.814 358 W CA -0.594 56.569 57.345 -0.303 0.000 2.728 358 W CB -0.002 29.329 29.460 -0.215 0.000 1.621 358 W HN 0.544 nan 8.180 nan 0.000 0.644 359 N N -0.108 118.518 118.700 -0.124 0.000 2.184 359 N HA 0.088 4.828 4.740 -0.000 0.000 0.206 359 N C -0.279 175.145 175.510 -0.143 0.000 1.151 359 N CA 0.220 53.204 53.050 -0.111 0.000 0.878 359 N CB 0.584 38.996 38.487 -0.124 0.000 1.014 359 N HN -0.236 nan 8.380 nan 0.000 0.512 360 S N -0.061 115.518 115.700 -0.201 0.000 2.448 360 S HA 0.569 5.039 4.470 -0.000 0.000 0.320 360 S C 0.296 174.885 174.600 -0.019 0.000 1.071 360 S CA -0.820 57.297 58.200 -0.139 0.000 1.113 360 S CB 0.935 63.968 63.200 -0.279 0.000 0.972 360 S HN 0.367 nan 8.310 nan 0.000 0.465 361 G N 4.031 112.835 108.800 0.007 0.000 2.554 361 G HA2 0.208 4.168 3.960 -0.000 0.000 0.238 361 G HA3 0.208 4.168 3.960 -0.000 0.000 0.238 361 G C -1.339 173.570 174.900 0.014 0.000 1.259 361 G CA -1.048 44.055 45.100 0.006 0.000 0.843 361 G HN 0.429 nan 8.290 nan 0.000 0.582 362 P HA -0.127 nan 4.420 nan 0.000 0.222 362 P C 1.725 178.881 177.300 -0.240 0.000 1.147 362 P CA 1.544 64.345 63.100 -0.499 0.000 0.790 362 P CB 0.137 31.325 31.700 -0.853 0.000 0.780 363 S N -2.412 113.317 115.700 0.048 0.000 2.522 363 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 363 S C 1.064 175.772 174.600 0.180 0.000 0.986 363 S CA -0.256 58.056 58.200 0.187 0.000 0.929 363 S CB -0.975 62.340 63.200 0.192 0.000 0.769 363 S HN 0.032 nan 8.310 nan 0.000 0.529 364 N N 2.340 121.166 118.700 0.211 0.000 2.479 364 N HA 0.164 4.903 4.740 -0.000 0.000 0.257 364 N C -0.587 175.129 175.510 0.342 0.000 1.232 364 N CA 0.373 53.565 53.050 0.236 0.000 0.920 364 N CB 1.178 39.783 38.487 0.197 0.000 1.105 364 N HN 0.292 nan 8.380 nan 0.000 0.444 365 S N 1.283 117.126 115.700 0.239 0.000 2.359 365 S HA 0.338 4.808 4.470 -0.000 0.000 0.148 365 S C -2.817 171.887 174.600 0.174 0.000 1.610 365 S CA -1.065 57.292 58.200 0.262 0.000 1.274 365 S CB 0.052 63.386 63.200 0.223 0.000 1.380 365 S HN 0.302 nan 8.310 nan 0.000 0.380 366 P HA 0.457 nan 4.420 nan 0.000 0.285 366 P C 0.601 177.954 177.300 0.088 0.000 1.269 366 P CA -0.561 62.575 63.100 0.060 0.000 0.844 366 P CB 1.076 32.758 31.700 -0.030 0.000 1.094 367 A N 2.037 124.927 122.820 0.116 0.000 2.125 367 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 367 A C 1.325 179.044 177.584 0.225 0.000 1.156 367 A CA 1.610 53.756 52.037 0.181 0.000 0.671 367 A CB -1.272 17.858 19.000 0.217 0.000 0.794 367 A HN 0.714 nan 8.150 nan 0.000 0.459 368 N N -0.623 118.135 118.700 0.095 0.000 2.230 368 N HA 0.189 4.928 4.740 -0.000 0.000 0.202 368 N C -0.206 175.300 175.510 -0.007 0.000 1.119 368 N CA -0.053 52.995 53.050 -0.003 0.000 0.851 368 N CB -0.223 38.052 38.487 -0.353 0.000 0.990 368 N HN 0.408 nan 8.380 nan 0.000 0.497 369 I N 0.181 120.696 120.570 -0.092 0.000 2.389 369 I HA 0.586 4.755 4.170 -0.000 0.000 0.288 369 I C 0.555 176.459 176.117 -0.356 0.000 0.999 369 I CA -1.012 60.094 61.300 -0.324 0.000 1.129 369 I CB 1.834 39.379 38.000 -0.757 0.000 1.288 369 I HN 0.122 nan 8.210 nan 0.000 