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 1a5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI ATAEQLRFSY LAVIEGAKFI MGDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.646 176.600 0.076 0.000 1.382 2 E CA 0.000 56.427 56.400 0.046 0.000 0.976 2 E CB 0.000 29.721 29.700 0.035 0.000 0.812 3 M N 1.153 120.807 119.600 0.089 0.000 2.521 3 M HA -0.353 nan 4.480 nan 0.000 0.260 3 M C 1.239 177.691 176.300 0.252 0.000 1.068 3 M CA 3.166 58.566 55.300 0.166 0.000 1.060 3 M CB -0.247 32.433 32.600 0.133 0.000 1.398 3 M HN 0.977 9.303 8.290 0.060 0.000 0.473 4 E N 0.532 120.835 120.200 0.171 0.000 2.209 4 E HA -0.344 nan 4.350 nan 0.000 0.196 4 E C 2.085 178.817 176.600 0.219 0.000 0.993 4 E CA 3.081 59.588 56.400 0.178 0.000 0.819 4 E CB -0.440 29.310 29.700 0.083 0.000 0.745 4 E HN 0.443 8.786 8.360 0.112 0.085 0.477 5 K N -1.899 118.598 120.400 0.162 0.000 2.031 5 K HA -0.230 nan 4.320 nan 0.000 0.205 5 K C 2.059 178.734 176.600 0.126 0.000 1.049 5 K CA 2.708 59.069 56.287 0.123 0.000 0.939 5 K CB -0.681 31.867 32.500 0.081 0.000 0.717 5 K HN -0.058 8.244 8.250 0.138 0.031 0.438 6 E N 0.168 120.460 120.200 0.153 0.000 2.118 6 E HA -0.310 nan 4.350 nan 0.000 0.195 6 E C 2.112 178.742 176.600 0.049 0.000 0.992 6 E CA 2.886 59.350 56.400 0.107 0.000 0.804 6 E CB -0.333 29.486 29.700 0.198 0.000 0.741 6 E HN -0.314 8.078 8.360 0.175 0.073 0.458 7 F N 0.052 120.037 119.950 0.059 0.000 2.102 7 F HA -0.411 nan 4.527 nan 0.000 0.298 7 F C 1.657 177.474 175.800 0.028 0.000 1.105 7 F CA 3.989 62.016 58.000 0.044 0.000 1.239 7 F CB 0.236 39.357 39.000 0.201 0.000 0.991 7 F HN 0.012 8.562 8.300 0.433 0.010 0.474 8 E N -1.484 118.840 120.200 0.207 0.000 2.130 8 E HA -0.543 nan 4.350 nan 0.000 0.196 8 E C 2.334 178.903 176.600 -0.052 0.000 0.998 8 E CA 3.293 59.751 56.400 0.096 0.000 0.806 8 E CB -0.460 29.311 29.700 0.118 0.000 0.738 8 E HN -0.352 8.127 8.360 0.315 0.070 0.459 9 Q N -0.104 119.645 119.800 -0.085 0.000 1.965 9 Q HA -0.239 nan 4.340 nan 0.000 0.200 9 Q C 2.692 178.533 176.000 -0.265 0.000 0.981 9 Q CA 3.172 58.892 55.803 -0.138 0.000 0.834 9 Q CB 0.062 28.734 28.738 -0.111 0.000 0.900 9 Q HN -0.210 7.933 8.270 -0.036 0.106 0.426 10 I N 0.409 120.708 120.570 -0.451 0.000 2.194 10 I HA -0.638 nan 4.170 nan 0.000 0.246 10 I C 2.086 177.791 176.117 -0.688 0.000 1.093 10 I CA 3.981 64.824 61.300 -0.761 0.000 1.355 10 I CB -0.386 36.707 38.000 -1.512 0.000 1.046 10 I HN 0.277 8.236 8.210 -0.419 0.000 0.413 11 D N -0.365 119.728 120.400 -0.512 0.000 2.084 11 D HA -0.218 nan 4.640 nan 0.000 0.194 11 D C 3.053 179.278 176.300 -0.126 0.000 0.990 11 D CA 3.316 57.200 54.000 -0.192 0.000 0.826 11 D CB -0.177 40.490 40.800 -0.223 0.000 0.971 11 D HN -0.074 7.960 8.370 -0.540 0.012 0.453 12 K N -0.917 119.407 120.400 -0.127 0.000 2.504 12 K HA -0.164 nan 4.320 nan 0.000 0.195 12 K C 1.306 177.855 176.600 -0.085 0.000 1.036 12 K CA 2.344 58.585 56.287 -0.076 0.000 0.984 12 K CB 0.015 32.485 32.500 -0.051 0.000 0.788 12 K HN -0.317 7.842 8.250 -0.151 0.000 0.488 13 S N -2.633 112.987 115.700 -0.134 0.000 2.539 13 S HA 0.131 nan 4.470 nan 0.000 0.221 13 S C 0.065 174.596 174.600 -0.115 0.000 0.987 13 S CA -0.143 57.984 58.200 -0.121 0.000 0.929 13 S CB 0.366 63.475 63.200 -0.152 