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 1i89_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDLHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 2.301 118.003 115.700 0.003 0.000 2.438 3 S HA 0.487 4.957 4.470 -0.000 0.000 0.293 3 S C 0.754 175.357 174.600 0.005 0.000 1.141 3 S CA -0.304 57.898 58.200 0.004 0.000 1.080 3 S CB 1.509 64.712 63.200 0.004 0.000 0.978 3 S HN 0.598 nan 8.310 nan 0.000 0.479 4 V N 5.296 125.213 119.914 0.005 0.000 2.591 4 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 4 V C 2.583 178.681 176.094 0.007 0.000 1.053 4 V CA 1.941 64.245 62.300 0.006 0.000 1.068 4 V CB -0.825 31.002 31.823 0.006 0.000 0.689 4 V HN 0.992 nan 8.190 nan 0.000 0.462 5 S N 0.198 115.901 115.700 0.006 0.000 2.383 5 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 5 S C 1.754 176.358 174.600 0.007 0.000 1.026 5 S CA 1.419 59.623 58.200 0.006 0.000 0.981 5 S CB -0.414 62.790 63.200 0.006 0.000 0.818 5 S HN 0.707 nan 8.310 nan 0.000 0.472 6 E N 1.213 121.417 120.200 0.006 0.000 2.077 6 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 6 E C 2.032 178.637 176.600 0.008 0.000 0.989 6 E CA 1.351 57.755 56.400 0.007 0.000 0.800 6 E CB -0.396 29.308 29.700 0.005 0.000 0.746 6 E HN 0.555 nan 8.360 nan 0.000 0.452 7 I N 0.680 121.254 120.570 0.008 0.000 2.179 7 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 7 I C 2.669 178.793 176.117 0.012 0.000 1.088 7 I CA 0.983 62.289 61.300 0.009 0.000 1.357 7 I CB -0.087 37.918 38.000 0.009 0.000 1.051 7 I HN -0.009 nan 8.210 nan 0.000 0.409 8 R N 1.492 121.999 120.500 0.011 0.000 2.081 8 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 8 R C 2.196 178.503 176.300 0.012 0.000 1.131 8 R CA 1.800 57.907 56.100 0.012 0.000 0.960 8 R CB -0.293 30.013 30.300 0.011 0.000 0.856 8 R HN 0.157 nan 8.270 nan 0.000 0.436 9 K N -0.493 119.913 120.400 0.010 0.000 2.097 9 K HA -0.008 4.311 4.320 -0.000 0.000 0.205 9 K C 1.683 178.290 176.600 0.012 0.000 1.050 9 K CA 1.539 57.832 56.287 0.010 0.000 0.938 9 K CB -0.224 32.282 32.500 0.009 0.000 0.718 9 K HN 0.229 nan 8.250 nan 0.000 0.442 10 A N 0.271 123.098 122.820 0.012 0.000 2.067 10 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 10 A C 1.997 179.592 177.584 0.018 0.000 1.156 10 A CA 1.113 53.159 52.037 0.014 0.000 0.683 10 A CB -0.342 18.666 19.000 0.012 0.000 0.808 10 A HN 0.523 nan 8.150 nan 0.000 0.455 11 Q N -0.097 119.715 119.800 0.019 0.000 2.269 11 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 11 Q C 0.977 176.993 176.000 0.026 0.000 0.946 11 Q CA 0.177 55.995 55.803 0.025 0.000 0.877 11 Q CB 0.083 28.837 28.738 0.026 0.000 0.963 11 Q HN 0.793 nan 8.270 nan 0.000 0.472 12 R N -0.514 119.998 120.500 0.019 0.000 2.532 12 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 12 R C -0.610 175.698 176.300 0.012 0.000 1.032 12 R CA -0.145 55.963 56.100 0.014 0.000 1.089 12 R CB 0.940 31.245 30.300 0.009 0.000 1.098 12 R HN -0.060 nan 8.270 nan 0.000 0.526 13 A N 0.927 123.751 122.820 0.006 0.000 2.259 13 A HA 0.143 4.463 4.320 -0.000 0.000 0.278 13 A C 0.571 178.159 177.584 0.006 0.000 1.107 13 A CA -0.261 51.780 52.037 0.007 0.000 0.828 13 A CB 0.779 19.778 19.000 -0.002 0.000 1.111 13 A HN 0.962 nan 8.150 nan 0.000 0.498 14 E N -0.719 119.487 120.200 0.009 0.000 2.152 14 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 14 E C 1.033 177.639 176.600 0.011 0.000 0.934 14 E CA 1.044 57.450 56.400 0.011 0.000 0.869 14 E CB -0.186 29.522 29.700 0.013 0.000 0.842 14 E HN 0.804 nan 8.360 nan 0.000 0.472 15 G N 0.661 109.468 108.800 0.011 0.000 2.568 15 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 15 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 15 G C -2.403 172.504 174.900 0.011 0.000 1.347 15 G CA -1.252 43.856 45.100 0.014 0.000 1.039 15 G HN 0.102 nan 8.290 nan 0.000 0.523 16 P HA 0.286 nan 4.420 nan 0.000 0.271 16 P C -0.159 177.144 177.300 0.004 0.000 1.216 16 P CA 0.001 63.112 63.100 0.019 0.000 0.776 16 P CB 0.933 32.656 31.700 0.038 0.000 0.881 17 A N 3.442 126.257 122.820 -0.009 0.000 2.520 17 A HA 0.353 4.673 4.320 -0.000 0.000 0.245 17 A C 0.390 177.969 177.584 -0.010 0.000 1.072 17 A CA 0.576 52.596 52.037 -0.029 0.000 0.761 17 A CB -0.639 18.329 19.000 -0.054 0.000 1.004 17 A HN 0.533 nan 8.150 nan 0.000 0.499 18 T N 2.957 117.501 114.554 -0.017 0.000 2.863 18 T HA 0.496 4.845 4.350 -0.000 0.000 0.285 18 T C -0.047 174.647 174.700 -0.011 0.000 1.009 18 T CA -0.207 61.896 62.100 0.005 0.000 0.989 18 T CB 1.002 69.873 68.868 0.003 0.000 1.004 18 T HN 0.465 nan 8.240 nan 0.000 0.455 19 I N 3.393 123.980 120.570 0.029 0.000 2.396 19 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 19 I C 0.679 176.788 176.117 -0.013 0.000 1.056 19 I CA -0.049 61.259 61.300 0.014 0.000 1.365 19 I CB 0.749 38.812 38.000 0.105 0.000 1.407 19 I HN 0.539 nan 8.210 nan 0.000 0.509 20 L N 6.601 127.787 121.223 -0.062 0.000 2.731 20 L HA 0.533 4.873 4.340 -0.000 0.000 0.240 20 L C 0.396 177.265 176.870 -0.003 0.000 1.120 20 L CA -0.005 54.819 54.840 -0.026 0.000 0.913 20 L CB 0.300 42.335 42.059 -0.039 0.000 1.213 20 L HN 0.728 nan 8.230 nan 0.000 0.515 21 A N 0.747 123.540 122.820 -0.046 0.000 2.583 21 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 21 A C -1.486 176.070 177.584 -0.048 0.000 1.055 21 A CA -0.343 51.682 52.037 -0.019 0.000 0.714 21 A CB 1.046 20.059 19.000 0.021 0.000 1.277 21 A HN 0.041 nan 8.150 nan 0.000 0.406 22 I N 1.154 121.698 120.570 -0.042 0.000 2.569 22 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 22 I C 0.396 176.454 176.117 -0.098 0.000 1.088 22 I CA -0.594 60.663 61.300 -0.071 0.000 1.047 22 I CB 2.632 40.600 38.000 -0.054 0.000 1.237 22 I HN 0.899 nan 8.210 nan 0.000 0.421 23 G N 2.667 111.384 108.800 -0.138 0.000 2.620 23 G HA2 0.759 4.719 3.960 -0.000 0.000 0.301 23 G HA3 0.759 4.719 3.960 -0.000 0.000 0.301 23 G C -0.969 173.776 174.900 -0.259 0.000 1.347 23 G CA -0.503 44.504 45.100 -0.155 0.000 0.971 23 G HN 0.591 nan 8.290 nan 0.000 0.488 24 T N -1.965 112.397 114.554 -0.320 0.000 2.901 24 T HA 0.909 5.259 4.350 -0.000 0.000 0.293 24 T C -0.351 174.214 174.700 -0.226 0.000 1.084 24 T CA -0.358 61.445 62.100 -0.496 0.000 1.008 24 T CB 2.134 70.294 68.868 -1.181 0.000 1.170 24 T HN 1.976 nan 8.240 nan 0.000 0.509 25 A N 1.289 124.050 122.820 -0.097 0.000 2.606 25 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 25 A C -1.526 176.111 177.584 0.088 0.000 1.082 25 A CA -1.100 50.938 52.037 0.001 0.000 0.685 25 A CB 1.373 20.372 19.000 -0.001 0.000 1.284 25 A HN 0.943 nan 8.150 nan 0.000 0.408 26 N N 0.128 118.846 118.700 0.030 0.000 2.484 26 N HA 0.640 5.380 4.740 -0.000 0.000 0.269 26 N C -3.205 172.342 175.510 0.061 0.000 1.237 26 N CA -1.062 52.008 53.050 0.034 0.000 0.838 26 N CB 1.954 40.349 38.487 -0.154 0.000 1.593 26 N HN 0.392 nan 8.380 nan 0.000 0.485 27 P HA 0.049 nan 4.420 nan 0.000 0.267 27 P C 0.030 177.448 177.300 0.198 0.000 1.200 27 P CA -0.089 63.119 63.100 0.180 0.000 0.772 27 P CB 0.567 32.405 31.700 0.230 0.000 0.855 28 A N 2.751 125.659 122.820 0.147 0.000 1.972 28 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 28 A C 1.208 178.908 177.584 0.192 0.000 1.169 28 A CA 1.137 53.263 52.037 0.149 0.000 0.635 28 A CB -1.118 17.935 19.000 0.088 0.000 0.810 28 A HN 0.663 nan 8.150 nan 0.000 0.446 29 N N -0.046 118.739 118.700 0.142 0.000 2.416 29 N HA 0.124 4.864 4.740 -0.000 0.000 0.271 29 N C -0.695 174.845 175.510 0.051 0.000 1.245 29 N CA 0.024 53.117 53.050 0.072 0.000 0.940 29 N CB -0.034 38.459 38.487 0.009 0.000 1.175 29 N HN 0.301 nan 8.380 nan 0.000 0.483 30 C N 4.564 123.840 119.300 -0.041 0.000 2.369 30 C HA 0.583 5.043 4.460 -0.000 0.000 0.358 30 C C -0.390 174.443 174.990 -0.263 0.000 1.274 30 C CA -0.547 58.291 59.018 -0.301 0.000 1.935 30 C CB -0.642 26.941 27.740 -0.262 0.000 2.431 30 C HN 0.506 nan 8.230 nan 0.000 0.545 31 V N 7.379 127.100 119.914 -0.322 0.000 2.350 31 V HA 0.337 4.457 4.120 -0.000 0.000 0.285 31 V C 0.021 175.985 176.094 -0.217 0.000 1.014 31 V CA -0.446 61.711 62.300 -0.238 0.000 0.831 31 V CB 1.105 32.802 31.823 -0.211 0.000 1.000 31 V HN 0.799 nan 8.190 nan 0.000 0.433 32 E N 2.702 122.818 120.200 -0.140 0.000 2.384 32 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 32 E C 0.697 177.271 176.600 -0.044 0.000 1.012 32 E CA 0.114 56.454 56.400 -0.099 0.000 0.901 32 E CB 1.561 31.228 29.700 -0.055 0.000 0.967 32 E HN 0.685 nan 8.360 nan 0.000 0.435 33 Q N 2.332 122.089 119.800 -0.072 0.000 2.123 33 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 33 Q C 1.859 177.874 176.000 0.025 0.000 0.966 33 Q CA 1.870 57.649 55.803 -0.040 0.000 0.845 33 Q CB -0.028 28.650 28.738 -0.099 0.000 0.907 33 Q HN 0.600 nan 8.270 nan 0.000 0.439 34 S N -0.904 114.798 115.700 0.003 0.000 2.370 34 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 34 S C 1.863 176.496 174.600 0.056 0.000 1.033 34 S CA 1.615 59.822 58.200 0.012 0.000 1.011 34 S CB -1.091 62.108 63.200 -0.002 0.000 0.852 34 S HN 0.562 nan 8.310 nan 0.000 0.457 35 T N -2.972 111.636 114.554 0.090 0.000 3.122 35 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 35 T C 1.151 175.994 174.700 0.239 0.000 1.067 35 T CA -0.265 61.913 62.100 0.131 0.000 0.966 35 T CB -0.519 68.410 68.868 0.103 0.000 1.002 35 T HN 0.329 nan 8.240 nan 0.000 0.542 36 Y N 3.498 123.881 120.300 0.138 0.000 2.128 36 Y HA 0.033 4.583 4.550 -0.000 0.000 0.284 36 Y C -0.987 175.201 175.900 0.480 0.000 1.154 36 Y CA 1.083 59.350 58.100 0.278 0.000 1.149 36 Y CB -1.293 37.288 38.460 0.201 0.000 0.976 36 Y HN 0.219 nan 8.280 nan 0.000 0.505 37 P HA -0.181 nan 4.420 nan 0.000 0.214 37 P C 1.329 178.837 177.300 0.346 0.000 1.169 37 P CA 2.405 65.791 63.100 0.476 0.000 0.908 37 P CB -0.030 31.819 31.700 0.248 0.000 0.791 38 D N -1.639 118.888 120.400 0.211 0.000 2.116 38 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 38 D C 1.760 178.173 176.300 0.188 0.000 0.998 38 D CA 1.065 55.163 54.000 0.165 0.000 0.836 38 D CB -1.027 39.853 40.800 0.134 0.000 0.951 38 D HN 0.138 nan 8.370 nan 0.000 0.449 39 F N 0.126 120.125 119.950 0.081 0.000 2.102 39 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 39 F C 2.324 178.133 175.800 0.015 0.000 1.105 39 F CA 1.187 59.217 58.000 0.050 0.000 1.239 39 F CB -0.509 38.537 39.000 0.076 0.000 0.991 39 F HN -0.012 nan 8.300 nan 0.000 0.474 40 Y N -0.552 119.621 120.300 -0.211 0.000 2.263 40 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 40 Y C 1.834 177.574 175.900 -0.266 0.000 1.130 40 Y CA 1.600 59.496 58.100 -0.339 0.000 1.179 40 Y CB -0.788 37.343 38.460 -0.547 0.000 0.998 40 Y HN 0.058 nan 8.280 nan 0.000 0.532 41 F N 0.609 120.379 119.950 -0.300 0.000 2.325 41 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 41 F C 2.174 177.798 175.800 -0.292 0.000 1.090 41 F CA 1.389 59.191 58.000 -0.330 0.000 1.392 41 F CB -0.290 38.624 39.000 -0.144 0.000 1.053 41 F HN -0.041 nan 8.300 nan 0.000 0.521 42 K N -0.381 119.944 120.400 -0.125 0.000 2.076 42 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 42 K C 1.924 178.364 176.600 -0.267 0.000 1.051 42 K CA 0.833 57.029 56.287 -0.152 0.000 0.949 42 K CB -0.303 32.138 32.500 -0.098 0.000 0.726 42 K HN 0.074 nan 8.250 nan 0.000 0.443 43 I N 1.182 121.481 120.570 -0.452 0.000 2.614 43 I HA -0.178 3.992 4.170 -0.000 0.000 0.258 43 I C 1.603 177.552 176.117 -0.281 0.000 1.189 43 I CA 1.369 62.423 61.300 -0.409 0.000 1.462 43 I CB -0.067 37.570 38.000 -0.605 0.000 1.092 43 I HN 0.198 nan 8.210 nan 0.000 0.442 44 T N -3.326 110.995 114.554 -0.388 0.000 3.145 44 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 44 T C 0.764 175.291 174.700 -0.288 0.000 1.039 44 T CA 0.028 61.903 62.100 -0.375 0.000 0.928 44 T CB -0.773 67.673 68.868 -0.703 0.000 1.029 44 T HN 0.309 nan 8.240 nan 0.000 0.554 45 N N 0.694 119.272 118.700 -0.205 0.000 2.727 45 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 45 N C 0.016 175.487 175.510 -0.065 0.000 1.048 45 N CA 0.973 53.966 53.050 -0.096 0.000 0.714 45 N CB -1.402 37.053 38.487 -0.053 0.000 0.959 45 N HN 0.507 nan 8.380 nan 0.000 0.544 46 S N -1.202 114.398 115.700 -0.168 0.000 2.754 46 S HA 0.145 4.615 4.470 -0.000 0.000 0.247 46 S C 1.117 175.690 174.600 -0.044 0.000 1.031 46 S CA -0.680 57.384 58.200 -0.226 0.000 1.014 46 S CB 0.725 63.630 63.200 -0.492 0.000 0.918 46 S HN 0.214 nan 8.310 nan 0.000 0.519 47 E N 2.389 122.627 120.200 0.063 0.000 2.171 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 47 E C 1.671 178.304 176.600 0.055 0.000 0.997 47 E CA 1.114 57.573 56.400 0.098 0.000 0.810 47 E CB -0.223 29.529 29.700 0.088 0.000 0.738 47 E HN 0.832 nan 8.360 nan 0.000 0.467 48 H N -0.520 118.586 119.070 0.061 0.000 2.555 48 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 48 H C 0.077 175.435 175.328 0.049 0.000 0.988 48 H CA 0.309 56.380 56.048 0.039 0.000 1.178 48 H CB 0.023 29.797 29.762 0.020 0.000 1.373 48 H HN -0.136 nan 8.280 nan 0.000 0.588 49 K N 2.200 122.394 120.400 -0.344 0.000 2.184 49 K HA 0.119 4.439 4.320 -0.000 0.000 0.259 49 K C 0.250 176.817 176.600 -0.055 0.000 1.119 49 K CA -0.136 56.063 56.287 -0.147 0.000 0.991 49 K CB 1.074 33.509 32.500 -0.107 0.000 1.522 49 K HN 0.112 nan 8.250 nan 0.000 0.405 50 T N 1.526 116.056 114.554 -0.040 0.000 2.770 50 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 50 T C 1.560 176.224 174.700 -0.061 0.000 1.039 50 T CA 1.148 63.214 62.100 -0.058 0.000 1.142 50 T CB 0.155 69.010 68.868 -0.022 0.000 0.868 50 T HN 0.504 nan 8.240 nan 0.000 0.435 51 E N 0.334 120.518 120.200 -0.027 0.000 2.110 51 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 51 E C 2.131 178.724 176.600 -0.011 0.000 0.988 51 E CA 0.747 57.136 