0.444 370 G N 4.186 112.751 108.800 -0.391 0.000 3.234 370 G HA2 0.908 4.868 3.960 -0.000 0.000 0.159 370 G HA3 0.908 4.868 3.960 -0.000 0.000 0.159 370 G C -1.331 173.199 174.900 -0.617 0.000 1.175 370 G CA -0.493 44.289 45.100 -0.531 0.000 0.900 370 G HN 0.735 nan 8.290 nan 0.000 0.621 371 A N -0.953 121.699 122.820 -0.279 0.000 2.594 371 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 371 A C -0.896 176.730 177.584 0.069 0.000 1.071 371 A CA -0.546 51.445 52.037 -0.076 0.000 0.685 371 A CB 1.871 20.899 19.000 0.047 0.000 1.285 371 A HN 0.700 nan 8.150 nan 0.000 0.405 372 R N 0.893 121.462 120.500 0.115 0.000 2.621 372 R HA 0.599 4.939 4.340 -0.000 0.000 0.292 372 R C -0.027 176.360 176.300 0.145 0.000 0.969 372 R CA -0.200 55.988 56.100 0.146 0.000 0.887 372 R CB 1.983 32.400 30.300 0.195 0.000 1.180 372 R HN 1.112 nan 8.270 nan 0.000 0.450 373 G N 2.039 110.913 108.800 0.122 0.000 2.400 373 G HA2 0.491 4.450 3.960 -0.000 0.000 0.301 373 G HA3 0.491 4.450 3.960 -0.000 0.000 0.301 373 G C -0.572 174.421 174.900 0.156 0.000 1.154 373 G CA -0.377 44.792 45.100 0.115 0.000 0.852 373 G HN 0.503 nan 8.290 nan 0.000 0.511 374 V N -1.398 118.614 119.914 0.163 0.000 3.130 374 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 374 V C 0.038 176.246 176.094 0.190 0.000 1.158 374 V CA -0.757 61.679 62.300 0.227 0.000 1.029 374 V CB 1.089 33.054 31.823 0.237 0.000 1.057 374 V HN 1.601 nan 8.190 nan 0.000 0.436 375 C N -0.119 119.335 119.300 0.256 0.000 3.320 375 C HA 0.702 5.162 4.460 -0.000 0.000 0.335 375 C C -0.652 174.510 174.990 0.286 0.000 1.430 375 C CA -0.507 58.630 59.018 0.197 0.000 1.271 375 C CB 0.968 28.782 27.740 0.122 0.000 1.609 375 C HN 0.962 nan 8.230 nan 0.000 0.457 376 D N 0.474 121.000 120.400 0.211 0.000 2.368 376 D HA 0.220 4.860 4.640 -0.000 0.000 0.240 376 D C -0.095 176.429 176.300 0.373 0.000 1.169 376 D CA 0.499 54.648 54.000 0.249 0.000 0.906 376 D CB 0.211 41.095 40.800 0.141 0.000 1.187 376 D HN 0.740 nan 8.370 nan 0.000 0.435 377 H N 0.998 120.235 119.070 0.278 0.000 2.620 377 H HA 0.341 4.897 4.556 -0.000 0.000 0.313 377 H C -0.995 174.406 175.328 0.123 0.000 1.075 377 H CA -0.925 55.309 56.048 0.309 0.000 1.397 377 H CB 0.798 30.635 29.762 0.125 0.000 1.446 377 H HN 0.100 nan 8.280 nan 0.000 0.493 378 L N 7.244 128.385 121.223 -0.136 0.000 2.305 378 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 378 L C -1.423 175.261 176.870 -0.311 0.000 1.013 378 L CA -0.377 54.344 54.840 -0.198 0.000 0.819 378 L CB 0.855 42.869 42.059 -0.076 0.000 1.227 378 L HN 0.553 nan 8.230 nan 0.000 0.417 379 I N 5.758 126.168 120.570 -0.267 0.000 2.412 379 I HA 0.467 4.636 4.170 -0.000 0.000 0.296 379 I C -0.316 175.807 176.117 0.011 0.000 0.987 379 I CA -0.145 61.103 61.300 -0.087 0.000 1.180 379 I CB 1.587 39.551 38.000 -0.060 0.000 1.340 379 I HN 0.572 nan 8.210 nan 0.000 0.455 380 L N 0.000 121.273 121.223 0.083 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.892 54.840 0.087 0.000 0.813 380 L CB 0.000 42.118 42.059 0.098 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502