0.000 0.832 13 S HN -0.295 7.720 8.310 -0.192 0.180 0.492 14 G N 2.022 110.754 108.800 -0.114 0.000 2.296 14 G HA2 -0.374 nan 3.960 nan 0.000 0.282 14 G HA3 -0.374 nan 3.960 nan 0.000 0.282 14 G C 0.244 175.096 174.900 -0.079 0.000 1.014 14 G CA 1.067 46.135 45.100 -0.053 0.000 0.812 14 G HN -0.244 7.780 8.290 -0.126 0.191 0.508 15 S N -2.623 112.949 115.700 -0.214 0.000 2.631 15 S HA -0.012 nan 4.470 nan 0.000 0.217 15 S C 1.417 175.903 174.600 -0.190 0.000 0.958 15 S CA -0.417 57.663 58.200 -0.200 0.000 0.920 15 S CB 0.075 63.134 63.200 -0.235 0.000 0.776 15 S HN -0.148 7.947 8.310 -0.316 0.025 0.517 16 W N 1.963 123.220 121.300 -0.072 0.000 2.318 16 W HA -0.474 nan 4.660 nan 0.000 0.313 16 W C 1.251 177.797 176.519 0.046 0.000 1.221 16 W CA 4.272 61.587 57.345 -0.050 0.000 1.266 16 W CB -0.434 28.969 29.460 -0.096 0.000 1.150 16 W HN -0.072 7.962 8.180 -0.122 0.073 0.496 17 A N -2.540 120.442 122.820 0.269 0.000 1.902 17 A HA -0.359 nan 4.320 nan 0.000 0.217 17 A C 1.736 179.443 177.584 0.204 0.000 1.181 17 A CA 3.154 55.336 52.037 0.241 0.000 0.623 17 A CB -1.387 17.706 19.000 0.155 0.000 0.818 17 A HN 0.347 8.631 8.150 0.224 0.000 0.443 18 A N -0.815 122.072 122.820 0.111 0.000 1.897 18 A HA -0.192 nan 4.320 nan 0.000 0.215 18 A C 2.306 179.932 177.584 0.070 0.000 1.181 18 A CA 2.839 54.912 52.037 0.060 0.000 0.620 18 A CB -0.730 18.274 19.000 0.006 0.000 0.821 18 A HN -0.654 7.546 8.150 0.083 0.000 0.443 19 I N -1.223 119.388 120.570 0.069 0.000 2.127 19 I HA -0.485 nan 4.170 nan 0.000 0.241 19 I C 1.767 178.000 176.117 0.193 0.000 1.075 19 I CA 2.465 63.814 61.300 0.082 0.000 1.334 19 I CB -1.689 36.317 38.000 0.011 0.000 1.040 19 I HN 0.295 8.528 8.210 0.039 0.000 0.405 20 Y N 0.331 120.725 120.300 0.158 0.000 2.128 20 Y HA -0.561 nan 4.550 nan 0.000 0.284 20 Y C 2.192 178.169 175.900 0.128 0.000 1.154 20 Y CA 3.855 62.059 58.100 0.173 0.000 1.149 20 Y CB -0.149 38.427 38.460 0.194 0.000 0.976 20 Y HN -0.070 8.455 8.280 0.409 0.000 0.505 21 Q N -2.759 117.019 119.800 -0.036 0.000 2.124 21 Q HA -0.424 nan 4.340 nan 0.000 0.202 21 Q C 2.642 178.602 176.000 -0.067 0.000 0.977 21 Q CA 2.886 58.617 55.803 -0.121 0.000 0.850 21 Q CB -0.751 27.978 28.738 -0.014 0.000 0.901 21 Q HN -0.037 8.319 8.270 0.144 0.000 0.429 22 D N -0.108 120.297 120.400 0.007 0.000 2.219 22 D HA -0.189 nan 4.640 nan 0.000 0.205 22 D C 2.332 178.663 176.300 0.053 0.000 0.970 22 D CA 3.368 57.410 54.000 0.071 0.000 0.851 22 D CB -0.066 40.782 40.800 0.079 0.000 0.943 22 D HN -0.241 8.141 8.370 0.029 0.006 0.488 23 I N -0.860 119.709 120.570 -0.002 0.000 2.315 23 I HA -0.495 nan 4.170 nan 0.000 0.248 23 I C 1.752 177.837 176.117 -0.053 0.000 1.117 23 I CA 3.093 64.390 61.300 -0.004 0.000 1.404 23 I CB -0.159 37.869 38.000 0.048 0.000 1.071 23 I HN -0.922 7.163 8.210 -0.012 0.119 0.419 24 R N -1.581 118.832 120.500 -0.145 0.000 2.066 24 R HA -0.363 nan 4.340 nan 0.000 0.232 24 R C 2.984 179.284 176.300 -0.001 0.000 1.131 24 R CA 3.477 59.507 56.100 -0.117 0.000 0.955 24 R CB -0.343 29.839 30.300 -0.196 0.000 0.851 24 R HN -0.532 7.498 8.270 -0.235 0.099 0.432 25 H N 1.089 120.109 119.070 -0.084 0.000 2.390 25 H HA -0.195 nan 4.556 nan 0.000 0.298 25 H C 1.431 176.730 175.328 -0.047 0.000 1.106 25 H CA 2.841 