56.400 -0.017 0.000 0.804 51 E CB -0.157 29.542 29.700 -0.002 0.000 0.745 51 E HN 0.205 nan 8.360 nan 0.000 0.458 52 L N 1.546 122.775 121.223 0.010 0.000 2.056 52 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 52 L C 2.327 179.199 176.870 0.004 0.000 1.078 52 L CA 1.805 56.695 54.840 0.082 0.000 0.749 52 L CB -0.365 41.802 42.059 0.180 0.000 0.901 52 L HN -0.088 nan 8.230 nan 0.000 0.433 53 K N -0.619 119.573 120.400 -0.347 0.000 2.211 53 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 53 K C 1.877 178.280 176.600 -0.328 0.000 1.050 53 K CA 1.520 57.249 56.287 -0.930 0.000 0.945 53 K CB -0.108 31.634 32.500 -1.263 0.000 0.732 53 K HN 0.418 nan 8.250 nan 0.000 0.451 54 E N 0.246 120.349 120.200 -0.163 0.000 2.106 54 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 54 E C 1.821 178.411 176.600 -0.018 0.000 0.984 54 E CA 1.062 57.416 56.400 -0.076 0.000 0.806 54 E CB 0.132 29.801 29.700 -0.052 0.000 0.750 54 E HN 0.184 nan 8.360 nan 0.000 0.458 55 K N 0.159 120.572 120.400 0.022 0.000 2.026 55 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 55 K C 1.725 178.413 176.600 0.147 0.000 1.048 55 K CA 1.057 57.391 56.287 0.079 0.000 0.929 55 K CB -0.282 32.282 32.500 0.107 0.000 0.713 55 K HN 0.038 nan 8.250 nan 0.000 0.439 56 F N 1.413 121.375 119.950 0.020 0.000 2.146 56 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 56 F C 2.361 178.180 175.800 0.033 0.000 1.096 56 F CA 1.449 59.495 58.000 0.076 0.000 1.275 56 F CB -0.424 38.709 39.000 0.221 0.000 1.008 56 F HN 0.057 nan 8.300 nan 0.000 0.480 57 Q N 0.656 120.456 119.800 0.000 0.000 2.061 57 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 57 Q C 2.473 178.414 176.000 -0.098 0.000 0.984 57 Q CA 2.083 57.836 55.803 -0.083 0.000 0.846 57 Q CB -0.451 28.256 28.738 -0.052 0.000 0.902 57 Q HN 0.377 nan 8.270 nan 0.000 0.421 58 R N -0.859 119.607 120.500 -0.057 0.000 2.081 58 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 58 R C 2.304 178.560 176.300 -0.073 0.000 1.131 58 R CA 1.764 57.834 56.100 -0.050 0.000 0.960 58 R CB -0.214 30.075 30.300 -0.020 0.000 0.856 58 R HN 0.384 nan 8.270 nan 0.000 0.436 59 M N -0.503 119.049 119.600 -0.081 0.000 2.082 59 M HA -0.284 4.196 4.480 -0.000 0.000 0.258 59 M C 2.563 178.750 176.300 -0.190 0.000 1.069 59 M CA 1.686 56.923 55.300 -0.105 0.000 1.102 59 M CB -0.335 32.220 32.600 -0.075 0.000 1.336 59 M HN 0.331 nan 8.290 nan 0.000 0.404 60 C N 0.340 119.447 119.300 -0.322 0.000 2.440 60 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 60 C C 2.195 177.088 174.990 -0.162 0.000 1.295 60 C CA 0.763 59.604 59.018 -0.295 0.000 1.738 60 C CB -1.068 26.460 27.740 -0.354 0.000 1.987 60 C HN 0.538 nan 8.230 nan 0.000 0.492 61 D N 0.607 120.931 120.400 -0.127 0.000 2.144 61 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 61 D C 2.108 178.365 176.300 -0.073 0.000 0.978 61 D CA 1.151 55.101 54.000 -0.083 0.000 0.833 61 D CB -0.312 40.450 40.800 -0.063 0.000 0.961 61 D HN 0.482 nan 8.370 nan 0.000 0.470 62 K N 0.277 120.633 120.400 -0.074 0.000 2.400 62 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 62 K C 2.017 178.577 176.600 -0.066 0.000 1.033 62 K CA 0.296 56.548 56.287 -0.059 0.000 1.021 62 K CB 0.288 32.760 32.500 -0.047 0.000 0.808 62 K HN 0.046 nan 8.250 nan 0.000 0.505 63 S N 0.822 116.469 115.700 -0.088 0.000 2.400 63 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 63 S C 1.113 175.663 174.600 -0.083 0.000 1.025 63 S CA 0.986 59.129 58.200 -0.094 0.000 0.993 63 S CB -0.198 62.927 63.200 -0.124 0.000 0.808 63 S HN 0.277 nan 8.310 nan 0.000 0.478 64 M N -0.601 118.954 119.600 -0.076 0.000 2.818 64 M HA -0.099 4.381 4.480 -0.000 0.000 0.204 64 M C -0.663 175.593 176.300 -0.073 0.000 0.552 64 M CA 0.538 55.800 55.300 -0.065 0.000 0.687 64 M CB -2.608 29.961 32.600 -0.052 0.000 2.512 64 M HN 0.482 nan 8.290 nan 0.000 0.563 65 I N -0.139 120.376 120.570 -0.092 0.000 2.377 65 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 65 I C 1.375 177.428 176.117 -0.106 0.000 0.987 65 I CA -0.436 60.801 61.300 -0.105 0.000 1.185 65 I CB 1.701 39.623 38.000 -0.130 0.000 1.341 65 I HN 0.157 nan 8.210 nan 0.000 0.455 66 K N 5.430 125.764 120.400 -0.110 0.000 2.244 66 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 66 K C 0.218 176.732 176.600 -0.142 0.000 1.052 66 K CA 0.530 56.752 56.287 -0.109 0.000 0.980 66 K CB 0.460 32.901 32.500 -0.098 0.000 0.838 66 K HN 0.603 nan 8.250 nan 0.000 0.481 67 R N 0.202 120.590 120.500 -0.187 0.000 2.734 67 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 67 R C -1.168 174.954 176.300 -0.297 0.000 1.021 67 R CA -0.958 54.984 56.100 -0.264 0.000 0.893 67 R CB 1.639 31.747 30.300 -0.320 0.000 1.244 67 R HN -0.148 nan 8.270 nan 0.000 0.464 68 R N 0.560 120.837 120.500 -0.371 0.000 2.771 68 R HA 0.403 4.743 4.340 -0.000 0.000 0.274 68 R C -1.431 174.612 176.300 -0.427 0.000 0.987 68 R CA -0.888 55.047 56.100 -0.274 0.000 0.908 68 R CB 2.086 32.280 30.300 -0.178 0.000 1.213 68 R HN 0.501 nan 8.270 nan 0.000 0.468 69 Y N 1.600 121.913 120.300 0.021 0.000 2.330 69 Y HA 0.476 5.026 4.550 -0.000 0.000 0.336 69 Y C 0.284 176.218 175.900 0.057 0.000 1.036 69 Y CA -0.392 57.737 58.100 0.049 0.000 1.125 69 Y CB 1.493 40.017 38.460 0.108 0.000 1.194 69 Y HN 0.197 nan 8.280 nan 0.000 0.469 70 M N 3.058 122.746 119.600 0.146 0.000 2.327 70 M HA 0.166 4.646 4.480 -0.000 0.000 0.298 70 M C -0.016 176.378 176.300 0.157 0.000 1.065 70 M CA -0.832 54.554 55.300 0.144 0.000 0.916 70 M CB 1.892 34.547 32.600 0.093 0.000 1.630 70 M HN 0.859 nan 8.290 nan 0.000 0.442 71 Y N 3.626 123.967 120.300 0.068 0.000 2.181 71 Y HA 0.060 4.610 4.550 -0.000 0.000 0.288 71 Y C 0.244 176.159 175.900 0.023 0.000 1.146 71 Y CA 1.354 59.484 58.100 0.050 0.000 1.164 71 Y CB 0.248 38.735 38.460 0.045 0.000 0.982 71 Y HN 0.539 nan 8.280 nan 0.000 0.515 72 L N 2.856 124.129 121.223 0.083 0.000 2.513 72 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 72 L C 0.600 177.411 176.870 -0.098 0.000 1.187 72 L CA 0.250 55.037 54.840 -0.088 0.000 0.895 72 L CB 0.222 42.217 42.059 -0.107 0.000 1.147 72 L HN 0.294 nan 8.230 nan 0.000 0.483 73 T N -1.827 112.646 114.554 -0.135 0.000 2.937 73 T HA 0.205 4.555 4.350 -0.000 0.000 0.283 73 T C 0.798 175.529 174.700 0.053 0.000 1.012 73 T CA -0.827 61.248 62.100 -0.043 0.000 0.997 73 T CB 1.828 70.647 68.868 -0.081 0.000 1.136 73 T HN 0.647 nan 8.240 nan 0.000 0.551 74 E N 0.160 120.459 120.200 0.165 0.000 2.085 74 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 74 E C 1.888 178.522 176.600 0.056 0.000 0.994 74 E CA 1.797 58.316 56.400 0.197 0.000 0.801 74 E CB -0.098 29.763 29.700 0.268 0.000 0.743 74 E HN 0.837 nan 8.360 nan 0.000 0.453 75 E N 0.713 120.928 120.200 0.025 0.000 2.058 75 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 75 E C 1.956 178.540 176.600 -0.027 0.000 0.997 75 E CA 1.807 58.204 56.400 -0.004 0.000 0.801 75 E CB -0.387 29.306 29.700 -0.012 0.000 0.746 75 E HN 0.419 nan 8.360 nan 0.000 0.450 76 I N 0.312 120.847 120.570 -0.057 0.000 2.226 76 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 76 I C 2.404 178.490 176.117 -0.051 0.000 1.100 76 I CA 0.997 62.254 61.300 -0.071 0.000 1.374 76 I CB -0.208 37.704 38.000 -0.146 0.000 1.057 76 I HN 0.204 nan 8.210 nan 0.000 0.413 77 L N 0.966 122.152 121.223 -0.062 0.000 2.093 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 77 L C 2.701 179.549 176.870 -0.037 0.000 1.085 77 L CA 1.155 55.953 54.840 -0.071 0.000 0.755 77 L CB -0.710 41.281 42.059 -0.114 0.000 0.904 77 L HN 0.323 nan 8.230 nan 0.000 0.435 78 K N 1.086 121.470 120.400 -0.027 0.000 2.211 78 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 78 K C 1.276 177.867 176.600 -0.014 0.000 1.050 78 K CA 1.584 57.858 56.287 -0.021 0.000 0.945 78 K CB -0.128 32.363 32.500 -0.014 0.000 0.732 78 K HN 0.422 nan 8.250 nan 0.000 0.451 79 E N 0.489 120.682 120.200 -0.011 0.000 2.502 79 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 79 E C -0.132 176.469 176.600 0.001 0.000 1.062 79 E CA 0.062 56.459 56.400 -0.004 0.000 0.867 79 E CB 0.141 29.839 29.700 -0.003 0.000 0.888 79 E HN 0.309 nan 8.360 nan 0.000 0.510 80 N N 0.863 119.563 118.700 -0.000 0.000 2.733 80 N HA 0.088 4.828 4.740 -0.000 0.000 0.271 80 N C -2.262 173.257 175.510 0.014 0.000 1.720 80 N CA -0.878 52.178 53.050 0.010 0.000 0.803 80 N CB 1.382 39.879 38.487 0.017 0.000 1.208 80 N HN 0.011 nan 8.380 nan 0.000 0.498 81 P HA -0.112 nan 4.420 nan 0.000 0.218 81 P C 0.902 178.212 177.300 0.016 0.000 1.149 81 P CA 1.169 64.273 63.100 0.006 0.000 0.817 81 P CB 0.552 32.251 31.700 -0.003 0.000 0.785 82 N N -0.454 118.257 118.700 0.017 0.000 2.188 82 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 82 N C 1.634 177.165 175.510 0.035 0.000 1.018 82 N CA 0.630 53.690 53.050 0.017 0.000 0.858 82 N CB -0.182 38.312 38.487 0.010 0.000 0.989 82 N HN -0.043 nan 8.380 nan 0.000 0.426 83 V N 0.666 120.616 119.914 0.059 0.000 2.515 83 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 83 V C 2.103 178.317 176.094 0.199 0.000 1.058 83 V CA 1.133 63.504 62.300 0.119 0.000 1.064 83 V CB -0.326 31.567 31.823 0.117 0.000 0.675 83 V HN 0.489 nan 8.190 nan 0.000 0.461 84 C N -0.819 118.574 119.300 0.155 0.000 2.481 84 C HA 0.071 4.531 4.460 -0.000 0.000 0.275 84 C C 1.289 176.292 174.990 0.021 0.000 1.419 84 C CA -0.582 58.538 59.018 0.170 0.000 1.773 84 C CB -1.050 26.735 27.740 0.075 0.000 1.862 84 C HN 0.532 nan 8.230 nan 0.000 0.530 85 E N -0.275 119.933 120.200 0.014 0.000 2.392 85 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 85 E C 0.448 177.050 176.600 0.003 0.000 1.108 85 E CA -0.165 56.234 56.400 -0.003 0.000 0.916 85 E CB 0.366 30.069 29.700 0.005 0.000 0.989 85 E HN 0.476 nan 8.360 nan 0.000 0.432 86 Y N 2.028 122.276 120.300 -0.088 0.000 2.200 86 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 86 Y C 0.668 176.534 175.900 -0.057 0.000 1.137 86 Y CA 1.280 59.330 58.100 -0.085 0.000 1.163 86 Y CB 0.377 38.793 38.460 -0.072 0.000 0.988 86 Y HN 0.361 nan 8.280 nan 0.000 0.518 87 M N 0.706 120.184 119.600 -0.204 0.000 2.106 87 M HA 0.574 5.054 4.480 -0.000 0.000 0.241 87 M C -1.501 174.741 176.300 -0.096 0.000 0.946 87 M CA -0.688 54.449 55.300 -0.271 0.000 1.024 87 M CB 1.063 33.486 32.600 -0.294 0.000 2.191 87 M HN 0.184 nan 8.290 nan 0.000 0.429 88 A N 4.012 126.788 122.820 -0.073 0.000 2.435 88 A HA 1.043 5.363 4.320 -0.000 0.000 0.304 88 A C -2.901 174.664 177.584 -0.032 0.000 1.064 88 A CA -1.581 50.436 52.037 -0.034 0.000 0.727 88 A CB 1.141 20.133 19.000 -0.013 0.000 1.284 88 A HN 0.468 nan 8.150 nan 0.000 0.415 89 P HA 0.094 nan 4.420 nan 0.000 0.261 89 P C 0.361 177.655 177.300 -0.009 0.000 1.203 89 P CA 0.764 63.854 63.100 -0.016 0.000 0.767 89 P CB 0.568 32.261 31.700 -0.012 0.000 0.785 90 S N 1.125 116.820 115.700 -0.009 0.000 2.927 90 S HA 0.049 4.519 4.470 -0.000 0.000 0.246 90 S C 0.863 175.465 174.600 0.003 0.000 0.907 90 S CA -0.369 57.833 58.200 0.003 0.000 1.326 90 S CB -0.850 62.357 63.200 0.012 0.000 1.216 90 S HN 0.223 nan 8.310 nan 0.000 0.652 91 L N 2.520 123.739 121.223 -0.006 0.000 2.109 91 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 91 L C 1.618 178.483 176.870 -0.009 0.000 1.086 91 L CA 2.058 56.893 54.840 -0.009 0.000 0.760 91 L CB -0.611 41.437 42.059 -0.017 0.000 0.910 91 L HN 0.122 nan 8.230 nan 0.000 0.437 92 D N 0.235 120.631 120.400 -0.007 0.000 2.092 92 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 92 D C 2.225 178.526 176.300 0.003 0.000 0.994 92 D CA 1.746 55.743 54.000 -0.006 0.000 0.828 92 D CB -0.365 40.432 40.800 -0.004 0.000 0.963 92 D HN 0.486 nan 8.370 nan 0.000 0.450 93 A N 0.846 123.672 122.820 0.010 0.000 1.902 93 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 93 A C 2.178 179.779 177.584 0.028 0.000 1.181 93 A CA 1.484 53.535 52.037 0.023 0.000 0.623 93 A CB -0.440 18.576 19.000 0.027 0.000 0.818 93 A HN 0.145 nan 8.150 nan 0.000 0.443 94 R N -0.754 119.759 120.500 0.023 0.000 2.075 94 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 94 R C 2.471 178.766 176.300 -0.009 0.000 1.126 94 R CA 1.378 57.489 56.100 0.019 0.000 0.963 94 R CB -0.333 29.977 30.300 0.018 0.000 0.858 94 R HN 0.563 nan 8.270 nan 0.000 0.435 95 Q N 0.818 120.608 119.800 -0.016 0.000 2.061 95 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 95 Q C 1.603 177.589 176.000 -0.022 0.000 0.984 95 Q CA 1.472 57.258 55.803 -0.029 0.000 0.846 95 Q CB -0.263 28.456 28.738 -0.032 0.000 0.902 95 Q HN 0.364 nan 8.270 nan 0.000 0.421 96 D N 0.232 120.629 120.400 -0.005 0.000 2.149 96 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 96 D C 1.977 178.280 176.300 0.004 0.000 0.990 96 D CA 1.185 55.189 54.000 0.007 0.000 0.839 96 D CB -0.178 40.636 40.800 0.023 0.000 0.948 96 D HN 0.287 nan 8.370 nan 0.000 0.460 97 M N 0.099 119.698 119.600 -0.003 0.000 2.077 97 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 97 M C 2.417 178.577 176.300 -0.235 0.000 1.070 97 M CA 1.126 56.385 55.300 -0.069 0.000 1.125 97 M CB -0.263 32.309 32.600 -0.047 0.000 1.339 97 M HN 0.002 nan 8.290 nan 0.000 0.409 98 V N -3.339 116.464 119.914 -0.185 0.000 2.951 98 V HA -0.009 4.111 4.120 -0.000 0.000 0.255 98 V C 2.012 178.055 176.094 -0.084 0.000 1.088 98 V CA 0.727 62.920 62.300 -0.177 0.000 1.109 98 V CB -0.860 30.891 31.823 -0.120 0.000 0.724 98 V HN 0.270 nan 8.190 nan 0.000 0.471 99 V N 0.231 120.118 119.914 -0.046 0.000 2.594 99 V HA -0.146 3.974 4.120 -0.000 0.000 0.253 99 V C 2.502 178.598 176.094 0.003 0.000 1.069 99 V CA 2.085 64.385 62.300 -0.000 0.000 1.082 99 V CB 0.057 31.883 31.823 0.005 0.000 0.680 99 V HN 0.512 nan 8.190 nan 0.000 0.469 100 V N -0.677 119.223 119.914 -0.024 