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 3moi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIRFGICGL GFAGSVLMAP AMRHHPDAQI VAACDPNEDV RERFGKEYGI DATA SEQUENCE PVFATLAEMM QHVQMDAVYI ASPHQFHCEH VVQASEQGLH IIVEKPLTLS DATA SEQUENCE RDEADRMIEA VERAGVHLVV GTSRSHDPVV RTLRAIVQEG SVGRVSMLNC DATA SEQUENCE FNYTDFLYRP RRPEELDTSK GGGIIYNQLP HQIDSIKTIT GQRITAVRAM DATA SEQUENCE TGRLDPKRPT EGNCAAMLTL EDGACAVMVY SGYDHFDSDE MHFWLAEGGR DATA SEQUENCE AKQPNHGGAR KVLRQLEGDE AELRRSRYGF GGPISKSXXX XXXDRKQPHF DATA SEQUENCE GVMLVTCEHA DLRASPEGVL VYGDEGVREV PAITGRGPFS QGDTIDELRD DATA SEQUENCE AIAGVAPALR DARWGKDTLE VCLAVLESSA TGRQVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.647 122.058 120.400 0.017 0.000 2.253 2 K HA 0.582 4.901 4.320 -0.001 0.000 0.277 2 K C -1.408 175.191 176.600 -0.002 0.000 1.053 2 K CA -0.365 55.940 56.287 0.029 0.000 0.892 2 K CB 0.455 32.979 32.500 0.039 0.000 1.102 2 K HN 0.354 nan 8.250 nan 0.000 0.469 3 I N 4.922 125.484 120.570 -0.013 0.000 2.325 3 I HA 0.220 4.390 4.170 -0.001 0.000 0.291 3 I C 0.302 176.354 176.117 -0.107 0.000 1.019 3 I CA -0.401 60.823 61.300 -0.127 0.000 1.302 3 I CB 1.021 38.875 38.000 -0.244 0.000 1.401 3 I HN 0.536 nan 8.210 nan 0.000 0.485 4 R N 5.930 126.346 120.500 -0.140 0.000 2.202 4 R HA 0.463 4.803 4.340 -0.001 0.000 0.334 4 R C -1.012 175.202 176.300 -0.143 0.000 1.036 4 R CA -0.215 55.851 56.100 -0.056 0.000 0.878 4 R CB 0.699 30.984 30.300 -0.024 0.000 1.067 4 R HN 0.316 nan 8.270 nan 0.000 0.457 5 F N 0.433 120.391 119.950 0.013 0.000 2.469 5 F HA 0.468 4.995 4.527 -0.001 0.000 0.332 5 F C 1.025 176.837 175.800 0.019 0.000 1.103 5 F CA -0.483 57.524 58.000 0.012 0.000 0.979 5 F CB 2.130 41.129 39.000 -0.001 0.000 1.137 5 F HN 0.509 nan 8.300 nan 0.000 0.463 6 G N 4.149 113.094 108.800 0.242 0.000 2.379 6 G HA2 0.605 4.564 3.960 -0.001 0.000 0.327 6 G HA3 0.605 4.564 3.960 -0.001 0.000 0.327 6 G C -0.913 174.075 174.900 0.146 0.000 1.145 6 G CA -0.613 44.576 45.100 0.148 0.000 0.905 6 G HN 0.558 nan 8.290 nan 0.000 0.466 7 I N 1.109 121.720 120.570 0.069 0.000 2.331 7 I HA 0.245 4.414 4.170 -0.001 0.000 0.292 7 I C -0.100 175.949 176.117 -0.113 0.000 0.998 7 I CA -0.469 60.831 61.300 -0.001 0.000 1.267 7 I CB 1.660 39.609 38.000 -0.085 0.000 1.386 7 I HN 0.393 nan 8.210 nan 0.000 0.476 8 C N 6.371 125.566 119.300 -0.174 0.000 2.335 8 C HA 0.810 5.269 4.460 -0.001 0.000 0.318 8 C C 0.252 175.095 174.990 -0.244 0.000 1.150 8 C CA 0.026 58.900 59.018 -0.241 0.000 1.466 8 C CB -0.838 26.704 27.740 -0.329 0.000 2.024 8 C HN 1.103 nan 8.230 nan 0.000 0.429 9 G N 5.693 114.367 108.800 -0.210 0.000 3.448 9 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.685 9 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.685 9 G C -0.903 173.880 174.900 -0.194 0.000 1.151 9 G CA -0.460 44.544 45.100 -0.158 0.000 1.023 9 G HN 0.942 nan 8.290 nan 0.000 0.499 10 L N 2.891 123.995 121.223 -0.199 0.000 3.100 10 L HA 0.448 4.787 4.340 -0.001 0.000 0.259 10 L C 1.580 178.393 176.870 -0.095 0.000 1.316 10 L CA 0.138 54.815 54.840 -0.271 0.000 0.992 10 L CB 0.215 42.001 42.059 -0.456 0.000 1.390 10 L HN 0.768 nan 8.230 nan 0.000 0.550 11 G N -0.626 108.169 108.800 -0.008 0.000 2.582 11 G HA2 0.000 3.960 3.960 -0.001 0.000 0.232 11 G HA3 0.000 3.960 3.960 -0.001 0.000 0.232 11 G C 0.448 175.459 174.900 0.185 0.000 1.458 11 G CA -0.224 44.941 45.100 0.109 0.000 1.062 11 G HN 0.124 nan 8.290 nan 0.000 0.566 12 F N 1.413 121.427 119.950 0.107 0.000 2.031 12 F HA -0.017 4.510 4.527 -0.001 0.000 0.295 12 F C 2.844 178.728 175.800 0.140 0.000 1.133 12 F CA 2.223 60.313 58.000 0.151 0.000 1.188 12 F CB -0.658 38.433 39.000 0.152 0.000 0.974 12 F HN 0.322 nan 8.300 nan 0.000 0.473 13 A N 0.433 123.258 122.820 0.008 0.000 1.903 13 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 13 A C 2.488 180.081 177.584 0.015 0.000 1.191 13 A CA 2.256 54.265 52.037 -0.047 0.000 0.638 13 A CB -1.877 17.202 19.000 0.132 0.000 0.823 13 A HN 0.590 nan 8.150 nan 0.000 0.451 14 G N -0.744 108.085 108.800 0.049 0.000 2.484 14 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.215 14 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.215 14 G C 1.898 176.755 174.900 -0.072 0.000 1.219 14 G CA 1.675 46.808 45.100 0.055 0.000 0.791 14 G HN 0.647 nan 8.290 nan 0.000 0.550 15 S N -0.106 115.533 115.700 -0.101 0.000 2.377 15 S HA -0.027 4.443 4.470 -0.001 0.000 0.223 15 S C 2.275 176.986 174.600 0.185 0.000 1.030 15 S CA 1.177 59.354 58.200 -0.038 0.000 0.970 15 S CB -0.191 63.048 63.200 0.064 0.000 0.830 15 S HN 0.410 nan 8.310 nan 0.000 0.473 16 V N 0.426 120.391 119.914 0.085 0.000 2.795 16 V HA 0.179 4.298 4.120 -0.001 0.000 0.243 16 V C 1.730 177.757 176.094 -0.110 0.000 1.069 16 V CA 0.617 62.956 62.300 0.065 0.000 1.089 16 V CB -0.222 31.691 31.823 0.150 0.000 0.756 16 V HN 0.287 nan 8.190 nan 0.000 0.471 17 L N -0.414 120.626 121.223 -0.305 0.000 2.071 17 L HA 0.195 4.534 4.340 -0.001 0.000 0.201 17 L C 2.352 179.122 176.870 -0.167 0.000 1.076 17 L CA 2.694 57.389 54.840 -0.242 0.000 0.755 17 L CB -0.965 40.907 42.059 -0.311 0.000 0.915 17 L HN 0.455 nan 8.230 nan 0.000 0.445 18 M N -0.638 118.845 119.600 -0.195 0.000 2.248 18 M HA 0.112 4.591 4.480 -0.001 0.000 0.265 18 M C 2.189 178.330 176.300 -0.264 0.000 1.079 18 M CA 1.646 56.752 55.300 -0.322 0.000 1.150 18 M CB -0.742 31.477 32.600 -0.635 0.000 1.366 18 M HN 0.133 nan 8.290 nan 0.000 0.433 19 A N 1.016 123.741 122.820 -0.159 0.000 1.873 19 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 19 A C -0.274 177.317 177.584 0.012 0.000 1.193 19 A CA 2.092 54.067 52.037 -0.102 0.000 0.629 19 A CB -2.368 16.582 19.000 -0.084 0.000 0.826 19 A HN 0.476 nan 8.150 nan 0.000 0.447 20 P HA -0.086 nan 4.420 nan 0.000 0.216 20 P C 1.692 178.790 177.300 -0.337 0.000 1.153 20 P CA 1.881 64.911 63.100 -0.118 0.000 0.848 20 P CB -0.193 31.442 31.700 -0.108 0.000 0.787 21 A N -0.870 121.835 122.820 -0.193 0.000 1.940 21 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 21 A C 2.262 179.803 177.584 -0.072 0.000 1.176 21 A CA 1.909 53.874 52.037 -0.119 0.000 0.631 21 A CB -1.508 17.429 19.000 -0.105 0.000 0.814 21 A HN 0.117 nan 8.150 nan 0.000 0.446 22 M N -1.728 117.792 119.600 -0.133 0.000 2.132 22 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 22 M C 2.482 178.799 176.300 0.029 0.000 1.065 22 M CA 1.374 56.611 55.300 -0.105 0.000 1.122 22 M CB -0.297 32.177 32.600 -0.210 0.000 1.365 22 M HN 0.418 nan 8.290 nan 0.000 0.411 23 R N -0.214 120.306 120.500 0.034 0.000 2.082 23 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 23 R C 1.896 178.294 176.300 0.164 0.000 1.136 23 R CA 2.048 58.206 56.100 0.097 0.000 0.935 23 R CB -0.719 29.613 30.300 0.054 0.000 0.842 23 R HN 0.568 nan 8.270 nan 0.000 0.430 24 H N -1.761 117.338 119.070 0.047 0.000 2.489 24 H HA -0.112 4.444 4.556 -0.001 0.000 0.295 24 H C 0.730 176.075 175.328 0.029 0.000 1.082 24 H CA -0.018 56.038 56.048 0.014 0.000 1.295 24 H CB -0.123 29.628 29.762 -0.018 0.000 1.380 24 H HN 0.201 nan 8.280 nan 0.000 0.548 25 H N 1.843 120.962 119.070 0.082 0.000 2.722 25 H HA 0.006 4.561 4.556 -0.001 0.000 0.328 25 H C -1.604 173.750 175.328 0.044 0.000 1.067 25 H CA -2.347 53.722 56.048 0.035 0.000 1.447 25 H CB 1.517 31.276 29.762 -0.006 0.000 1.469 25 H HN 0.160 nan 8.280 nan 0.000 0.544 26 P HA -0.019 nan 4.420 nan 0.000 0.231 26 P C 0.138 177.563 177.300 0.208 0.000 1.168 26 P CA 0.648 63.817 63.100 0.115 0.000 0.779 26 P CB 0.674 32.368 31.700 -0.011 0.000 0.844 27 D N -0.206 120.458 120.400 0.440 0.000 2.388 27 D HA 0.334 4.974 4.640 -0.001 0.000 0.221 27 D C 0.420 176.819 176.300 0.165 0.000 1.133 27 D CA 0.162 54.313 54.000 0.252 0.000 0.831 27 D CB 0.618 41.567 40.800 0.248 0.000 0.962 27 D HN 0.108 nan 8.370 nan 0.000 0.502 28 A N 0.620 123.555 122.820 0.192 0.000 2.488 28 A HA 0.558 4.877 4.320 -0.001 0.000 0.298 28 A C -1.253 176.434 177.584 0.172 0.000 1.044 28 A CA -0.669 51.478 52.037 0.183 0.000 0.693 28 A CB 2.344 21.400 19.000 0.093 0.000 1.272 28 A HN -0.074 nan 8.150 nan 0.000 0.402 29 Q N 1.703 121.619 119.800 0.194 0.000 2.310 29 Q HA 0.624 4.963 4.340 -0.001 0.000 0.270 29 Q C -1.363 174.752 176.000 0.192 0.000 1.025 29 Q CA -0.311 55.586 55.803 0.157 0.000 0.772 29 Q CB 1.053 29.860 28.738 0.115 0.000 1.253 29 Q HN 0.665 nan 8.270 nan 0.000 0.450 30 I N 3.799 124.467 120.570 0.163 0.000 2.556 30 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 30 I C 0.552 176.758 176.117 0.149 0.000 1.114 30 I CA 0.008 61.403 61.300 0.159 0.000 1.418 30 I CB 0.946 39.018 38.000 0.121 0.000 1.394 30 I HN 0.493 nan 8.210 nan 0.000 0.552 31 V N 5.697 125.700 119.914 0.148 0.000 3.485 31 V HA 0.524 4.644 4.120 -0.001 0.000 0.280 31 V C 0.277 176.459 176.094 0.146 0.000 1.495 31 V CA 0.665 63.041 62.300 0.126 0.000 1.018 31 V CB 0.711 32.595 31.823 0.102 0.000 0.818 31 V HN 0.906 nan 8.190 nan 0.000 0.436 32 A N -0.314 122.607 122.820 0.168 0.000 2.550 32 A HA 0.870 5.190 4.320 -0.001 0.000 0.295 32 A C -1.238 176.463 177.584 0.196 0.000 1.001 32 A CA 0.177 52.346 52.037 0.220 0.000 0.660 32 A CB 0.881 20.027 19.000 0.244 0.000 1.308 32 A HN 1.084 nan 8.150 nan 0.000 0.426 33 A N -0.532 122.422 122.820 0.223 0.000 2.572 33 A HA 0.893 5.212 4.320 -0.001 0.000 0.295 33 A C -0.290 177.362 177.584 0.113 0.000 1.072 33 A CA -0.033 52.057 52.037 0.087 0.000 0.691 33 A CB 0.761 19.746 19.000 -0.024 0.000 1.291 33 A HN 2.652 nan 8.150 nan 0.000 0.404 34 C N -0.379 118.917 119.300 -0.007 0.000 2.889 34 C HA 0.999 5.459 4.460 -0.001 0.000 0.307 34 C C -0.879 174.047 174.990 -0.106 0.000 1.251 34 C CA -0.560 58.459 59.018 0.002 0.000 1.593 34 C CB 1.033 28.795 27.740 0.036 0.000 2.104 34 C HN 1.126 nan 8.230 nan 0.000 0.476 35 D N 0.456 120.808 120.400 -0.081 0.000 2.722 35 D HA 0.433 5.073 4.640 -0.001 0.000 0.231 35 D C -2.399 173.857 176.300 -0.073 0.000 1.218 35 D CA -0.600 53.337 54.000 -0.104 0.000 0.753 35 D CB 2.012 42.737 40.800 -0.125 0.000 1.471 35 D HN 0.250 nan 8.370 nan 0.000 0.455 36 P HA 0.014 nan 4.420 nan 0.000 0.223 36 P C -0.383 176.893 177.300 -0.040 0.000 1.151 36 P CA 0.599 63.657 63.100 -0.070 0.000 0.787 36 P CB 0.026 31.663 31.700 -0.105 0.000 0.788 37 N N 0.269 118.947 118.700 -0.036 0.000 2.415 37 N HA -0.006 4.734 4.740 -0.001 0.000 0.246 37 N C 1.240 176.747 175.510 -0.006 0.000 1.078 37 N CA -0.210 52.833 53.050 -0.013 0.000 0.942 37 N CB 0.342 38.829 38.487 0.001 0.000 1.140 37 N HN -0.031 nan 8.380 nan 0.000 0.501 38 E N 2.832 123.031 120.200 -0.003 0.000 2.097 38 E HA -0.326 4.024 4.350 -0.001 0.000 0.196 38 E C 0.771 177.379 176.600 0.014 0.000 1.000 38 E CA 1.702 58.100 56.400 -0.002 0.000 0.804 38 E CB 0.068 29.766 29.700 -0.003 0.000 0.740 38 E HN 0.743 nan 8.360 nan 0.000 0.454 39 D N -0.457 119.959 120.400 0.026 0.000 2.108 39 D HA -0.180 4.459 4.640 -0.001 0.000 0.190 39 D C 1.983 178.330 176.300 0.078 0.000 0.995 39 D CA 2.162 56.190 54.000 0.048 0.000 0.834 39 D CB -0.173 40.657 40.800 0.049 0.000 0.967 39 D HN 0.134 nan 8.370 nan 0.000 0.446 40 V N 0.601 120.565 119.914 0.083 0.000 2.332 40 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 40 V C 2.643 178.794 176.094 0.095 0.000 1.055 40 V CA 1.975 64.350 62.300 0.125 0.000 1.038 40 V CB -0.677 31.198 31.823 0.087 0.000 0.651 40 V HN 0.258 nan 8.190 nan 0.000 0.450 41 R N 0.014 120.530 120.500 0.027 0.000 2.096 41 R HA -0.279 4.061 4.340 -0.001 0.000 0.240 41 R C 2.325 178.664 176.300 0.065 0.000 1.139 41 R CA 2.451 58.555 56.100 0.006 0.000 0.952 41 R CB -0.194 30.091 30.300 -0.024 0.000 0.854 41 R HN 0.581 nan 8.270 nan 0.000 0.436 42 E N -0.154 120.079 120.200 0.056 0.000 2.046 42 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 42 E C 2.133 178.790 176.600 0.095 0.000 0.982 42 E CA 1.179 57.607 56.400 0.047 0.000 0.800 42 E CB 0.008 29.726 29.700 0.029 0.000 0.756 42 E HN 0.191 nan 8.360 nan 0.000 0.449 43 R N -0.791 119.801 120.500 0.153 0.000 2.096 43 R HA -0.167 4.172 4.340 -0.001 0.000 0.240 43 R C 2.139 178.614 176.300 0.291 0.000 1.139 43 R CA 1.792 58.038 56.100 0.244 0.000 0.952 43 R CB -0.513 29.985 30.300 0.331 0.000 0.854 43 R HN 0.237 nan 8.270 nan 0.000 0.436 44 F N 0.153 120.109 119.950 0.010 0.000 2.134 44 F HA -0.048 4.478 4.527 -0.001 0.000 0.299 44 F C 2.081 177.851 175.800 -0.051 0.000 1.097 44 F CA 1.834 59.681 58.000 -0.255 0.000 1.264 44 F CB -0.689 37.979 39.000 -0.553 0.000 1.001 44 F HN 0.121 nan 8.300 nan 0.000 0.479 45 G N 0.032 108.893 108.800 0.102 0.000 2.440 45 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 45 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 45 G C 1.775 176.669 174.900 -0.011 0.000 1.154 45 G CA 0.958 46.075 45.100 0.028 0.000 0.767 45 G HN 0.311 nan 8.290 nan 0.000 0.552 46 K N -0.012 120.398 120.400 0.016 0.000 2.002 46 K HA -0.093 4.227 4.320 -0.001 0.000 0.209 46 K C 2.457 179.053 176.600 -0.008 0.000 1.048 46 K CA 1.494 57.788 56.287 0.012 0.000 0.930 46 K CB -0.141 32.382 32.500 0.038 0.000 0.714 46 K HN 0.343 nan 8.250 nan 0.000 0.438 47 E N 0.002 120.211 120.200 0.015 0.000 2.077 47 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 47 E C 1.239 177.718 176.600 -0.202 0.000 0.989 47 E CA 1.542 57.923 56.400 -0.031 0.000 0.800 47 E CB -0.092 29.698 29.700 0.151 0.000 0.746 47 E HN 0.383 nan 8.360 nan 0.000 0.452 48 Y N -0.883 119.214 120.300 -0.337 0.000 2.466 48 Y HA 0.277 4.826 4.550 -0.001 