58.856 56.048 -0.055 0.000 1.297 25 H CB -0.139 29.595 29.762 -0.046 0.000 1.375 25 H HN 0.014 8.284 8.280 0.083 0.060 0.509 26 E N -3.625 116.487 120.200 -0.145 0.000 2.385 26 E HA -0.055 nan 4.350 nan 0.000 0.194 26 E C -0.331 176.194 176.600 -0.124 0.000 1.013 26 E CA -0.305 55.972 56.400 -0.205 0.000 0.866 26 E CB -0.164 29.461 29.700 -0.124 0.000 0.832 26 E HN -0.287 7.949 8.360 -0.028 0.108 0.500 27 A N -0.347 122.434 122.820 -0.066 0.000 2.531 27 A HA -0.108 nan 4.320 nan 0.000 0.236 27 A C 0.499 178.029 177.584 -0.089 0.000 1.062 27 A CA 0.333 52.352 52.037 -0.029 0.000 0.760 27 A CB 0.381 19.397 19.000 0.026 0.000 0.995 27 A HN -0.606 7.392 8.150 -0.049 0.122 0.501 28 S N 1.979 117.612 115.700 -0.112 0.000 2.569 28 S HA -0.218 nan 4.470 nan 0.000 0.274 28 S C -0.717 173.630 174.600 -0.422 0.000 1.353 28 S CA 1.060 59.037 58.200 -0.371 0.000 1.023 28 S CB 0.594 63.553 63.200 -0.400 0.000 0.876 28 S HN 0.282 8.575 8.310 -0.027 0.000 0.540 29 D N 0.574 120.507 120.400 -0.779 0.000 2.686 29 D HA 0.255 nan 4.640 nan 0.000 0.249 29 D C -1.576 174.198 176.300 -0.878 0.000 1.260 29 D CA -0.220 53.456 54.000 -0.540 0.000 0.910 29 D CB 1.171 41.804 40.800 -0.278 0.000 1.323 29 D HN 0.025 7.758 8.370 -1.063 0.000 0.561 30 F N 3.479 123.064 119.950 -0.609 0.000 2.603 30 F HA 0.503 nan 4.527 nan 0.000 0.317 30 F C -1.818 173.883 175.800 -0.165 0.000 1.066 30 F CA -3.060 54.641 58.000 -0.497 0.000 0.941 30 F CB 1.519 40.081 39.000 -0.730 0.000 1.291 30 F HN -0.199 7.690 8.300 -0.685 0.000 0.472 31 P HA 0.118 nan 4.420 nan 0.000 0.271 31 P C -1.617 175.852 177.300 0.282 0.000 1.218 31 P CA -0.349 62.865 63.100 0.190 0.000 0.780 31 P CB 1.075 32.851 31.700 0.126 0.000 0.901 32 C N 2.859 122.304 119.300 0.242 0.000 2.814 32 C HA 0.312 nan 4.460 nan 0.000 0.242 32 C C 1.346 176.407 174.990 0.118 0.000 1.704 32 C CA -1.069 58.084 59.018 0.225 0.000 1.608 32 C CB -0.985 26.892 27.740 0.228 0.000 2.939 32 C HN 0.478 8.822 8.230 0.189 0.000 0.512 33 R N 1.536 122.094 120.500 0.096 0.000 2.091 33 R HA -0.364 nan 4.340 nan 0.000 0.238 33 R C 1.679 177.974 176.300 -0.007 0.000 1.136 33 R CA 3.982 60.108 56.100 0.043 0.000 0.959 33 R CB -0.403 29.924 30.300 0.044 0.000 0.856 33 R HN 0.174 8.665 8.270 0.121 -0.148 0.437 34 V N -1.781 118.132 119.914 -0.001 0.000 2.343 34 V HA -0.293 nan 4.120 nan 0.000 0.247 34 V C 2.272 178.175 176.094 -0.319 0.000 1.051 34 V CA 3.728 65.979 62.300 -0.082 0.000 1.036 34 V CB -0.922 30.916 31.823 0.025 0.000 0.654 34 V HN -0.160 8.538 8.190 0.051 -0.477 0.451 35 A N -0.755 121.904 122.820 -0.269 0.000 1.940 35 A HA -0.276 nan 4.320 nan 0.000 0.219 35 A C 1.467 178.870 177.584 -0.301 0.000 1.176 35 A CA 2.959 54.736 52.037 -0.434 0.000 0.631 35 A CB -0.581 18.434 19.000 0.026 0.000 0.814 35 A HN -0.092 8.033 8.150 -0.041 0.000 0.446 36 K N -5.637 114.677 120.400 -0.143 0.000 2.459 36 K HA -0.001 nan 4.320 nan 0.000 0.193 36 K C -0.206 176.339 176.600 -0.090 0.000 1.030 36 K CA -1.221 55.017 56.287 -0.082 0.000 1.026 36 K CB -0.231 32.258 32.500 -0.019 0.000 0.809 36 K HN -0.644 7.425 8.250 -0.098 0.122 0.504 37 L N 0.875 122.018 121.223 -0.133 0.000 2.514 37 L HA -0.059 nan 4.340 nan 0.000 0.280 37 L C -0.523 176.295 176.870 -0.088 0.000 1.223 37 L CA -1.172 53.608 