0.000 2.575 100 V HA -0.031 4.089 4.120 -0.000 0.000 0.242 100 V C 2.364 178.440 176.094 -0.030 0.000 1.045 100 V CA 1.383 63.678 62.300 -0.007 0.000 1.065 100 V CB 0.015 31.847 31.823 0.014 0.000 0.717 100 V HN 0.534 nan 8.190 nan 0.000 0.467 101 E N 0.548 120.682 120.200 -0.111 0.000 2.152 101 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 101 E C 2.016 178.576 176.600 -0.066 0.000 0.983 101 E CA 1.219 57.541 56.400 -0.130 0.000 0.818 101 E CB -0.256 29.196 29.700 -0.412 0.000 0.758 101 E HN 0.295 nan 8.360 nan 0.000 0.467 102 V N 1.785 121.664 119.914 -0.059 0.000 2.261 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 102 V C -0.843 175.251 176.094 -0.000 0.000 1.047 102 V CA 2.384 64.674 62.300 -0.016 0.000 1.015 102 V CB -1.352 30.477 31.823 0.010 0.000 0.642 102 V HN 0.349 nan 8.190 nan 0.000 0.446 103 P HA -0.145 nan 4.420 nan 0.000 0.219 103 P C 1.639 178.940 177.300 0.002 0.000 1.150 103 P CA 1.338 64.440 63.100 0.003 0.000 0.814 103 P CB -0.126 31.581 31.700 0.011 0.000 0.787 104 R N -0.172 120.333 120.500 0.008 0.000 2.082 104 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 104 R C 2.266 178.578 176.300 0.020 0.000 1.136 104 R CA 1.480 57.590 56.100 0.018 0.000 0.935 104 R CB -1.095 29.225 30.300 0.034 0.000 0.842 104 R HN 0.067 nan 8.270 nan 0.000 0.430 105 L N 0.509 121.747 121.223 0.026 0.000 2.046 105 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 105 L C 2.209 179.090 176.870 0.019 0.000 1.077 105 L CA 2.309 57.169 54.840 0.033 0.000 0.747 105 L CB -0.932 41.155 42.059 0.047 0.000 0.896 105 L HN 0.350 nan 8.230 nan 0.000 0.432 106 G N -0.923 107.883 108.800 0.010 0.000 2.422 106 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 106 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 106 G C 1.696 176.588 174.900 -0.012 0.000 1.146 106 G CA 0.795 45.894 45.100 -0.003 0.000 0.769 106 G HN 0.431 nan 8.290 nan 0.000 0.547 107 K N 0.578 120.973 120.400 -0.009 0.000 2.063 107 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 107 K C 2.302 178.896 176.600 -0.010 0.000 1.048 107 K CA 1.543 57.822 56.287 -0.013 0.000 0.928 107 K CB -0.201 32.292 32.500 -0.011 0.000 0.713 107 K HN 0.417 nan 8.250 nan 0.000 0.442 108 E N -0.020 120.178 120.200 -0.004 0.000 2.058 108 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 108 E C 1.993 178.579 176.600 -0.022 0.000 0.997 108 E CA 1.261 57.657 56.400 -0.007 0.000 0.801 108 E CB -0.151 29.550 29.700 0.002 0.000 0.746 108 E HN 0.446 nan 8.360 nan 0.000 0.450 109 A N 1.365 124.167 122.820 -0.031 0.000 1.902 109 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 109 A C 2.382 179.933 177.584 -0.056 0.000 1.181 109 A CA 1.765 53.765 52.037 -0.062 0.000 0.623 109 A CB -0.699 18.259 19.000 -0.071 0.000 0.818 109 A HN 0.306 nan 8.150 nan 0.000 0.443 110 A N -0.649 122.148 122.820 -0.039 0.000 1.902 110 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 110 A C 2.231 179.808 177.584 -0.012 0.000 1.181 110 A CA 1.761 53.779 52.037 -0.032 0.000 0.623 110 A CB -0.977 18.006 19.000 -0.028 0.000 0.818 110 A HN 0.392 nan 8.150 nan 0.000 0.443 111 V N 0.311 120.220 119.914 -0.008 0.000 2.332 111 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 111 V C 2.500 178.599 176.094 0.008 0.000 1.055 111 V CA 2.395 64.698 62.300 0.005 0.000 1.038 111 V CB -0.620 31.202 31.823 -0.001 0.000 0.651 111 V HN 0.553 nan 8.190 nan 0.000 0.450 112 K N -0.014 120.380 120.400 -0.010 0.000 2.026 112 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 112 K C 2.307 178.907 176.600 -0.001 0.000 1.048 112 K CA 1.533 57.812 56.287 -0.014 0.000 0.929 112 K CB -0.415 32.059 32.500 -0.042 0.000 0.713 112 K HN 0.485 nan 8.250 nan 0.000 0.439 113 A N 1.602 124.416 122.820 -0.011 0.000 1.898 113 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 113 A C 2.148 179.782 177.584 0.084 0.000 1.181 113 A CA 1.215 53.253 52.037 0.003 0.000 0.620 113 A CB -0.586 18.387 19.000 -0.045 0.000 0.819 113 A HN 0.168 nan 8.150 nan 0.000 0.442 114 I N -0.416 120.217 120.570 0.106 0.000 2.163 114 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 114 I C 2.541 178.767 176.117 0.183 0.000 1.085 114 I CA 1.972 63.408 61.300 0.227 0.000 1.347 114 I CB -0.285 37.821 38.000 0.176 0.000 1.044 114 I HN 0.395 nan 8.210 nan 0.000 0.408 115 K N 1.199 121.653 120.400 0.090 0.000 2.032 115 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 115 K C 2.134 178.769 176.600 0.058 0.000 1.048 115 K CA 2.056 58.373 56.287 0.049 0.000 0.927 115 K CB -0.170 32.344 32.500 0.023 0.000 0.712 115 K HN 0.314 nan 8.250 nan 0.000 0.441 116 E N -0.392 119.852 120.200 0.074 0.000 2.038 116 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 116 E C 1.827 178.508 176.600 0.135 0.000 1.000 116 E CA 1.579 58.024 56.400 0.074 0.000 0.803 116 E CB -0.349 29.383 29.700 0.054 0.000 0.750 116 E HN 0.517 nan 8.360 nan 0.000 0.448 117 W N 0.629 121.910 121.300 -0.031 0.000 2.335 117 W HA -0.144 4.516 4.660 -0.000 0.000 0.311 117 W C 1.590 178.094 176.519 -0.023 0.000 1.213 117 W CA 2.905 60.234 57.345 -0.027 0.000 1.274 117 W CB -0.601 28.845 29.460 -0.023 0.000 1.148 117 W HN 0.402 nan 8.180 nan 0.000 0.498 118 G N -0.800 107.957 108.800 -0.073 0.000 2.175 118 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 118 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 118 G C 0.265 174.912 174.900 -0.423 0.000 0.982 118 G CA 0.415 45.388 45.100 -0.212 0.000 0.641 118 G HN 0.377 nan 8.290 nan 0.000 0.527 119 Q N 0.283 119.566 119.800 -0.861 0.000 2.248 119 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 119 Q C -2.493 173.132 176.000 -0.626 0.000 1.007 119 Q CA -2.211 53.006 55.803 -0.977 0.000 0.877 119 Q CB 0.688 28.363 28.738 -1.772 0.000 1.315 119 Q HN 0.177 nan 8.270 nan 0.000 0.454 120 P HA 0.008 nan 4.420 nan 0.000 0.268 120 P C 0.402 177.691 177.300 -0.018 0.000 1.204 120 P CA 0.069 63.084 63.100 -0.141 0.000 0.768 120 P CB 0.501 32.146 31.700 -0.091 0.000 0.842 121 K N 0.979 121.415 120.400 0.060 0.000 2.280 121 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 121 K C 1.458 178.125 176.600 0.113 0.000 1.047 121 K CA 1.732 58.109 56.287 0.149 0.000 0.942 121 K CB -0.643 31.908 32.500 0.086 0.000 0.739 121 K HN 0.407 nan 8.250 nan 0.000 0.457 122 S N 1.183 116.917 115.700 0.057 0.000 2.469 122 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 122 S C 1.522 176.181 174.600 0.097 0.000 0.998 122 S CA 0.575 58.800 58.200 0.042 0.000 0.957 122 S CB -0.101 63.119 63.200 0.034 0.000 0.764 122 S HN 0.275 nan 8.310 nan 0.000 0.514 123 K N 0.655 121.150 120.400 0.158 0.000 2.444 123 K HA 0.308 4.628 4.320 -0.000 0.000 0.193 123 K C 0.175 176.952 176.600 0.295 0.000 1.024 123 K CA -0.045 56.381 56.287 0.231 0.000 1.077 123 K CB -0.072 32.574 32.500 0.242 0.000 0.833 123 K HN 0.507 nan 8.250 nan 0.000 0.517 124 I N 2.681 123.397 120.570 0.243 0.000 2.505 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 124 I C 1.542 177.716 176.117 0.096 0.000 1.104 124 I CA 0.248 61.627 61.300 0.131 0.000 1.387 124 I CB 0.910 38.954 38.000 0.073 0.000 1.404 124 I HN 0.123 nan 8.210 nan 0.000 0.528 125 T N 1.020 115.659 114.554 0.141 0.000 3.014 125 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 125 T C 0.397 175.076 174.700 -0.036 0.000 1.060 125 T CA 0.213 62.385 62.100 0.119 0.000 1.040 125 T CB 0.020 69.033 68.868 0.242 0.000 0.971 125 T HN 0.512 nan 8.240 nan 0.000 0.497 126 H N -0.160 118.947 119.070 0.061 0.000 2.851 126 H HA 0.759 5.315 4.556 -0.000 0.000 0.372 126 H C -1.600 173.767 175.328 0.065 0.000 1.158 126 H CA -1.034 55.081 56.048 0.112 0.000 1.159 126 H CB 2.031 31.857 29.762 0.106 0.000 1.757 126 H HN 0.154 nan 8.280 nan 0.000 0.546 127 L N 2.802 124.160 121.223 0.224 0.000 2.439 127 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 127 L C -1.657 175.330 176.870 0.195 0.000 0.972 127 L CA -0.263 54.651 54.840 0.124 0.000 0.836 127 L CB 0.991 43.073 42.059 0.038 0.000 1.255 127 L HN 0.626 nan 8.230 nan 0.000 0.404 128 I N 5.757 126.391 120.570 0.106 0.000 2.339 128 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 128 I C -0.751 175.371 176.117 0.008 0.000 0.994 128 I CA -0.829 60.521 61.300 0.084 0.000 1.191 128 I CB 1.776 39.778 38.000 0.003 0.000 1.343 128 I HN 0.290 nan 8.210 nan 0.000 0.458 129 V N 5.685 125.587 119.914 -0.019 0.000 2.540 129 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 129 V C -0.623 175.405 176.094 -0.110 0.000 1.035 129 V CA -0.576 61.681 62.300 -0.072 0.000 0.873 129 V CB 1.993 33.755 31.823 -0.102 0.000 0.992 129 V HN 0.886 nan 8.190 nan 0.000 0.428 130 C N 4.047 123.294 119.300 -0.089 0.000 2.482 130 C HA 0.895 5.355 4.460 -0.000 0.000 0.317 130 C C -0.168 174.785 174.990 -0.061 0.000 1.197 130 C CA 0.106 59.072 59.018 -0.086 0.000 1.432 130 C CB 0.939 28.644 27.740 -0.058 0.000 2.062 130 C HN 1.088 nan 8.230 nan 0.000 0.471 131 T N 2.433 116.961 114.554 -0.044 0.000 2.840 131 T HA 0.518 4.868 4.350 -0.000 0.000 0.317 131 T C 0.207 174.934 174.700 0.045 0.000 1.401 131 T CA -0.112 61.996 62.100 0.014 0.000 1.028 131 T CB 1.650 70.551 68.868 0.056 0.000 1.317 131 T HN 0.647 nan 8.240 nan 0.000 0.495 132 T N 1.855 116.421 114.554 0.019 0.000 3.085 132 T HA 0.274 4.624 4.350 -0.000 0.000 0.264 132 T C 0.086 174.787 174.700 0.002 0.000 1.019 132 T CA -0.166 61.934 62.100 0.000 0.000 0.910 132 T CB 0.008 68.843 68.868 -0.055 0.000 1.059 132 T HN 0.655 nan 8.240 nan 0.000 0.542 133 S N 1.147 116.863 115.700 0.027 0.000 2.718 133 S HA 0.703 5.173 4.470 -0.000 0.000 0.294 133 S C 0.371 174.980 174.600 0.015 0.000 1.157 133 S CA -0.614 57.586 58.200 0.000 0.000 1.121 133 S CB 1.102 64.292 63.200 -0.018 0.000 1.015 133 S HN 0.663 nan 8.310 nan 0.000 0.479 134 G N 1.181 109.967 108.800 -0.024 0.000 2.758 134 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 134 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 134 G C -0.582 174.199 174.900 -0.199 0.000 1.389 134 G CA -0.412 44.642 45.100 -0.075 0.000 0.845 134 G HN 2.118 nan 8.290 nan 0.000 0.572 135 V N -2.413 117.280 119.914 -0.369 0.000 3.114 135 V HA 1.002 5.122 4.120 -0.000 0.000 0.308 135 V C -0.525 175.321 176.094 -0.414 0.000 1.168 135 V CA -0.009 61.757 62.300 -0.890 0.000 1.015 135 V CB 2.180 33.481 31.823 -0.871 0.000 1.050 135 V HN 1.602 nan 8.190 nan 0.000 0.433 136 D N 1.251 121.469 120.400 -0.304 0.000 2.671 136 D HA 0.654 5.294 4.640 -0.000 0.000 0.273 136 D C -1.393 174.914 176.300 0.011 0.000 1.264 136 D CA -0.449 53.507 54.000 -0.073 0.000 0.788 136 D CB 2.116 42.922 40.800 0.010 0.000 1.324 136 D HN 0.831 nan 8.370 nan 0.000 0.424 137 M N 1.918 121.514 119.600 -0.005 0.000 2.204 137 M HA 0.447 4.927 4.480 -0.000 0.000 0.293 137 M C -2.255 174.009 176.300 -0.061 0.000 0.994 137 M CA -1.576 53.719 55.300 -0.009 0.000 0.925 137 M CB 1.765 34.352 32.600 -0.022 0.000 1.577 137 M HN 0.191 nan 8.290 nan 0.000 0.439 138 P HA 0.170 nan 4.420 nan 0.000 0.267 138 P C 0.249 177.585 177.300 0.061 0.000 1.201 138 P CA -0.136 62.892 63.100 -0.121 0.000 0.775 138 P CB 0.354 31.768 31.700 -0.477 0.000 0.854 139 G N 0.021 108.909 108.800 0.147 0.000 2.563 139 G HA2 0.360 4.320 3.960 -0.000 0.000 0.283 139 G HA3 0.360 4.320 3.960 -0.000 0.000 0.283 139 G C 1.006 176.022 174.900 0.193 0.000 1.309 139 G CA -0.117 45.130 45.100 0.246 0.000 1.022 139 G HN 0.532 nan 8.290 nan 0.000 0.501 140 A N -0.382 122.526 122.820 0.147 0.000 2.070 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 140 A C 2.010 179.601 177.584 0.011 0.000 1.159 140 A CA 2.178 54.254 52.037 0.065 0.000 0.656 140 A CB -0.495 18.520 19.000 0.025 0.000 0.800 140 A HN 0.713 nan 8.150 nan 0.000 0.453 141 D N -1.137 119.252 120.400 -0.019 0.000 2.117 141 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 141 D C 1.815 178.130 176.300 0.025 0.000 0.987 141 D CA 1.653 55.644 54.000 -0.015 0.000 0.829 141 D CB -0.898 39.882 40.800 -0.033 0.000 0.961 141 D HN 0.575 nan 8.370 nan 0.000 0.460 142 Y N 1.441 121.722 120.300 -0.032 0.000 2.181 142 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 142 Y C 2.438 178.329 175.900 -0.016 0.000 1.146 142 Y CA 1.847 59.933 58.100 -0.023 0.000 1.164 142 Y CB -0.165 38.289 38.460 -0.010 0.000 0.982 142 Y HN -0.168 nan 8.280 nan 0.000 0.515 143 Q N 0.414 120.241 119.800 0.044 0.000 2.084 143 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 143 Q C 2.432 178.360 176.000 -0.120 0.000 0.978 143 Q CA 1.756 57.527 55.803 -0.052 0.000 0.844 143 Q CB -0.622 28.148 28.738 0.053 0.000 0.898 143 Q HN 0.567 nan 8.270 nan 0.000 0.426 144 L N 0.154 121.328 121.223 -0.082 0.000 2.217 144 L HA -0.114 4.225 4.340 -0.000 0.000 0.211 144 L C 2.303 179.107 176.870 -0.112 0.000 1.107 144 L CA 0.986 55.779 54.840 -0.079 0.000 0.783 144 L CB -0.359 41.669 42.059 -0.051 0.000 0.919 144 L HN 0.186 nan 8.230 nan 0.000 0.442 145 T N -0.648 113.813 114.554 -0.154 0.000 2.708 145 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 145 T C 1.919 176.494 174.700 -0.208 0.000 1.037 145 T CA 1.318 63.314 62.100 -0.173 0.000 1.146 145 T CB -0.038 68.717 68.868 -0.188 0.000 0.865 145 T HN 0.226 nan 8.240 nan 0.000 0.435 146 K N 0.698 120.911 120.400 -0.312 0.000 1.985 146 K HA -0.038 4.282 4.320 -0.000 0.000 0.210 146 K C 2.291 178.799 176.600 -0.153 0.000 1.047 146 K CA 1.253 57.375 56.287 -0.275 0.000 0.932 146 K CB -0.362 31.908 32.500 -0.382 0.000 0.716 146 K HN 0.262 nan 8.250 nan 0.000 0.439 147 L N 0.873 122.020 121.223 -0.126 0.000 2.079 147 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 147 L C 2.279 179.113 176.870 -0.059 0.000 1.081 147 L CA 1.045 55.841 54.840 -0.073 0.000 0.752 147 L CB -0.249 41.778 42.059 -0.052 0.000 0.896 147 L HN 0.246 nan 8.230 nan 0.000 0.433 