0.000 0.272 48 Y C 1.243 177.043 175.900 -0.166 0.000 1.169 48 Y CA 0.213 58.126 58.100 -0.312 0.000 1.285 48 Y CB 0.963 39.094 38.460 -0.549 0.000 1.078 48 Y HN 0.212 nan 8.280 nan 0.000 0.523 49 G N 2.002 110.792 108.800 -0.017 0.000 2.272 49 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.280 49 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.280 49 G C -0.089 174.825 174.900 0.023 0.000 1.067 49 G CA 0.593 45.690 45.100 -0.005 0.000 0.902 49 G HN 0.503 nan 8.290 nan 0.000 0.500 50 I N -3.269 117.319 120.570 0.030 0.000 2.892 50 I HA 0.839 5.009 4.170 -0.001 0.000 0.306 50 I C -2.267 173.868 176.117 0.031 0.000 1.078 50 I CA -3.387 57.947 61.300 0.056 0.000 1.032 50 I CB 2.143 40.204 38.000 0.102 0.000 1.229 50 I HN -0.082 nan 8.210 nan 0.000 0.435 51 P HA 0.237 nan 4.420 nan 0.000 0.271 51 P C -0.567 176.658 177.300 -0.126 0.000 1.216 51 P CA -0.098 62.959 63.100 -0.073 0.000 0.776 51 P CB 1.381 33.102 31.700 0.035 0.000 0.881 52 V N -0.394 119.265 119.914 -0.425 0.000 3.126 52 V HA 0.818 4.937 4.120 -0.001 0.000 0.314 52 V C -0.956 174.599 176.094 -0.898 0.000 1.138 52 V CA -0.905 61.182 62.300 -0.354 0.000 1.034 52 V CB 1.779 33.533 31.823 -0.114 0.000 1.075 52 V HN 0.355 nan 8.190 nan 0.000 0.442 53 F N -0.802 119.136 119.950 -0.020 0.000 2.668 53 F HA 0.811 5.337 4.527 -0.001 0.000 0.309 53 F C 0.859 176.634 175.800 -0.041 0.000 1.117 53 F CA -0.221 57.764 58.000 -0.025 0.000 0.951 53 F CB 1.942 40.935 39.000 -0.012 0.000 1.323 53 F HN 0.694 nan 8.300 nan 0.000 0.451 54 A N -0.147 122.767 122.820 0.158 0.000 2.030 54 A HA 0.273 4.593 4.320 -0.001 0.000 0.215 54 A C 0.637 178.249 177.584 0.046 0.000 1.164 54 A CA 1.263 53.336 52.037 0.060 0.000 0.697 54 A CB -0.386 18.635 19.000 0.035 0.000 0.827 54 A HN 0.706 nan 8.150 nan 0.000 0.457 55 T N -4.229 110.372 114.554 0.079 0.000 2.893 55 T HA 0.502 4.851 4.350 -0.001 0.000 0.293 55 T C 0.817 175.501 174.700 -0.028 0.000 1.027 55 T CA -0.507 61.605 62.100 0.019 0.000 0.988 55 T CB 1.270 70.154 68.868 0.028 0.000 1.043 55 T HN 0.048 nan 8.240 nan 0.000 0.461 56 L N 1.781 122.944 121.223 -0.099 0.000 2.034 56 L HA -0.222 4.118 4.340 -0.001 0.000 0.217 56 L C 2.870 179.659 176.870 -0.134 0.000 1.077 56 L CA 2.559 57.301 54.840 -0.163 0.000 0.769 56 L CB -0.948 40.976 42.059 -0.226 0.000 0.890 56 L HN 1.019 nan 8.230 nan 0.000 0.435 57 A N -0.564 122.211 122.820 -0.075 0.000 1.908 57 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 57 A C 1.996 179.504 177.584 -0.126 0.000 1.181 57 A CA 2.095 54.084 52.037 -0.079 0.000 0.627 57 A CB -0.544 18.437 19.000 -0.033 0.000 0.818 57 A HN 0.613 nan 8.150 nan 0.000 0.445 58 E N -1.175 118.962 120.200 -0.105 0.000 2.072 58 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 58 E C 2.074 178.389 176.600 -0.474 0.000 0.985 58 E CA 1.254 57.593 56.400 -0.102 0.000 0.801 58 E CB -0.237 29.532 29.700 0.116 0.000 0.750 58 E HN 0.721 nan 8.360 nan 0.000 0.452 59 M N 0.246 119.438 119.600 -0.680 0.000 2.117 59 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 59 M C 2.049 178.032 176.300 -0.530 0.000 1.065 59 M CA 1.572 56.262 55.300 -1.018 0.000 1.114 59 M CB 0.021 32.305 32.600 -0.526 0.000 1.361 59 M HN 0.128 nan 8.290 nan 0.000 0.408 60 M N -0.499 118.903 119.600 -0.329 0.000 2.296 60 M HA -0.189 4.290 4.480 -0.001 0.000 0.265 60 M C 1.838 177.995 176.300 -0.239 0.000 1.064 60 M CA 1.157 56.319 55.300 -0.230 0.000 1.109 60 M CB -0.448 32.051 32.600 -0.169 0.000 1.396 60 M HN 0.256 nan 8.290 nan 0.000 0.430 61 Q N -0.628 118.993 119.800 -0.298 0.000 2.230 61 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 61 Q C 1.553 177.263 176.000 -0.483 0.000 0.963 61 Q CA 1.278 56.855 55.803 -0.376 0.000 0.866 61 Q CB -0.222 28.249 28.738 -0.445 0.000 0.931 61 Q HN 0.594 nan 8.270 nan 0.000 0.452 62 H N -1.676 117.267 119.070 -0.212 0.000 2.874 62 H HA 0.311 4.866 4.556 -0.001 0.000 0.264 62 H C -0.324 174.974 175.328 -0.049 0.000 1.007 62 H CA 0.147 56.135 56.048 -0.101 0.000 1.207 62 H CB 1.431 31.186 29.762 -0.013 0.000 1.487 62 H HN -0.140 nan 8.280 nan 0.000 0.505 63 V N 1.693 121.591 119.914 -0.026 0.000 2.577 63 V HA 0.135 4.255 4.120 -0.001 0.000 0.303 63 V C 0.027 176.105 176.094 -0.026 0.000 1.042 63 V CA -0.996 61.314 62.300 0.018 0.000 0.872 63 V CB 2.659 34.514 31.823 0.053 0.000 0.998 63 V HN 0.067 nan 8.190 nan 0.000 0.423 64 Q N 4.953 124.748 119.800 -0.008 0.000 2.247 64 Q HA 0.390 4.729 4.340 -0.001 0.000 0.288 64 Q C -0.311 175.674 176.000 -0.025 0.000 1.079 64 Q CA 0.657 56.447 55.803 -0.023 0.000 0.932 64 Q CB 0.406 29.139 28.738 -0.008 0.000 1.133 64 Q HN 0.792 nan 8.270 nan 0.000 0.377 65 M N 1.509 121.079 119.600 -0.050 0.000 2.569 65 M HA 0.462 4.942 4.480 -0.001 0.000 0.279 65 M C -1.273 174.969 176.300 -0.097 0.000 1.253 65 M CA -0.795 54.468 55.300 -0.062 0.000 0.867 65 M CB 1.922 34.494 32.600 -0.046 0.000 1.727 65 M HN 0.313 nan 8.290 nan 0.000 0.467 66 D N 0.882 121.200 120.400 -0.137 0.000 2.380 66 D HA 0.432 5.072 4.640 -0.001 0.000 0.212 66 D C 0.307 176.506 176.300 -0.167 0.000 1.021 66 D CA 0.753 54.672 54.000 -0.135 0.000 0.884 66 D CB 1.209 41.934 40.800 -0.124 0.000 1.001 66 D HN 0.695 nan 8.370 nan 0.000 0.506 67 A N 0.179 122.826 122.820 -0.289 0.000 2.594 67 A HA 0.621 4.940 4.320 -0.001 0.000 0.291 67 A C -1.286 176.249 177.584 -0.082 0.000 1.105 67 A CA -0.526 51.355 52.037 -0.259 0.000 0.694 67 A CB 1.808 20.477 19.000 -0.551 0.000 1.291 67 A HN -0.113 nan 8.150 nan 0.000 0.410 68 V N 0.678 120.647 119.914 0.091 0.000 2.656 68 V HA 0.437 4.557 4.120 -0.001 0.000 0.307 68 V C -1.287 174.994 176.094 0.312 0.000 1.051 68 V CA -0.469 61.936 62.300 0.176 0.000 0.893 68 V CB 1.633 33.471 31.823 0.023 0.000 0.999 68 V HN 0.843 nan 8.190 nan 0.000 0.426 69 Y N 5.394 125.792 120.300 0.164 0.000 2.353 69 Y HA 0.645 5.194 4.550 -0.001 0.000 0.340 69 Y C -0.351 175.519 175.900 -0.050 0.000 0.972 69 Y CA -1.088 57.020 58.100 0.013 0.000 1.157 69 Y CB 1.041 39.406 38.460 -0.159 0.000 1.157 69 Y HN 0.560 nan 8.280 nan 0.000 0.495 70 I N 6.949 127.219 120.570 -0.499 0.000 2.306 70 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 70 I C 0.183 175.946 176.117 -0.591 0.000 1.036 70 I CA -0.341 60.706 61.300 -0.422 0.000 1.221 70 I CB 1.150 39.018 38.000 -0.220 0.000 1.385 70 I HN 0.865 nan 8.210 nan 0.000 0.472 71 A N 4.557 127.072 122.820 -0.509 0.000 2.676 71 A HA 0.340 4.660 4.320 -0.001 0.000 0.297 71 A C 0.612 178.180 177.584 -0.026 0.000 1.132 71 A CA -0.373 51.467 52.037 -0.329 0.000 0.972 71 A CB -0.093 18.661 19.000 -0.410 0.000 1.197 71 A HN 0.624 nan 8.150 nan 0.000 0.524 72 S N 0.422 116.191 115.700 0.115 0.000 2.600 72 S HA 0.503 4.972 4.470 -0.001 0.000 0.265 72 S C -2.733 171.988 174.600 0.203 0.000 1.325 72 S CA -1.193 57.118 58.200 0.185 0.000 1.002 72 S CB -0.131 63.285 63.200 0.359 0.000 0.921 72 S HN 0.207 nan 8.310 nan 0.000 0.554 73 P HA 0.074 nan 4.420 nan 0.000 0.265 73 P C 0.582 177.688 177.300 -0.323 0.000 1.187 73 P CA 0.091 63.180 63.100 -0.018 0.000 0.766 73 P CB 0.058 31.786 31.700 0.046 0.000 0.820 74 H N 2.588 121.367 119.070 -0.485 0.000 2.426 74 H HA -0.251 4.304 4.556 -0.001 0.000 0.298 74 H C 1.288 176.239 175.328 -0.629 0.000 1.107 74 H CA 1.897 57.363 56.048 -0.970 0.000 1.298 74 H CB -1.049 28.413 29.762 -0.500 0.000 1.377 74 H HN 0.484 nan 8.280 nan 0.000 0.519 75 Q N -0.186 119.083 119.800 -0.886 0.000 2.297 75 Q HA -0.117 4.222 4.340 -0.001 0.000 0.208 75 Q C 0.853 176.440 176.000 -0.689 0.000 0.981 75 Q CA 1.466 56.855 55.803 -0.690 0.000 0.876 75 Q CB -0.285 27.945 28.738 -0.846 0.000 0.921 75 Q HN 0.544 nan 8.270 nan 0.000 0.446 76 F N -0.480 119.255 119.950 -0.359 0.000 2.727 76 F HA 0.201 4.727 4.527 -0.001 0.000 0.302 76 F C 1.594 177.244 175.800 -0.251 0.000 1.097 76 F CA -0.078 57.694 58.000 -0.380 0.000 1.330 76 F CB 0.006 38.696 39.000 -0.518 0.000 1.084 76 F HN 0.127 nan 8.300 nan 0.000 0.578 77 H N -1.751 117.309 119.070 -0.016 0.000 2.321 77 H HA -0.231 4.325 4.556 -0.001 0.000 0.300 77 H C 2.379 177.727 175.328 0.032 0.000 1.087 77 H CA 1.341 57.416 56.048 0.045 0.000 1.319 77 H CB -0.316 29.480 29.762 0.056 0.000 1.379 77 H HN 0.397 nan 8.280 nan 0.000 0.501 78 C N 1.791 121.166 119.300 0.125 0.000 2.388 78 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 78 C C 2.880 177.905 174.990 0.058 0.000 1.210 78 C CA 1.960 61.017 59.018 0.065 0.000 1.743 78 C CB -0.832 26.915 27.740 0.012 0.000 2.047 78 C HN 0.752 nan 8.230 nan 0.000 0.458 79 E N -1.122 119.096 120.200 0.029 0.000 2.150 79 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 79 E C 1.714 178.393 176.600 0.131 0.000 0.985 79 E CA 1.567 57.995 56.400 0.048 0.000 0.814 79 E CB -0.850 28.864 29.700 0.024 0.000 0.752 79 E HN 0.837 nan 8.360 nan 0.000 0.466 80 H N 0.218 119.340 119.070 0.087 0.000 2.389 80 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 80 H C 2.209 177.548 175.328 0.018 0.000 1.081 80 H CA 1.063 57.142 56.048 0.051 0.000 1.345 80 H CB 0.429 30.232 29.762 0.068 0.000 1.393 80 H HN 0.026 nan 8.280 nan 0.000 0.520 81 V N 0.189 120.193 119.914 0.151 0.000 2.379 81 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 81 V C 2.373 178.494 176.094 0.046 0.000 1.044 81 V CA 1.171 63.514 62.300 0.072 0.000 1.036 81 V CB -0.153 31.705 31.823 0.058 0.000 0.664 81 V HN 0.241 nan 8.190 nan 0.000 0.453 82 V N -0.454 119.489 119.914 0.049 0.000 2.332 82 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 82 V C 2.411 178.516 176.094 0.018 0.000 1.055 82 V CA 2.137 64.453 62.300 0.027 0.000 1.038 82 V CB -0.697 31.141 31.823 0.025 0.000 0.651 82 V HN 0.579 nan 8.190 nan 0.000 0.450 83 Q N -0.470 119.352 119.800 0.037 0.000 2.050 83 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 83 Q C 2.442 178.433 176.000 -0.014 0.000 0.980 83 Q CA 1.785 57.599 55.803 0.018 0.000 0.840 83 Q CB -0.400 28.365 28.738 0.045 0.000 0.898 83 Q HN 0.678 nan 8.270 nan 0.000 0.424 84 A N 0.302 123.114 122.820 -0.013 0.000 1.902 84 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 84 A C 2.251 179.800 177.584 -0.058 0.000 1.181 84 A CA 1.732 53.742 52.037 -0.045 0.000 0.623 84 A CB -0.570 18.407 19.000 -0.039 0.000 0.818 84 A HN 0.262 nan 8.150 nan 0.000 0.443 85 S N -0.122 115.554 115.700 -0.039 0.000 2.370 85 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 85 S C 1.743 176.307 174.600 -0.060 0.000 1.033 85 S CA 1.578 59.748 58.200 -0.051 0.000 1.011 85 S CB -0.340 62.843 63.200 -0.028 0.000 0.852 85 S HN 0.717 nan 8.310 nan 0.000 0.457 86 E N 0.608 120.780 120.200 -0.046 0.000 2.268 86 E HA -0.074 4.276 4.350 -0.001 0.000 0.195 86 E C 1.567 178.130 176.600 -0.062 0.000 0.995 86 E CA 0.562 56.934 56.400 -0.046 0.000 0.836 86 E CB -0.014 29.667 29.700 -0.032 0.000 0.763 86 E HN 0.383 nan 8.360 nan 0.000 0.491 87 Q N -0.448 119.308 119.800 -0.075 0.000 2.403 87 Q HA 0.053 4.392 4.340 -0.001 0.000 0.203 87 Q C 0.962 176.894 176.000 -0.114 0.000 0.932 87 Q CA 0.606 56.354 55.803 -0.091 0.000 0.945 87 Q CB 0.810 29.489 28.738 -0.098 0.000 1.045 87 Q HN 0.382 nan 8.270 nan 0.000 0.511 88 G N 1.324 110.048 108.800 -0.127 0.000 2.221 88 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.265 88 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.265 88 G C -0.139 174.588 174.900 -0.288 0.000 1.041 88 G CA 0.106 45.096 45.100 -0.183 0.000 0.807 88 G HN 0.285 nan 8.290 nan 0.000 0.502 89 L N 0.998 122.069 121.223 -0.252 0.000 2.309 89 L HA 0.477 4.816 4.340 -0.001 0.000 0.282 89 L C 0.857 177.560 176.870 -0.280 0.000 1.036 89 L CA -1.311 53.361 54.840 -0.280 0.000 0.806 89 L CB 0.947 42.913 42.059 -0.154 0.000 1.220 89 L HN 0.185 nan 8.230 nan 0.000 0.429 90 H N 3.523 122.565 119.070 -0.046 0.000 2.607 90 H HA 0.477 5.033 4.556 -0.001 0.000 0.367 90 H C -0.383 174.949 175.328 0.007 0.000 1.181 90 H CA 0.024 56.067 56.048 -0.007 0.000 1.402 90 H CB 1.602 31.370 29.762 0.010 0.000 1.474 90 H HN 0.379 nan 8.280 nan 0.000 0.596 91 I N 1.818 122.497 120.570 0.181 0.000 2.686 91 I HA 0.262 4.432 4.170 -0.001 0.000 0.295 91 I C -0.359 175.860 176.117 0.171 0.000 1.114 91 I CA -0.464 60.922 61.300 0.143 0.000 1.038 91 I CB 2.251 40.298 38.000 0.079 0.000 1.238 91 I HN 0.242 nan 8.210 nan 0.000 0.420 92 I N 5.830 126.530 120.570 0.216 0.000 2.433 92 I HA 0.492 4.661 4.170 -0.001 0.000 0.292 92 I C -0.798 175.381 176.117 0.103 0.000 1.001 92 I CA -0.914 60.501 61.300 0.193 0.000 1.119 92 I CB 1.901 40.067 38.000 0.277 0.000 1.289 92 I HN 0.163 nan 8.210 nan 0.000 0.438 93 V N 3.727 123.650 119.914 0.014 0.000 2.540 93 V HA 0.453 4.572 4.120 -0.001 0.000 0.302 93 V C -0.045 175.973 176.094 -0.127 0.000 1.035 93 V CA -1.016 61.190 62.300 -0.157 0.000 0.873 93 V CB 1.534 33.235 31.823 -0.204 0.000 0.992 93 V HN 0.548 nan 8.190 nan 0.000 0.428 94 E N 2.554 122.623 120.200 -0.219 0.000 2.404 94 E HA 0.183 4.533 4.350 -0.001 0.000 0.261 94 E C -0.100 176.539 176.600 0.064 0.000 1.074 94 E CA -0.361 56.031 56.400 -0.013 0.000 0.917 94 E CB 1.202 30.929 29.700 0.045 0.000 0.965 94 E HN 0.857 nan 8.360 nan 0.000 0.433 95 K N 1.221 121.693 120.400 0.120 0.000 2.237 95 K HA 0.348 4.667 4.320 -0.001 0.000 0.270 95 K C -2.553 174.139 176.600 0.154 0.000 1.015 95 K CA -1.379 54.976 56.287 0.113 0.000 0.949 95 K CB -0.104 32.414 32.500 0.030 0.000 0.976 95 K HN 0.006 nan 8.250 nan 0.000 0.472 96 P HA -0.019 nan 4.420 nan 0.000 0.271 96 P C 0.535 177.954 177.300 0.198 0.000 1.216 96 P CA -0.468 62.668 63.100 0.060 0.000 0.771 96 P CB 0.655 32.269 31.700 -0.142 0.000 0.864 97 L N 1.590 122.897 121.223 0.140 0.000 1.956 97 L HA -0.119 4.221 4.340 -0.001 0.000 0.216 97 L C 0.448 177.458 176.870 0.235 0.000 1.073 97 L CA 2.346 57.290 54.840 0.173 0.000 0.762 97 L CB -0.244 41.876 42.059 0.102 0.000 0.889 97 L HN 0.536 nan 8.230 nan 0.000 0.433 98 T N -3.797 110.801 114.554 0.074 0.000 2.749 98 T HA 0.282 4.631 4.350 -0.001 0.000 0.310 98 T C -0.068 174.553 174.700 -0.133 0.000 1.496 98 T CA -0.829 61.272 62.100 0.001 0.000 1.006 98 T CB 1.684 70.556 68.868 0.007 0.000 1.457 98 T HN -0.167 nan 8.240 nan 0.000 0.497 99 L N 1.072 122.168 121.223 -0.211 0.000 2.585 99 L HA 0.398 4.738 4.340 -0.001 0.000 0.226 99 L C 1.102 177.896 176.870 -0.127 0.000 1.113 99 L CA 0.694 55.351 54.840 -0.306 0.000 0.876 99 L CB 0.104 41.905 42.059 -0.430 0.000 1.072 99 L HN 0.830 nan 8.230 nan 0.000 0.468 100 S N -1.042 114.613 115.700 -0.075 0.000 2.498 100 S HA 0.361 4.831 4.470 -0.001 0.000 0.317 100 S C 1.209 175.798 174.600 -0.018 0.000 1.090 100 S CA -0.644 57.531 58.200 -0.042 0.000 1.089 100 S CB 1.122 64.295 63.200 -0.046 0.000 0.997 100 S HN 0.189 nan 8.310 nan 0.000 0.470 101 R N 2.618 123.112 120.500 -0.010 0.000 2.103 101 R HA -0.100 4.239 4.340 -0.001 0.000 0.242 101 R C 1.104 177.402 176.300 -0.003 0.000 1.142 101 R CA 2.160 58.258 56.100 -0.003 0.000 0.960 101 R CB -0.254 30.044 30.300 -0.003 0.000 0.858 101 R HN 0.655 nan 8.270 nan 0.000 0.439 102 D N 0.495 120.890 120.400 -0.008 0.000 2.097 102 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 102 D C 1.762 178.059 176.300 -0.006 0.000 0.989 102 D CA 1.178 55.173 54.000 -0.008 0.000 0.827 102 D CB -0.180 40.613 40.800 -0.013 0.000 0.966 102 D HN 0.347 nan 8.370 nan 0.000 0.456 103 E N 0.753 120.948 120.200 -0.010 0.000 2.049 103 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 103 E C 2.146 178.753 176.600 0.011 0.000 1.007 103 E CA 1.155 57.553 56.400 -0.004 0.000 0.809 103 E CB -0.134 29.560 29.700 -0.010 0.000 0.749 103 E HN 0.193 nan 8.360 nan 0.000 0.450 104 A N 1.653 124.481 122.820 0.013 0.000 1.986 104 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 104 A C 1.682 179.280 177.584 0.022 0.000 1.171 104 A CA 1.941 53.992 52.037 0.024 0.000 0.640 104 A CB -0.386 18.628 19.000 0.024 0.000 0.811 104 A HN 0.133 nan 8.150 nan 0.000 0.451 105 D N -0.709 119.699 120.400 0.014 0.000 2.149 105 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 105 D C 2.190 178.497 176.300 0.011 0.000 0.972 105 D CA 0.902 54.909 54.000 0.012 0.000 0.835 105 D CB -0.333 40.471 40.800 0.006 0.000 0.966 105 D HN 0.443 nan 8.370 nan 0.000 0.476 106 R N -0.153 120.352 120.500 0.009 0.000 2.120 106 R HA 0.005 4.344 4.340 -0.001 0.000 0.234 106 R C 2.345 178.653 176.300 0.014 0.000 1.123 106 R CA 0.831 56.936 56.100 0.008 0.000 0.975 106 R CB -0.141 30.162 30.300 0.004 0.000 0.866 106 R HN 0.243 nan 8.270 nan 0.000 0.446 107 M N -0.012 119.601 119.600 0.021 0.000 2.099 107 M HA -0.120 4.360 4.480 -0.001 0.000 0.262 107 M C 2.189 178.505 176.300 0.026 0.000 1.067 107 M CA 1.594 56.912 55.300 0.029 0.000 1.124 107 M CB -0.190 32.434 32.600 0.040 0.000 1.353 107 M HN 0.080 nan 8.290 nan 0.000 0.410 108 I N 0.204 120.791 120.570 0.028 0.000 2.179 108 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 108 I C 2.180 178.307 176.117 0.016 0.000 1.088 108 I CA 1.552 62.868 61.300 0.027 0.000 1.357 108 I CB -0.394 37.624 38.000 0.030 0.000 1.051 108 I HN 0.333 nan 8.210 nan 0.000 0.409 109 E N 0.773 120.980 120.200 0.012 0.000 2.072 109 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 109 E C 2.334 178.934 176.600 0.000 0.000 0.985 109 E CA 1.205 57.608 56.400 0.005 0.000 0.801 109 E CB -0.201 29.501 29.700 0.004 0.000 0.750 109 E HN 0.517 nan 8.360 nan 0.000 0.452 110 A N 0.947 123.769 122.820 0.002 0.000 1.873 110 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 110 A C 2.502 180.081 177.584 -0.009 0.000 1.186 110 A CA 1.104 53.139 52.037 -0.003 0.000 0.616 110 A CB -0.659 18.342 19.000 0.001 0.000 0.823 110 A HN 0.115 nan 8.150 nan 0.000 0.442 111 V N 0.129 120.042 119.914 -0.002 0.000 2.343 111 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 111 V C 2.446 178.528 176.094 -0.020 0.000 1.051 111 V CA 2.336 64.632 62.300 -0.007 0.000 1.036 111 V CB -0.787 31.044 31.823 0.013 0.000 0.654 111 V HN 0.643 nan 8.190 nan 0.000 0.451 112 E N -0.199 119.994 120.200 -0.012 0.000 2.047 112 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 112 E C 2.441 179.026 176.600 -0.024 0.000 0.987 112 E CA 1.131 57.520 56.400 -0.017 0.000 0.799 112 E CB -0.226 29.471 29.700 -0.004 0.000 0.752 112 E HN 0.424 nan 8.360 nan 0.000 0.449 113 R N 0.795 121.283 120.500 -0.019 0.000 2.120 113 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 113 R C 2.073 178.354 176.300 -0.031 0.000 1.123 113 R CA 1.238 57.325 56.100 -0.022 0.000 0.975 113 R CB -0.115 30.175 30.300 -0.017 0.000 0.866 113 R HN 0.126 nan 8.270 nan 0.000 0.446 114 A N -0.242 122.556 122.820 -0.038 0.000 2.067 114 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 114 A C 1.561 179.106 177.584 -0.065 0.000 1.156 114 A CA 1.031 53.036 52.037 -0.052 0.000 0.683 114 A CB -0.310 18.654 19.000 -0.060 0.000 0.808 114 A HN 0.596 nan 8.150 nan 0.000 0.455 115 G N -1.137 107.622 108.800 -0.068 0.000 2.136 115 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.242 115 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.242 115 G C 0.438 175.258 174.900 -0.134 0.000 0.989 115 G CA 0.735 45.780 45.100 -0.091 0.000 0.682 115 G HN 1.749 nan 8.290 nan 0.000 0.522 116 V N -2.645 117.202 119.914 -0.110 0.000 2.997 116 V HA 0.854 4.973 4.120 -0.001 0.000 0.311 116 V C 0.429 176.485 176.094 -0.064 0.000 1.066 116 V CA -1.252 61.023 62.300 -0.041 0.000 1.039 116 V CB 1.165 32.942 31.823 -0.077 0.000 1.081 116 V HN 0.311 nan 8.190 nan 0.000 0.467 117 H N 1.921 121.216 119.070 0.375 0.000 2.467 117 H HA 0.749 5.304 4.556 -0.001 0.000 0.331 117 H C -0.349 175.049 175.328 0.117 0.000 1.120 117 H CA -0.206 55.917 56.048 0.125 0.000 1.270 117 H CB 1.664 31.391 29.762 -0.058 0.000 1.466 117 H HN 0.853 nan 8.280 nan 0.000 0.504 118 L N 3.413 124.748 121.223 0.187 0.000 2.408 118 L HA 0.639 4.978 4.340 -0.001 0.000 0.268 118 L C -1.517 175.409 176.870 0.093 0.000 0.986 118 L CA -0.773 54.142 54.840 0.124 0.000 0.820 118 L CB 1.407 43.518 42.059 0.086 0.000 1.303 118 L HN 0.444 nan 8.230 nan 0.000 0.411 119 V N 4.646 124.609 119.914 0.081 0.000 2.735 119 V HA 0.546 4.665 4.120 -0.001 0.000 0.310 119 V C -0.706 175.429 176.094 0.069 0.000 1.061 119 V CA -0.654 61.678 62.300 0.054 0.000 0.913 119 V CB 2.258 34.111 31.823 0.049 0.000 1.005 119 V HN 0.554 nan 8.190 nan 0.000 0.428 120 V N 2.897 122.856 119.914 0.076 0.000 2.459 120 V HA 0.972 5.091 4.120 -0.001 0.000 0.295 120 V C 0.452 176.665 176.094 0.198 0.000 1.029 120 V CA 0.678 63.045 62.300 0.111 0.000 0.874 120 V CB 1.326 33.221 31.823 0.119 0.000 0.985 120 V HN 1.119 nan 8.190 nan 0.000 0.438 121 G N 2.362 111.281 108.800 0.198 0.000 5.068 121 G HA2 0.359 4.319 3.960 -0.001 0.000 0.218 121 G HA3 0.359 4.319 3.960 -0.001 0.000 0.218 121 G C 0.052 175.036 174.900 0.141 0.000 0.891 121 G CA 0.472 45.655 45.100 0.139 0.000 0.776 121 G HN 1.467 nan 8.290 nan 0.000 0.284 122 T N 0.707 115.297 114.554 0.060 0.000 3.912 122 T HA -0.121 4.228 4.350 -0.001 0.000 0.379 122 T C 0.504 175.365 174.700 0.269 0.000 0.760 122 T CA 0.529 62.676 62.100 0.077 0.000 2.056 122 T CB -1.954 66.917 68.868 0.006 0.000 1.789 122 T HN 1.606 nan 8.240 nan 0.000 0.857 123 S N 0.909 116.886 115.700 0.461 0.000 2.669 123 S HA 0.538 5.007 4.470 -0.001 0.000 0.270 123 S C 1.346 176.062 174.600 0.193 0.000 1.225 123 S CA -1.045 57.370 58.200 0.358 0.000 0.991 123 S CB 1.346 64.709 63.200 0.272 0.000 0.987 123 S HN 0.429 nan 8.310 nan 0.000 0.552 124 R N 0.895 121.393 120.500 -0.003 0.000 2.285 124 R HA -0.031 4.309 4.340 -0.001 0.000 0.213 124 R C 2.260 178.553 176.300 -0.011 0.000 1.068 124 R CA 1.102 57.121 56.100 -0.136 0.000 1.004 124 R CB -0.977 29.071 30.300 -0.419 0.000 0.873 124 R HN 0.903 nan 8.270 nan 0.000 0.467 125 S N -0.157 115.550 115.700 0.012 0.000 2.481 125 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 125 S C 1.478 175.997 174.600 -0.134 0.000 0.996 125 S CA 0.545 58.721 58.200 -0.041 0.000 0.942 125 S CB -0.343 62.850 63.200 -0.012 0.000 0.768 125 S HN 0.386 nan 8.310 nan 0.000 0.520 126 H N 1.224 120.307 119.070 0.022 0.000 2.529 126 H HA 0.156 4.712 4.556 -0.001 0.000 0.277 126 H C -0.281 175.064 175.328 0.028 0.000 0.999 126 H CA 0.637 56.693 56.048 0.014 0.000 1.256 126 H CB -0.459 29.309 29.762 0.010 0.000 1.402 126 H HN 0.445 nan 8.280 nan 0.000 0.566 127 D N 1.973 122.443 120.400 0.117 0.000 2.583 127 D HA -0.058 4.582 4.640 -0.001 0.000 0.232 127 D C -1.351 174.980 176.300 0.052 0.000 1.128 127 D CA -0.968 53.080 54.000 0.079 0.000 0.859 127 D CB 0.886 41.718 40.800 0.052 0.000 1.169 127 D HN 0.163 nan 8.370 nan 0.000 0.481 128 P HA -0.147 nan 4.420 nan 0.000 0.220 128 P C 1.592 178.886 177.300 -0.011 0.000 1.148 128 P CA 0.691 63.795 63.100 0.007 0.000 0.803 128 P CB 0.096 31.774 31.700 -0.036 0.000 0.782 129 V N -3.139 116.763 119.914 -0.019 0.000 2.407 129 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 129 V C 2.027 178.139 176.094 0.031 0.000 1.055 129 V CA 1.914 64.218 62.300 0.008 0.000 1.049 129 V CB -1.809 30.036 31.823 0.037 0.000 0.662 129 V HN -0.037 nan 8.190 nan 0.000 0.455 130 V N 0.526 120.461 119.914 0.035 0.000 2.379 130 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 130 V C 2.853 178.965 176.094 0.030 0.000 1.044 130 V CA 2.397 64.721 62.300 0.038 0.000 1.036 130 V CB -0.937 30.908 31.823 0.036 0.000 0.664 130 V HN 0.589 nan 8.190 nan 0.000 0.453 131 R N 0.103 120.616 120.500 0.022 0.000 2.096 131 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 131 R C 2.285 178.598 176.300 0.022 0.000 1.127 131 R CA 2.052 58.163 56.100 0.019 0.000 0.968 131 R CB -0.408 29.906 30.300 0.022 0.000 0.861 131 R HN 0.551 nan 8.270 nan 0.000 0.440 132 T N 1.298 115.864 114.554 0.020 0.000 2.777 132 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 132 T C 1.787 176.503 174.700 0.027 0.000 1.040 132 T CA 1.290 63.401 62.100 0.018 0.000 1.141 132 T CB -0.128 68.745 68.868 0.008 0.000 0.868 132 T HN 0.163 nan 8.240 nan 0.000 0.444 133 L N 0.594 121.838 121.223 0.035 0.000 2.046 133 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 133 L C 2.882 179.777 176.870 0.042 0.000 1.077 133 L CA 1.384 56.250 54.840 0.044 0.000 0.747 133 L CB -0.508 41.583 42.059 0.054 0.000 0.896 133 L HN 0.167 nan 8.230 nan 0.000 0.432 134 R N 0.435 120.958 120.500 0.039 0.000 2.080 134 R HA -0.218 4.121 4.340 -0.001 0.000 0.236 134 R C 2.360 178.680 176.300 0.033 0.000 1.137 134 R CA 1.684 57.807 56.100 0.038 0.000 0.943 134 R CB -0.385 29.937 30.300 0.036 0.000 0.846 134 R HN 0.325 nan 8.270 nan 0.000 0.431 135 A N 1.215 124.052 122.820 0.028 0.000 1.917 135 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 135 A C 2.229 179.829 177.584 0.027 0.000 1.182 135 A CA 1.855 53.907 52.037 0.024 0.000 0.633 135 A CB -0.639 18.373 19.000 0.020 0.000 0.819 135 A HN 0.439 nan 8.150 nan 0.000 0.448 136 I N -0.682 119.906 120.570 0.030 0.000 2.226 136 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 136 I C 2.377 178.517 176.117 0.038 0.000 1.100 136 I CA 1.185 62.504 61.300 0.033 0.000 1.374 136 I CB -0.327 37.694 38.000 0.036 0.000 1.057 136 I HN 0.179 nan 8.210 nan 0.000 0.413 137 V N 0.301 120.238 119.914 0.040 0.000 2.261 137 V HA -0.337 3.782 4.120 -0.001 0.000 0.246 137 V C 2.421 178.537 176.094 0.037 0.000 1.047 137 V CA 1.968 64.292 62.300 0.040 0.000 1.015 137 V CB -0.785 31.062 31.823 0.040 0.000 0.642 137 V HN 0.454 nan 8.190 nan 0.000 0.446 138 Q N -0.477 119.343 119.800 0.034 0.000 2.096 138 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 138 Q C 2.455 178.473 176.000 0.030 0.000 0.982 138 Q CA 1.700 57.521 55.803 0.031 0.000 0.850 138 Q CB -0.339 28.416 28.738 0.028 0.000 0.901 138 Q HN 0.622 nan 8.270 nan 0.000 0.422 139 E N -0.198 120.019 120.200 0.029 0.000 2.147 139 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 139 E C 1.273 177.892 176.600 0.033 0.000 1.005 139 E CA 1.671 58.087 56.400 0.028 0.000 0.810 139 E CB -0.123 29.592 29.700 0.026 0.000 0.736 139 E HN 0.505 nan 8.360 nan 0.000 0.460 140 G N -0.795 108.029 108.800 0.041 0.000 2.232 140 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 140 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 140 G C 1.376 176.318 174.900 0.071 0.000 0.996 140 G CA 0.746 45.876 45.100 0.049 0.000 0.626 140 G HN 0.341 nan 8.290 nan 0.000 0.509 141 S N -0.386 115.354 115.700 0.066 0.000 2.395 141 S HA 0.071 4.541 4.470 -0.001 0.000 0.225 141 S C 2.245 176.928 174.600 0.139 0.000 1.027 141 S CA 1.270 59.516 58.200 0.075 0.000 0.965 141 S CB 0.016 63.240 63.200 0.041 0.000 0.812 141 S HN 0.464 nan 8.310 nan 0.000 0.482 142 V N 1.149 121.135 119.914 0.120 0.000 2.913 142 V HA 0.084 4.204 4.120 -0.001 0.000 0.260 142 V C 1.294 177.471 176.094 0.138 0.000 1.098 142 V CA 0.971 63.355 62.300 0.139 0.000 1.121 142 V CB -1.380 30.495 31.823 0.086 0.000 0.714 142 V HN 0.675 nan 8.190 nan 0.000 0.487 143 G N -0.009 108.868 108.800 0.128 0.000 2.725 143 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 