54.840 -0.100 0.000 0.864 37 L CB -1.493 40.495 42.059 -0.119 0.000 1.118 37 L HN -0.875 7.078 8.230 -0.184 0.167 0.494 38 P HA -0.186 nan 4.420 nan 0.000 0.216 38 P C 1.205 178.485 177.300 -0.033 0.000 1.150 38 P CA 2.807 65.887 63.100 -0.033 0.000 0.843 38 P CB -0.114 31.575 31.700 -0.018 0.000 0.787 39 K N -5.058 115.319 120.400 -0.038 0.000 2.280 39 K HA -0.250 nan 4.320 nan 0.000 0.202 39 K C 0.659 177.244 176.600 -0.025 0.000 1.047 39 K CA 2.435 58.708 56.287 -0.023 0.000 0.942 39 K CB -0.900 31.590 32.500 -0.016 0.000 0.739 39 K HN 0.182 8.391 8.250 -0.043 0.016 0.457 40 N N -1.917 116.731 118.700 -0.086 0.000 2.230 40 N HA 0.175 nan 4.740 nan 0.000 0.202 40 N C 0.813 176.292 175.510 -0.052 0.000 1.119 40 N CA -0.203 52.785 53.050 -0.104 0.000 0.851 40 N CB 0.371 38.591 38.487 -0.446 0.000 0.990 40 N HN -0.305 7.856 8.380 -0.118 0.149 0.497 41 K N 1.957 122.337 120.400 -0.033 0.000 2.032 41 K HA -0.358 nan 4.320 nan 0.000 0.209 41 K C 0.798 177.410 176.600 0.020 0.000 1.048 41 K CA 3.971 60.253 56.287 -0.009 0.000 0.927 41 K CB -0.049 32.447 32.500 -0.006 0.000 0.712 41 K HN -0.432 7.621 8.250 -0.036 0.175 0.441 42 N N -4.887 113.831 118.700 0.031 0.000 2.521 42 N HA -0.141 nan 4.740 nan 0.000 0.188 42 N C 0.684 176.232 175.510 0.064 0.000 1.146 42 N CA 0.882 53.954 53.050 0.037 0.000 0.893 42 N CB -0.932 37.575 38.487 0.034 0.000 0.975 42 N HN 0.186 8.583 8.380 0.029 0.000 0.451 43 R N -3.130 117.437 120.500 0.112 0.000 2.359 43 R HA 0.072 nan 4.340 nan 0.000 0.231 43 R C -1.283 175.121 176.300 0.173 0.000 0.913 43 R CA 0.049 56.259 56.100 0.182 0.000 1.075 43 R CB 0.498 30.996 30.300 0.329 0.000 1.087 43 R HN -0.405 7.718 8.270 0.101 0.208 0.515 44 N N -1.159 117.605 118.700 0.107 0.000 2.314 44 N HA 0.160 nan 4.740 nan 0.000 0.294 44 N C -1.124 174.366 175.510 -0.033 0.000 1.029 44 N CA -0.638 52.457 53.050 0.076 0.000 0.845 44 N CB 1.621 40.172 38.487 0.106 0.000 1.321 44 N HN -0.809 7.544 8.380 0.073 0.071 0.481 45 R N 2.896 123.321 120.500 -0.125 0.000 2.062 45 R HA -0.146 nan 4.340 nan 0.000 0.229 45 R C -0.116 175.875 176.300 -0.515 0.000 1.128 45 R CA 2.583 58.455 56.100 -0.380 0.000 0.960 45 R CB 0.703 30.678 30.300 -0.542 0.000 0.855 45 R HN 0.291 8.614 8.270 -0.084 -0.103 0.432 46 Y N -3.718 116.605 120.300 0.037 0.000 2.328 46 Y HA 0.181 nan 4.550 nan 0.000 0.336 46 Y C 0.380 176.307 175.900 0.043 0.000 0.960 46 Y CA -1.731 56.394 58.100 0.042 0.000 1.134 46 Y CB 0.939 39.425 38.460 0.044 0.000 1.166 46 Y HN -0.205 8.060 8.280 -0.024 0.000 0.464 47 R N 3.779 124.386 120.500 0.178 0.000 2.117 47 R HA -0.358 nan 4.340 nan 0.000 0.243 47 R C 0.986 177.358 176.300 0.120 0.000 1.143 47 R CA 2.698 58.867 56.100 0.116 0.000 0.968 47 R CB -0.312 30.043 30.300 0.091 0.000 0.863 47 R HN 0.629 9.008 8.270 0.181 0.000 0.444 48 D N -4.775 115.711 120.400 0.143 0.000 2.340 48 D HA 0.006 nan 4.640 nan 0.000 0.220 48 D C -0.192 176.168 176.300 0.100 0.000 1.039 48 D CA 1.101 55.166 54.000 0.108 0.000 0.866 48 D CB 0.057 40.910 40.800 0.088 0.000 0.913 48 D HN 0.134 8.596 8.370 0.182 0.016 0.523 49 V N 0.771 120.765 119.914 0.133 0.000 2.325 49 V HA 0.235 nan 4.120 nan 0.000 0.280 49 V C -1.649 174.497 176.094 0.087 0.000 1.016 49 V CA -1.285 61.072 62.300 0.095 0.000 0.818 49 V CB -0.516 31.376 31.823 0.115 0.000 1.019 49 V HN -0.536 7.595 8.190 0.187 0.171 0.434 50 S N 7.014 122.738 115.700 0.039 0.000 2.599 50 S HA 0.609 nan 4.470 nan 0.000 0.294 50 S C -2.828 171.744 174.600 -0.047 0.000 1.094 50 S CA -2.849 55.384 58.200 0.055 0.000 0.931 50 S CB 2.063 65.318 63.200 0.092 0.000 1.093 50 S HN -0.564 7.751 8.310 0.008 0.000 0.488 51 P HA 0.207 nan 4.420 nan 0.000 0.290 51 P C -1.415 175.906 177.300 0.034 0.000 1.276 51 P CA -0.579 62.479 63.100 -0.069 0.000 0.808 51 P CB 0.687 32.391 31.700 0.007 0.000 0.966 52 F N 0.715 120.703 119.950 0.063 0.000 2.506 52 F HA -0.192 nan 4.527 nan 0.000 0.351 52 F C 1.861 177.679 175.800 0.030 0.000 1.136 52 F CA -0.331 57.715 58.000 0.076 0.000 1.298 52 F CB 0.121 39.157 39.000 0.061 0.000 1.145 52 F HN 0.149 8.263 8.300 -0.309 0.000 0.593 53 D N 3.528 124.100 120.400 0.288 0.000 2.178 53 D HA -0.292 nan 4.640 nan 0.000 0.201 53 D C 1.271 177.656 176.300 0.143 0.000 0.980 53 D CA 3.403 57.513 54.000 0.183 0.000 0.842 53 D CB -0.229 40.664 40.800 0.155 0.000 0.948 53 D HN 0.599 9.068 8.370 0.338 0.104 0.472 54 H N -3.549 115.569 119.070 0.079 0.000 2.495 54 H HA -0.067 nan 4.556 nan 0.000 0.287 54 H C 0.594 175.956 175.328 0.057 0.000 1.033 54 H CA 1.772 57.818 56.048 -0.003 0.000 1.307 54 H CB 0.070 29.718 29.762 -0.190 0.000 1.401 54 H HN 0.133 8.528 8.280 0.246 0.033 0.555 55 S N -3.128 112.381 115.700 -0.319 0.000 2.666 55 S HA 0.204 nan 4.470 nan 0.000 0.239 55 S C -0.712 173.869 174.600 -0.030 0.000 1.031 55 S CA -0.448 57.666 58.200 -0.142 0.000 1.015 55 S CB 1.382 64.481 63.200 -0.169 0.000 0.981 55 S HN -0.536 7.569 8.310 -0.288 0.032 0.547 56 R N 1.945 122.438 120.500 -0.010 0.000 2.694 56 R HA 0.152 nan 4.340 nan 0.000 0.268 56 R C -0.414 175.874 176.300 -0.020 0.000 1.061 56 R CA 0.073 56.167 56.100 -0.009 0.000 1.133 56 R CB 0.608 30.932 30.300 0.040 0.000 1.020 56 R HN -0.720 7.553 8.270 0.005 0.000 0.475 57 I N 3.559 124.089 120.570 -0.067 0.000 2.371 57 I HA -0.064 nan 4.170 nan 0.000 0.290 57 I C -1.265 174.809 176.117 -0.072 0.000 1.028 57 I CA -0.601 60.657 61.300 -0.069 0.000 1.345 57 I CB 1.073 39.003 38.000 -0.117 0.000 1.407 57 I HN 0.388 8.436 8.210 -0.101 0.101 0.501 58 K N 5.175 125.571 120.400 -0.007 0.000 2.156 58 K HA 0.301 nan 4.320 nan 0.000 0.271 58 K C -1.066 175.560 176.600 0.043 0.000 0.995 58 K CA -1.419 54.881 56.287 0.022 0.000 0.890 58 K CB 1.040 33.584 32.500 0.074 0.000 1.073 58 K HN 0.094 8.359 8.250 0.025 0.000 0.454 59 L N 0.414 121.636 121.223 -0.001 0.000 2.417 59 L HA 0.111 nan 4.340 nan 0.000 0.268 59 L C 0.716 177.684 176.870 0.163 0.000 1.158 59 L CA -0.889 53.944 54.840 -0.013 0.000 0.819 59 L CB 0.671 42.684 42.059 -0.077 0.000 1.112 59 L HN 0.269 8.358 8.230 -0.027 0.125 0.458 60 H N 4.676 123.751 119.070 0.009 0.000 2.855 60 H HA -0.046 nan 4.556 nan 0.000 0.238 60 H C -1.350 173.993 175.328 0.026 0.000 1.847 60 H CA -0.406 55.656 56.048 0.024 0.000 1.368 60 H CB -1.567 28.222 29.762 0.045 0.000 1.758 60 H HN 0.267 9.112 8.280 0.006 -0.561 0.546 61 Q N 1.674 121.550 119.800 0.126 0.000 2.295 61 Q HA 0.115 nan 4.340 nan 0.000 0.268 61 Q C -1.205 174.826 176.000 0.051 0.000 1.010 61 Q CA -1.478 54.370 55.803 0.076 0.000 0.856 61 Q CB 2.040 30.812 28.738 0.057 0.000 1.349 