148 L N -0.729 120.455 121.223 -0.066 0.000 2.509 148 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 148 L C 1.316 178.155 176.870 -0.050 0.000 1.123 148 L CA 0.445 55.257 54.840 -0.047 0.000 0.856 148 L CB -0.370 41.663 42.059 -0.042 0.000 0.985 148 L HN 0.457 nan 8.230 nan 0.000 0.456 149 G N 1.181 109.938 108.800 -0.073 0.000 2.246 149 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 149 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 149 G C 0.182 175.034 174.900 -0.080 0.000 1.055 149 G CA -0.139 44.917 45.100 -0.073 0.000 0.851 149 G HN 0.200 nan 8.290 nan 0.000 0.500 150 L N -0.391 120.774 121.223 -0.098 0.000 2.476 150 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 150 L C 1.541 178.298 176.870 -0.188 0.000 1.224 150 L CA -0.791 53.979 54.840 -0.116 0.000 0.821 150 L CB 0.226 42.220 42.059 -0.109 0.000 1.101 150 L HN 0.153 nan 8.230 nan 0.000 0.488 151 R N 1.885 122.208 120.500 -0.294 0.000 2.679 151 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 151 R C -1.545 174.464 176.300 -0.485 0.000 1.044 151 R CA -1.353 54.423 56.100 -0.540 0.000 1.105 151 R CB 0.040 29.648 30.300 -1.154 0.000 0.989 151 R HN 0.387 nan 8.270 nan 0.000 0.447 152 P HA -0.082 nan 4.420 nan 0.000 0.226 152 P C 0.419 177.668 177.300 -0.084 0.000 1.153 152 P CA 1.204 64.219 63.100 -0.142 0.000 0.777 152 P CB -0.068 31.620 31.700 -0.020 0.000 0.794 153 Y N -2.186 118.103 120.300 -0.020 0.000 2.495 153 Y HA 0.399 4.949 4.550 -0.000 0.000 0.293 153 Y C 0.718 176.584 175.900 -0.056 0.000 1.186 153 Y CA -1.388 56.693 58.100 -0.033 0.000 1.266 153 Y CB -1.161 37.282 38.460 -0.027 0.000 1.101 153 Y HN -0.329 nan 8.280 nan 0.000 0.517 154 V N 2.844 122.661 119.914 -0.162 0.000 2.673 154 V HA 0.017 4.137 4.120 -0.000 0.000 0.303 154 V C 0.055 176.097 176.094 -0.087 0.000 1.046 154 V CA -0.576 61.656 62.300 -0.113 0.000 1.126 154 V CB 0.424 32.171 31.823 -0.127 0.000 0.934 154 V HN 0.465 nan 8.190 nan 0.000 0.487 155 K N 7.233 127.544 120.400 -0.149 0.000 2.316 155 K HA 0.440 4.760 4.320 -0.000 0.000 0.289 155 K C -0.312 176.223 176.600 -0.107 0.000 1.070 155 K CA -0.080 56.101 56.287 -0.176 0.000 0.928 155 K CB 0.800 33.142 32.500 -0.264 0.000 1.039 155 K HN 0.627 nan 8.250 nan 0.000 0.480 156 R N 2.229 122.573 120.500 -0.260 0.000 2.540 156 R HA 0.364 4.704 4.340 -0.000 0.000 0.287 156 R C -0.949 175.009 176.300 -0.570 0.000 0.980 156 R CA -0.766 55.198 56.100 -0.226 0.000 0.966 156 R CB 0.963 31.192 30.300 -0.118 0.000 1.106 156 R HN 0.485 nan 8.270 nan 0.000 0.480 157 Y N 1.652 121.946 120.300 -0.011 0.000 2.445 157 Y HA 0.260 4.810 4.550 -0.000 0.000 0.332 157 Y C -0.455 175.407 175.900 -0.063 0.000 1.037 157 Y CA -0.838 57.252 58.100 -0.018 0.000 1.296 157 Y CB 1.556 40.014 38.460 -0.003 0.000 1.099 157 Y HN 0.370 nan 8.280 nan 0.000 0.496 158 M N 5.259 124.846 119.600 -0.022 0.000 2.069 158 M HA 0.487 4.967 4.480 -0.000 0.000 0.349 158 M C -1.564 174.647 176.300 -0.148 0.000 1.194 158 M CA -0.590 54.619 55.300 -0.151 0.000 1.081 158 M CB 0.369 32.858 32.600 -0.186 0.000 1.500 158 M HN 0.361 nan 8.290 nan 0.000 0.438 159 M N 6.015 125.513 119.600 -0.170 0.000 2.055 159 M HA 0.323 4.803 4.480 -0.000 0.000 0.346 159 M C -1.460 174.766 176.300 -0.123 0.000 1.074 159 M CA -0.264 54.988 55.300 -0.081 0.000 1.009 159 M CB -0.342 32.238 32.600 -0.032 0.000 1.423 159 M HN 0.498 nan 8.290 nan 0.000 0.410 160 Y N 1.105 121.407 120.300 0.004 0.000 2.487 160 Y HA 0.335 4.885 4.550 -0.000 0.000 0.337 160 Y C 1.006 176.893 175.900 -0.021 0.000 1.076 160 Y CA -0.487 57.608 58.100 -0.009 0.000 1.115 160 Y CB 1.394 39.853 38.460 -0.001 0.000 1.235 160 Y HN 0.717 nan 8.280 nan 0.000 0.468 161 Q N 0.778 120.689 119.800 0.184 0.000 2.453 161 Q HA -0.250 4.090 4.340 -0.000 0.000 0.294 161 Q C 0.594 176.595 176.000 0.001 0.000 1.295 161 Q CA 0.739 56.580 55.803 0.062 0.000 0.853 161 Q CB -0.550 28.220 28.738 0.053 0.000 1.193 161 Q HN 0.759 nan 8.270 nan 0.000 0.461 162 Q N -1.031 118.733 119.800 -0.060 0.000 2.089 162 Q HA 0.248 4.588 4.340 -0.000 0.000 0.195 162 Q C 1.256 176.981 176.000 -0.458 0.000 0.963 162 Q CA 1.470 57.147 55.803 -0.211 0.000 0.834 162 Q CB 0.212 28.830 28.738 -0.199 0.000 0.906 162 Q HN 0.679 nan 8.270 nan 0.000 0.452 166 A N 1.370 124.038 122.820 -0.254 0.000 2.206 166 A HA 0.471 4.791 4.320 -0.000 0.000 0.211 166 A C 2.203 179.777 177.584 -0.017 0.000 1.158 166 A CA 1.110 53.084 52.037 -0.106 0.000 0.761 166 A CB -1.341 17.493 19.000 -0.276 0.000 0.801 166 A HN 0.636 nan 8.150 nan 0.000 0.473 167 G N 0.016 108.801 108.800 -0.026 0.000 2.408 167 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 167 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 167 G C 1.444 176.341 174.900 -0.005 0.000 1.150 167 G CA 1.113 46.209 45.100 -0.007 0.000 0.776 167 G HN 0.583 nan 8.290 nan 0.000 0.542 168 G N 0.447 109.255 108.800 0.014 0.000 2.404 168 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 168 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 168 G C 1.853 176.754 174.900 0.002 0.000 1.174 168 G CA 1.726 46.821 45.100 -0.008 0.000 0.780 168 G HN 0.364 nan 8.290 nan 0.000 0.537 169 T N 1.311 115.913 114.554 0.079 0.000 2.720 169 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 169 T C 2.674 177.372 174.700 -0.003 0.000 1.037 169 T CA 1.995 64.136 62.100 0.068 0.000 1.144 169 T CB -0.543 68.440 68.868 0.193 0.000 0.864 169 T HN 0.349 nan 8.240 nan 0.000 0.444 170 V N 0.163 120.068 119.914 -0.016 0.000 2.515 170 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 170 V C 2.297 178.344 176.094 -0.077 0.000 1.058 170 V CA 1.298 63.568 62.300 -0.050 0.000 1.064 170 V CB -1.166 30.629 31.823 -0.047 0.000 0.675 170 V HN 0.405 nan 8.190 nan 0.000 0.461 171 L N 0.013 121.195 121.223 -0.070 0.000 2.056 171 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 171 L C 3.004 179.811 176.870 -0.105 0.000 1.078 171 L CA 2.204 56.992 54.840 -0.085 0.000 0.749 171 L CB -0.609 41.403 42.059 -0.078 0.000 0.901 171 L HN 0.313 nan 8.230 nan 0.000 0.433 172 R N 0.261 120.697 120.500 -0.106 0.000 2.096 172 R HA -0.246 4.093 4.340 -0.000 0.000 0.240 172 R C 2.308 178.526 176.300 -0.137 0.000 1.139 172 R CA 1.826 57.847 56.100 -0.131 0.000 0.952 172 R CB -0.326 29.896 30.300 -0.129 0.000 0.854 172 R HN 0.198 nan 8.270 nan 0.000 0.436 173 L N 0.487 121.631 121.223 -0.133 0.000 2.005 173 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 173 L C 2.303 179.038 176.870 -0.225 0.000 1.072 173 L CA 2.253 56.987 54.840 -0.178 0.000 0.744 173 L CB -0.846 41.107 42.059 -0.177 0.000 0.895 173 L HN 0.264 nan 8.230 nan 0.000 0.433 174 A N -0.648 122.051 122.820 -0.201 0.000 1.972 174 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 174 A C 2.419 179.888 177.584 -0.193 0.000 1.169 174 A CA 1.808 53.715 52.037 -0.217 0.000 0.635 174 A CB -0.644 18.257 19.000 -0.165 0.000 0.810 174 A HN 0.536 nan 8.150 nan 0.000 0.446 175 K N -0.283 120.025 120.400 -0.152 0.000 2.020 175 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 175 K C 1.297 177.815 176.600 -0.137 0.000 1.050 175 K CA 1.955 58.167 56.287 -0.126 0.000 0.929 175 K CB -0.235 32.200 32.500 -0.109 0.000 0.714 175 K HN 0.382 nan 8.250 nan 0.000 0.443 176 D N 0.672 120.980 120.400 -0.153 0.000 2.144 176 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 176 D C 2.030 178.226 176.300 -0.173 0.000 0.978 176 D CA 0.846 54.762 54.000 -0.140 0.000 0.833 176 D CB -0.062 40.661 40.800 -0.128 0.000 0.961 176 D HN 0.260 nan 8.370 nan 0.000 0.470 177 L N 0.652 121.720 121.223 -0.259 0.000 2.017 177 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 177 L C 2.546 179.196 176.870 -0.366 0.000 1.073 177 L CA 1.286 55.898 54.840 -0.381 0.000 0.745 177 L CB -0.486 41.231 42.059 -0.571 0.000 0.894 177 L HN -0.015 nan 8.230 nan 0.000 0.432 178 A N -0.242 122.414 122.820 -0.273 0.000 1.897 178 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 178 A C 2.148 179.663 177.584 -0.114 0.000 1.181 178 A CA 1.304 53.227 52.037 -0.190 0.000 0.620 178 A CB -0.344 18.570 19.000 -0.144 0.000 0.821 178 A HN 0.410 nan 8.150 nan 0.000 0.443 179 E N -0.761 119.379 120.200 -0.100 0.000 2.208 179 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 179 E C 1.294 177.866 176.600 -0.046 0.000 0.988 179 E CA 0.935 57.300 56.400 -0.059 0.000 0.828 179 E CB -0.062 29.607 29.700 -0.052 0.000 0.763 179 E HN 0.604 nan 8.360 nan 0.000 0.478 180 N N 0.403 119.067 118.700 -0.060 0.000 2.280 180 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 180 N C -0.901 174.603 175.510 -0.011 0.000 1.109 180 N CA 0.131 53.162 53.050 -0.031 0.000 0.855 180 N CB 0.522 38.990 38.487 -0.031 0.000 0.974 180 N HN -0.056 nan 8.380 nan 0.000 0.482 181 N N 0.818 119.507 118.700 -0.019 0.000 2.549 181 N HA 0.040 4.780 4.740 -0.000 0.000 0.281 181 N C -1.372 174.154 175.510 0.027 0.000 1.084 181 N CA -0.437 52.626 53.050 0.021 0.000 0.862 181 N CB 1.781 40.300 38.487 0.052 0.000 1.333 181 N HN 0.129 nan 8.380 nan 0.000 0.523 182 K N 0.502 120.923 120.400 0.035 0.000 2.491 182 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 182 K C 1.156 177.791 176.600 0.058 0.000 1.026 182 K CA 1.348 57.658 56.287 0.038 0.000 1.070 182 K CB 0.058 32.579 32.500 0.035 0.000 0.887 182 K HN 0.750 nan 8.250 nan 0.000 0.481 183 G N 2.125 110.961 108.800 0.059 0.000 2.212 183 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.266 183 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.266 183 G C 0.202 175.165 174.900 0.105 0.000 0.978 183 G CA 0.244 45.394 45.100 0.083 0.000 0.632 183 G HN 0.960 nan 8.290 nan 0.000 0.537 184 A N 0.318 123.192 122.820 0.090 0.000 2.511 184 A HA 0.606 4.926 4.320 -0.000 0.000 0.242 184 A C 0.680 178.297 177.584 0.054 0.000 1.069 184 A CA 0.437 52.541 52.037 0.112 0.000 0.763 184 A CB 0.268 19.268 19.000 -0.000 0.000 1.001 184 A HN 0.390 nan 8.150 nan 0.000 0.498 185 R N 2.027 122.576 120.500 0.081 0.000 2.451 185 R HA 0.431 4.771 4.340 -0.000 0.000 0.307 185 R C -1.522 174.740 176.300 -0.064 0.000 0.965 185 R CA -0.559 55.513 56.100 -0.047 0.000 0.865 185 R CB 1.487 31.756 30.300 -0.051 0.000 1.174 185 R HN 0.448 nan 8.270 nan 0.000 0.455 186 V N 4.522 124.347 119.914 -0.149 0.000 2.394 186 V HA 0.299 4.419 4.120 -0.000 0.000 0.282 186 V C 0.043 176.040 176.094 -0.162 0.000 1.031 186 V CA -0.948 61.291 62.300 -0.102 0.000 0.881 186 V CB 1.536 33.272 31.823 -0.145 0.000 0.982 186 V HN 0.471 nan 8.190 nan 0.000 0.451 187 L N 7.135 128.295 121.223 -0.105 0.000 2.292 187 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 187 L C -0.318 176.504 176.870 -0.080 0.000 1.065 187 L CA 0.315 55.080 54.840 -0.126 0.000 0.806 187 L CB 1.450 43.456 42.059 -0.088 0.000 1.175 187 L HN 0.444 nan 8.230 nan 0.000 0.431 188 V N 6.060 125.918 119.914 -0.094 0.000 2.409 188 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 188 V C -0.506 175.552 176.094 -0.061 0.000 1.020 188 V CA -0.642 61.616 62.300 -0.071 0.000 0.848 188 V CB 1.724 33.498 31.823 -0.082 0.000 0.990 188 V HN 0.539 nan 8.190 nan 0.000 0.430 189 V N 3.911 123.798 119.914 -0.046 0.000 2.407 189 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 189 V C -0.289 175.787 176.094 -0.030 0.000 1.018 189 V CA -0.433 61.844 62.300 -0.039 0.000 0.842 189 V CB 1.721 33.521 31.823 -0.037 0.000 0.996 189 V HN 0.963 nan 8.190 nan 0.000 0.426 190 C N 3.702 122.995 119.300 -0.013 0.000 2.303 190 C HA 0.766 5.226 4.460 -0.000 0.000 0.326 190 C C 0.571 175.578 174.990 0.029 0.000 1.285 190 C CA -0.342 58.678 59.018 0.003 0.000 1.675 190 C CB 0.710 28.461 27.740 0.019 0.000 2.289 190 C HN 0.875 nan 8.230 nan 0.000 0.512 191 S N 3.067 118.779 115.700 0.020 0.000 2.677 191 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 191 S C -1.381 173.237 174.600 0.031 0.000 1.159 191 S CA -0.336 57.886 58.200 0.035 0.000 1.001 191 S CB 0.650 63.862 63.200 0.020 0.000 1.032 191 S HN 0.748 nan 8.310 nan 0.000 0.487 192 E N 3.029 123.254 120.200 0.043 0.000 2.241 192 E HA 0.466 4.816 4.350 -0.000 0.000 0.263 192 E C -1.303 175.323 176.600 0.043 0.000 0.882 192 E CA -0.572 55.851 56.400 0.038 0.000 0.769 192 E CB 2.050 31.782 29.700 0.054 0.000 1.185 192 E HN 0.448 nan 8.360 nan 0.000 0.415 193 V N 2.085 122.012 119.914 0.022 0.000 2.531 193 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 193 V C 1.117 177.230 176.094 0.032 0.000 1.034 193 V CA -0.680 61.633 62.300 0.022 0.000 0.865 193 V CB 1.675 33.462 31.823 -0.060 0.000 0.995 193 V HN 0.800 nan 8.190 nan 0.000 0.424 194 T N 0.322 114.925 114.554 0.082 0.000 3.252 194 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 194 T C 1.577 176.355 174.700 0.129 0.000 1.123 194 T CA 0.662 62.818 62.100 0.092 0.000 1.006 194 T CB 0.173 69.137 68.868 0.160 0.000 0.992 194 T HN 0.752 nan 8.240 nan 0.000 0.547 195 A N 1.272 124.152 122.820 0.101 0.000 2.019 195 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 195 A C 2.315 179.951 177.584 0.087 0.000 1.164 195 A CA 1.192 53.297 52.037 0.113 0.000 0.644 195 A CB -0.699 18.344 19.000 0.072 0.000 0.805 195 A HN 0.508 nan 8.150 nan 0.000 0.449 196 V N -0.093 119.843 119.914 0.037 0.000 2.951 196 V HA -0.096 4.024 4.120 -0.000 0.000 0.255 196 V C 2.421 178.527 176.094 0.020 0.000 1.088 196 V CA 1.953 64.263 62.300 0.017 0.000 1.109 196 V CB -0.965 30.847 31.823 -0.018 0.000 0.724 196 V HN 0.771 nan 8.190 nan 0.000 0.471 197 T N -3.162 111.406 114.554 0.024 0.000 3.015 197 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 197 T C 0.544 175.286 174.700 0.070 0.000 1.057 197 T CA -0.265 61.825 62.100 -0.015 0.000 1.066 197 T CB -0.295 68.477 68.868 -0.161 0.000 0.959 197 T HN 0.201 nan 8.240 nan 0.000 0.488 198 F N 4.827 124.794 119.950 0.027 