143 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 143 G C -0.302 174.593 174.900 -0.008 0.000 1.357 143 G CA -0.573 44.545 45.100 0.031 0.000 0.866 143 G HN 0.343 nan 8.290 nan 0.000 0.548 144 R N -0.756 119.722 120.500 -0.037 0.000 2.590 144 R HA 0.326 4.665 4.340 -0.001 0.000 0.274 144 R C 0.598 176.886 176.300 -0.020 0.000 1.061 144 R CA -0.341 55.747 56.100 -0.020 0.000 1.081 144 R CB 0.704 30.991 30.300 -0.022 0.000 0.984 144 R HN 0.461 nan 8.270 nan 0.000 0.448 145 V N 2.364 122.278 119.914 -0.001 0.000 2.529 145 V HA -0.082 4.038 4.120 -0.001 0.000 0.292 145 V C 1.464 177.556 176.094 -0.002 0.000 1.028 145 V CA 0.679 62.982 62.300 0.005 0.000 1.074 145 V CB 1.379 33.211 31.823 0.016 0.000 0.958 145 V HN 0.889 nan 8.190 nan 0.000 0.481 146 S N 4.552 120.250 115.700 -0.003 0.000 2.468 146 S HA 0.325 4.795 4.470 -0.001 0.000 0.226 146 S C 0.374 174.976 174.600 0.004 0.000 1.051 146 S CA 0.476 58.674 58.200 -0.004 0.000 0.943 146 S CB 0.093 63.287 63.200 -0.010 0.000 0.810 146 S HN 0.805 nan 8.310 nan 0.000 0.509 147 M N 0.161 119.768 119.600 0.012 0.000 2.490 147 M HA 0.561 5.041 4.480 -0.001 0.000 0.286 147 M C -2.489 173.829 176.300 0.030 0.000 1.185 147 M CA -0.851 54.461 55.300 0.019 0.000 0.912 147 M CB 1.424 34.034 32.600 0.017 0.000 1.744 147 M HN -0.031 nan 8.290 nan 0.000 0.494 148 L N 2.269 123.513 121.223 0.036 0.000 2.333 148 L HA 0.700 5.040 4.340 -0.001 0.000 0.269 148 L C -0.747 176.163 176.870 0.065 0.000 1.010 148 L CA -0.302 54.568 54.840 0.050 0.000 0.818 148 L CB 2.034 44.122 42.059 0.048 0.000 1.306 148 L HN 0.825 nan 8.230 nan 0.000 0.430 149 N N 0.647 119.399 118.700 0.087 0.000 2.504 149 N HA 0.479 5.219 4.740 -0.001 0.000 0.280 149 N C -1.809 173.792 175.510 0.152 0.000 1.052 149 N CA -0.296 52.834 53.050 0.132 0.000 0.887 149 N CB 1.199 39.778 38.487 0.152 0.000 1.323 149 N HN 0.521 nan 8.380 nan 0.000 0.509 150 C N 3.850 123.243 119.300 0.157 0.000 2.408 150 C HA 0.808 5.268 4.460 -0.001 0.000 0.321 150 C C -0.696 174.407 174.990 0.189 0.000 1.245 150 C CA -0.813 58.260 59.018 0.091 0.000 1.523 150 C CB -0.906 26.887 27.740 0.088 0.000 2.178 150 C HN 0.648 nan 8.230 nan 0.000 0.488 151 F N 0.987 120.976 119.950 0.064 0.000 2.626 151 F HA 0.793 5.320 4.527 -0.001 0.000 0.311 151 F C -0.948 174.830 175.800 -0.037 0.000 1.088 151 F CA -1.064 56.956 58.000 0.033 0.000 0.949 151 F CB 1.402 40.491 39.000 0.149 0.000 1.322 151 F HN 0.384 nan 8.300 nan 0.000 0.461 152 N N 1.197 119.837 118.700 -0.100 0.000 2.542 152 N HA 0.331 5.071 4.740 -0.001 0.000 0.288 152 N C -2.351 172.846 175.510 -0.522 0.000 1.115 152 N CA -0.607 52.229 53.050 -0.357 0.000 0.924 152 N CB 1.258 39.328 38.487 -0.696 0.000 1.526 152 N HN 0.659 nan 8.380 nan 0.000 0.515 153 Y N 1.014 121.181 120.300 -0.221 0.000 2.360 153 Y HA 0.650 5.200 4.550 -0.001 0.000 0.337 153 Y C 0.851 176.601 175.900 -0.249 0.000 1.039 153 Y CA -0.313 57.672 58.100 -0.191 0.000 1.109 153 Y CB 2.200 40.747 38.460 0.145 0.000 1.201 153 Y HN 0.290 nan 8.280 nan 0.000 0.458 154 T N 0.776 115.265 114.554 -0.108 0.000 2.762 154 T HA 0.189 4.539 4.350 -0.001 0.000 0.301 154 T C -0.820 173.921 174.700 0.068 0.000 1.299 154 T CA -0.751 61.309 62.100 -0.066 0.000 1.005 154 T CB 1.329 70.114 68.868 -0.137 0.000 1.377 154 T HN 0.662 nan 8.240 nan 0.000 0.504 155 D N -0.127 120.351 120.400 0.131 0.000 2.501 155 D HA 0.113 4.752 4.640 -0.001 0.000 0.226 155 D C 1.104 177.538 176.300 0.222 0.000 1.198 155 D CA -0.387 53.721 54.000 0.181 0.000 0.830 155 D CB -0.429 40.455 40.800 0.140 0.000 1.014 155 D HN 0.367 nan 8.370 nan 0.000 0.496 156 F N 0.972 120.975 119.950 0.088 0.000 2.095 156 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 156 F C 1.688 177.481 175.800 -0.012 0.000 1.104 156 F CA 1.177 59.216 58.000 0.064 0.000 1.232 156 F CB -0.049 39.028 39.000 0.128 0.000 0.987 156 F HN 0.108 nan 8.300 nan 0.000 0.475 157 L N -0.612 120.649 121.223 0.062 0.000 2.265 157 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 157 L C 0.985 177.546 176.870 -0.516 0.000 1.117 157 L CA 1.641 56.314 54.840 -0.279 0.000 0.782 157 L CB -0.812 41.059 42.059 -0.313 0.000 0.914 157 L HN 0.273 nan 8.230 nan 0.000 0.441 158 Y N -0.821 119.447 120.300 -0.054 0.000 2.571 158 Y HA 0.289 4.838 4.550 -0.001 0.000 0.275 158 Y C 0.892 176.762 175.900 -0.050 0.000 1.179 158 Y CA -0.630 57.453 58.100 -0.029 0.000 1.242 158 Y CB -0.125 38.348 38.460 0.022 0.000 1.126 158 Y HN -0.015 nan 8.280 nan 0.000 0.524 159 R N 0.975 121.440 120.500 -0.058 0.000 2.615 159 R HA 0.214 4.554 4.340 -0.001 0.000 0.270 159 R C -2.599 173.643 176.300 -0.097 0.000 1.081 159 R CA -1.777 54.283 56.100 -0.066 0.000 1.154 159 R CB -0.327 29.861 30.300 -0.187 0.000 1.063 159 R HN -0.098 nan 8.270 nan 0.000 0.519 160 P HA 0.086 nan 4.420 nan 0.000 0.271 160 P C -0.773 176.477 177.300 -0.085 0.000 1.226 160 P CA 0.410 63.506 63.100 -0.007 0.000 0.765 160 P CB 0.692 32.448 31.700 0.093 0.000 0.835 161 R N 3.032 123.481 120.500 -0.085 0.000 2.795 161 R HA 0.458 4.797 4.340 -0.001 0.000 0.275 161 R C 0.217 176.487 176.300 -0.051 0.000 0.981 161 R CA -0.965 55.072 56.100 -0.104 0.000 0.917 161 R CB 2.029 32.239 30.300 -0.150 0.000 1.202 161 R HN 0.451 nan 8.270 nan 0.000 0.469 162 R N 1.883 122.359 120.500 -0.040 0.000 2.582 162 R HA 0.160 4.499 4.340 -0.001 0.000 0.271 162 R C -1.299 174.990 176.300 -0.019 0.000 1.078 162 R CA -1.492 54.598 56.100 -0.017 0.000 1.127 162 R CB 0.564 30.861 30.300 -0.005 0.000 1.038 162 R HN 0.320 nan 8.270 nan 0.000 0.500 163 P HA -0.194 nan 4.420 nan 0.000 0.221 163 P C 0.667 177.965 177.300 -0.003 0.000 1.150 163 P CA 1.290 64.385 63.100 -0.007 0.000 0.800 163 P CB 0.129 31.829 31.700 -0.001 0.000 0.787 164 E N 1.305 121.505 120.200 -0.000 0.000 2.265 164 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 164 E C 1.363 177.974 176.600 0.018 0.000 0.996 164 E CA 1.108 57.512 56.400 0.006 0.000 0.832 164 E CB -0.904 28.797 29.700 0.001 0.000 0.756 164 E HN 0.381 nan 8.360 nan 0.000 0.491 165 E N 0.492 120.697 120.200 0.008 0.000 2.418 165 E HA 0.033 4.382 4.350 -0.001 0.000 0.197 165 E C 1.157 177.763 176.600 0.011 0.000 1.026 165 E CA 0.239 56.648 56.400 0.015 0.000 0.862 165 E CB 0.015 29.701 29.700 -0.022 0.000 0.799 165 E HN 0.313 nan 8.360 nan 0.000 0.518 166 L N 0.930 122.151 121.223 -0.002 0.000 2.848 166 L HA 0.238 4.578 4.340 -0.001 0.000 0.240 166 L C 0.048 176.930 176.870 0.020 0.000 1.232 166 L CA -0.245 54.595 54.840 0.000 0.000 1.031 166 L CB 0.236 42.281 42.059 -0.022 0.000 1.338 166 L HN -0.106 nan 8.230 nan 0.000 0.509 167 D N -0.702 119.718 120.400 0.033 0.000 2.421 167 D HA 0.148 4.787 4.640 -0.001 0.000 0.254 167 D C 1.015 177.350 176.300 0.059 0.000 1.238 167 D CA -0.234 53.789 54.000 0.038 0.000 0.919 167 D CB 1.591 42.406 40.800 0.025 0.000 1.152 167 D HN -0.123 nan 8.370 nan 0.000 0.552 168 T N 1.004 115.601 114.554 0.072 0.000 2.721 168 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 168 T C 1.900 176.672 174.700 0.120 0.000 1.038 168 T CA 2.015 64.186 62.100 0.119 0.000 1.145 168 T CB -0.099 68.824 68.868 0.092 0.000 0.858 168 T HN 0.538 nan 8.240 nan 0.000 0.459 169 S N 1.258 116.997 115.700 0.066 0.000 2.442 169 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 169 S C 1.594 176.197 174.600 0.006 0.000 1.007 169 S CA 0.708 58.929 58.200 0.036 0.000 0.965 169 S CB -0.202 63.010 63.200 0.020 0.000 0.773 169 S HN 0.407 nan 8.310 nan 0.000 0.504 170 K N 0.496 120.906 120.400 0.017 0.000 2.397 170 K HA 0.328 4.648 4.320 -0.001 0.000 0.202 170 K C 1.149 177.779 176.600 0.050 0.000 1.022 170 K CA 0.523 56.824 56.287 0.022 0.000 1.141 170 K CB 0.422 32.936 32.500 0.024 0.000 0.857 170 K HN 0.562 nan 8.250 nan 0.000 0.514 171 G N 1.071 109.836 108.800 -0.058 0.000 2.163 171 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.213 171 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.213 171 G C 0.453 175.371 174.900 0.029 0.000 0.991 171 G CA -0.227 44.734 45.100 -0.233 0.000 0.653 171 G HN 0.495 nan 8.290 nan 0.000 0.518 172 G N -0.602 108.266 108.800 0.113 0.000 2.562 172 G HA2 0.793 4.752 3.960 -0.001 0.000 0.275 172 G HA3 0.793 4.752 3.960 -0.001 0.000 0.275 172 G C 0.911 175.914 174.900 0.173 0.000 1.196 172 G CA 0.999 46.180 45.100 0.135 0.000 0.908 172 G HN 1.966 nan 8.290 nan 0.000 0.524 173 G N -0.950 107.966 108.800 0.193 0.000 2.757 173 G HA2 0.001 3.960 3.960 -0.001 0.000 0.638 173 G HA3 0.001 3.960 3.960 -0.001 0.000 0.638 173 G C 0.818 175.710 174.900 -0.014 0.000 1.344 173 G CA 0.345 45.536 45.100 0.153 0.000 0.855 173 G HN 1.721 nan 8.290 nan 0.000 0.537 174 I N -1.792 118.657 120.570 -0.202 0.000 2.830 174 I HA 0.111 4.280 4.170 -0.001 0.000 0.263 174 I C 2.225 178.064 176.117 -0.462 0.000 1.230 174 I CA 0.793 61.767 61.300 -0.544 0.000 1.480 174 I CB -0.261 37.328 38.000 -0.684 0.000 1.095 174 I HN 0.415 nan 8.210 nan 0.000 0.455 175 I N 0.853 121.199 120.570 -0.374 0.000 2.315 175 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 175 I C 2.037 177.862 176.117 -0.487 0.000 1.117 175 I CA 1.683 62.697 61.300 -0.478 0.000 1.404 175 I CB -1.423 36.191 38.000 -0.643 0.000 1.071 175 I HN 0.299 nan 8.210 nan 0.000 0.419 176 Y N 0.051 120.228 120.300 -0.205 0.000 2.481 176 Y HA 0.177 4.727 4.550 -0.001 0.000 0.258 176 Y C 1.970 177.736 175.900 -0.224 0.000 1.103 176 Y CA 0.136 58.115 58.100 -0.202 0.000 1.287 176 Y CB -0.244 38.102 38.460 -0.191 0.000 1.108 176 Y HN 0.207 nan 8.280 nan 0.000 0.529 177 N N -1.109 117.521 118.700 -0.116 0.000 2.197 177 N HA 0.040 4.780 4.740 -0.001 0.000 0.201 177 N C 0.985 176.292 175.510 -0.338 0.000 1.148 177 N CA 0.379 53.348 53.050 -0.135 0.000 0.883 177 N CB 0.700 39.233 38.487 0.076 0.000 1.012 177 N HN 0.334 nan 8.380 nan 0.000 0.507 178 Q N -0.263 119.239 119.800 -0.496 0.000 2.536 178 Q HA 0.222 4.561 4.340 -0.001 0.000 0.212 178 Q C 1.687 177.460 176.000 -0.377 0.000 0.743 178 Q CA -0.106 55.410 55.803 -0.478 0.000 0.929 178 Q CB 0.015 28.181 28.738 -0.952 0.000 1.313 178 Q HN 0.019 nan 8.270 nan 0.000 0.524 179 L N 2.127 123.107 121.223 -0.404 0.000 2.081 179 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 179 L C -0.808 175.938 176.870 -0.207 0.000 1.080 179 L CA 2.041 56.738 54.840 -0.239 0.000 0.754 179 L CB -1.785 40.123 42.059 -0.251 0.000 0.893 179 L HN 0.141 nan 8.230 nan 0.000 0.433 180 P HA -0.150 nan 4.420 nan 0.000 0.219 180 P C 1.436 178.595 177.300 -0.235 0.000 1.146 180 P CA 1.267 64.219 63.100 -0.247 0.000 0.808 180 P CB -0.116 31.429 31.700 -0.259 0.000 0.779 181 H N -0.512 118.390 119.070 -0.279 0.000 2.387 181 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 181 H C 1.935 177.121 175.328 -0.238 0.000 1.090 181 H CA 1.352 57.149 56.048 -0.419 0.000 1.332 181 H CB -0.548 28.549 29.762 -1.108 0.000 1.386 181 H HN 0.339 nan 8.280 nan 0.000 0.516 182 Q N -0.136 119.668 119.800 0.007 0.000 2.096 182 Q HA -0.002 4.337 4.340 -0.001 0.000 0.197 182 Q C 2.556 178.575 176.000 0.031 0.000 0.964 182 Q CA 0.701 56.563 55.803 0.098 0.000 0.838 182 Q CB 0.218 29.060 28.738 0.174 0.000 0.906 182 Q HN 0.386 nan 8.270 nan 0.000 0.444 183 I N 1.224 121.779 120.570 -0.024 0.000 2.179 183 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 183 I C 1.524 177.609 176.117 -0.054 0.000 1.088 183 I CA 1.053 62.317 61.300 -0.060 0.000 1.357 183 I CB -0.237 37.697 38.000 -0.109 0.000 1.051 183 I HN 0.148 nan 8.210 nan 0.000 0.409 184 D N 0.461 120.858 120.400 -0.005 0.000 2.178 184 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 184 D C 2.378 178.775 176.300 0.163 0.000 0.974 184 D CA 1.150 55.225 54.000 0.125 0.000 0.841 184 D CB -0.073 40.877 40.800 0.251 0.000 0.953 184 D HN 0.210 nan 8.370 nan 0.000 0.478 185 S N 0.318 116.073 115.700 0.091 0.000 2.383 185 S HA -0.034 4.436 4.470 -0.001 0.000 0.227 185 S C 2.192 176.839 174.600 0.077 0.000 1.026 185 S CA 0.328 58.580 58.200 0.086 0.000 0.981 185 S CB 0.028 63.272 63.200 0.074 0.000 0.818 185 S HN 0.255 nan 8.310 nan 0.000 0.472 186 I N 1.603 122.202 120.570 0.048 0.000 2.179 186 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 186 I C 2.396 178.525 176.117 0.020 0.000 1.088 186 I CA 1.204 62.521 61.300 0.028 0.000 1.357 186 I CB -0.280 37.724 38.000 0.006 0.000 1.051 186 I HN 0.203 nan 8.210 nan 0.000 0.409 187 K N 0.096 120.485 120.400 -0.018 0.000 2.063 187 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 187 K C 2.126 178.821 176.600 0.159 0.000 1.048 187 K CA 1.905 58.170 56.287 -0.036 0.000 0.928 187 K CB -0.391 31.905 32.500 -0.339 0.000 0.713 187 K HN 0.347 nan 8.250 nan 0.000 0.442 188 T N 1.758 116.465 114.554 0.255 0.000 2.737 188 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 188 T C 2.000 176.775 174.700 0.124 0.000 1.038 188 T CA 1.049 63.294 62.100 0.242 0.000 1.144 188 T CB -0.174 68.794 68.868 0.167 0.000 0.866 188 T HN 0.111 nan 8.240 nan 0.000 0.434 189 I N 1.660 122.284 120.570 0.090 0.000 2.208 189 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 189 I C 2.828 178.981 176.117 0.060 0.000 1.097 189 I CA 1.681 63.021 61.300 0.066 0.000 1.363 189 I CB -0.457 37.578 38.000 0.059 0.000 1.051 189 I HN 0.410 nan 8.210 nan 0.000 0.413 190 T N -2.581 112.008 114.554 0.058 0.000 3.051 190 T HA 0.209 4.559 4.350 -0.001 0.000 0.255 190 T C 1.695 176.425 174.700 0.049 0.000 1.085 190 T CA 0.454 62.581 62.100 0.044 0.000 1.109 190 T CB 0.193 69.077 68.868 0.027 0.000 0.921 