61 Q HN -0.400 7.890 8.270 0.116 0.050 0.412 62 E N 1.112 121.338 120.200 0.042 0.000 2.358 62 E HA -0.220 nan 4.350 nan 0.000 0.195 62 E C -0.177 176.441 176.600 0.030 0.000 1.010 62 E CA 1.331 57.751 56.400 0.032 0.000 0.856 62 E CB 0.027 29.742 29.700 0.026 0.000 0.795 62 E HN 0.538 8.925 8.360 0.044 0.000 0.504 63 D N 0.922 121.341 120.400 0.032 0.000 2.088 63 D HA -0.175 nan 4.640 nan 0.000 0.196 63 D C -0.605 175.711 176.300 0.027 0.000 0.983 63 D CA 1.935 55.954 54.000 0.031 0.000 0.846 63 D CB 0.535 41.358 40.800 0.038 0.000 0.992 63 D HN -0.179 8.164 8.370 0.036 0.048 0.448 64 N N -1.373 117.338 118.700 0.017 0.000 2.571 64 N HA 0.149 nan 4.740 nan 0.000 0.286 64 N C -1.651 173.853 175.510 -0.010 0.000 1.138 64 N CA -0.185 52.874 53.050 0.015 0.000 0.859 64 N CB 1.668 40.165 38.487 0.016 0.000 1.414 64 N HN -0.350 8.375 8.380 0.010 -0.340 0.529 65 D N 4.556 124.972 120.400 0.026 0.000 2.324 65 D HA -0.127 nan 4.640 nan 0.000 0.235 65 D C -0.512 175.791 176.300 0.005 0.000 1.095 65 D CA -0.553 53.455 54.000 0.013 0.000 0.871 65 D CB -0.921 39.908 40.800 0.049 0.000 0.906 65 D HN 0.181 8.578 8.370 0.045 0.000 0.522 66 Y N 1.274 121.511 120.300 -0.106 0.000 2.316 66 Y HA 0.137 nan 4.550 nan 0.000 0.331 66 Y C -2.157 173.661 175.900 -0.137 0.000 1.083 66 Y CA 0.943 58.986 58.100 -0.094 0.000 1.206 66 Y CB 1.606 40.032 38.460 -0.056 0.000 1.195 66 Y HN -0.528 7.975 8.280 0.097 -0.164 0.497 67 I N 5.919 125.856 120.570 -1.056 0.000 2.680 67 I HA 0.110 nan 4.170 nan 0.000 0.291 67 I C -2.745 172.798 176.117 -0.957 0.000 1.244 67 I CA -1.245 59.587 61.300 -0.779 0.000 1.042 67 I CB 3.285 41.055 38.000 -0.382 0.000 1.277 67 I HN 0.078 7.600 8.210 -1.148 0.000 0.423 68 N N 8.773 127.097 118.700 -0.627 0.000 2.498 68 N HA -0.044 nan 4.740 nan 0.000 0.277 68 N C -2.090 173.292 175.510 -0.213 0.000 1.208 68 N CA -0.094 52.769 53.050 -0.313 0.000 1.029 68 N CB -0.892 37.562 38.487 -0.055 0.000 1.403 68 N HN 0.531 8.669 8.380 -0.402 0.000 0.500 69 A N 4.614 127.299 122.820 -0.225 0.000 2.517 69 A HA 0.503 nan 4.320 nan 0.000 0.297 69 A C -2.210 175.305 177.584 -0.115 0.000 1.050 69 A CA -0.369 51.573 52.037 -0.157 0.000 0.694 69 A CB 3.421 22.304 19.000 -0.195 0.000 1.277 69 A HN 0.260 8.224 8.150 -0.281 0.018 0.400 70 S N 1.396 117.051 115.700 -0.074 0.000 2.500 70 S HA 0.787 nan 4.470 nan 0.000 0.301 70 S C -1.687 172.909 174.600 -0.006 0.000 1.092 70 S CA -1.332 56.846 58.200 -0.036 0.000 1.030 70 S CB 2.624 65.807 63.200 -0.028 0.000 1.031 70 S HN 0.624 8.894 8.310 -0.067 0.000 0.483 71 L N 6.345 127.572 121.223 0.006 0.000 2.312 71 L HA 0.288 nan 4.340 nan 0.000 0.287 71 L C -1.417 175.436 176.870 -0.029 0.000 1.091 71 L CA -0.444 54.390 54.840 -0.011 0.000 0.846 71 L CB 0.529 42.577 42.059 -0.019 0.000 1.219 71 L HN 0.655 8.784 8.230 0.012 0.108 0.439 72 I N 9.254 129.801 120.570 -0.039 0.000 2.347 72 I HA -0.048 nan 4.170 nan 0.000 0.294 72 I C -1.708 174.174 176.117 -0.393 0.000 1.090 72 I CA -0.741 60.453 61.300 -0.177 0.000 1.314 72 I CB 0.231 38.286 38.000 0.092 0.000 1.423 72 I HN 0.720 8.946 8.210 0.025 0.000 0.503 73 K N 8.720 128.554 120.400 -0.943 0.000 2.347 73 K HA 0.371 nan 4.320 nan 0.000 0.262 73 K C -0.955 175.315 176.600 -0.550 0.000 1.052 73 K CA -1.180 54.744 