0.000 2.608 198 F HA 0.337 4.864 4.527 -0.000 0.000 0.380 198 F C 0.639 176.485 175.800 0.077 0.000 1.083 198 F CA -0.485 57.575 58.000 0.099 0.000 1.266 198 F CB 0.409 39.499 39.000 0.151 0.000 1.076 198 F HN 0.308 nan 8.300 nan 0.000 0.574 199 R N 4.122 124.418 120.500 -0.340 0.000 2.716 199 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 199 R C -0.555 175.562 176.300 -0.304 0.000 1.028 199 R CA -0.855 55.126 56.100 -0.199 0.000 0.883 199 R CB 0.397 30.625 30.300 -0.119 0.000 1.250 199 R HN 0.799 nan 8.270 nan 0.000 0.465 200 G N 0.990 109.679 108.800 -0.184 0.000 2.667 200 G HA2 0.385 4.345 3.960 -0.000 0.000 0.250 200 G HA3 0.385 4.345 3.960 -0.000 0.000 0.250 200 G C -2.216 172.627 174.900 -0.096 0.000 1.212 200 G CA -1.039 43.898 45.100 -0.272 0.000 0.874 200 G HN 0.531 nan 8.290 nan 0.000 0.561 201 P HA 0.337 nan 4.420 nan 0.000 0.286 201 P C -0.804 176.351 177.300 -0.242 0.000 1.261 201 P CA -0.342 62.618 63.100 -0.233 0.000 0.821 201 P CB 1.924 33.312 31.700 -0.520 0.000 1.013 202 S N 0.812 116.345 115.700 -0.279 0.000 2.575 202 S HA 0.330 4.800 4.470 -0.000 0.000 0.278 202 S C 0.409 174.896 174.600 -0.188 0.000 1.139 202 S CA -0.605 57.378 58.200 -0.361 0.000 0.954 202 S CB 0.659 63.354 63.200 -0.841 0.000 1.054 202 S HN 0.409 nan 8.310 nan 0.000 0.483 203 D N 2.575 122.900 120.400 -0.124 0.000 2.348 203 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 203 D C 1.391 177.619 176.300 -0.120 0.000 0.970 203 D CA 1.324 55.281 54.000 -0.072 0.000 0.889 203 D CB -0.383 40.397 40.800 -0.034 0.000 0.912 203 D HN 0.565 nan 8.370 nan 0.000 0.524 204 T N -3.882 110.542 114.554 -0.216 0.000 3.086 204 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 204 T C -0.151 174.132 174.700 -0.696 0.000 1.074 204 T CA -0.333 61.541 62.100 -0.377 0.000 0.988 204 T CB -0.456 68.175 68.868 -0.394 0.000 0.988 204 T HN 0.212 nan 8.240 nan 0.000 0.530 205 H N 0.433 119.448 119.070 -0.093 0.000 2.448 205 H HA 0.466 5.022 4.556 -0.000 0.000 0.237 205 H C 0.611 175.948 175.328 0.015 0.000 1.391 205 H CA -0.498 55.538 56.048 -0.020 0.000 1.477 205 H CB 0.535 30.304 29.762 0.011 0.000 1.520 205 H HN 0.049 nan 8.280 nan 0.000 0.502 206 L N 0.618 121.891 121.223 0.084 0.000 2.395 206 L HA -0.087 4.253 4.340 -0.000 0.000 0.218 206 L C 1.745 178.710 176.870 0.158 0.000 1.130 206 L CA 0.710 55.617 54.840 0.111 0.000 0.826 206 L CB 0.025 42.131 42.059 0.079 0.000 0.941 206 L HN 0.623 nan 8.230 nan 0.000 0.451 207 D N -1.227 119.263 120.400 0.150 0.000 2.123 207 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 207 D C 2.142 178.597 176.300 0.259 0.000 0.976 207 D CA 1.359 55.453 54.000 0.156 0.000 0.831 207 D CB -0.386 40.442 40.800 0.046 0.000 0.974 207 D HN 0.075 nan 8.370 nan 0.000 0.469 208 S N -0.335 115.502 115.700 0.228 0.000 2.365 208 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 208 S C 1.897 176.667 174.600 0.284 0.000 1.039 208 S CA 1.013 59.388 58.200 0.291 0.000 1.033 208 S CB -0.531 62.832 63.200 0.271 0.000 0.887 208 S HN 0.250 nan 8.310 nan 0.000 0.447 209 L N 1.623 122.981 121.223 0.224 0.000 2.046 209 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 209 L C 2.336 179.381 176.870 0.293 0.000 1.077 209 L CA 1.567 56.519 54.840 0.187 0.000 0.747 209 L CB -0.846 41.326 42.059 0.188 0.000 0.896 209 L HN 0.220 nan 8.230 nan 0.000 0.432 210 V N 0.064 120.163 119.914 0.308 0.000 2.324 210 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 210 V C 2.629 178.884 176.094 0.269 0.000 1.060 210 V CA 1.898 64.372 62.300 0.291 0.000 1.042 210 V CB -1.652 30.349 31.823 0.296 0.000 0.650 210 V HN 0.655 nan 8.190 nan 0.000 0.450 211 G N -0.722 108.270 108.800 0.320 0.000 2.469 211 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 211 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 211 G C 1.413 176.422 174.900 0.183 0.000 1.150 211 G CA 0.802 45.977 45.100 0.125 0.000 0.763 211 G HN 0.514 nan 8.290 nan 0.000 0.561 212 Q N 0.297 120.188 119.800 0.153 0.000 2.291 212 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 212 Q C 2.756 178.924 176.000 0.280 0.000 0.970 212 Q CA 1.153 57.019 55.803 0.105 0.000 0.876 212 Q CB -0.404 28.180 28.738 -0.257 0.000 0.935 212 Q HN 0.521 nan 8.270 nan 0.000 0.455 213 A N 0.007 123.008 122.820 0.301 0.000 2.021 213 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 213 A C 2.001 179.546 177.584 -0.066 0.000 1.163 213 A CA 0.565 52.633 52.037 0.053 0.000 0.676 213 A CB -0.091 18.853 19.000 -0.093 0.000 0.818 213 A HN 0.272 nan 8.150 nan 0.000 0.453 214 L N -2.446 118.745 121.223 -0.053 0.000 2.388 214 L HA 0.284 4.624 4.340 -0.000 0.000 0.209 214 L C -0.034 176.674 176.870 -0.271 0.000 1.061 214 L CA -0.213 54.494 54.840 -0.221 0.000 0.834 214 L CB -0.067 41.766 42.059 -0.376 0.000 1.029 214 L HN 0.218 nan 8.230 nan 0.000 0.473 215 F N 0.512 120.401 119.950 -0.101 0.000 2.412 215 F HA 0.515 5.041 4.527 -0.000 0.000 0.348 215 F C 0.910 176.681 175.800 -0.048 0.000 1.102 215 F CA -0.302 57.650 58.000 -0.080 0.000 1.196 215 F CB 1.010 39.943 39.000 -0.111 0.000 1.144 215 F HN -0.174 nan 8.300 nan 0.000 0.541 216 G N 1.480 110.359 108.800 0.133 0.000 2.733 216 G HA2 0.524 4.484 3.960 -0.000 0.000 0.288 216 G HA3 0.524 4.484 3.960 -0.000 0.000 0.288 216 G C -1.909 173.059 174.900 0.113 0.000 1.373 216 G CA -0.800 44.356 45.100 0.093 0.000 0.895 216 G HN 0.377 nan 8.290 nan 0.000 0.479 217 D N -0.967 119.511 120.400 0.130 0.000 2.217 217 D HA 0.726 5.366 4.640 -0.000 0.000 0.248 217 D C 0.413 176.765 176.300 0.086 0.000 1.008 217 D CA 0.352 54.424 54.000 0.120 0.000 0.914 217 D CB 1.814 42.708 40.800 0.158 0.000 1.182 217 D HN 0.842 nan 8.370 nan 0.000 0.451 218 G N -1.134 107.705 108.800 0.064 0.000 2.377 218 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 218 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 218 G C -1.894 173.105 174.900 0.165 0.000 1.547 218 G CA -0.386 44.763 45.100 0.081 0.000 0.833 218 G HN 0.564 nan 8.290 nan 0.000 0.583 219 A N -0.571 122.399 122.820 0.251 0.000 2.435 219 A HA 1.090 5.410 4.320 -0.000 0.000 0.304 219 A C -0.078 177.587 177.584 0.135 0.000 1.064 219 A CA 0.044 52.185 52.037 0.174 0.000 0.727 219 A CB 1.803 20.843 19.000 0.068 0.000 1.284 219 A HN 2.494 nan 8.150 nan 0.000 0.415 220 A N 0.307 123.158 122.820 0.051 0.000 2.414 220 A HA 0.899 5.219 4.320 -0.000 0.000 0.306 220 A C -0.329 177.203 177.584 -0.087 0.000 1.054 220 A CA 0.055 52.013 52.037 -0.132 0.000 0.724 220 A CB 1.436 20.348 19.000 -0.147 0.000 1.267 220 A HN 2.417 nan 8.150 nan 0.000 0.418 221 A N 1.760 124.509 122.820 -0.119 0.000 2.386 221 A HA 0.831 5.151 4.320 -0.000 0.000 0.311 221 A C -0.934 176.589 177.584 -0.102 0.000 1.068 221 A CA -0.430 51.551 52.037 -0.093 0.000 0.743 221 A CB 0.878 19.829 19.000 -0.081 0.000 1.258 221 A HN 0.880 nan 8.150 nan 0.000 0.429 222 L N 2.054 123.216 121.223 -0.102 0.000 2.333 222 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 222 L C -0.927 175.837 176.870 -0.177 0.000 1.014 222 L CA -0.885 53.885 54.840 -0.117 0.000 0.820 222 L CB 1.890 43.891 42.059 -0.097 0.000 1.352 222 L HN 0.463 nan 8.230 nan 0.000 0.421 223 I N 2.539 122.963 120.570 -0.243 0.000 2.362 223 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 223 I C -0.384 175.535 176.117 -0.330 0.000 0.994 223 I CA -0.461 60.582 61.300 -0.428 0.000 1.158 223 I CB 1.853 39.357 38.000 -0.825 0.000 1.315 223 I HN 0.186 nan 8.210 nan 0.000 0.451 224 V N 5.283 125.025 119.914 -0.286 0.000 2.540 224 V HA 0.940 5.060 4.120 -0.000 0.000 0.302 224 V C 0.306 176.291 176.094 -0.182 0.000 1.035 224 V CA -0.379 61.807 62.300 -0.190 0.000 0.873 224 V CB 1.954 33.688 31.823 -0.148 0.000 0.992 224 V HN 0.962 nan 8.190 nan 0.000 0.428 225 G N 2.233 110.962 108.800 -0.119 0.000 2.673 225 G HA2 0.574 4.534 3.960 -0.000 0.000 0.292 225 G HA3 0.574 4.534 3.960 -0.000 0.000 0.292 225 G C -1.189 173.689 174.900 -0.036 0.000 1.450 225 G CA -0.449 44.604 45.100 -0.079 0.000 0.837 225 G HN 0.570 nan 8.290 nan 0.000 0.505 226 S N 0.030 115.715 115.700 -0.024 0.000 2.687 226 S HA 0.547 5.017 4.470 -0.000 0.000 0.283 226 S C -0.462 174.148 174.600 0.015 0.000 1.170 226 S CA -0.300 57.895 58.200 -0.007 0.000 1.008 226 S CB 1.028 64.219 63.200 -0.014 0.000 1.026 226 S HN 0.698 nan 8.310 nan 0.000 0.541 227 D N 0.903 121.313 120.400 0.018 0.000 2.746 227 D HA -0.093 4.547 4.640 -0.000 0.000 0.241 227 D C -2.553 173.770 176.300 0.039 0.000 1.140 227 D CA 0.166 54.182 54.000 0.025 0.000 0.707 227 D CB -1.594 39.221 40.800 0.026 0.000 1.034 227 D HN 0.241 nan 8.370 nan 0.000 0.423 228 P HA 0.082 nan 4.420 nan 0.000 0.269 228 P C 0.189 177.518 177.300 0.048 0.000 1.209 228 P CA -0.510 62.627 63.100 0.061 0.000 0.776 228 P CB 0.717 32.448 31.700 0.052 0.000 0.876 229 V N 5.476 125.423 119.914 0.055 0.000 2.415 229 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 229 V C -1.873 174.232 176.094 0.018 0.000 1.042 229 V CA -1.352 60.965 62.300 0.030 0.000 1.000 229 V CB 0.009 31.846 31.823 0.023 0.000 1.015 229 V HN 0.569 nan 8.190 nan 0.000 0.478 230 P HA 0.058 nan 4.420 nan 0.000 0.262 230 P C 0.499 177.796 177.300 -0.005 0.000 1.182 230 P CA 0.396 63.497 63.100 0.001 0.000 0.761 230 P CB 0.169 31.869 31.700 -0.001 0.000 0.795 231 E N 0.307 120.502 120.200 -0.008 0.000 3.801 231 E HA -0.250 4.100 4.350 -0.000 0.000 0.319 231 E C 0.408 176.996 176.600 -0.020 0.000 0.784 231 E CA 0.588 56.979 56.400 -0.015 0.000 1.183 231 E CB -1.753 27.938 29.700 -0.016 0.000 1.601 231 E HN 0.354 nan 8.360 nan 0.000 0.441 232 I N -0.042 120.517 120.570 -0.018 0.000 3.739 232 I HA 0.105 4.275 4.170 -0.000 0.000 0.272 232 I C 0.704 176.804 176.117 -0.029 0.000 1.167 232 I CA 0.397 61.675 61.300 -0.036 0.000 1.386 232 I CB 0.408 38.382 38.000 -0.043 0.000 1.490 232 I HN -0.021 nan 8.210 nan 0.000 0.452 233 E N 2.087 122.296 120.200 0.014 0.000 2.248 233 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 233 E C -0.318 176.319 176.600 0.062 0.000 1.008 233 E CA -0.633 55.816 56.400 0.082 0.000 0.856 233 E CB 1.647 31.448 29.700 0.168 0.000 1.120 233 E HN -0.026 nan 8.360 nan 0.000 0.397 234 K N 3.139 123.583 120.400 0.074 0.000 2.621 234 K HA 0.322 4.642 4.320 -0.000 0.000 0.233 234 K C -2.788 173.813 176.600 0.001 0.000 0.972 234 K CA -2.014 54.284 56.287 0.019 0.000 0.988 234 K CB 1.030 33.532 32.500 0.003 0.000 1.187 234 K HN 0.102 nan 8.250 nan 0.000 0.471 235 P HA -0.031 nan 4.420 nan 0.000 0.264 235 P C -0.152 177.083 177.300 -0.108 0.000 1.179 235 P CA 0.150 63.225 63.100 -0.042 0.000 0.763 235 P CB 0.641 32.318 31.700 -0.039 0.000 0.806 236 I N 0.267 120.752 120.570 -0.142 0.000 3.570 236 I HA 0.195 4.365 4.170 -0.000 0.000 0.270 236 I C 0.197 175.976 176.117 -0.563 0.000 1.162 236 I CA 0.522 61.621 61.300 -0.335 0.000 1.413 236 I CB 0.158 38.004 38.000 -0.257 0.000 1.437 236 I HN 0.158 nan 8.210 nan 0.000 0.457 237 F N 0.653 120.583 119.950 -0.033 0.000 2.599 237 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 237 F C -0.401 175.396 175.800 -0.005 0.000 1.076 237 F CA -0.863 57.132 58.000 -0.008 0.000 0.937 237 F CB 1.645 40.665 39.000 0.033 0.000 1.282 237 F HN -0.191 nan 8.300 nan 0.000 0.460 238 E N 2.257 122.588 120.200 0.219 0.000 2.183 238 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 238 E C -0.968 175.703 176.600 0.118 0.000 0.919 238 E CA -0.810 55.657 56.400 0.112 0.000 0.781 238 E CB 2.233 31.964 29.700 0.052 0.000 1.140 238 E HN 0.477 nan 8.360 nan 0.000 0.402 239 M N 2.283 121.928 119.600 0.075 0.000 2.277 239 M HA 0.180 4.660 4.480 -0.000 0.000 0.350 239 M C 0.319 176.673 176.300 0.090 0.000 1.180 239 M CA -0.175 55.163 55.300 0.063 0.000 1.103 239 M CB 1.449 34.054 32.600 0.008 0.000 1.577 239 M HN 0.393 nan 8.290 nan 0.000 0.459 240 V N 1.627 121.624 119.914 0.137 0.000 3.250 240 V HA 0.227 4.347 4.120 -0.000 0.000 0.240 240 V C -0.648 175.575 176.094 0.214 0.000 1.275 240 V CA 0.157 62.571 62.300 0.191 0.000 1.206 240 V CB 0.669 32.688 31.823 0.327 0.000 0.976 240 V HN 0.904 nan 8.190 nan 0.000 0.467 241 W N 0.356 121.612 121.300 -0.073 0.000 3.479 241 W HA 0.559 5.219 4.660 -0.000 0.000 0.304 241 W C -0.868 175.561 176.519 -0.149 0.000 1.243 241 W CA 0.030 57.303 57.345 -0.121 0.000 1.202 241 W CB 1.570 30.922 29.460 -0.180 0.000 1.346 241 W HN 0.053 nan 8.180 nan 0.000 0.539 242 T N 1.556 115.697 114.554 -0.688 0.000 2.883 242 T HA 0.935 5.284 4.350 -0.000 0.000 0.296 242 T C -0.954 173.040 174.700 -1.175 0.000 1.117 242 T CA -0.443 61.255 62.100 -0.670 0.000 1.006 242 T CB 1.723 70.358 68.868 -0.388 0.000 1.191 242 T HN 1.330 nan 8.240 nan 0.000 0.508 243 A N 0.889 123.279 122.820 -0.717 0.000 2.594 243 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 243 A C -1.374 176.061 177.584 -0.249 0.000 1.071 243 A CA -0.843 50.871 52.037 -0.538 0.000 0.685 243 A CB 2.023 20.745 19.000 -0.464 0.000 1.285 243 A HN 0.999 nan 8.150 nan 0.000 0.405 244 Q N 0.487 120.171 119.800 -0.193 0.000 2.305 244 Q HA 0.685 5.025 4.340 -0.000 0.000 0.271 244 Q C -1.261 174.674 176.000 -0.109 0.000 1.046 244 Q CA -0.314 55.398 55.803 -0.153 0.000 0.798 244 Q CB 2.322 30.948 28.738 -0.185 0.000 1.286 244 Q HN 0.899 nan 8.270 nan 0.000 0.435 245 T N 2.720 117.225 114.554 -0.083 0.000 2.841 245 T HA 0.642 4.992 4.350 -0.000 0.000 0.296 245 T C -1.355 173.309 174.700 -0.059 0.000 1.166 245 T CA -0.484 61.585 62.100 -0.051 0.000 1.007 245 T CB 1.105 69.972 68.868 -0.001 0.000 1.253 245 T HN 0.547 nan 8.240 nan 0.000 0.511 246 I N 2.492 123.040 120.570 -0.037 0.000 2.389 246 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 246 I C 0.507 176.621 176.117 -0.005 0.000 0.999 246 I CA -1.052 60.232 61.300 -0.028 0.000 1.129 246 I CB 1.617 39.602 38.000 -0.024 0.000 1.288 246 I HN 0.757 nan 8.210 nan 0.000 0.444 247 A N 9.072 131.894 122.820 0.004 0.000 2.425 247 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 247 A C -2.244 175.343 177.584 0.004 0.000 1.084 247 A CA -1.108 50.932 52.037 0.006 0.000 0.781 247 A CB -0.363 18.639 19.000 0.004 0.000 1.019 247 A HN 0.443 nan 8.150 nan 0.000 0.490 248 P HA 0.074 nan 4.420 nan 0.000 0.270 248 P C -0.634 176.667 177.300 0.002 0.000 1.223 248 P CA 0.163 63.265 63.100 0.003 0.000 0.785 248 P CB 0.339 32.041 31.700 0.004 0.000 0.923 249 D N -0.423 119.979 120.400 0.004 0.000 2.837 249 D HA -0.126 4.514 4.640 -0.000 0.000 0.230 249 D C 0.262 176.564 176.300 0.005 0.000 1.152 249 D CA 1.472 55.474 54.000 0.003 0.000 0.736 249 D CB -1.792 39.008 40.800 0.000 0.000 1.084 249 D HN 0.576 nan 8.370 nan 0.000 0.429 250 S N -1.470 114.235 115.700 0.008 0.000 2.846 250 S HA 0.161 4.631 4.470 -0.000 0.000 0.249 250 S C 0.216 174.827 174.600 0.018 0.000 1.028 250 S CA -0.600 57.608 58.200 0.013 0.000 1.043 250 S CB 1.007 64.216 63.200 0.015 0.000 0.990 250 S HN 0.252 nan 8.310 nan 0.000 0.564 251 E N 1.531 121.740 120.200 0.016 0.000 2.493 251 E HA 0.377 4.727 4.350 -0.000 0.000 0.255 251 E C 1.211 177.822 176.600 0.019 0.000 0.999 251 E CA 1.106 57.518 56.400 0.019 0.000 0.934 251 E CB -0.320 29.389 29.700 0.015 0.000 0.940 251 E HN 0.650 nan 8.360 nan 0.000 0.473 252 G N 3.003 111.817 108.800 0.024 0.000 2.148 252 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 252 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 252 G C 0.886 175.794 174.900 0.013 0.000 0.981 252 G CA 0.573 45.683 45.100 0.018 0.000 0.670 252 G HN 0.762 nan 8.290 nan 0.000 0.528 253 A N -0.650 122.183 122.820 0.022 0.000 1.883 253 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 253 A C 1.215 178.806 177.584 0.011 0.000 1.186 253 A CA 1.617 53.666 52.037 0.020 0.000 0.624 253 A CB -0.049 18.970 19.000 0.032 0.000 0.822 253 A HN 1.022 nan 8.150 nan 0.000 0.444 254 I N 0.398 120.986 120.570 0.030 0.000 2.439 254 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 254 I C -1.754 174.363 176.117 -0.000 0.000 1.021 254 I CA -0.669 60.636 61.300 0.009 0.000 1.091 254 I CB 1.988 40.063 38.000 0.125 0.000 1.242 254 I HN 0.028 nan 8.210 nan 0.000 0.439 255 D N 6.891 127.250 120.400 -0.069 0.000 2.619 255 D HA 0.724 5.364 4.640 -0.000 0.000 0.241 255 D C -0.929 175.274 176.300 -0.162 0.000 1.087 255 D CA -0.333 53.598 54.000 -0.115 0.000 0.851 255 D CB 2.972 43.654 40.800 -0.195 0.000 1.474 255 D HN 0.145 nan 8.370 nan 0.000 0.478 256 L N 2.480 123.577 121.223 -0.211 0.000 2.438 256 L HA 0.323 4.663 4.340 -0.000 0.000 0.270 256 L C -0.815 175.935 176.870 -0.200 0.000 0.972 256 L CA -0.606 54.152 54.840 -0.137 0.000 0.831 256 L CB 1.794 43.864 42.059 0.018 0.000 1.273 256 L HN 0.284 nan 8.230 nan 0.000 0.405 257 H N 3.221 122.363 119.070 0.120 0.000 2.495 257 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 257 H C -0.895 174.451 175.328 0.031 0.000 1.113 257 H CA -0.916 55.168 56.048 0.061 0.000 1.195 257 H CB 2.736 32.531 29.762 0.054 0.000 1.521 257 H HN 0.325 nan 8.280 nan 0.000 0.509 258 L N 4.610 125.910 121.223 0.129 0.000 2.283 258 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 258 L C -0.102 176.791 176.870 0.039 0.000 1.073 258 L CA -0.045 54.827 54.840 0.052 0.000 0.822 258 L CB -0.299 41.768 42.059 0.013 0.000 1.186 258 L HN 0.474 nan 8.230 nan 0.000 0.436 259 R N 3.065 123.580 120.500 0.025 0.000 2.950 259 R HA 0.333 4.673 4.340 -0.000 0.000 0.253 259 R C 0.729 177.023 176.300 -0.011 0.000 1.168 259 R CA -0.759 55.345 56.100 0.007 0.000 1.014 259 R CB 0.447 30.755 30.300 0.014 0.000 1.228 259 R HN 0.531 nan 8.270 nan 0.000 0.487 260 E N 0.744 120.934 120.200 -0.017 0.000 2.267 260 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 260 E C 0.855 177.440 176.600 -0.024 0.000 0.998 260 E CA 1.619 58.007 56.400 -0.020 0.000 0.830 260 E CB 0.092 29.781 29.700 -0.019 0.000 0.751 260 E HN 0.558 nan 8.360 nan 0.000 0.491 261 A N 0.570 123.370 122.820 -0.034 0.000 2.415 261 A HA 0.457 4.777 4.320 -0.000 0.000 0.248 261 A C 0.816 178.370 177.584 -0.049 0.000 1.299 261 A CA 0.555 52.560 52.037 -0.052 0.000 0.899 261 A CB -0.107 18.838 19.000 -0.092 0.000 0.997 261 A HN 0.260 nan 8.150 nan 0.000 0.506 262 G N -1.010 107.773 108.800 -0.028 0.000 2.582 262 G HA2 0.056 4.016 3.960 -0.000 0.000 0.222 262 G HA3 0.056 4.016 3.960 -0.000 0.000 0.222 262 G C -0.621 174.269 174.900 -0.017 0.000 1.311 262 G CA -0.285 44.803 45.100 -0.019 0.000 0.915 262 G HN 1.050 nan 8.290 nan 0.000 0.528 263 L N 1.829 123.041 121.223 -0.018 0.000 2.261 263 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 263 L C 1.421 178.276 176.870 -0.025 0.000 1.059 263 L CA 0.565 55.397 54.840 -0.013 0.000 0.816 263 L CB 0.511 42.550 42.059 -0.033 0.000 1.191 263 L HN 1.180 nan 8.230 nan 0.000 0.431 264 T N 1.809 116.362 114.554 -0.002 0.000 2.913 264 T HA 0.493 4.843 4.350 -0.000 0.000 0.287 264 T C -0.457 174.203 174.700 -0.067 0.000 1.008 264 T CA -0.498 61.563 62.100 -0.065 0.000 1.067 264 T CB 1.050 69.915 68.868 -0.004 0.000 0.996 264 T HN 0.377 nan 8.240 nan 0.000 0.513 265 F N 2.328 122.052 119.950 -0.377 0.000 2.518 265 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 265 F C -0.770 174.790 175.800 -0.400 0.000 1.129 265 F CA -0.860 56.973 58.000 -0.278 0.000 0.920 265 F CB 1.341 40.240 39.000 -0.169 0.000 1.160 265 F HN 0.726 nan 8.300 nan 0.000 0.440 266 H N 7.004 125.705 119.070 -0.615 0.000 2.717 266 H HA 0.533 5.089 4.556 -0.000 0.000 0.366 266 H C -1.267 173.736 175.328 -0.543 0.000 1.132 266 H CA -0.919 54.865 56.048 -0.440 0.000 1.180 266 H CB 2.706 32.349 29.762 -0.198 0.000 1.678 266 H HN 0.571 nan 8.280 nan 0.000 0.537 267 L N 3.925 125.005 121.223 -0.239 0.000 2.415 267 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 267 L C 0.661 177.513 176.870 -0.031 0.000 0.984 267 L CA -0.214 54.533 54.840 -0.155 0.000 0.853 267 L CB 1.498 43.485 42.059 -0.120 0.000 1.215 267 L HN 0.495 nan 8.230 nan 0.000 0.419 268 L N 1.598 122.814 121.223 -0.012 0.000 2.664 268 L HA 0.318 4.658 4.340 -0.000 0.000 0.233 268 L C 0.479 177.355 176.870 0.009 0.000 1.113 268 L CA 0.245 55.090 54.840 0.009 0.000 0.896 268 L CB 0.039 42.105 42.059 0.011 0.000 1.163 268 L HN 0.538 nan 8.230 nan 0.000 0.497 269 K N -0.380 120.025 120.400 0.008 0.000 2.439 269 K HA 0.256 4.576 4.320 -0.000 0.000 0.260 269 K C -1.098 175.508 176.600 0.010 0.000 1.032 269 K CA -0.951 55.341 56.287 0.008 0.000 0.882 269 K CB 1.738 34.242 32.500 0.007 0.000 1.420 269 K HN -0.315 nan 8.250 nan 0.000 0.455 270 D N 1.867 122.270 120.400 0.004 0.000 2.435 270 D HA 0.068 4.708 4.640 -0.000 0.000 0.230 270 D C 0.777 177.072 176.300 -0.008 0.000 1.215 270 D CA 0.006 54.006 54.000 -0.000 0.000 0.947 270 D CB 0.473 41.269 40.800 -0.007 0.000 1.048 270 D HN 0.272 nan 8.370 nan 0.000 0.512 271 V N 5.604 125.520 119.914 0.003 0.000 2.255 271 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 271 V C -0.630 175.427 176.094 -0.061 0.000 1.051 271 V CA 1.599 63.896 62.300 -0.006 0.000 1.018 271 V CB -1.246 30.604 31.823 0.045 0.000 0.641 271 V HN 0.503 nan 8.190 nan 0.000 0.445 272 P HA -0.145 nan 4.420 nan 0.000 0.216 272 P C 1.683 178.923 177.300 -0.100 0.000 1.153 272 P CA 1.998 65.043 63.100 -0.093 0.000 0.858 272 P CB -0.342 31.324 31.700 -0.057 0.000 0.789 273 G N -0.615 108.146 108.800 -0.066 0.000 2.402 273 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 273 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 273 G C 1.520 176.379 174.900 -0.068 0.000 1.162 273 G CA 0.473 45.538 45.100 -0.059 0.000 0.777 273 G HN 0.228 nan 8.290 nan 0.000 0.539 274 I N 0.357 120.887 120.570 -0.066 0.000 2.226 274 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 274 I C 2.756 178.808 176.117 -0.109 0.000 1.100 274 I CA 0.462 61.723 61.300 -0.065 0.000 1.374 274 I CB -0.211 37.764 38.000 -0.041 0.000 1.057 274 I HN 0.017 nan 8.210 nan 0.000 0.413 275 V N 0.786 120.590 119.914 -0.183 0.000 2.295 275 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 275 V C 2.674 178.617 176.094 -0.250 0.000 1.049 275 V CA 2.238 64.348 62.300 -0.317 0.000 1.024 275 V CB -0.781 30.648 31.823 -0.656 0.000 0.648 275 V HN 0.621 nan 8.190 nan 0.000 0.447 276 S N -0.174 115.409 115.700 -0.195 0.000 2.382 276 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 276 S C 1.965 176.510 174.600 -0.091 0.000 1.027 276 S CA 1.509 59.628 58.200 -0.136 0.000 0.991 276 S CB -0.448 62.687 63.200 -0.109 0.000 0.823 276 S HN 0.590 nan 8.310 nan 0.000 0.469 277 K N 1.027 121.381 120.400 -0.076 0.000 2.211 277 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 277 K C 1.314 177.890 176.600 -0.040 0.000 1.050 277 K CA 0.986 57.245 56.287 -0.047 0.000 0.945 277 K CB -0.094 32.384 32.500 -0.037 0.000 0.732 277 K HN 0.437 nan 8.250 nan 0.000 0.451 278 N N 0.208 118.874 118.700 -0.057 0.000 2.205 278 N HA 0.005 4.744 4.740 -0.000 0.000 0.201 278 N C 1.295 176.776 175.510 -0.050 0.000 1.128 278 N CA 0.168 53.195 53.050 -0.038 0.000 0.867 278 N CB 0.502 38.970 38.487 -0.032 0.000 0.996 278 N HN 0.058 nan 8.380 nan 0.000 0.503 279 I N 1.340 121.853 120.570 -0.095 0.000 2.493 279 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 279 I C 1.879 177.953 176.117 -0.072 0.000 1.160 279 I CA 1.355 62.571 61.300 -0.141 0.000 1.445 279 I CB -0.108 37.782 38.000 -0.184 0.000 1.086 279 I HN -0.039 nan 8.210 nan 0.000 0.433 280 T N 0.292 114.827 114.554 -0.032 0.000 2.777 280 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 280 T C 1.924 176.636 174.700 0.020 0.000 1.040 280 T CA 1.648 63.743 62.100 -0.008 0.000 1.141 280 T CB -0.214 68.680 68.868 0.043 0.000 0.868 280 T HN 0.351 nan 8.240 nan 0.000 0.444 281 K N 1.177 121.594 120.400 0.029 0.000 2.063 281 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 281 K C 2.439 179.081 176.600 0.070 0.000 1.048 281 K CA 1.287 57.603 56.287 0.047 0.000 0.928 281 K CB -0.321 32.203 32.500 0.040 0.000 0.713 281 K HN 0.270 nan 8.250 nan 0.000 0.442 282 A N 1.249 124.119 122.820 0.084 0.000 1.902 282 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 282 A C 2.127 179.822 177.584 0.186 0.000 1.181 282 A CA 1.318 53.461 52.037 0.175 0.000 0.623 282 A CB -0.600 18.546 19.000 0.244 0.000 0.818 282 A HN 0.338 nan 8.150 nan 0.000 0.443 283 L N -0.199 121.098 121.223 0.124 0.000 2.083 283 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 283 L C 2.719 179.669 176.870 0.133 0.000 1.083 283 L CA 1.491 56.381 54.840 0.084 0.000 0.752 283 L CB -0.484 41.318 42.059 -0.428 0.000 0.899 283 L HN 0.463 nan 8.230 nan 0.000 0.433 284 V N -1.689 118.286 119.914 0.102 0.000 2.453 284 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 284 V C 2.204 178.289 176.094 -0.015 0.000 1.048 284 V CA 1.957 64.325 62.300 0.113 0.000 1.049 284 V CB -0.372 31.519 31.823 0.113 0.000 0.672 284 V HN 0.576 nan 8.190 nan 0.000 0.457 285 E N 0.945 121.128 120.200 -0.028 0.000 2.077 285 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 285 E C 2.125 178.423 176.600 -0.504 0.000 0.989 285 E CA 1.753 58.091 56.400 -0.103 0.000 0.800 285 E CB -0.484 29.272 29.700 0.094 0.000 0.746 285 E HN 0.734 nan 8.360 nan 0.000 0.452 286 A N -0.312 122.141 122.820 -0.611 0.000 1.872 286 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 286 A C 1.710 178.612 177.584 -1.136 0.000 1.187 286 A CA 1.121 52.375 52.037 -1.305 0.000 0.614 286 A CB -0.461 17.939 19.000 -1.000 0.000 0.826 286 A HN 0.380 nan 8.150 nan 0.000 0.442 287 F N -1.230 118.495 119.950 -0.375 0.000 2.678 287 F HA 0.210 4.737 4.527 -0.000 0.000 0.291 287 F C 2.047 177.698 175.800 -0.249 0.000 1.123 287 F CA 0.604 58.426 58.000 -0.297 0.000 1.395 287 F CB 0.026 38.975 39.000 -0.086 0.000 1.121 287 F HN 0.172 nan 8.300 nan 0.000 0.592 288 E N 1.231 121.394 120.200 -0.061 0.000 2.085 288 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 288 E C -0.698 175.815 176.600 -0.145 0.000 0.994 288 E CA 1.600 57.956 56.400 -0.073 0.000 0.801 288 E CB -1.208 28.462 29.700 -0.051 0.000 0.743 288 E HN 0.151 nan 8.360 nan 0.000 0.453 289 P HA -0.093 nan 4.420 nan 0.000 0.225 289 P C 0.617 177.769 177.300 -0.246 0.000 1.148 289 P CA 0.979 63.937 63.100 -0.237 0.000 0.779 289 P CB 0.109 31.616 31.700 -0.321 0.000 0.780 290 L N -2.634 118.408 121.223 -0.302 0.000 2.592 290 L HA 0.276 4.616 4.340 -0.000 0.000 0.227 290 L C 1.363 178.102 176.870 -0.218 0.000 1.127 290 L CA 0.543 55.180 54.840 -0.338 0.000 0.884 290 L CB -0.736 40.981 42.059 -0.570 0.000 1.065 290 L HN 0.104 nan 8.230 nan 0.000 0.457 291 G N 1.984 110.698 108.800 -0.144 0.000 2.143 291 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 291 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 291 G C 0.023 174.872 174.900 -0.085 0.000 0.991 291 G CA 0.528 45.572 45.100 -0.094 0.000 0.689 291 G HN 0.385 nan 8.290 nan 0.000 0.522 292 I N -0.600 119.926 120.570 -0.075 0.000 2.404 292 I HA 0.798 4.968 4.170 -0.000 0.000 0.293 292 I C 0.713 176.763 176.117 -0.111 0.000 0.992 292 I CA 0.116 61.362 61.300 -0.091 0.000 1.149 292 I CB 2.101 40.032 38.000 -0.116 0.000 1.315 292 I HN 0.343 nan 8.210 nan 0.000 0.446 293 S N 2.294 117.847 115.700 -0.245 0.000 2.687 293 S HA 0.229 4.699 4.470 -0.000 0.000 0.247 293 S C 0.189 174.285 174.600 -0.840 0.000 1.050 293 S CA -0.195 57.717 58.200 -0.480 0.000 1.063 293 S CB -0.355 62.686 63.200 -0.264 0.000 1.039 293 S HN 0.744 nan 8.310 nan 0.000 0.580 294 D N 1.477 121.572 120.400 -0.508 0.000 2.393 294 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 294 D C -0.117 175.998 176.300 -0.308 0.000 1.192 294 D CA -0.600 53.177 54.000 -0.370 0.000 0.882 294 D CB 0.183 