190 T HN 0.498 nan 8.240 nan 0.000 0.488 191 G N 1.401 110.245 108.800 0.073 0.000 2.212 191 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 191 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 191 G C -0.179 174.751 174.900 0.050 0.000 1.002 191 G CA 0.509 45.658 45.100 0.082 0.000 0.729 191 G HN 0.701 nan 8.290 nan 0.000 0.517 192 Q N -0.942 118.870 119.800 0.020 0.000 2.266 192 Q HA 0.497 4.837 4.340 -0.001 0.000 0.261 192 Q C 0.530 176.506 176.000 -0.039 0.000 0.985 192 Q CA -0.993 54.808 55.803 -0.003 0.000 0.873 192 Q CB 1.642 30.377 28.738 -0.004 0.000 1.306 192 Q HN 0.382 nan 8.270 nan 0.000 0.447 193 R N 1.838 122.314 120.500 -0.041 0.000 2.537 193 R HA 0.145 4.484 4.340 -0.001 0.000 0.280 193 R C -0.590 175.670 176.300 -0.067 0.000 1.058 193 R CA -0.039 56.021 56.100 -0.068 0.000 1.057 193 R CB 0.332 30.603 30.300 -0.048 0.000 0.973 193 R HN 0.546 nan 8.270 nan 0.000 0.438 194 I N 4.641 125.156 120.570 -0.093 0.000 2.379 194 I HA 0.017 4.187 4.170 -0.001 0.000 0.290 194 I C 1.293 177.373 176.117 -0.062 0.000 1.063 194 I CA 0.061 61.314 61.300 -0.078 0.000 1.351 194 I CB 1.474 39.414 38.000 -0.100 0.000 1.410 194 I HN 0.831 nan 8.210 nan 0.000 0.505 195 T N 1.825 116.352 114.554 -0.045 0.000 3.001 195 T HA 0.543 4.893 4.350 -0.001 0.000 0.251 195 T C 0.350 175.031 174.700 -0.032 0.000 1.040 195 T CA -0.122 61.957 62.100 -0.036 0.000 0.985 195 T CB 0.496 69.349 68.868 -0.026 0.000 1.011 195 T HN 0.598 nan 8.240 nan 0.000 0.509 196 A N 0.369 123.169 122.820 -0.033 0.000 2.612 196 A HA 0.716 5.036 4.320 -0.001 0.000 0.293 196 A C -1.723 175.842 177.584 -0.031 0.000 1.075 196 A CA -0.754 51.265 52.037 -0.029 0.000 0.680 196 A CB 1.764 20.751 19.000 -0.022 0.000 1.279 196 A HN 0.324 nan 8.150 nan 0.000 0.411 197 V N 1.253 121.149 119.914 -0.031 0.000 2.567 197 V HA 0.647 4.767 4.120 -0.001 0.000 0.298 197 V C -0.516 175.562 176.094 -0.026 0.000 1.047 197 V CA -0.496 61.785 62.300 -0.033 0.000 0.880 197 V CB 1.624 33.421 31.823 -0.043 0.000 1.009 197 V HN 0.957 nan 8.190 nan 0.000 0.429 198 R N 3.716 124.204 120.500 -0.021 0.000 2.310 198 R HA 0.876 5.215 4.340 -0.001 0.000 0.324 198 R C -0.640 175.651 176.300 -0.016 0.000 0.955 198 R CA 0.107 56.197 56.100 -0.017 0.000 0.830 198 R CB 1.375 31.669 30.300 -0.011 0.000 1.154 198 R HN 0.969 nan 8.270 nan 0.000 0.458 199 A N 4.390 127.198 122.820 -0.019 0.000 2.556 199 A HA 0.740 5.060 4.320 -0.001 0.000 0.294 199 A C -1.475 176.101 177.584 -0.014 0.000 1.091 199 A CA -0.820 51.206 52.037 -0.018 0.000 0.704 199 A CB 1.912 20.893 19.000 -0.033 0.000 1.300 199 A HN 0.691 nan 8.150 nan 0.000 0.406 200 M N 1.945 121.541 119.600 -0.006 0.000 2.393 200 M HA 0.596 5.076 4.480 -0.001 0.000 0.299 200 M C -0.898 175.405 176.300 0.006 0.000 1.103 200 M CA -0.166 55.136 55.300 0.002 0.000 0.910 200 M CB 2.119 34.727 32.600 0.013 0.000 1.659 200 M HN 1.020 nan 8.290 nan 0.000 0.445 201 T N 1.002 115.561 114.554 0.007 0.000 2.924 201 T HA 0.922 5.272 4.350 -0.001 0.000 0.291 201 T C -0.207 174.523 174.700 0.050 0.000 1.045 201 T CA -0.699 61.412 62.100 0.019 0.000 1.015 201 T CB 2.005 70.865 68.868 -0.013 0.000 1.103 201 T HN 0.820 nan 8.240 nan 0.000 0.496 202 G N 0.298 109.156 108.800 0.097 0.000 2.533 202 G HA2 0.634 4.593 3.960 -0.001 0.000 0.304 202 G HA3 0.634 4.593 3.960 -0.001 0.000 0.304 202 G C -0.903 174.111 174.900 0.190 0.000 1.263 202 G CA -1.161 44.017 45.100 0.129 0.000 0.964 202 G HN 0.711 nan 8.290 nan 0.000 0.479 203 R N 2.202 122.797 120.500 0.159 0.000 2.629 203 R HA 0.196 4.536 4.340 -0.001 0.000 0.277 203 R C 0.703 177.086 176.300 0.137 0.000 1.637 203 R CA -0.402 55.808 56.100 0.183 0.000 1.663 203 R CB 0.730 31.095 30.300 0.107 0.000 1.228 203 R HN 0.384 nan 8.270 nan 0.000 0.632 204 L N -0.036 121.248 121.223 0.101 0.000 2.622 204 L HA 0.007 4.346 4.340 -0.001 0.000 0.233 204 L C 0.404 177.236 176.870 -0.063 0.000 1.156 204 L CA 0.950 55.716 54.840 -0.124 0.000 0.866 204 L CB -0.159 41.594 42.059 -0.510 0.000 0.980 204 L HN 0.303 nan 8.230 nan 0.000 0.448 205 D N 0.175 120.622 120.400 0.079 0.000 2.462 205 D HA 0.195 4.835 4.640 -0.001 0.000 0.245 205 D C -1.800 174.559 176.300 0.097 0.000 1.122 205 D CA -2.076 51.994 54.000 0.116 0.000 0.864 205 D CB 1.997 42.935 40.800 0.231 0.000 1.098 205 D HN -0.185 nan 8.370 nan 0.000 0.541 206 P HA -0.026 nan 4.420 nan 0.000 0.229 206 P C 0.714 178.046 177.300 0.054 0.000 1.160 206 P CA 0.517 63.650 63.100 0.056 0.000 0.777 206 P CB 0.556 32.282 31.700 0.043 0.000 0.814 207 K N -0.034 120.405 120.400 0.065 0.000 2.365 207 K HA 0.023 4.343 4.320 -0.001 0.000 0.199 207 K C 0.918 177.543 176.600 0.041 0.000 1.045 207 K CA 0.664 56.985 56.287 0.057 0.000 0.962 207 K CB 0.055 32.600 32.500 0.075 0.000 0.759 207 K HN 0.151 nan 8.250 nan 0.000 0.469 208 R N 1.270 121.793 120.500 0.040 0.000 2.629 208 R HA 0.147 4.487 4.340 -0.001 0.000 0.277 208 R C -2.633 173.683 176.300 0.027 0.000 1.637 208 R CA -1.217 54.884 56.100 0.001 0.000 1.663 208 R CB 1.036 31.285 30.300 -0.084 0.000 1.228 208 R HN -0.065 nan 8.270 nan 0.000 0.632 209 P HA 0.065 nan 4.420 nan 0.000 0.214 209 P C -0.326 177.004 177.300 0.050 0.000 1.826 209 P CA 0.157 63.287 63.100 0.050 0.000 0.977 209 P CB 0.707 32.431 31.700 0.040 0.000 1.930 210 T N -0.304 114.284 114.554 0.057 0.000 2.910 210 T HA 0.371 4.721 4.350 -0.001 0.000 0.287 210 T C -0.701 174.041 174.700 0.069 0.000 1.050 210 T CA -0.558 61.575 62.100 0.056 0.000 1.011 210 T CB 1.138 70.039 68.868 0.056 0.000 1.195 210 T HN -0.114 nan 8.240 nan 0.000 0.540 211 E N 0.493 120.716 120.200 0.038 0.000 2.351 211 E HA 0.403 4.752 4.350 -0.001 0.000 0.266 211 E C 0.905 177.511 176.600 0.010 0.000 1.031 211 E CA 0.410 56.828 56.400 0.029 0.000 0.911 211 E CB 0.658 30.332 29.700 -0.044 0.000 0.986 211 E HN 0.723 nan 8.360 nan 0.000 0.446 212 G N 3.410 112.236 108.800 0.043 0.000 2.850 212 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.211 212 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.211 212 G C 0.012 174.755 174.900 -0.261 0.000 1.124 212 G CA -0.177 44.760 45.100 -0.272 0.000 0.769 212 G HN 0.541 nan 8.290 nan 0.000 0.535 213 N N -0.974 117.776 118.700 0.084 0.000 2.357 213 N HA 0.513 5.253 4.740 -0.001 0.000 0.284 213 N C -1.792 173.777 175.510 0.098 0.000 1.236 213 N CA -0.721 52.415 53.050 0.143 0.000 0.774 213 N CB 1.929 40.594 38.487 0.297 0.000 1.534 213 N HN 0.004 nan 8.380 nan 0.000 0.478 214 C N 0.429 119.777 119.300 0.079 0.000 2.891 214 C HA 0.860 5.320 4.460 -0.001 0.000 0.342 214 C C -1.248 173.767 174.990 0.040 0.000 1.126 214 C CA -0.173 58.868 59.018 0.039 0.000 1.322 214 C CB 0.545 28.283 27.740 -0.003 0.000 1.763 214 C HN 1.009 nan 8.230 nan 0.000 0.491 215 A N 3.699 126.537 122.820 0.031 0.000 2.330 215 A HA 0.978 5.297 4.320 -0.001 0.000 0.313 215 A C -0.385 177.210 177.584 0.017 0.000 1.124 215 A CA 0.252 52.306 52.037 0.030 0.000 0.774 215 A CB 1.181 20.201 19.000 0.033 0.000 1.198 215 A HN 2.267 nan 8.150 nan 0.000 0.465 216 A N 2.380 125.212 122.820 0.020 0.000 2.515 216 A HA 0.801 5.120 4.320 -0.001 0.000 0.298 216 A C -0.892 176.700 177.584 0.013 0.000 1.059 216 A CA -0.359 51.683 52.037 0.007 0.000 0.698 216 A CB 1.396 20.392 19.000 -0.007 0.000 1.289 216 A HN 1.042 nan 8.150 nan 0.000 0.404 217 M N 2.325 121.927 119.600 0.004 0.000 2.181 217 M HA 0.528 5.007 4.480 -0.001 0.000 0.323 217 M C -1.970 174.326 176.300 -0.006 0.000 1.004 217 M CA -0.844 54.459 55.300 0.004 0.000 0.941 217 M CB 1.012 33.615 32.600 0.004 0.000 1.579 217 M HN 0.563 nan 8.290 nan 0.000 0.427 218 L N 4.465 125.685 121.223 -0.006 0.000 2.272 218 L HA 0.473 4.813 4.340 -0.001 0.000 0.289 218 L C -0.102 176.759 176.870 -0.015 0.000 1.032 218 L CA 0.042 54.872 54.840 -0.017 0.000 0.810 218 L CB 1.667 43.713 42.059 -0.022 0.000 1.205 218 L HN 0.616 nan 8.230 nan 0.000 0.422 219 T N 4.903 119.446 114.554 -0.019 0.000 2.780 219 T HA 0.582 4.932 4.350 -0.001 0.000 0.294 219 T C 0.508 175.195 174.700 -0.022 0.000 0.949 219 T CA -0.314 61.776 62.100 -0.017 0.000 1.074 219 T CB 0.492 69.350 68.868 -0.016 0.000 0.910 219 T HN 0.268 nan 8.240 nan 0.000 0.501 220 L N 2.057 123.269 121.223 -0.017 0.000 2.544 220 L HA 0.466 4.806 4.340 -0.001 0.000 0.256 220 L C 1.942 178.803 176.870 -0.016 0.000 1.097 220 L CA -0.721 54.107 54.840 -0.020 0.000 0.812 220 L CB 0.584 42.634 42.059 -0.015 0.000 1.440 220 L HN 0.665 nan 8.230 nan 0.000 0.496 221 E N 0.175 120.366 120.200 -0.015 0.000 2.276 221 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 221 E C 0.754 177.350 176.600 -0.007 0.000 0.983 221 E CA 0.712 57.104 56.400 -0.012 0.000 0.861 221 E CB 0.273 29.965 29.700 -0.013 0.000 0.817 221 E HN 0.786 nan 8.360 nan 0.000 0.485 222 D N -0.823 119.574 120.400 -0.004 0.000 2.328 222 D HA 0.069 4.708 4.640 -0.001 0.000 0.226 222 D C 1.225 177.523 176.300 -0.003 0.000 1.066 222 D CA 0.812 54.811 54.000 -0.002 0.000 0.861 222 D CB 0.535 41.336 40.800 0.001 0.000 0.912 222 D HN 0.353 nan 8.370 nan 0.000 0.521 223 G N -0.329 108.468 108.800 -0.005 0.000 2.232 223 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.226 223 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.226 223 G C 0.605 175.502 174.900 -0.004 0.000 0.996 223 G CA 0.138 45.235 45.100 -0.005 0.000 0.626 223 G HN 0.813 nan 8.290 nan 0.000 0.509 224 A N -0.350 122.468 122.820 -0.003 0.000 2.520 224 A HA 0.483 4.803 4.320 -0.001 0.000 0.235 224 A C 0.799 178.383 177.584 -0.001 0.000 1.065 224 A CA 1.218 53.255 52.037 -0.001 0.000 0.764 224 A CB 0.085 19.086 19.000 0.002 0.000 1.002 224 A HN 1.299 nan 8.150 nan 0.000 0.502 225 C N 0.472 119.773 119.300 0.003 0.000 2.779 225 C HA 0.862 5.321 4.460 -0.001 0.000 0.314 225 C C 0.541 175.538 174.990 0.012 0.000 1.231 225 C CA -0.128 58.892 59.018 0.004 0.000 1.652 225 C CB 1.373 29.115 27.740 0.003 0.000 2.198 225 C HN 1.141 nan 8.230 nan 0.000 0.483 226 A N 1.353 124.181 122.820 0.012 0.000 2.330 226 A HA 0.738 5.057 4.320 -0.001 0.000 0.313 226 A C -0.844 176.758 177.584 0.030 0.000 1.124 226 A CA -0.266 51.786 52.037 0.024 0.000 0.774 226 A CB 0.728 19.740 19.000 0.020 0.000 1.198 226 A HN 0.719 nan 8.150 nan 0.000 0.465 227 V N 3.687 123.629 119.914 0.048 0.000 2.509 227 V HA 0.526 4.645 4.120 -0.001 0.000 0.284 227 V C 0.162 176.304 176.094 0.080 0.000 1.047 227 V CA -0.169 62.165 62.300 0.057 0.000 0.952 227 V CB 1.407 33.269 31.823 0.065 0.000 0.988 227 V HN 0.938 nan 8.190 nan 0.000 0.469 228 M N 6.078 125.722 119.600 0.074 0.000 2.204 228 M HA 0.677 5.157 4.480 -0.001 0.000 0.293 228 M C -2.106 174.250 176.300 0.094 0.000 0.994 228 M CA -0.353 55.002 55.300 0.092 0.000 0.925 228 M CB 1.784 34.421 32.600 0.062 0.000 1.577 228 M HN 0.434 nan 8.290 nan 0.000 0.439 229 V N 5.213 125.203 119.914 0.125 0.000 2.709 229 V HA 0.587 4.706 4.120 -0.001 0.000 0.308 229 V C -1.781 174.329 176.094 0.026 0.000 1.062 229 V CA -0.590 61.756 62.300 0.076 0.000 0.901 229 V CB 2.214 34.088 31.823 0.085 0.000 1.003 229 V HN 0.834 nan 8.190 nan 0.000 0.425 230 Y N 2.647 122.847 120.300 -0.166 0.000 2.479 230 Y HA 0.696 5.245 4.550 -0.001 0.000 0.338 230 Y C -0.431 175.298 175.900 -0.285 0.000 1.055 230 Y CA -0.201 57.756 58.100 -0.238 0.000 1.023 230 Y CB 2.263 40.637 38.460 -0.143 0.000 1.287 230 Y HN 0.622 nan 8.280 nan 0.000 0.447 231 S N 2.692 117.975 115.700 -0.696 0.000 2.548 231 S HA 0.625 5.094 4.470 -0.001 0.000 0.276 231 S C -0.204 174.202 174.600 -0.323 0.000 1.129 231 S CA 0.075 58.107 58.200 -0.281 0.000 0.931 231 S CB 1.241 64.371 63.200 -0.117 0.000 1.068 231 S HN 1.094 nan 8.310 nan 0.000 0.480 232 G N 2.082 110.750 108.800 -0.218 0.000 3.839 232 G HA2 0.227 4.187 3.960 -0.001 0.000 0.286 232 G HA3 0.227 4.187 3.960 -0.001 0.000 0.286 232 G C -0.176 174.700 174.900 -0.041 0.000 1.005 232 G CA -0.112 44.969 45.100 -0.032 0.000 0.824 232 G HN 0.684 nan 8.290 nan 0.000 0.489 233 Y N 0.508 120.907 120.300 0.166 0.000 2.471 233 Y HA 0.173 4.722 4.550 -0.001 0.000 0.286 233 Y C 1.239 177.044 175.900 -0.159 0.000 1.188 233 Y CA -0.564 57.603 58.100 0.111 0.000 1.286 233 Y CB 0.293 38.691 38.460 -0.102 0.000 1.072 233 Y HN 0.281 nan 8.280 nan 0.000 0.517 234 D N -0.570 119.890 120.400 0.101 0.000 2.835 234 D HA -0.241 4.398 4.640 -0.001 0.000 0.230 234 D C 0.269 176.650 176.300 0.135 0.000 1.130 234 D CA 0.874 54.922 54.000 0.080 0.000 0.738 234 D CB -1.407 39.411 40.800 0.029 0.000 1.090 234 D HN 0.622 nan 8.370 nan 0.000 0.433 235 H N -1.286 117.939 119.070 0.259 0.000 4.055 235 H HA 0.313 4.868 4.556 -0.001 0.000 0.197 235 H C 0.533 176.060 175.328 0.331 0.000 1.410 235 H CA -0.428 55.778 56.048 0.263 0.000 1.675 235 H CB -0.002 29.917 29.762 0.261 0.000 1.589 235 H HN 0.071 nan 8.280 nan 0.000 0.467 236 F N 2.401 122.557 119.950 0.342 0.000 2.589 236 F HA 0.056 4.583 4.527 -0.001 0.000 0.352 236 F C -0.095 175.849 175.800 0.241 0.000 1.168 236 F CA -0.260 57.858 58.000 0.196 0.000 1.353 236 F CB 0.427 39.383 39.000 -0.074 0.000 1.116 236 F HN 0.273 nan 8.300 nan 0.000 0.608 237 D N 2.523 122.453 120.400 -0.782 0.000 2.542 237 D HA 0.193 4.832 4.640 -0.001 0.000 0.252 237 D C 0.052 175.728 176.300 -1.040 0.000 1.222 237 D CA -0.279 53.366 54.000 -0.592 0.000 0.895 237 D CB 1.393 42.024 40.800 -0.282 0.000 1.207 237 D HN 0.472 nan 8.370 nan 0.000 0.558 238 S N 2.127 117.456 115.700 -0.618 0.000 2.603 238 S HA -0.049 4.421 4.470 -0.001 0.000 0.220 238 S C 0.972 175.390 174.600 -0.303 0.000 0.967 238 S CA -0.058 57.932 58.200 -0.351 0.000 0.920 238 S CB 0.170 63.489 63.200 0.197 0.000 0.773 238 S HN 0.395 nan 8.310 nan 0.000 0.529 239 D N 2.272 122.463 120.400 -0.349 0.000 2.263 239 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 239 D C 1.677 177.481 176.300 -0.827 0.000 0.971 239 D CA 0.835 54.654 54.000 -0.302 0.000 0.867 239 D CB -0.298 40.472 40.800 -0.050 0.000 0.929 239 D HN 0.684 nan 8.370 nan 0.000 0.492 240 E N -0.048 119.346 120.200 -1.343 0.000 2.171 240 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 240 E C 1.520 177.703 176.600 -0.695 0.000 0.997 240 E CA 0.843 56.348 56.400 -1.492 0.000 0.810 240 E CB 0.030 29.231 29.700 -0.832 0.000 0.738 240 E HN 0.242 nan 8.360 nan 0.000 0.467 241 M N -1.067 118.300 119.600 -0.389 0.000 2.428 241 M HA 0.060 4.540 4.480 -0.001 0.000 0.239 241 M C 0.117 176.196 176.300 -0.369 0.000 1.121 241 M CA 0.137 55.293 55.300 -0.239 0.000 1.019 241 M CB 0.671 33.305 32.600 0.057 0.000 1.485 241 M HN 0.013 nan 8.290 nan 0.000 0.484 242 H N -0.558 118.183 119.070 -0.548 0.000 2.386 242 H HA 0.242 4.797 4.556 -0.001 0.000 0.232 242 H C -0.556 174.548 175.328 -0.374 0.000 1.416 242 H CA -0.473 55.217 56.048 -0.597 0.000 1.285 242 H CB -0.456 29.020 29.762 -0.476 0.000 1.625 242 H HN 0.210 nan 8.280 nan 0.000 0.521 243 F N -0.449 119.327 119.950 -0.289 0.000 3.093 243 F HA -0.361 4.165 4.527 -0.001 0.000 0.283 243 F C 0.301 176.131 175.800 0.049 0.000 0.848 243 F CA 0.953 58.864 58.000 -0.148 0.000 1.059 243 F CB -2.607 36.256 39.000 -0.228 0.000 1.191 243 F HN 0.615 nan 8.300 nan 0.000 0.514 244 W N -0.652 120.686 121.300 0.064 0.000 5.770 244 W HA -0.213 4.447 4.660 0.000 0.000 0.389 244 W C 0.179 176.766 176.519 0.114 0.000 1.469 244 W CA -0.083 57.308 57.345 0.076 0.000 0.975 244 W CB -1.180 28.316 29.460 0.060 0.000 2.622 244 W HN 0.125 nan 8.180 nan 0.000 1.500 245 L N 0.851 122.255 121.223 0.301 0.000 2.326 245 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 245 L C 1.170 178.279 176.870 0.398 0.000 1.092 245 L CA -0.521 54.505 54.840 0.310 0.000 0.810 245 L CB 0.617 42.848 42.059 0.287 0.000 1.153 245 L HN 0.070 nan 8.230 nan 0.000 0.439 246 A N 2.187 125.206 122.820 0.333 0.000 2.346 246 A HA 0.085 4.405 4.320 -0.001 0.000 0.252 246 A C 1.258 179.021 177.584 0.299 0.000 1.089 246 A CA -0.147 52.066 52.037 0.292 0.000 0.797 246 A CB 0.315 19.440 19.000 0.208 0.000 1.047 246 A HN 0.948 nan 8.150 nan 0.000 0.494 247 E N 0.821 121.067 120.200 0.077 0.000 2.108 247 E HA -0.249 4.101 4.350 -0.001 0.000 0.203 247 E C 1.566 178.213 176.600 0.079 0.000 1.022 247 E CA 1.853 58.184 56.400 -0.114 0.000 0.823 247 E CB -0.378 29.302 29.700 -0.034 0.000 0.744 247 E HN 0.811 nan 8.360 nan 0.000 0.456 248 G N -1.617 107.275 108.800 0.153 0.000 2.920 248 G HA2 0.190 4.149 3.960 -0.001 0.000 0.208 248 G HA3 0.190 4.149 3.960 -0.001 0.000 0.208 248 G C 0.990 176.019 174.900 0.215 0.000 1.159 248 G CA 0.446 45.653 45.100 0.179 0.000 0.784 248 G HN 0.601 nan 8.290 nan 0.000 0.535 249 G N -1.805 107.140 108.800 0.241 0.000 2.254 249 G HA2 0.102 4.061 3.960 -0.001 0.000 0.225 249 G HA3 0.102 4.061 3.960 -0.001 0.000 0.225 249 G C 0.672 175.698 174.900 0.210 0.000 1.003 249 G CA 0.620 45.863 45.100 0.239 0.000 0.622 249 G HN 1.069 nan 8.290 nan 0.000 0.507 250 R N 0.582 121.198 120.500 0.194 0.000 2.441 250 R HA 0.915 5.254 4.340 -0.001 0.000 0.284 250 R C 0.838 177.238 176.300 0.167 0.000 1.070 250 R CA 1.004 57.201 56.100 0.161 0.000 1.047 250 R CB 0.180 30.564 30.300 0.141 0.000 1.016 250 R HN 2.077 nan 8.270 nan 0.000 0.477 251 A N 1.833 124.740 122.820 0.144 0.000 2.520 251 A HA 0.364 4.684 4.320 -0.001 0.000 0.235 251 A C 0.327 178.005 177.584 0.156 0.000 1.065 251 A CA 0.218 52.348 52.037 0.156 0.000 0.764 251 A CB 0.207 19.278 19.000 0.118 0.000 1.002 251 A HN 0.780 nan 8.150 nan 0.000 0.502 252 K N 0.599 121.121 120.400 0.203 0.000 2.208 252 K HA 0.364 4.684 4.320 -0.001 0.000 0.247 252 K C -0.647 176.003 176.600 0.083 0.000 0.953 252 K CA -0.493 55.907 56.287 0.189 0.000 0.837 252 K CB 1.219 33.903 32.500 0.308 0.000 1.131 252 K HN 0.904 nan 8.250 nan 0.000 0.431 253 Q N 2.204 122.003 119.800 -0.001 0.000 2.312 253 Q HA 0.447 4.787 4.340 -0.001 0.000 0.263 253 Q C -2.574 173.301 176.000 -0.208 0.000 0.995 253 Q CA -2.372 53.339 55.803 -0.153 0.000 0.853 253 Q CB 1.256 29.936 28.738 -0.098 0.000 1.300 253 Q HN 0.249 nan 8.270 nan 0.000 0.448 254 P HA 0.032 nan 4.420 nan 0.000 0.262 254 P C -0.690 176.525 177.300 -0.140 0.000 1.182 254 P CA 0.273 63.167 63.100 -0.342 0.000 0.761 254 P CB 0.291 31.777 31.700 -0.357 0.000 0.795 255 N N 1.034 119.641 118.700 -0.155 0.000 2.639 255 N HA 0.054 4.794 4.740 -0.001 0.000 0.265 255 N C 0.742 176.242 175.510 -0.017 0.000 1.689 255 N CA -0.163 52.863 53.050 -0.040 0.000 0.813 255 N CB -0.093 38.383 38.487 -0.018 0.000 1.353 255 N HN 0.347 nan 8.380 nan 0.000 0.510 256 H N -0.496 118.620 119.070 0.077 0.000 2.290 256 H HA -0.074 4.481 4.556 -0.001 0.000 0.298 256 H C 1.794 177.169 175.328 0.078 0.000 1.087 256 H CA 1.890 57.995 56.048 0.096 0.000 1.291 256 H CB -0.163 29.667 29.762 0.113 0.000 1.369 256 H HN 0.478 nan 8.280 nan 0.000 0.492 257 G N 0.630 109.540 108.800 0.184 0.000 2.505 257 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.220 257 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.220 257 G C 1.805 176.742 174.900 0.062 0.000 1.145 257 G CA 1.502 46.660 45.100 0.097 0.000 0.761 257 G HN 0.609 nan 8.290 nan 0.000 0.571 258 G N 1.178 110.015 108.800 0.062 0.000 3.760 258 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.272 258 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.272 258 G C 1.946 176.877 174.900 0.053 0.000 0.944 258 G CA 2.853 47.982 45.100 0.049 0.000 0.841 258 G HN 1.348 nan 8.290 nan 0.000 1.355 259 A N -0.515 122.347 122.820 0.070 0.000 1.968 259 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 259 A C 2.390 180.038 177.584 0.107 0.000 1.169 259 A CA 1.956 54.054 52.037 0.100 0.000 0.638 259 A CB -0.368 18.718 19.000 0.143 0.000 0.812 259 A HN 0.549 nan 8.150 nan 0.000 0.446 260 R N -0.057 120.465 120.500 0.037 0.000 2.092 260 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 260 R C 2.188 178.496 176.300 0.014 0.000 1.119 260 R CA 1.655 57.734 56.100 -0.034 0.000 0.970 260 R CB -0.241 29.890 30.300 -0.283 0.000 0.864 260 R HN 0.518 nan 8.270 nan 0.000 0.440 261 K N 0.156 120.567 120.400 0.019 0.000 1.991 261 K HA -0.128 4.191 4.320 -0.001 0.000 0.212 261 K C 1.939 178.561 176.600 0.037 0.000 1.049 261 K CA 1.855 58.159 56.287 0.027 0.000 0.932 261 K CB -0.157 32.361 32.500 0.029 0.000 0.717 261 K HN 0.040 nan 8.250 nan 0.000 0.441 262 V N 1.495 121.435 119.914 0.043 0.000 2.317 262 V HA -0.287 3.833 4.120 -0.001 0.000 0.251 262 V C 2.250 178.374 176.094 0.050 0.000 1.065 262 V CA 1.597 63.923 62.300 0.043 0.000 1.049 262 V CB -0.414 31.436 31.823 0.045 0.000 0.651 262 V HN 0.288 nan 8.190 nan 0.000 0.450 263 L N -0.755 120.509 121.223 0.069 0.000 2.179 263 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 263 L C 2.430 179.339 176.870 0.065 0.000 1.096 263 L CA 1.640 56.526 54.840 0.078 0.000 0.779 263 L CB -1.036 41.096 42.059 0.123 0.000 0.922 263 L HN 0.257 nan 8.230 nan 0.000 0.443 264 R N -0.446 120.089 120.500 0.059 0.000 2.075 264 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 264 R C 2.105 178.428 176.300 0.037 0.000 1.126 264 R CA 1.313 57.442 56.100 0.048 0.000 0.963 264 R CB -0.007 30.317 30.300 0.039 0.000 0.858 264 R HN 0.434 nan 8.270 nan 0.000 0.435 265 Q N 0.448 120.267 119.800 0.033 0.000 2.311 265 Q HA 0.023 4.363 4.340 -0.001 0.000 0.203 265 Q C 0.504 176.519 176.000 0.025 0.000 0.954 265 Q CA -0.065 55.753 55.803 0.026 0.000 0.885 265 Q CB 0.017 28.769 28.738 0.022 0.000 0.963 265 Q HN 0.256 nan 8.270 nan 0.000 0.471 266 L N 2.991 124.232 121.223 0.029 0.000 2.640 266 L HA -0.053 4.287 4.340 -0.001 0.000 0.280 266 L C -0.052 176.832 176.870 0.024 0.000 1.229 266 L CA 1.153 56.009 54.840 0.027 0.000 0.919 266 L CB 0.068 42.147 42.059 0.033 0.000 1.168 266 L HN 0.238 nan 8.230 nan 0.000 0.496 267 E N 5.338 125.550 120.200 0.020 0.000 2.151 267 E HA 0.610 4.959 4.350 -0.001 0.000 0.275 267 E C 0.103 176.713 176.600 0.017 0.000 0.936 267 E CA 0.089 56.500 56.400 0.018 0.000 0.777 267 E CB 1.138 30.847 29.700 0.015 0.000 1.108 267 E HN 0.964 nan 8.360 nan 0.000 0.401 268 G N 3.741 112.551 108.800 0.017 0.000 2.341 268 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.196 268 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.196 268 G C -1.338 173.573 174.900 0.018 0.000 1.231 268 G CA -0.254 44.856 45.100 0.016 0.000 1.155 268 G HN 0.712 nan 8.290 nan 0.000 0.529 269 D N -0.209 120.202 120.400 0.018 0.000 2.391 269 D HA 0.481 5.121 4.640 -0.001 0.000 0.245 269 D C 1.018 177.330 176.300 0.020 0.000 1.069 269 D CA -0.015 53.996 54.000 0.018 0.000 0.831 269 D CB 1.800 42.610 40.800 0.017 0.000 1.204 269 D HN 0.537 nan 8.370 nan 0.000 0.503 270 E N 2.941 123.153 120.200 0.020 0.000 2.118 270 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 270 E C 1.599 178.211 176.600 0.020 0.000 0.992 270 E CA 1.165 57.577 56.400 0.021 0.000 0.804 270 E CB 0.066 29.776 29.700 0.018 0.000 0.741 270 E HN 0.610 nan 8.360 nan 0.000 0.458 271 A N 1.432 124.262 122.820 0.016 0.000 1.917 271 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 271 A C 2.076 179.676 177.584 0.028 0.000 1.182 271 A CA 1.623 53.670 52.037 0.017 0.000 0.633 271 A CB -0.511 18.498 19.000 0.015 0.000 0.819 271 A HN 0.240 nan 8.150 nan 0.000 0.448 272 E N -0.306 119.910 120.200 0.026 0.000 2.077 272 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 272 E C 2.031 178.651 176.600 0.032 0.000 0.989 272 E CA 0.806 57.223 56.400 0.029 0.000 0.800 272 E CB -0.402 29.311 29.700 0.023 0.000 0.746 272 E HN 0.642 nan 8.360 nan 0.000 0.452 273 L N 0.764 122.005 121.223 0.031 0.000 2.079 273 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 273 L C 2.652 179.555 176.870 0.055 0.000 1.081 273 L CA 1.182 56.041 54.840 0.031 0.000 0.752 273 L CB -0.151 41.926 42.059 0.031 0.000 0.896 273 L HN 0.061 nan 8.230 nan 0.000 0.433 274 R N 1.358 121.901 120.500 0.072 0.000 2.088 274 R HA -0.231 4.109 4.340 -0.001 0.000 0.232 274 R C 2.342 178.724 176.300 0.137 0.000 1.136 274 R CA 2.464 58.634 56.100 0.118 0.000 0.926 274 R CB -0.731 29.598 30.300 0.049 0.000 0.837 274 R HN 0.519 nan 8.270 nan 0.000 0.429 275 R N 0.012 120.567 120.500 0.091 0.000 2.189 275 R HA 0.025 4.365 4.340 -0.001 0.000 0.218 275 R C 1.892 178.246 176.300 0.090 0.000 1.074 275 R CA 1.616 57.776 56.100 0.100 0.000 0.991 275 R CB -0.523 29.824 30.300 0.078 0.000 0.883 275 R HN 0.327 nan 8.270 nan 0.000 0.457 276 S N -0.445 115.290 115.700 0.057 0.000 2.478 276 S HA 0.062 4.532 4.470 -0.001 0.000 0.222 276 S C 2.018 176.614 174.600 -0.007 0.000 1.008 276 S CA 0.003 58.220 58.200 0.029 0.000 0.928 276 S CB -0.012 63.197 63.200 0.015 0.000 0.781 276 S HN 0.423 nan 8.310 nan 0.000 0.518 277 R N -0.666 119.811 120.500 -0.038 0.000 2.105 277 R HA 0.201 4.541 4.340 -0.001 0.000 0.214 277 R C 0.929 177.070 176.300 -0.266 0.000 1.091 277 R CA 0.752 56.732 56.100 -0.199 0.000 1.007 277 R CB -0.041 30.053 30.300 -0.342 0.000 0.912 277 R HN 0.519 nan 8.270 nan 0.000 0.450 278 Y N -0.312 119.984 120.300 -0.006 0.000 2.457 278 Y HA 0.307 4.856 4.550 -0.000 0.000 0.263 278 Y C 1.168 177.207 175.900 0.232 0.000 1.164 278 Y CA 0.046 58.153 58.100 0.012 0.000 1.274 278 Y CB 0.442 38.714 38.460 -0.313 0.000 1.097 278 Y HN 0.076 nan 8.280 nan 0.000 0.523 279 G N -0.263 108.693 108.800 0.260 0.000 2.651 279 G HA2 0.079 4.039 3.960 -0.001 0.000 0.260 279 G HA3 0.079 4.039 3.960 -0.001 0.000 0.260 279 G C -0.879 174.188 174.900 0.279 0.000 1.216 279 G CA -0.477 44.781 45.100 0.262 0.000 0.913 279 G HN 0.136 nan 8.290 nan 0.000 0.535 280 F N 0.509 120.557 119.950 0.163 0.000 2.504 280 F HA 0.444 4.971 4.527 -0.000 0.000 0.369 280 F C 1.270 177.158 175.800 0.146 0.000 1.082 280 F CA 0.558 58.662 58.000 0.174 0.000 1.216 280 F CB 0.716 39.836 39.000 0.199 0.000 1.108 280 F HN 0.972 nan 8.300 nan 0.000 0.554 281 G N 3.578 111.937 108.800 -0.736 0.000 2.159 281 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.256 281 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.256 281 G C 0.534 175.315 174.900 -0.198 0.000 0.977 281 G CA 0.049 44.828 45.100 -0.534 0.000 0.652 281 G HN 1.245 nan 8.290 nan 0.000 0.531 282 G N -0.029 108.712 108.800 -0.099 0.000 2.535 282 G HA2 0.588 4.547 3.960 -0.001 0.000 0.282 282 G HA3 0.588 4.547 3.960 -0.001 0.000 0.282 282 G C -0.321 174.544 174.900 -0.059 0.000 1.350 282 G CA -0.084 44.985 45.100 -0.052 0.000 1.039 282 G HN 0.092 nan 8.290 nan 0.000 0.509 283 P HA -0.138 nan 4.420 nan 0.000 0.215 283 P C 1.836 179.110 177.300 -0.042 0.000 1.163 283 P CA 1.273 64.334 63.100 -0.066 0.000 0.894 283 P CB 0.070 31.710 31.700 -0.100 0.000 0.791 284 I N -1.891 118.655 120.570 -0.040 0.000 2.928 284 I HA -0.057 4.113 4.170 -0.001 0.000 0.266 284 I C 0.745 176.927 176.117 0.107 0.000 1.234 284 I CA 0.776 62.101 61.300 0.041 0.000 1.483 284 I CB -0.894 37.144 38.000 0.063 0.000 1.097 284 I HN -0.140 nan 8.210 nan 0.000 0.455 285 S N 4.025 119.770 115.700 0.076 0.000 3.399 285 S HA -0.005 4.465 4.470 -0.001 0.000 0.267 285 S C 0.429 175.036 174.600 0.012 0.000 1.088 285 S CA 0.453 58.676 