56.287 -0.606 0.000 0.946 73 K CB 1.026 33.267 32.500 -0.433 0.000 1.220 73 K HN 0.153 7.266 8.250 -1.895 0.000 0.450 74 M N 7.473 126.917 119.600 -0.260 0.000 2.261 74 M HA 0.199 nan 4.480 nan 0.000 0.349 74 M C 0.111 176.375 176.300 -0.060 0.000 1.305 74 M CA -2.789 52.456 55.300 -0.093 0.000 1.240 74 M CB -1.890 30.715 32.600 0.008 0.000 1.394 74 M HN 0.611 8.762 8.290 -0.232 0.000 0.438 75 E N 6.447 126.638 120.200 -0.014 0.000 2.023 75 E HA -0.417 nan 4.350 nan 0.000 0.196 75 E C 1.433 178.035 176.600 0.004 0.000 1.003 75 E CA 3.603 60.005 56.400 0.003 0.000 0.809 75 E CB -0.237 29.491 29.700 0.046 0.000 0.755 75 E HN 0.163 8.536 8.360 0.022 0.000 0.449 76 E N 0.558 120.772 120.200 0.025 0.000 2.033 76 E HA -0.314 nan 4.350 nan 0.000 0.199 76 E C 0.129 176.731 176.600 0.005 0.000 1.011 76 E CA 2.555 58.967 56.400 0.020 0.000 0.815 76 E CB -0.809 28.912 29.700 0.035 0.000 0.755 76 E HN 0.389 8.776 8.360 0.045 0.000 0.451 77 A N -3.652 119.170 122.820 0.005 0.000 2.121 77 A HA -0.081 nan 4.320 nan 0.000 0.218 77 A C -0.580 176.982 177.584 -0.036 0.000 1.154 77 A CA 0.510 52.542 52.037 -0.008 0.000 0.679 77 A CB -0.684 18.320 19.000 0.007 0.000 0.795 77 A HN 0.038 8.198 8.150 0.017 0.000 0.458 78 Q N -4.462 115.309 119.800 -0.048 0.000 2.457 78 Q HA -0.389 nan 4.340 nan 0.000 0.333 78 Q C -0.950 174.981 176.000 -0.116 0.000 1.448 78 Q CA 0.907 56.667 55.803 -0.072 0.000 0.891 78 Q CB -1.939 26.766 28.738 -0.054 0.000 1.142 78 Q HN -0.516 7.547 8.270 -0.035 0.186 0.375 79 R N -0.937 119.461 120.500 -0.170 0.000 2.604 79 R HA 0.338 nan 4.340 nan 0.000 0.270 79 R C -2.753 173.294 176.300 -0.422 0.000 1.052 79 R CA -0.883 55.034 56.100 -0.306 0.000 0.902 79 R CB 4.330 34.433 30.300 -0.328 0.000 1.233 79 R HN -0.399 7.781 8.270 -0.149 0.000 0.455 80 S N 3.591 118.975 115.700 -0.526 0.000 2.568 80 S HA 0.890 nan 4.470 nan 0.000 0.293 80 S C -1.579 172.671 174.600 -0.584 0.000 1.089 80 S CA -0.637 57.295 58.200 -0.446 0.000 0.945 80 S CB 3.062 66.115 63.200 -0.246 0.000 1.077 80 S HN 0.266 8.282 8.310 -0.490 0.000 0.485 81 Y N -1.175 119.081 120.300 -0.073 0.000 2.562 81 Y HA 0.445 nan 4.550 nan 0.000 0.345 81 Y C -1.600 174.264 175.900 -0.060 0.000 1.045 81 Y CA -1.236 56.842 58.100 -0.038 0.000 1.028 81 Y CB 4.419 42.885 38.460 0.010 0.000 1.297 81 Y HN 0.673 8.944 8.280 -0.015 0.000 0.463 82 I N 1.073 121.706 120.570 0.104 0.000 2.354 82 I HA 0.428 nan 4.170 nan 0.000 0.286 82 I C -1.410 174.717 176.117 0.017 0.000 1.007 82 I CA -0.808 60.498 61.300 0.010 0.000 1.167 82 I CB 1.148 39.102 38.000 -0.077 0.000 1.320 82 I HN 0.588 8.866 8.210 0.112 0.000 0.458 83 L N 7.282 128.514 121.223 0.014 0.000 2.307 83 L HA 0.716 nan 4.340 nan 0.000 0.282 83 L C -1.561 175.298 176.870 -0.019 0.000 1.051 83 L CA -1.082 53.760 54.840 0.003 0.000 0.804 83 L CB 0.652 42.710 42.059 -0.002 0.000 1.197 83 L HN 0.443 8.683 8.230 0.016 0.000 0.431 84 T N 3.217 117.775 114.554 0.007 0.000 2.868 84 T HA 0.504 nan 4.350 nan 0.000 0.306 84 T C -1.899 172.814 174.700 0.022 0.000 1.224 84 T CA -1.681 60.411 62.100 -0.013 0.000 1.012 84 T CB 2.543 71.379 68.868 -0.053 0.000 1.221 84 T HN 0.115 8.384 8.240 0.048 0.000 0.499 85 Q N 2.108 121.898 119.800 -0.017 0.000 2.382 85 Q HA 0.086 nan 4.340 nan 0.000 0.229 85 