40.885 40.800 -0.163 0.000 1.038 294 D HN 0.224 nan 8.370 nan 0.000 0.499 295 Y N 2.162 122.481 120.300 0.032 0.000 2.578 295 Y HA 0.065 4.615 4.550 -0.000 0.000 0.297 295 Y C 1.763 177.802 175.900 0.232 0.000 1.176 295 Y CA -0.005 58.172 58.100 0.128 0.000 1.315 295 Y CB -0.344 38.274 38.460 0.263 0.000 1.031 295 Y HN 0.427 nan 8.280 nan 0.000 0.524 296 N N -0.664 118.151 118.700 0.191 0.000 2.422 296 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 296 N C 1.590 177.191 175.510 0.151 0.000 1.080 296 N CA 0.976 54.120 53.050 0.157 0.000 0.893 296 N CB 0.032 38.562 38.487 0.072 0.000 0.973 296 N HN 0.358 nan 8.380 nan 0.000 0.456 297 S N 0.241 116.005 115.700 0.106 0.000 2.593 297 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 297 S C 0.813 175.488 174.600 0.124 0.000 0.966 297 S CA -0.522 57.736 58.200 0.096 0.000 0.914 297 S CB -0.540 62.686 63.200 0.044 0.000 0.776 297 S HN 0.286 nan 8.310 nan 0.000 0.523 298 I N -1.454 119.191 120.570 0.125 0.000 2.797 298 I HA 0.791 4.961 4.170 -0.000 0.000 0.307 298 I C -0.355 175.872 176.117 0.183 0.000 1.033 298 I CA -1.858 59.471 61.300 0.049 0.000 1.071 298 I CB 1.348 39.170 38.000 -0.296 0.000 1.255 298 I HN 0.057 nan 8.210 nan 0.000 0.445 299 F N 0.891 120.931 119.950 0.149 0.000 2.371 299 F HA 0.694 5.221 4.527 -0.000 0.000 0.329 299 F C -1.142 174.744 175.800 0.143 0.000 1.107 299 F CA -0.851 57.273 58.000 0.207 0.000 1.137 299 F CB 0.330 39.435 39.000 0.176 0.000 1.214 299 F HN 0.434 nan 8.300 nan 0.000 0.536 300 W N 3.094 124.538 121.300 0.240 0.000 2.632 300 W HA 0.692 5.352 4.660 -0.000 0.000 0.328 300 W C -1.503 175.120 176.519 0.173 0.000 1.044 300 W CA -0.653 56.783 57.345 0.151 0.000 1.225 300 W CB 1.996 31.552 29.460 0.160 0.000 1.396 300 W HN 0.283 nan 8.180 nan 0.000 0.499 301 I N 3.535 124.282 120.570 0.296 0.000 2.468 301 I HA 0.593 4.763 4.170 -0.000 0.000 0.285 301 I C -0.232 176.060 176.117 0.292 0.000 1.039 301 I CA -0.624 60.815 61.300 0.232 0.000 1.074 301 I CB 1.462 39.512 38.000 0.083 0.000 1.228 301 I HN 0.416 nan 8.210 nan 0.000 0.436 302 A N 3.960 126.993 122.820 0.356 0.000 2.356 302 A HA 0.591 4.911 4.320 -0.000 0.000 0.310 302 A C -0.903 176.838 177.584 0.263 0.000 1.075 302 A CA -0.673 51.601 52.037 0.396 0.000 0.746 302 A CB 0.474 19.840 19.000 0.608 0.000 1.221 302 A HN 0.746 nan 8.150 nan 0.000 0.443 303 H N 4.216 123.317 119.070 0.052 0.000 3.091 303 H HA 0.264 4.820 4.556 -0.000 0.000 0.289 303 H C -2.001 173.480 175.328 0.255 0.000 0.995 303 H CA -0.991 55.118 56.048 0.101 0.000 1.461 303 H CB 0.701 30.474 29.762 0.018 0.000 1.510 303 H HN 0.326 nan 8.280 nan 0.000 0.546 304 P HA 0.088 nan 4.420 nan 0.000 0.225 304 P C 1.007 178.075 177.300 -0.386 0.000 1.813 304 P CA 0.100 63.054 63.100 -0.243 0.000 1.013 304 P CB 0.206 31.811 31.700 -0.158 0.000 1.961 305 G N 1.837 110.528 108.800 -0.181 0.000 2.469 305 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 305 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 305 G C 0.708 175.549 174.900 -0.099 0.000 1.150 305 G CA 0.733 45.838 45.100 0.007 0.000 0.763 305 G HN 0.631 nan 8.290 nan 0.000 0.561 306 G N -1.929 106.835 108.800 -0.059 0.000 2.692 306 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 306 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 306 G C -2.139 172.729 174.900 -0.052 0.000 1.423 306 G CA -0.120 44.939 45.100 -0.069 0.000 0.843 306 G HN -0.120 nan 8.290 nan 0.000 0.486 307 P HA -0.031 nan 4.420 nan 0.000 0.221 307 P C 1.807 179.086 177.300 -0.036 0.000 1.150 307 P CA 1.469 64.543 63.100 -0.043 0.000 0.800 307 P CB 0.298 31.970 31.700 -0.046 0.000 0.787 308 A N 0.074 122.874 122.820 -0.033 0.000 1.969 308 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 308 A C 2.327 179.883 177.584 -0.047 0.000 1.169 308 A CA 0.986 53.002 52.037 -0.035 0.000 0.635 308 A CB -1.488 17.496 19.000 -0.026 0.000 0.810 308 A HN 0.103 nan 8.150 nan 0.000 0.445 309 I N -0.119 120.422 120.570 -0.048 0.000 2.163 309 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 309 I C 2.385 178.460 176.117 -0.069 0.000 1.085 309 I CA 1.406 62.655 61.300 -0.086 0.000 1.347 309 I CB -0.383 37.573 38.000 -0.073 0.000 1.044 309 I HN 0.324 nan 8.210 nan 0.000 0.408 310 L N 0.078 121.287 121.223 -0.024 0.000 2.017 310 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 310 L C 2.233 179.070 176.870 -0.055 0.000 1.073 310 L CA 1.325 56.156 54.840 -0.014 0.000 0.745 310 L CB -0.904 41.156 42.059 0.003 0.000 0.894 310 L HN 0.281 nan 8.230 nan 0.000 0.432 311 D N -0.048 120.321 120.400 -0.052 0.000 2.097 311 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 311 D C 2.306 178.566 176.300 -0.066 0.000 0.989 311 D CA 1.221 55.187 54.000 -0.057 0.000 0.827 311 D CB -0.199 40.574 40.800 -0.046 0.000 0.966 311 D HN 0.409 nan 8.370 nan 0.000 0.456 312 Q N 0.047 119.806 119.800 -0.069 0.000 2.230 312 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 312 Q C 2.302 178.250 176.000 -0.087 0.000 0.963 312 Q CA 0.396 56.156 55.803 -0.072 0.000 0.866 312 Q CB 0.280 28.974 28.738 -0.072 0.000 0.931 312 Q HN 0.124 nan 8.270 nan 0.000 0.452 313 V N 1.131 120.983 119.914 -0.103 0.000 2.323 313 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 313 V C 2.222 178.233 176.094 -0.138 0.000 1.041 313 V CA 2.053 64.284 62.300 -0.114 0.000 1.025 313 V CB -0.446 31.315 31.823 -0.102 0.000 0.656 313 V HN 0.434 nan 8.190 nan 0.000 0.451 314 E N 0.002 120.108 120.200 -0.155 0.000 2.058 314 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 314 E C 2.186 178.721 176.600 -0.109 0.000 0.997 314 E CA 1.973 58.270 56.400 -0.172 0.000 0.801 314 E CB -0.161 29.452 29.700 -0.145 0.000 0.746 314 E HN 0.685 nan 8.360 nan 0.000 0.450 315 Q N 0.095 119.847 119.800 -0.079 0.000 2.079 315 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 315 Q C 2.137 178.113 176.000 -0.040 0.000 0.974 315 Q CA 1.708 57.479 55.803 -0.053 0.000 0.840 315 Q CB -0.091 28.620 28.738 -0.045 0.000 0.898 315 Q HN 0.040 nan 8.270 nan 0.000 0.430 316 K N 1.038 121.412 120.400 -0.043 0.000 2.057 316 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 316 K C 1.503 178.105 176.600 0.002 0.000 1.049 316 K CA 1.383 57.657 56.287 -0.022 0.000 0.931 316 K CB -0.132 32.349 32.500 -0.031 0.000 0.714 316 K HN 0.166 nan 8.250 nan 0.000 0.440 317 L N -0.222 120.999 121.223 -0.003 0.000 2.558 317 L HA 0.278 4.618 4.340 -0.000 0.000 0.225 317 L C 0.533 177.422 176.870 0.032 0.000 1.128 317 L CA 0.255 55.127 54.840 0.052 0.000 0.868 317 L CB -0.311 41.788 42.059 0.067 0.000 1.006 317 L HN 0.337 nan 8.230 nan 0.000 0.454 318 A N 0.906 123.718 122.820 -0.013 0.000 2.739 318 A HA -0.195 4.125 4.320 -0.000 0.000 0.296 318 A C 0.275 177.837 177.584 -0.036 0.000 1.488 318 A CA 0.306 52.331 52.037 -0.021 0.000 0.746 318 A CB -2.393 16.605 19.000 -0.002 0.000 1.047 318 A HN 0.317 nan 8.150 nan 0.000 0.477 319 L N -0.100 121.068 121.223 -0.092 0.000 2.426 319 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 319 L C 1.192 178.004 176.870 -0.098 0.000 1.169 319 L CA -0.063 54.693 54.840 -0.141 0.000 0.836 319 L CB 0.498 42.356 42.059 -0.334 0.000 1.112 319 L HN 0.430 nan 8.230 nan 0.000 0.465 320 K N 3.374 123.735 120.400 -0.065 0.000 2.380 320 K HA 0.042 4.362 4.320 -0.000 0.000 0.267 320 K C -1.501 175.064 176.600 -0.058 0.000 0.990 320 K CA -1.222 55.039 56.287 -0.043 0.000 0.946 320 K CB 0.334 32.827 32.500 -0.012 0.000 0.937 320 K HN 0.318 nan 8.250 nan 0.000 0.491 321 P HA -0.170 nan 4.420 nan 0.000 0.218 321 P C 0.164 177.450 177.300 -0.024 0.000 1.146 321 P CA 1.295 64.372 63.100 -0.038 0.000 0.813 321 P CB 0.258 31.944 31.700 -0.023 0.000 0.778 322 E N -0.615 119.581 120.200 -0.007 0.000 2.274 322 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 322 E C 1.803 178.422 176.600 0.032 0.000 0.996 322 E CA 0.734 57.145 56.400 0.019 0.000 0.840 322 E CB -0.543 29.176 29.700 0.033 0.000 0.772 322 E HN 0.161 nan 8.360 nan 0.000 0.491 323 K N 0.064 120.463 120.400 -0.002 0.000 2.057 323 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 323 K C 1.388 178.015 176.600 0.046 0.000 1.049 323 K CA 0.947 57.240 56.287 0.010 0.000 0.931 323 K CB -0.097 32.289 32.500 -0.190 0.000 0.714 323 K HN 0.235 nan 8.250 nan 0.000 0.440 324 M N 1.252 120.846 119.600 -0.011 0.000 2.568 324 M HA 0.035 4.515 4.480 -0.000 0.000 0.226 324 M C 0.738 177.078 176.300 0.066 0.000 1.148 324 M CA 0.232 55.555 55.300 0.039 0.000 1.007 324 M CB -0.748 31.842 32.600 -0.016 0.000 1.651 324 M HN 0.002 nan 8.290 nan 0.000 0.488 325 N N 1.895 120.635 118.700 0.068 0.000 2.036 325 N HA -0.118 4.622 4.740 -0.000 0.000 0.195 325 N C 1.777 177.341 175.510 0.089 0.000 1.037 325 N CA 1.963 55.053 53.050 0.068 0.000 0.855 325 N CB -0.176 38.350 38.487 0.066 0.000 1.033 325 N HN 0.405 nan 8.380 nan 0.000 0.423 326 A N -0.075 122.818 122.820 0.120 0.000 1.902 326 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 326 A C 2.364 180.029 177.584 0.136 0.000 1.181 326 A CA 2.003 54.120 52.037 0.133 0.000 0.623 326 A CB -1.100 17.992 19.000 0.154 0.000 0.818 326 A HN 0.328 nan 8.150 nan 0.000 0.443 327 T N -0.273 114.365 114.554 0.141 0.000 2.652 327 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 327 T C 2.063 176.814 174.700 0.086 0.000 1.039 327 T CA 1.713 63.889 62.100 0.126 0.000 1.153 327 T CB -0.244 68.714 68.868 0.150 0.000 0.863 327 T HN 0.508 nan 8.240 nan 0.000 0.428 328 R N 0.465 121.005 120.500 0.067 0.000 2.148 328 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 328 R C 2.536 178.861 176.300 0.041 0.000 1.103 328 R CA 1.157 57.279 56.100 0.037 0.000 0.983 328 R CB -0.135 30.178 30.300 0.023 0.000 0.874 328 R HN 0.373 nan 8.270 nan 0.000 0.451 329 E N 0.624 120.863 120.200 0.065 0.000 2.072 329 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 329 E C 1.740 178.407 176.600 0.111 0.000 0.985 329 E CA 1.123 57.567 56.400 0.073 0.000 0.801 329 E CB -0.032 29.722 29.700 0.090 0.000 0.750 329 E HN 0.008 nan 8.360 nan 0.000 0.452 330 V N 0.645 120.656 119.914 0.162 0.000 2.358 330 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 330 V C 2.374 178.573 176.094 0.175 0.000 1.047 330 V CA 1.528 63.987 62.300 0.266 0.000 1.035 330 V CB -0.545 31.413 31.823 0.225 0.000 0.658 330 V HN 0.341 nan 8.190 nan 0.000 0.452 331 L N 0.099 121.361 121.223 0.064 0.000 2.079 331 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 331 L C 2.599 179.455 176.870 -0.023 0.000 1.081 331 L CA 2.414 57.251 54.840 -0.006 0.000 0.752 331 L CB -0.830 41.206 42.059 -0.038 0.000 0.896 331 L HN 0.342 nan 8.230 nan 0.000 0.433 332 S N -1.030 114.660 115.700 -0.017 0.000 2.355 332 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 332 S C 1.846 176.386 174.600 -0.101 0.000 1.031 332 S CA 1.259 59.427 58.200 -0.053 0.000 0.993 332 S CB -0.270 62.908 63.200 -0.036 0.000 0.859 332 S HN 0.558 nan 8.310 nan 0.000 0.453 333 E N -0.696 119.421 120.200 -0.138 0.000 2.358 333 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 333 E C 0.518 176.826 176.600 -0.487 0.000 1.010 333 E CA 0.772 56.955 56.400 -0.362 0.000 0.856 333 E CB 0.035 29.409 29.700 -0.544 0.000 0.795 333 E HN 0.753 nan 8.360 nan 0.000 0.504 334 Y N -1.455 118.849 120.300 0.006 0.000 2.491 334 Y HA 0.313 4.863 4.550 -0.000 0.000 0.276 334 Y C 1.162 177.007 175.900 -0.092 0.000 1.041 334 Y CA 0.218 58.314 58.100 -0.006 0.000 1.191 334 Y CB 0.769 39.139 38.460 -0.149 0.000 1.365 334 Y HN 0.045 nan 8.280 nan 0.000 0.566 335 G N 1.801 110.607 108.800 0.009 0.000 2.698 335 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 335 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 335 G C -0.571 174.265 174.900 -0.106 0.000 1.352 335 G CA -0.273 44.780 45.100 -0.078 0.000 0.879 335 G HN 0.323 nan 8.290 nan 0.000 0.567 336 N N 0.396 118.980 118.700 -0.193 0.000 2.415 336 N HA 0.432 5.172 4.740 -0.000 0.000 0.246 336 N C 0.979 176.457 175.510 -0.053 0.000 1.078 336 N CA -0.280 52.634 53.050 -0.227 0.000 0.942 336 N CB 0.246 38.418 38.487 -0.526 0.000 1.140 336 N HN 0.489 nan 8.380 nan 0.000 0.501 337 M N 2.395 121.998 119.600 0.005 0.000 2.723 337 M HA 0.071 4.551 4.480 -0.000 0.000 0.270 337 M C 0.951 177.341 176.300 0.150 0.000 1.282 337 M CA -0.220 55.106 55.300 0.043 0.000 0.995 337 M CB -0.515 31.991 32.600 -0.157 0.000 1.430 337 M HN 0.724 nan 8.290 nan 0.000 0.477 338 S N 0.759 116.635 115.700 0.293 0.000 3.938 338 S HA -0.309 4.160 4.470 -0.000 0.000 0.624 338 S C 1.481 176.132 174.600 0.084 0.000 2.186 338 S CA 1.963 60.305 58.200 0.237 0.000 4.144 338 S CB -1.299 62.009 63.200 0.180 0.000 0.230 338 S HN 0.731 nan 8.310 nan 0.000 0.755 339 S N 1.655 117.348 115.700 -0.011 0.000 2.400 339 S HA 0.030 4.500 4.470 -0.000 0.000 0.232 339 S C 2.030 176.654 174.600 0.039 0.000 1.025 339 S CA 2.004 60.178 58.200 -0.043 0.000 0.993 339 S CB -1.096 62.063 63.200 -0.069 0.000 0.808 339 S HN 1.655 nan 8.310 nan 0.000 0.478 340 A N 0.371 123.241 122.820 0.083 0.000 2.066 340 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 340 A C 2.442 180.155 177.584 0.216 0.000 1.157 340 A CA 1.020 53.152 52.037 0.159 0.000 0.670 340 A CB -1.519 17.599 19.000 0.196 0.000 0.804 340 A HN 0.695 nan 8.150 nan 0.000 0.453 341 C N -1.454 117.941 119.300 0.159 0.000 2.413 341 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 341 C C 2.634 177.742 174.990 0.196 0.000 1.236 341 C CA 1.495 60.590 59.018 0.128 0.000 1.735 341 C CB -1.200 26.635 27.740 0.159 0.000 2.031 341 C HN 0.439 nan 8.230 nan 0.000 0.474 342 V N 0.727 120.767 119.914 0.211 0.000 2.594 342 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 342 V C 2.198 178.364 176.094 0.119 0.000 1.069 342 V CA 1.933 64.326 62.300 0.156 0.000 1.082 342 V CB -0.364 