58.200 0.038 0.000 1.306 285 S CB -0.827 62.332 63.200 -0.068 0.000 1.601 285 S HN 0.371 nan 8.310 nan 0.000 0.558 286 K N 0.869 121.294 120.400 0.042 0.000 2.633 286 K HA 0.184 4.503 4.320 -0.001 0.000 0.320 286 K C -1.192 175.441 176.600 0.054 0.000 1.312 286 K CA -0.374 55.932 56.287 0.031 0.000 1.081 286 K CB 0.029 32.536 32.500 0.012 0.000 1.406 286 K HN 0.396 nan 8.250 nan 0.000 0.519 295 R N 0.363 120.937 120.500 0.123 0.000 2.596 295 R HA 0.686 5.025 4.340 -0.001 0.000 0.267 295 R C -0.312 176.144 176.300 0.259 0.000 1.026 295 R CA -0.533 55.675 56.100 0.181 0.000 1.087 295 R CB 1.558 31.979 30.300 0.202 0.000 1.132 295 R HN -0.322 nan 8.270 nan 0.000 0.531 296 K N 0.514 121.039 120.400 0.209 0.000 2.583 296 K HA 0.225 4.545 4.320 -0.001 0.000 0.263 296 K C -0.292 176.343 176.600 0.059 0.000 1.038 296 K CA -0.620 55.747 56.287 0.133 0.000 1.031 296 K CB 0.451 32.985 32.500 0.057 0.000 1.399 296 K HN 0.420 nan 8.250 nan 0.000 0.531 297 Q N 1.487 121.214 119.800 -0.121 0.000 2.332 297 Q HA 0.221 4.560 4.340 -0.001 0.000 0.263 297 Q C -2.131 173.882 176.000 0.022 0.000 0.979 297 Q CA -1.621 54.029 55.803 -0.255 0.000 0.885 297 Q CB 0.203 28.799 28.738 -0.237 0.000 1.218 297 Q HN 0.282 nan 8.270 nan 0.000 0.405 298 P HA 0.189 nan 4.420 nan 0.000 0.274 298 P C -1.038 176.379 177.300 0.196 0.000 1.246 298 P CA -0.022 63.175 63.100 0.161 0.000 0.795 298 P CB 0.656 32.434 31.700 0.130 0.000 1.006 299 H N -2.026 117.070 119.070 0.044 0.000 2.967 299 H HA 0.654 5.209 4.556 -0.001 0.000 0.318 299 H C -2.127 173.228 175.328 0.046 0.000 1.375 299 H CA -0.885 55.143 56.048 -0.032 0.000 1.132 299 H CB 0.465 30.070 29.762 -0.261 0.000 1.848 299 H HN 0.231 nan 8.280 nan 0.000 0.524 300 F N 2.346 122.117 119.950 -0.299 0.000 2.646 300 F HA 0.541 5.068 4.527 -0.001 0.000 0.364 300 F C 0.839 176.514 175.800 -0.209 0.000 1.137 300 F CA 0.900 58.708 58.000 -0.320 0.000 1.085 300 F CB 0.745 39.648 39.000 -0.161 0.000 1.331 300 F HN 1.271 nan 8.300 nan 0.000 0.472 301 G N 2.715 111.196 108.800 -0.532 0.000 2.578 301 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.275 301 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.275 301 G C -0.796 173.940 174.900 -0.273 0.000 1.271 301 G CA -0.177 44.700 45.100 -0.373 0.000 0.941 301 G HN 1.573 nan 8.290 nan 0.000 0.564 302 V N -1.688 117.900 119.914 -0.543 0.000 2.769 302 V HA 0.888 5.008 4.120 -0.001 0.000 0.312 302 V C 0.244 176.124 176.094 -0.356 0.000 1.058 302 V CA -0.636 61.389 62.300 -0.458 0.000 0.952 302 V CB 1.864 33.380 31.823 -0.511 0.000 1.019 302 V HN 0.971 nan 8.190 nan 0.000 0.445 303 M N 5.620 125.143 119.600 -0.129 0.000 2.122 303 M HA 0.496 4.975 4.480 -0.001 0.000 0.269 303 M C -1.624 174.698 176.300 0.036 0.000 0.954 303 M CA -0.136 55.148 55.300 -0.027 0.000 0.998 303 M CB 1.907 34.518 32.600 0.019 0.000 1.755 303 M HN 0.562 nan 8.290 nan 0.000 0.459 304 L N 4.168 125.425 121.223 0.057 0.000 2.276 304 L HA 0.568 4.907 4.340 -0.001 0.000 0.286 304 L C -0.644 176.270 176.870 0.073 0.000 1.024 304 L CA -0.794 54.093 54.840 0.078 0.000 0.826 304 L CB 1.478 43.589 42.059 0.086 0.000 1.211 304 L HN 0.354 nan 8.230 nan 0.000 0.422 305 V N 1.833 121.794 119.914 0.077 0.000 2.350 305 V HA 0.300 4.419 4.120 -0.001 0.000 0.276 305 V C 0.471 176.601 176.094 0.061 0.000 1.028 305 V CA -0.491 61.847 62.300 0.065 0.000 0.860 305 V CB 1.483 33.346 31.823 0.066 0.000 0.990 305 V HN 0.770 nan 8.190 nan 0.000 0.453 306 T N 4.400 118.981 114.554 0.045 0.000 2.753 306 T HA 0.447 4.797 4.350 -0.001 0.000 0.297 306 T C -0.147 174.567 174.700 0.022 0.000 0.981 306 T CA -0.372 61.750 62.100 0.037 0.000 0.956 306 T CB 0.097 68.981 68.868 0.027 0.000 0.936 306 T HN 0.674 nan 8.240 nan 0.000 0.463 307 C N 3.713 123.027 119.300 0.023 0.000 2.354 307 C HA 0.486 4.945 4.460 -0.001 0.000 0.381 307 C C 2.102 177.063 174.990 -0.047 0.000 1.240 307 C CA -0.787 58.227 59.018 -0.005 0.000 2.089 307 C CB 1.068 28.816 27.740 0.012 0.000 2.234 307 C HN 1.010 nan 8.230 nan 0.000 0.544 308 E N -0.340 119.779 120.200 -0.135 0.000 2.070 308 E HA -0.230 4.120 4.350 -0.001 0.000 0.197 308 E C 0.758 177.178 176.600 -0.301 0.000 1.004 308 E CA 1.905 58.131 56.400 -0.290 0.000 0.805 308 E CB -0.095 29.283 29.700 -0.537 0.000 0.744 308 E HN 0.729 nan 8.360 nan 0.000 0.451 309 H N -1.690 117.400 119.070 0.034 0.000 2.592 309 H HA 0.541 5.096 4.556 -0.001 0.000 0.279 309 H C -0.539 174.818 175.328 0.048 0.000 1.089 309 H CA -0.118 55.951 56.048 0.036 0.000 1.150 309 H CB 1.198 30.977 29.762 0.029 0.000 1.575 309 H HN 0.084 nan 8.280 nan 0.000 0.547 310 A N 0.339 123.232 122.820 0.121 0.000 2.569 310 A HA 0.311 4.631 4.320 -0.001 0.000 0.292 310 A C -1.814 175.838 177.584 0.113 0.000 1.032 310 A CA -1.046 51.067 52.037 0.128 0.000 0.669 310 A CB 1.115 20.192 19.000 0.127 0.000 1.290 310 A HN 0.071 nan 8.150 nan 0.000 0.422 311 D N 0.564 121.057 120.400 0.155 0.000 2.163 311 D HA 0.640 5.279 4.640 -0.001 0.000 0.248 311 D C -0.802 175.636 176.300 0.231 0.000 1.035 311 D CA -0.008 54.081 54.000 0.149 0.000 0.872 311 D CB 1.636 42.488 40.800 0.087 0.000 1.183 311 D HN 0.231 nan 8.370 nan 0.000 0.445 312 L N 1.524 122.854 121.223 0.177 0.000 2.346 312 L HA 0.557 4.896 4.340 -0.001 0.000 0.274 312 L C 0.023 177.008 176.870 0.193 0.000 1.007 312 L CA -0.588 54.360 54.840 0.179 0.000 0.818 312 L CB 1.317 43.444 42.059 0.114 0.000 1.284 312 L HN 0.339 nan 8.230 nan 0.000 0.424 313 R N 1.518 122.152 120.500 0.222 0.000 2.604 313 R HA 0.796 5.136 4.340 -0.001 0.000 0.270 313 R C -1.272 175.157 176.300 0.215 0.000 1.052 313 R CA -0.615 55.621 56.100 0.227 0.000 0.902 313 R CB 1.833 32.329 30.300 0.326 0.000 1.233 313 R HN 0.764 nan 8.270 nan 0.000 0.455 314 A N 2.102 125.054 122.820 0.220 0.000 2.425 314 A HA 0.431 4.751 4.320 -0.001 0.000 0.249 314 A C -0.046 177.755 177.584 0.363 0.000 1.084 314 A CA 0.051 52.230 52.037 0.237 0.000 0.781 314 A CB 0.588 19.715 19.000 0.212 0.000 1.019 314 A HN 0.817 nan 8.150 nan 0.000 0.490 315 S N 1.340 117.137 115.700 0.163 0.000 2.715 315 S HA 0.722 5.191 4.470 -0.001 0.000 0.307 315 S C -2.381 172.116 174.600 -0.171 0.000 1.119 315 S CA -1.218 56.928 58.200 -0.091 0.000 0.937 315 S CB 1.408 64.468 63.200 -0.233 0.000 1.150 315 S HN 0.303 nan 8.310 nan 0.000 0.521 316 P HA 0.126 nan 4.420 nan 0.000 0.225 316 P C 0.499 177.688 177.300 -0.184 0.000 1.148 316 P CA 1.046 63.990 63.100 -0.261 0.000 0.779 316 P CB 0.073 31.558 31.700 -0.360 0.000 0.780 317 E N -1.884 118.196 120.200 -0.200 0.000 2.539 317 E HA 0.339 4.688 4.350 -0.001 0.000 0.215 317 E C 0.986 177.513 176.600 -0.121 0.000 0.965 317 E CA 0.229 56.541 56.400 -0.146 0.000 1.019 317 E CB 0.750 30.370 29.700 -0.133 0.000 1.059 317 E HN 0.167 nan 8.360 nan 0.000 0.496 318 G N -0.838 107.899 108.800 -0.105 0.000 2.591 318 G HA2 0.099 4.058 3.960 -0.001 0.000 0.104 318 G HA3 0.099 4.058 3.960 -0.001 0.000 0.104 318 G C -1.461 173.421 174.900 -0.029 0.000 1.097 318 G CA -0.339 44.722 45.100 -0.066 0.000 1.076 318 G HN -0.060 nan 8.290 nan 0.000 0.485 319 V N 1.216 121.117 119.914 -0.022 0.000 2.540 319 V HA 0.590 4.710 4.120 -0.001 0.000 0.302 319 V C -0.141 175.940 176.094 -0.021 0.000 1.035 319 V CA -0.506 61.799 62.300 0.009 0.000 0.873 319 V CB 1.533 33.372 31.823 0.026 0.000 0.992 319 V HN 0.593 nan 8.190 nan 0.000 0.428 320 L N 4.932 126.155 121.223 0.000 0.000 2.278 320 L HA 0.419 4.759 4.340 -0.001 0.000 0.287 320 L C -0.424 176.373 176.870 -0.122 0.000 1.072 320 L CA -0.326 54.446 54.840 -0.112 0.000 0.819 320 L CB 1.402 43.424 42.059 -0.062 0.000 1.176 320 L HN 0.408 nan 8.230 nan 0.000 0.435 321 V N 4.640 124.440 119.914 -0.189 0.000 2.318 321 V HA 0.166 4.285 4.120 -0.001 0.000 0.271 321 V C -0.522 175.468 176.094 -0.173 0.000 1.030 321 V CA -0.508 61.741 62.300 -0.084 0.000 0.844 321 V CB 0.403 32.207 31.823 -0.032 0.000 1.015 321 V HN 0.398 nan 8.190 nan 0.000 0.460 322 Y N 3.733 124.061 120.300 0.046 0.000 2.600 322 Y HA 0.547 5.096 4.550 -0.001 0.000 0.351 322 Y C 1.153 177.080 175.900 0.045 0.000 1.042 322 Y CA 0.058 58.185 58.100 0.044 0.000 1.333 322 Y CB 0.820 39.308 38.460 0.046 0.000 1.172 322 Y HN 0.690 nan 8.280 nan 0.000 0.517 323 G N 1.301 110.174 108.800 0.121 0.000 2.557 323 G HA2 0.078 4.038 3.960 -0.001 0.000 0.302 323 G HA3 0.078 4.038 3.960 -0.001 0.000 0.302 323 G C 0.258 175.217 174.900 0.097 0.000 1.311 323 G CA -0.588 44.572 45.100 0.099 0.000 1.030 323 G HN 0.446 nan 8.290 nan 0.000 0.509 324 D N -0.762 119.688 120.400 0.083 0.000 2.190 324 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 324 D C 1.886 178.215 176.300 0.048 0.000 0.992 324 D CA 1.177 55.217 54.000 0.067 0.000 0.854 324 D CB 0.275 41.105 40.800 0.051 0.000 0.936 324 D HN 0.479 nan 8.370 nan 0.000 0.462 325 E N -0.644 119.579 120.200 0.038 0.000 2.472 325 E HA 0.310 4.659 4.350 -0.001 0.000 0.196 325 E C 0.582 177.199 176.600 0.029 0.000 1.033 325 E CA 0.333 56.748 56.400 0.024 0.000 0.886 325 E CB 0.524 30.230 29.700 0.010 0.000 0.944 325 E HN 0.245 nan 8.360 nan 0.000 0.492 326 G N -1.010 107.817 108.800 0.044 0.000 2.373 326 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.634 326 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.634 326 G C -0.846 174.062 174.900 0.014 0.000 1.267 326 G CA -0.603 44.525 45.100 0.047 0.000 1.008 326 G HN 0.095 nan 8.290 nan 0.000 0.497 327 V N 1.296 121.195 119.914 -0.026 0.000 2.775 327 V HA 0.739 4.859 4.120 -0.001 0.000 0.299 327 V C 0.878 176.891 176.094 -0.135 0.000 1.062 327 V CA 0.731 62.931 62.300 -0.166 0.000 1.063 327 V CB 1.118 32.803 31.823 -0.229 0.000 0.994 327 V HN 1.219 nan 8.190 nan 0.000 0.483 328 R N 2.023 122.419 120.500 -0.173 0.000 2.734 328 R HA 0.689 5.028 4.340 -0.001 0.000 0.271 328 R C -1.331 174.885 176.300 -0.139 0.000 1.021 328 R CA -0.917 55.111 56.100 -0.121 0.000 0.893 328 R CB 2.239 32.496 30.300 -0.071 0.000 1.244 328 R HN 0.653 nan 8.270 nan 0.000 0.464 329 E N 1.196 121.334 120.200 -0.103 0.000 2.195 329 E HA 0.442 4.791 4.350 -0.001 0.000 0.271 329 E C -1.414 175.147 176.600 -0.065 0.000 0.923 329 E CA -1.042 55.300 56.400 -0.096 0.000 0.790 329 E CB 2.328 31.967 29.700 -0.102 0.000 1.155 329 E HN 0.382 nan 8.360 nan 0.000 0.402 330 V N 6.310 126.192 119.914 -0.054 0.000 2.378 330 V HA 0.372 4.491 4.120 -0.001 0.000 0.288 330 V C -2.142 173.929 176.094 -0.037 0.000 1.016 330 V CA -1.816 60.463 62.300 -0.036 0.000 0.840 330 V CB 1.294 33.104 31.823 -0.021 0.000 0.994 330 V HN 0.709 nan 8.190 nan 0.000 0.431 331 P HA 0.115 nan 4.420 nan 0.000 0.267 331 P C -0.244 177.039 177.300 -0.029 0.000 1.200 331 P CA -0.003 63.076 63.100 -0.035 0.000 0.772 331 P CB 0.766 32.453 31.700 -0.022 0.000 0.855 332 A N 4.362 127.155 122.820 -0.045 0.000 2.524 332 A HA 0.126 4.446 4.320 -0.001 0.000 0.250 332 A C 0.841 178.419 177.584 -0.010 0.000 1.078 332 A CA -0.351 51.659 52.037 -0.045 0.000 0.761 332 A CB -0.871 18.063 19.000 -0.111 0.000 1.012 332 A HN 0.515 nan 8.150 nan 0.000 0.500 333 I N 2.315 122.887 120.570 0.004 0.000 2.943 333 I HA -0.103 4.066 4.170 -0.001 0.000 0.296 333 I C 1.413 177.560 176.117 0.049 0.000 1.220 333 I CA 0.570 61.884 61.300 0.024 0.000 1.409 333 I CB 0.006 38.021 38.000 0.025 0.000 1.374 333 I HN 0.706 nan 8.210 nan 0.000 0.545 334 T N 6.065 120.653 114.554 0.057 0.000 2.871 334 T HA 0.213 4.563 4.350 -0.001 0.000 0.296 334 T C 0.518 175.269 174.700 0.085 0.000 0.998 334 T CA -0.155 61.996 62.100 0.086 0.000 1.162 334 T CB -0.007 68.895 68.868 0.057 0.000 0.947 334 T HN 0.800 nan 8.240 nan 0.000 0.536 335 G N 3.737 112.611 108.800 0.124 0.000 2.502 335 G HA2 0.337 4.296 3.960 -0.001 0.000 0.305 335 G HA3 0.337 4.296 3.960 -0.001 0.000 0.305 335 G C 0.665 175.588 174.900 0.039 0.000 1.190 335 G CA -0.707 44.451 45.100 0.098 0.000 0.933 335 G HN 0.778 nan 8.290 nan 0.000 0.503 336 R N -0.763 119.743 120.500 0.010 0.000 2.236 336 R HA 0.135 4.475 4.340 -0.001 0.000 0.208 336 R C 1.313 177.434 176.300 -0.299 0.000 1.036 336 R CA 0.959 56.998 56.100 -0.101 0.000 1.001 336 R CB 0.042 30.307 30.300 -0.059 0.000 0.896 336 R HN 0.587 nan 8.270 nan 0.000 0.464 337 G N -0.402 108.232 108.800 -0.276 0.000 3.183 337 G HA2 0.405 4.364 3.960 -0.001 0.000 0.247 337 G HA3 0.405 4.364 3.960 -0.001 0.000 0.247 337 G C -2.695 172.125 174.900 -0.133 0.000 1.211 337 G CA -0.828 44.071 45.100 -0.335 0.000 0.835 337 G HN -0.090 nan 8.290 nan 0.000 0.604 338 P HA 0.334 nan 4.420 nan 0.000 0.275 338 P C 0.332 177.627 177.300 -0.008 0.000 1.266 338 P CA -0.566 62.440 63.100 -0.156 0.000 0.793 338 P CB 0.565 32.220 31.700 -0.076 0.000 1.074 339 F N -0.486 119.490 119.950 0.043 0.000 2.010 339 F HA -0.154 4.372 4.527 -0.001 0.000 0.296 339 F C 2.459 178.286 175.800 0.046 0.000 1.146 339 F CA 1.900 59.928 58.000 0.047 0.000 1.181 339 F CB -1.604 37.430 39.000 0.056 0.000 0.965 339 F HN 0.176 nan 8.300 nan 0.000 0.480 340 S N -1.425 114.411 115.700 0.228 0.000 2.444 340 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 340 S C 1.806 176.428 174.600 0.036 0.000 1.054 340 S CA 0.216 58.499 58.200 0.139 0.000 0.947 340 S CB -0.149 63.118 63.200 0.112 0.000 0.850 340 S HN 0.177 nan 8.310 nan 0.000 0.527 341 Q N 1.402 121.197 119.800 -0.008 0.000 2.096 341 Q HA -0.081 4.258 4.340 -0.001 0.000 0.208 341 Q C 2.163 178.100 176.000 -0.106 0.000 0.993 341 Q CA 1.934 57.669 55.803 -0.112 0.000 0.862 341 Q CB -1.079 27.591 28.738 -0.114 0.000 0.915 341 Q HN 0.575 nan 8.270 nan 0.000 0.416 342 G N -0.062 108.748 108.800 0.017 0.000 2.402 342 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.216 342 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.216 342 G C 0.740 175.701 174.900 0.101 0.000 1.162 342 G CA 1.079 46.264 45.100 0.143 0.000 0.777 342 G HN 0.366 nan 8.290 nan 0.000 0.539 343 D N 0.159 120.607 120.400 0.080 0.000 2.178 343 D HA -0.026 4.613 4.640 -0.001 0.000 0.201 343 D C 2.680 178.964 176.300 -0.027 0.000 0.980 343 D CA 1.411 55.462 54.000 0.084 0.000 0.842 343 D CB -0.269 40.622 40.800 0.151 0.000 0.948 343 D HN 0.235 nan 8.370 nan 0.000 0.472 344 T N 0.628 115.019 114.554 -0.273 0.000 2.684 344 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 344 T C 2.066 176.623 174.700 -0.239 0.000 1.036 344 T CA 0.791 62.564 62.100 -0.544 0.000 1.148 344 T CB -0.326 68.166 68.868 -0.627 0.000 0.863 344 T HN 0.188 nan 8.240 nan 0.000 0.436 345 I N 1.422 121.860 120.570 -0.220 0.000 2.226 345 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 345 I C 2.317 178.371 176.117 -0.104 0.000 1.100 345 I CA 1.262 62.440 61.300 -0.204 0.000 1.374 345 I CB -0.484 37.238 38.000 -0.465 0.000 1.057 345 I HN 0.149 nan 8.210 nan 0.000 0.413 346 D N 0.614 120.999 120.400 -0.026 0.000 2.123 346 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 346 D C 1.986 178.286 176.300 -0.000 0.000 0.992 346 D CA 1.243 55.266 54.000 0.040 0.000 0.833 346 D CB -0.311 40.550 40.800 0.102 0.000 0.954 346 D HN 0.441 nan 8.370 nan 0.000 0.455 347 E N 0.232 120.432 120.200 -0.000 0.000 2.077 347 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 347 E C 2.250 178.816 176.600 -0.055 0.000 0.989 347 E CA 0.393 56.787 56.400 -0.010 0.000 0.800 347 E CB -0.065 29.661 29.700 0.044 0.000 0.746 347 E HN 0.189 nan 8.360 nan 0.000 0.452 348 L N 0.877 122.073 121.223 -0.045 0.000 2.017 348 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 348 L C 2.923 179.707 176.870 -0.144 0.000 1.073 348 L CA 1.368 56.164 54.840 -0.073 0.000 0.745 348 L CB -0.497 41.573 42.059 0.019 0.000 0.894 348 L HN 0.235 nan 8.230 nan 0.000 0.432 349 R N 0.229 120.676 120.500 -0.089 0.000 2.094 349 R HA -0.243 4.096 4.340 -0.001 0.000 0.239 349 R C 1.752 177.975 176.300 -0.129 0.000 1.137 349 R CA 2.338 58.381 56.100 -0.096 0.000 0.943 349 R CB -0.452 29.828 30.300 -0.034 0.000 0.850 349 R HN 0.386 nan 8.270 nan 0.000 0.433 350 D N 0.072 120.408 120.400 -0.106 0.000 2.149 350 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 350 D C 1.716 177.899 176.300 -0.195 0.000 0.990 350 D CA 1.627 55.559 54.000 -0.112 0.000 0.839 350 D CB -0.243 40.513 40.800 -0.074 0.000 0.948 350 D HN 0.426 nan 8.370 nan 0.000 0.460 351 A N 0.369 123.010 122.820 -0.299 0.000 1.873 351 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 351 A C 2.385 179.484 177.584 -0.809 0.000 1.186 351 A CA 0.846 52.540 52.037 -0.571 0.000 0.616 351 A CB -0.657 17.950 19.000 -0.655 0.000 0.823 351 A HN 0.196 nan 8.150 nan 0.000 0.442 352 I N -0.118 120.073 120.570 -0.632 0.000 2.226 352 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 352 I C 2.754 178.739 176.117 -0.219 0.000 1.100 352 I CA 1.088 62.115 61.300 -0.454 0.000 1.374 352 I CB -0.208 37.562 38.000 -0.383 0.000 1.057 352 I HN 0.331 nan 8.210 nan 0.000 0.413 353 A N 0.290 123.002 122.820 -0.179 0.000 2.168 353 A HA 0.159 4.479 4.320 -0.001 0.000 0.215 353 A C 1.946 179.485 177.584 -0.076 0.000 1.152 353 A CA 0.963 52.943 52.037 -0.096 0.000 0.716 353 A CB -0.808 18.149 19.000 -0.072 0.000 0.794 353 A HN 0.610 nan 8.150 nan 0.000 0.465 354 G N -2.053 106.685 108.800 -0.103 0.000 2.143 354 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.248 354 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.248 354 G C 0.853 175.724 174.900 -0.048 0.000 0.991 354 G CA 0.549 45.616 45.100 -0.055 0.000 0.689 354 G HN 0.603 nan 8.290 nan 0.000 0.522 355 V N -0.416 119.460 119.914 -0.063 0.000 2.346 355 V HA 0.518 4.637 4.120 -0.001 0.000 0.244 355 V C 1.527 177.595 176.094 -0.044 0.000 1.037 355 V CA 2.400 64.674 62.300 -0.044 0.000 1.029 355 V CB 0.111 31.908 31.823 -0.043 0.000 0.663 355 V HN 1.698 nan 8.190 nan 0.000 0.454 356 A N -0.429 122.351 122.820 -0.066 0.000 2.491 356 A HA 0.708 5.027 4.320 -0.001 0.000 0.293 356 A C -3.107 174.425 177.584 -0.086 0.000 1.047 356 A CA -1.119 50.885 52.037 -0.056 0.000 0.735 356 A CB 1.230 20.204 19.000 -0.044 0.000 1.281 356 A HN 0.129 nan 8.150 nan 0.000 0.398 357 P HA 0.370 nan 4.420 nan 0.000 0.270 357 P C 0.152 177.422 177.300 -0.051 0.000 1.223 357 P CA 0.078 63.153 63.100 -0.041 0.000 0.785 357 P CB 0.720 32.435 31.700 0.026 0.000 0.923 358 A N 1.871 124.669 122.820 -0.036 0.000 2.477 358 A HA 0.082 4.402 4.320 -0.001 0.000 0.246 358 A C 1.087 178.620 177.584 -0.086 0.000 1.078 358 A CA -0.094 51.907 52.037 -0.060 0.000 0.770 358 A CB -0.511 18.476 19.000 -0.022 0.000 1.011 358 A HN 0.655 nan 8.150 nan 0.000 0.494 359 L N 2.408 123.524 121.223 -0.178 0.000 2.068 359 L HA 0.082 4.422 4.340 -0.001 0.000 0.204 359 L C 1.622 178.177 176.870 -0.525 0.000 1.076 359 L CA 1.609 56.274 54.840 -0.292 0.000 0.753 359 L CB -0.341 41.480 42.059 -0.397 0.000 0.910 359 L HN 0.697 nan 8.230 nan 0.000 0.439 360 R N 1.522 121.607 120.500 -0.692 0.000 4.138 360 R HA 0.118 4.457 4.340 -0.001 0.000 0.206 360 R C -0.352 175.803 176.300 -0.243 0.000 1.667 360 R CA -0.170 55.388 56.100 -0.903 0.000 1.481 360 R CB -0.791 28.994 30.300 -0.860 0.000 1.388 360 R HN 0.479 nan 8.270 nan 0.000 0.776 361 D N 0.206 120.575 120.400 -0.053 0.000 2.469 361 D HA 0.087 4.726 4.640 -0.001 0.000 0.278 361 D C 0.990 177.369 176.300 0.132 0.000 1.231 361 D CA -0.439 53.595 54.000 0.057 0.000 1.075 361 D CB 0.429 41.273 40.800 0.075 0.000 1.121 361 D HN 0.054 nan 8.370 nan 0.000 0.571 362 A N -0.369 122.517 122.820 0.111 0.000 1.969 362 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 362 A C 2.316 179.978 177.584 0.130 0.000 1.169 362 A CA 1.207 53.310 52.037 0.110 0.000 0.635 362 A CB -0.577 18.468 19.000 0.075 0.000 0.810 362 A HN 0.542 nan 8.150 nan 0.000 0.445 363 R N -1.480 119.101 120.500 0.136 0.000 2.148 363 R HA -0.117 4.223 4.340 -0.001 0.000 0.227 363 R C 2.045 178.451 176.300 0.177 0.000 1.103 363 R CA 1.238 57.413 56.100 0.126 0.000 0.983 363 R CB -0.259 30.104 30.300 0.105 0.000 0.874 363 R HN 0.875 nan 8.270 nan 0.000 0.451 364 W N 1.045 122.354 121.300 0.015 0.000 2.409 364 W HA -0.002 4.658 4.660 -0.001 0.000 0.299 364 W C 1.566 178.089 176.519 0.006 0.000 1.203 364 W CA 1.580 58.930 57.345 0.009 0.000 1.298 364 W CB -0.673 28.793 29.460 0.010 0.000 1.127 364 W HN 0.107 nan 8.180 nan 0.000 0.528 365 G N 1.455 110.485 108.800 0.382 0.000 2.491 365 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.218 365 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.218 365 G C 1.670 176.618 174.900 0.079 0.000 1.180 365 G CA 1.573 46.805 45.100 0.220 0.000 0.774 365 G HN 0.357 nan 8.290 nan 0.000 0.562 366 K N 0.370 120.811 120.400 0.068 0.000 2.063 366 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 366 K C 2.139 178.729 176.600 -0.016 0.000 1.048 366 K CA 1.728 58.031 56.287 0.026 0.000 0.928 366 K CB -0.365 32.151 32.500 0.027 0.000 0.713 366 K HN 0.345 nan 8.250 nan 0.000 0.442 367 D N -0.470 119.903 120.400 -0.045 0.000 2.123 367 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 367 D C 1.340 177.543 176.300 -0.161 0.000 0.992 367 D CA 1.559 55.490 54.000 -0.114 0.000 0.833 367 D CB 0.115 40.815 40.800 -0.166 0.000 0.954 367 D HN 0.246 nan 8.370 nan 0.000 0.455 368 T N 1.098 115.537 114.554 -0.192 0.000 2.821 368 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 368 T C 1.869 176.518 174.700 -0.086 0.000 1.046 368 T CA 0.687 62.683 62.100 -0.173 0.000 1.139 368 T CB -0.274 68.500 68.868 -0.157 0.000 0.871 368 T HN 0.108 nan 8.240 nan 0.000 0.454 369 L N 1.599 122.800 121.223 -0.035 0.000 2.042 369 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 369 L C 2.169 179.031 176.870 -0.012 0.000 1.076 369 L CA 1.852 56.696 54.840 0.008 0.000 0.749 369 L CB -0.607 41.467 42.059 0.026 0.000 0.893 369 L HN 0.258 nan 8.230 nan 0.000 0.432 370 E N -1.161 119.017 120.200 -0.037 0.000 2.150 370 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 370 E C 2.162 178.727 176.600 -0.059 0.000 0.985 370 E CA 1.254 57.630 56.400 -0.040 0.000 0.814 370 E CB -0.103 29.571 29.700 -0.043 0.000 0.752 370 E HN 0.428 nan 8.360 nan 0.000 0.466 371 V N 0.769 120.633 119.914 -0.084 0.000 2.358 371 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 371 V C 2.402 178.435 176.094 -0.101 0.000 1.047 371 V CA 1.449 63.691 62.300 -0.096 0.000 1.035 371 V CB -0.462 31.289 31.823 -0.121 0.000 0.658 371 V HN 0.478 nan 8.190 nan 0.000 0.452 372 C N -0.019 119.215 119.300 -0.110 0.000 2.398 372 C HA -0.194 4.265 4.460 -0.001 0.000 0.276 372 C C 2.642 177.543 174.990 -0.149 0.000 1.222 372 C CA 1.093 60.015 59.018 -0.160 0.000 1.746 372 C CB -1.257 26.379 27.740 -0.174 0.000 2.039 372 C HN 0.529 nan 8.230 nan 0.000 0.470 373 L N 0.959 122.137 121.223 -0.076 0.000 2.131 373 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 373 L C 2.808 179.641 176.870 -0.061 0.000 1.092 373 L CA 1.516 56.325 54.840 -0.051 0.000 0.759 373 L CB -0.669 41.385 42.059 -0.008 0.000 0.903 373 L HN 0.362 nan 8.230 nan 0.000 0.435 374 A N -0.598 122.184 122.820 -0.064 0.000 1.968 374 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 374 A C 2.327 179.873 177.584 -0.064 0.000 1.169 374 A CA 1.070 53.074 52.037 -0.056 0.000 0.638 374 A CB -0.541 18.427 19.000 -0.053 0.000 0.812 374 A HN 0.171 nan 8.150 nan 0.000 0.446 375 V N 0.154 120.017 119.914 -0.086 0.000 2.343 375 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 375 V C 2.556 178.597 176.094 -0.089 0.000 1.051 375 V CA 1.998 64.243 62.300 -0.091 0.000 1.036 375 V CB -0.732 31.017 31.823 -0.122 0.000 0.654 375 V HN 0.579 nan 8.190 nan 0.000 0.451 376 L N -0.251 120.908 121.223 -0.107 0.000 2.017 376 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 376 L C 2.615 179.454 176.870 -0.052 0.000 1.073 376 L CA 2.093 56.880 54.840 -0.088 0.000 0.745 376 L CB -0.560 41.442 42.059 -0.095 0.000 0.894 376 L HN 0.420 nan 8.230 nan 0.000 0.432 377 E N -0.423 119.751 120.200 -0.044 0.000 2.051 377 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 377 E C 2.336 178.919 176.600 -0.027 0.000 0.991 377 E CA 1.473 57.855 56.400 -0.030 0.000 0.799 377 E CB -0.005 29.679 29.700 -0.026 0.000 0.748 377 E HN 0.291 nan 8.360 nan 0.000 0.449 378 S N -0.387 115.294 115.700 -0.032 0.000 2.399 378 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 378 S C 2.043 176.630 174.600 -0.021 0.000 1.022 378 S CA 1.583 59.768 58.200 -0.026 0.000 0.983 378 S CB -0.327 62.856 63.200 -0.028 0.000 0.803 378 S HN 0.314 nan 8.310 nan 0.000 0.480 379 S N 0.109 115.794 115.700 -0.026 0.000 2.436 379 S HA 0.178 4.648 4.470 -0.001 0.000 0.228 379 S C 1.941 176.533 174.600 -0.013 0.000 1.014 379 S CA 1.041 59.230 58.200 -0.019 0.000 0.950 379 S CB -0.476 62.709 63.200 -0.025 0.000 0.784 379 S HN 0.647 nan 8.310 nan 0.000 0.504 380 A N 0.724 123.535 122.820 -0.015 0.000 1.929 380 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 380 A C 2.340 179.920 177.584 -0.008 0.000 1.176 380 A CA 1.901 53.932 52.037 -0.010 0.000 0.628 380 A CB -1.041 17.953 19.000 -0.011 0.000 0.816 380 A HN 0.714 nan 8.150 nan 0.000 0.444 381 T N -5.352 109.196 114.554 -0.010 0.000 3.037 381 T HA 0.403 4.753 4.350 -0.001 0.000 0.251 381 T C 1.471 176.167 174.700 -0.007 0.000 1.079 381 T CA 1.142 63.237 62.100 -0.008 0.000 1.067 381 T CB 0.229 69.091 68.868 -0.010 0.000 0.948 381 T HN 1.651 nan 8.240 nan 0.000 0.496 382 G N 1.707 110.502 108.800 -0.008 0.000 2.184 382 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 382 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 382 G C 0.140 175.035 174.900 -0.008 0.000 0.975 382 G CA -0.028 45.068 45.100 -0.006 0.000 0.642 382 G HN 0.642 nan 8.290 nan 0.000 0.536 383 R N 0.084 120.579 120.500 -0.010 0.000 2.664 383 R HA 0.444 4.783 4.340 -0.001 0.000 0.286 383 R C 0.350 176.642 176.300 -0.013 0.000 0.967 383 R CA -0.788 55.306 56.100 -0.010 0.000 0.933 383 R CB 1.199 31.493 30.300 -0.010 0.000 1.146 383 R HN 0.444 nan 8.270 nan 0.000 0.468 384 Q N 1.427 121.220 119.800 -0.012 0.000 2.300 384 Q HA 0.103 4.443 4.340 -0.001 0.000 0.280 384 Q C -0.945 175.045 176.000 -0.016 0.000 1.033 384 Q CA 0.119 55.913 55.803 -0.014 0.000 0.903 384 Q CB 0.802 29.533 28.738 -0.013 0.000 1.195 384 Q HN 0.269 nan 8.270 nan 0.000 0.386 385 V N 5.310 125.212 119.914 -0.020 0.000 2.370 385 V HA 0.211 4.330 4.120 -0.001 0.000 0.283 385 V C -0.309 175.771 176.094 -0.023 0.000 1.023 385 V CA -0.667 61.620 62.300 -0.022 0.000 0.857 385 V CB 1.460 33.267 31.823 -0.026 0.000 0.985 385 V HN 0.809 nan 8.190 nan 0.000 0.443 386 E N 5.511 125.700 120.200 -0.020 0.000 2.313 386 E HA 0.489 4.839 4.350 -0.001 0.000 0.276 386 E C -0.073 176.513 176.600 -0.023 0.000 1.031 386 E CA -0.281 56.107 56.400 -0.020 0.000 0.857 386 E CB 1.836 31.527 29.700 -0.016 0.000 1.040 386 E HN 0.792 nan 8.360 nan 0.000 0.408 387 R N 0.000 120.484 120.500 -0.026 0.000 2.786 387 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 387 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 387 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 387 R HN 0.000 nan 8.270 nan 0.000 0.535