31.538 31.823 0.131 0.000 0.680 342 V HN 0.587 nan 8.190 nan 0.000 0.469 343 L N -2.063 119.241 121.223 0.135 0.000 2.095 343 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 343 L C 2.375 179.297 176.870 0.086 0.000 1.080 343 L CA 1.395 56.282 54.840 0.078 0.000 0.759 343 L CB -0.667 41.420 42.059 0.047 0.000 0.914 343 L HN 0.263 nan 8.230 nan 0.000 0.439 344 F N 0.658 120.584 119.950 -0.041 0.000 2.126 344 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 344 F C 2.405 178.207 175.800 0.003 0.000 1.096 344 F CA 1.513 59.471 58.000 -0.070 0.000 1.255 344 F CB -0.515 38.379 39.000 -0.177 0.000 0.997 344 F HN -0.059 nan 8.300 nan 0.000 0.479 345 I N -0.532 120.176 120.570 0.229 0.000 2.226 345 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 345 I C 2.303 178.502 176.117 0.138 0.000 1.100 345 I CA 1.160 62.563 61.300 0.173 0.000 1.374 345 I CB -0.584 37.509 38.000 0.156 0.000 1.057 345 I HN 0.112 nan 8.210 nan 0.000 0.413 346 L N 0.237 121.517 121.223 0.095 0.000 2.083 346 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 346 L C 2.235 179.218 176.870 0.188 0.000 1.083 346 L CA 1.377 56.273 54.840 0.094 0.000 0.752 346 L CB -0.592 41.481 42.059 0.025 0.000 0.899 346 L HN 0.280 nan 8.230 nan 0.000 0.433 347 D N -0.124 120.337 120.400 0.101 0.000 2.097 347 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 347 D C 2.023 178.372 176.300 0.082 0.000 0.984 347 D CA 1.135 55.170 54.000 0.057 0.000 0.826 347 D CB 0.176 40.939 40.800 -0.062 0.000 0.973 347 D HN 0.191 nan 8.370 nan 0.000 0.460 348 E N 0.089 120.356 120.200 0.111 0.000 2.038 348 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 348 E C 2.213 178.880 176.600 0.112 0.000 1.000 348 E CA 1.265 57.739 56.400 0.124 0.000 0.803 348 E CB -0.541 29.258 29.700 0.165 0.000 0.750 348 E HN 0.368 nan 8.360 nan 0.000 0.448 349 M N 0.143 119.826 119.600 0.138 0.000 2.080 349 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 349 M C 2.239 178.596 176.300 0.095 0.000 1.068 349 M CA 2.501 57.880 55.300 0.132 0.000 1.109 349 M CB -0.196 32.509 32.600 0.176 0.000 1.342 349 M HN 0.151 nan 8.290 nan 0.000 0.405 350 R N -0.008 120.561 120.500 0.115 0.000 2.092 350 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 350 R C 1.807 178.085 176.300 -0.036 0.000 1.119 350 R CA 1.526 57.610 56.100 -0.026 0.000 0.970 350 R CB -0.775 29.449 30.300 -0.127 0.000 0.864 350 R HN 0.321 nan 8.270 nan 0.000 0.440 351 K N 0.711 121.115 120.400 0.006 0.000 2.026 351 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 351 K C 2.031 178.634 176.600 0.005 0.000 1.048 351 K CA 1.477 57.764 56.287 0.002 0.000 0.929 351 K CB -0.056 32.457 32.500 0.021 0.000 0.713 351 K HN 0.114 nan 8.250 nan 0.000 0.439 352 K N 0.524 120.938 120.400 0.023 0.000 2.097 352 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 352 K C 2.265 178.868 176.600 0.006 0.000 1.049 352 K CA 1.149 57.450 56.287 0.024 0.000 0.933 352 K CB -0.098 32.427 32.500 0.043 0.000 0.717 352 K HN 0.025 nan 8.250 nan 0.000 0.442 353 S N 0.580 116.275 115.700 -0.008 0.000 2.368 353 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 353 S C 2.162 176.736 174.600 -0.042 0.000 1.030 353 S CA 2.031 60.213 58.200 -0.031 0.000 0.999 353 S CB -0.363 62.796 63.200 -0.069 0.000 0.844 353 S HN 0.574 nan 8.310 nan 0.000 0.459 354 T N 0.722 115.247 114.554 -0.050 0.000 2.770 354 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 354 T C 1.890 176.573 174.700 -0.029 0.000 1.039 354 T CA 1.290 63.360 62.100 -0.050 0.000 1.142 354 T CB -0.575 68.257 68.868 -0.060 0.000 0.868 354 T HN 0.476 nan 8.240 nan 0.000 0.435 355 Q N 1.711 121.501 119.800 -0.018 0.000 2.084 355 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 355 Q C 1.708 177.704 176.000 -0.007 0.000 0.978 355 Q CA 1.640 57.438 55.803 -0.009 0.000 0.844 355 Q CB -0.457 28.282 28.738 0.001 0.000 0.898 355 Q HN 0.696 nan 8.270 nan 0.000 0.426 356 N N -0.555 118.142 118.700 -0.005 0.000 2.383 356 N HA 0.081 4.821 4.740 -0.000 0.000 0.192 356 N C 0.099 175.605 175.510 -0.007 0.000 1.141 356 N CA 0.219 53.268 53.050 -0.002 0.000 0.851 356 N CB 0.298 38.788 38.487 0.004 0.000 0.976 356 N HN 0.473 nan 8.380 nan 0.000 0.465 357 G N 1.451 110.242 108.800 -0.014 0.000 2.249 357 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 357 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 357 G C 0.086 174.976 174.900 -0.018 0.000 1.036 357 G CA 0.127 45.217 45.100 -0.017 0.000 0.824 357 G HN 0.211 nan 8.290 nan 0.000 0.504 358 L N -1.398 119.812 121.223 -0.022 0.000 2.475 358 L HA 0.357 4.697 4.340 -0.000 0.000 0.253 358 L C 1.942 178.792 176.870 -0.034 0.000 1.198 358 L CA -0.465 54.362 54.840 -0.022 0.000 0.814 358 L CB 0.398 42.445 42.059 -0.021 0.000 1.134 358 L HN 0.049 nan 8.230 nan 0.000 0.478 359 K N -0.543 119.839 120.400 -0.029 0.000 2.296 359 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 359 K C 0.462 177.027 176.600 -0.059 0.000 1.048 359 K CA 0.818 57.083 56.287 -0.036 0.000 0.966 359 K CB 0.150 32.638 32.500 -0.020 0.000 0.754 359 K HN 0.833 nan 8.250 nan 0.000 0.466 360 T N -3.524 110.985 114.554 -0.076 0.000 2.887 360 T HA 0.119 4.469 4.350 -0.000 0.000 0.292 360 T C 1.008 175.599 174.700 -0.182 0.000 1.087 360 T CA -0.655 61.371 62.100 -0.124 0.000 1.009 360 T CB 1.608 70.408 68.868 -0.113 0.000 1.203 360 T HN 0.032 nan 8.240 nan 0.000 0.518 361 T N -2.392 111.989 114.554 -0.289 0.000 3.085 361 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 361 T C 1.327 175.799 174.700 -0.380 0.000 1.127 361 T CA 0.534 62.397 62.100 -0.395 0.000 1.103 361 T CB -0.567 67.869 68.868 -0.720 0.000 0.921 361 T HN 1.019 nan 8.240 nan 0.000 0.510 362 G N 1.212 109.735 108.800 -0.462 0.000 4.403 362 G HA2 0.440 4.399 3.960 -0.000 0.000 0.297 362 G HA3 0.440 4.399 3.960 -0.000 0.000 0.297 362 G C -0.183 174.513 174.900 -0.340 0.000 1.325 362 G CA -0.789 43.759 45.100 -0.920 0.000 1.378 362 G HN 0.486 nan 8.290 nan 0.000 0.595 363 E N -0.590 119.526 120.200 -0.140 0.000 2.440 363 E HA -0.284 4.066 4.350 -0.000 0.000 0.246 363 E C 1.527 178.141 176.600 0.022 0.000 1.165 363 E CA 0.574 56.972 56.400 -0.003 0.000 0.726 363 E CB -1.376 28.378 29.700 0.090 0.000 1.271 363 E HN 1.330 nan 8.360 nan 0.000 0.397 364 G N -0.794 107.997 108.800 -0.014 0.000 2.179 364 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 364 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 364 G C 0.272 175.203 174.900 0.052 0.000 0.977 364 G CA 0.644 45.750 45.100 0.010 0.000 0.641 364 G HN 0.284 nan 8.290 nan 0.000 0.533 365 L N -0.404 120.883 121.223 0.108 0.000 2.352 365 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 365 L C 1.508 178.509 176.870 0.218 0.000 1.034 365 L CA -0.465 54.495 54.840 0.200 0.000 0.806 365 L CB 1.421 43.677 42.059 0.328 0.000 1.244 365 L HN 0.231 nan 8.230 nan 0.000 0.447 366 E N 1.151 121.454 120.200 0.173 0.000 2.021 366 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 366 E C -0.448 176.146 176.600 -0.010 0.000 0.980 366 E CA 0.832 57.227 56.400 -0.007 0.000 0.803 366 E CB 0.180 29.812 29.700 -0.113 0.000 0.766 366 E HN 0.480 nan 8.360 nan 0.000 0.449 367 W N -0.549 120.892 121.300 0.235 0.000 2.570 367 W HA 0.617 5.277 4.660 -0.000 0.000 0.337 367 W C 0.243 176.532 176.519 -0.384 0.000 1.067 367 W CA -0.413 56.979 57.345 0.079 0.000 1.229 367 W CB 1.850 31.372 29.460 0.103 0.000 1.355 367 W HN 0.129 nan 8.180 nan 0.000 0.555 368 G N -0.009 108.451 108.800 -0.565 0.000 2.687 368 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 368 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 368 G C -2.229 172.311 174.900 -0.600 0.000 1.420 368 G CA -0.774 43.453 45.100 -1.454 0.000 0.796 368 G HN 0.512 nan 8.290 nan 0.000 0.485 369 V N -0.301 119.195 119.914 -0.697 0.000 2.925 369 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 369 V C -1.429 174.295 176.094 -0.617 0.000 1.104 369 V CA -0.892 61.051 62.300 -0.595 0.000 0.954 369 V CB 1.899 33.298 31.823 -0.706 0.000 1.022 369 V HN 0.916 nan 8.190 nan 0.000 0.427 370 L N 5.546 126.411 121.223 -0.595 0.000 2.381 370 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 370 L C -1.840 174.712 176.870 -0.529 0.000 0.988 370 L CA -0.257 54.346 54.840 -0.395 0.000 0.824 370 L CB 1.588 43.506 42.059 -0.235 0.000 1.263 370 L HN 0.617 nan 8.230 nan 0.000 0.410 371 F N 2.726 122.574 119.950 -0.170 0.000 2.469 371 F HA 0.739 5.266 4.527 -0.000 0.000 0.332 371 F C 0.799 176.291 175.800 -0.514 0.000 1.103 371 F CA -0.660 57.140 58.000 -0.334 0.000 0.979 371 F CB 2.158 40.926 39.000 -0.387 0.000 1.137 371 F HN 0.460 nan 8.300 nan 0.000 0.463 372 G N 2.359 111.005 108.800 -0.257 0.000 2.415 372 G HA2 0.658 4.618 3.960 -0.000 0.000 0.327 372 G HA3 0.658 4.618 3.960 -0.000 0.000 0.327 372 G C -1.855 172.906 174.900 -0.232 0.000 1.182 372 G CA -0.393 44.584 45.100 -0.207 0.000 0.924 372 G HN 0.305 nan 8.290 nan 0.000 0.470 373 F N 0.755 120.852 119.950 0.245 0.000 2.529 373 F HA 0.846 5.373 4.527 -0.000 0.000 0.320 373 F C 0.624 176.588 175.800 0.274 0.000 1.118 373 F CA -0.753 57.388 58.000 0.236 0.000 0.915 373 F CB 2.532 41.669 39.000 0.229 0.000 1.161 373 F HN 0.856 nan 8.300 nan 0.000 0.445 374 G N 1.419 110.520 108.800 0.501 0.000 2.490 374 G HA2 0.527 4.487 3.960 -0.000 0.000 0.308 374 G HA3 0.527 4.487 3.960 -0.000 0.000 0.308 374 G C -3.403 171.762 174.900 0.443 0.000 1.286 374 G CA -1.318 44.076 45.100 0.490 0.000 0.825 374 G HN 0.230 nan 8.290 nan 0.000 0.479 375 P HA 0.290 nan 4.420 nan 0.000 0.261 375 P C 0.849 178.305 177.300 0.260 0.000 1.173 375 P CA 2.044 65.315 63.100 0.285 0.000 0.760 375 P CB 0.935 32.777 31.700 0.237 0.000 0.783 376 G N 2.612 111.500 108.800 0.146 0.000 4.077 376 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.199 376 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.199 376 G C -0.334 174.598 174.900 0.054 0.000 1.302 376 G CA -0.460 44.688 45.100 0.081 0.000 0.918 376 G HN 0.583 nan 8.290 nan 0.000 0.369 377 L N 3.384 124.637 121.223 0.051 0.000 2.477 377 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 377 L C -0.080 176.815 176.870 0.042 0.000 1.157 377 L CA 0.328 55.212 54.840 0.074 0.000 0.889 377 L CB 0.929 43.027 42.059 0.064 0.000 1.158 377 L HN 0.228 nan 8.230 nan 0.000 0.473 378 T N 6.499 121.068 114.554 0.026 0.000 2.829 378 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 378 T C -0.158 174.535 174.700 -0.011 0.000 0.990 378 T CA -0.187 61.833 62.100 -0.132 0.000 1.028 378 T CB 0.960 69.482 68.868 -0.576 0.000 0.951 378 T HN 0.392 nan 8.240 nan 0.000 0.460 379 I N 2.917 123.490 120.570 0.004 0.000 2.389 379 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 379 I C 0.133 176.266 176.117 0.028 0.000 0.999 379 I CA -0.757 60.631 61.300 0.147 0.000 1.129 379 I CB 1.522 39.660 38.000 0.230 0.000 1.288 379 I HN 0.389 nan 8.210 nan 0.000 0.444 380 E N 4.757 124.969 120.200 0.020 0.000 2.175 380 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 380 E C -0.876 175.749 176.600 0.042 0.000 0.969 380 E CA -0.382 56.002 56.400 -0.026 0.000 0.796 380 E CB 2.289 31.972 29.700 -0.027 0.000 1.104 380 E HN 0.428 nan 8.360 nan 0.000 0.395 381 T N 1.729 116.272 114.554 -0.019 0.000 2.812 381 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 381 T C -0.420 174.182 174.700 -0.162 0.000 0.990 381 T CA -0.536 61.516 62.100 -0.080 0.000 0.960 381 T CB 1.301 70.241 68.868 0.121 0.000 0.948 381 T HN 0.081 nan 8.240 nan 0.000 0.438 382 V N 3.854 123.620 119.914 -0.247 0.000 2.483 382 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 382 V C -0.086 175.905 176.094 -0.172 0.000 1.027 382 V CA -0.835 61.363 62.300 -0.169 0.000 0.855 382 V CB 1.933 33.661 31.823 -0.158 0.000 0.995 382 V HN 0.707 nan 8.190 nan 0.000 0.424 383 V N 6.643 126.529 119.914 -0.046 0.000 2.509 383 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 383 V C -0.056 176.063 176.094 0.041 0.000 1.047 383 V CA -0.246 62.009 62.300 -0.075 0.000 0.952 383 V CB 1.471 33.200 31.823 -0.156 0.000 0.988 383 V HN 0.624 nan 8.190 nan 0.000 0.469 384 L N 4.895 126.149 121.223 0.051 0.000 2.341 384 L HA 0.694 5.034 4.340 -0.000 0.000 0.267 384 L C -0.168 176.843 176.870 0.236 0.000 1.009 384 L CA -0.714 54.203 54.840 0.129 0.000 0.819 384 L CB 2.231 44.331 42.059 0.068 0.000 1.323 384 L HN 0.539 nan 8.230 nan 0.000 0.425 385 R N 0.598 121.204 120.500 0.176 0.000 2.562 385 R HA 0.513 4.853 4.340 -0.000 0.000 0.298 385 R C -0.125 176.298 176.300 0.206 0.000 0.961 385 R CA -0.401 55.664 56.100 -0.058 0.000 0.881 385 R CB 1.927 31.908 30.300 -0.532 0.000 1.159 385 R HN 0.847 nan 8.270 nan 0.000 0.450 386 S N 1.556 117.392 115.700 0.227 0.000 2.633 386 S HA 0.308 4.778 4.470 -0.000 0.000 0.257 386 S C -0.041 174.504 174.600 -0.092 0.000 1.265 386 S CA -0.666 57.577 58.200 0.070 0.000 0.980 386 S CB 1.063 64.221 63.200 -0.069 0.000 1.017 386 S HN 0.282 nan 8.310 nan 0.000 0.577 387 V N 0.630 120.422 119.914 -0.202 0.000 2.680 387 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 387 V C 0.397 176.396 176.094 -0.158 0.000 1.052 387 V CA -0.768 61.428 62.300 -0.172 0.000 0.908 387 V CB 1.399 33.106 31.823 -0.192 0.000 1.001 387 V HN 1.205 nan 8.190 nan 0.000 0.431 388 A N 4.595 127.347 122.820 -0.113 0.000 2.524 388 A HA 0.584 4.904 4.320 -0.000 0.000 0.250 388 A C -0.099 177.428 177.584 -0.095 0.000 1.078 388 A CA 0.465 52.447 52.037 -0.091 0.000 0.761 388 A CB -0.608 18.353 19.000 -0.065 0.000 1.012 388 A HN 1.036 nan 8.150 nan 0.000 0.500 389 I N 0.000 120.514 120.570 -0.093 0.000 2.984 389 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 389 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 389 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494