Q C 0.617 176.541 176.000 -0.126 0.000 1.006 85 Q CA -0.949 54.850 55.803 -0.005 0.000 0.916 85 Q CB 1.042 29.777 28.738 -0.005 0.000 1.235 85 Q HN -0.181 8.065 8.270 -0.041 0.000 0.512 86 G N -0.119 108.622 108.800 -0.099 0.000 2.365 86 G HA2 0.045 nan 3.960 nan 0.000 0.249 86 G HA3 0.045 nan 3.960 nan 0.000 0.249 86 G C -1.329 173.361 174.900 -0.352 0.000 1.288 86 G CA -1.721 43.196 45.100 -0.306 0.000 0.887 86 G HN 0.036 8.226 8.290 0.014 0.108 0.524 87 P HA -0.086 nan 4.420 nan 0.000 0.266 87 P C -1.248 175.925 177.300 -0.211 0.000 1.193 87 P CA 0.251 63.102 63.100 -0.415 0.000 0.770 87 P CB 0.441 31.728 31.700 -0.689 0.000 0.836 88 L N 0.890 122.028 121.223 -0.142 0.000 2.416 88 L HA 0.328 nan 4.340 nan 0.000 0.262 88 L C -0.046 176.785 176.870 -0.066 0.000 1.093 88 L CA -2.353 52.433 54.840 -0.090 0.000 0.801 88 L CB -0.714 41.303 42.059 -0.070 0.000 1.191 88 L HN 0.484 8.632 8.230 -0.136 0.000 0.459 89 P HA -0.242 nan 4.420 nan 0.000 0.217 89 P C 0.172 177.456 177.300 -0.026 0.000 1.151 89 P CA 2.674 65.763 63.100 -0.018 0.000 0.849 89 P CB 0.034 31.726 31.700 -0.014 0.000 0.787 90 N N -7.209 111.463 118.700 -0.047 0.000 2.373 90 N HA -0.050 nan 4.740 nan 0.000 0.181 90 N C 0.436 175.816 175.510 -0.216 0.000 1.082 90 N CA 0.795 53.800 53.050 -0.076 0.000 0.885 90 N CB -0.401 38.069 38.487 -0.028 0.000 0.977 90 N HN 0.452 8.792 8.380 -0.040 0.016 0.462 91 T N -5.633 108.800 114.554 -0.202 0.000 3.174 91 T HA 0.406 nan 4.350 nan 0.000 0.269 91 T C 0.966 175.510 174.700 -0.260 0.000 1.017 91 T CA -0.091 61.817 62.100 -0.320 0.000 0.899 91 T CB 0.617 69.480 68.868 -0.009 0.000 1.077 91 T HN -0.096 7.890 8.240 -0.123 0.181 0.552 92 C N 1.792 120.969 119.300 -0.205 0.000 2.450 92 C HA -0.120 nan 4.460 nan 0.000 0.279 92 C C 2.111 176.885 174.990 -0.359 0.000 1.335 92 C CA 3.704 62.602 59.018 -0.201 0.000 1.749 92 C CB -1.525 26.219 27.740 0.007 0.000 1.963 92 C HN -0.082 8.059 8.230 -0.149 0.000 0.501 93 G N -0.379 108.236 108.800 -0.308 0.000 2.404 93 G HA2 -0.332 nan 3.960 nan 0.000 0.215 93 G HA3 -0.332 nan 3.960 nan 0.000 0.215 93 G C 0.964 175.839 174.900 -0.043 0.000 1.174 93 G CA 2.254 47.227 45.100 -0.210 0.000 0.780 93 G HN 0.434 8.563 8.290 -0.234 0.020 0.537 94 H N 2.976 122.016 119.070 -0.051 0.000 2.319 94 H HA -0.392 nan 4.556 nan 0.000 0.299 94 H C 2.253 177.506 175.328 -0.125 0.000 1.092 94 H CA 1.965 57.974 56.048 -0.065 0.000 1.302 94 H CB -0.082 29.639 29.762 -0.070 0.000 1.373 94 H HN -0.360 7.700 8.280 -0.366 0.000 0.497 95 F N 0.895 120.713 119.950 -0.221 0.000 2.091 95 F HA -0.512 nan 4.527 nan 0.000 0.299 95 F C 1.194 176.682 175.800 -0.520 0.000 1.103 95 F CA 4.044 61.756 58.000 -0.479 0.000 1.228 95 F CB -0.086 38.460 39.000 -0.757 0.000 0.984 95 F HN -0.222 8.104 8.300 0.043 0.000 0.477 96 W N -3.379 117.903 121.300 -0.030 0.000 2.518 96 W HA -0.336 nan 4.660 nan 0.000 0.273 96 W C 2.117 178.631 176.519 -0.010 0.000 1.247 96 W CA 2.570 59.892 57.345 -0.038 0.000 1.288 96 W CB 0.126 29.531 29.460 -0.091 0.000 1.107 96 W HN -0.381 7.757 8.180 -0.071 0.000 0.586 97 E N 1.105 121.386 120.200 0.135 0.000 2.072 97 E HA -0.449 nan 4.350 nan 0.000 0.191 97 E C 1.873 178.499 176.600 0.043 0.000 0.985 97 E CA 3.086 59.557 56.400 0.119 0.000 0.801 97 E CB -0.268 29.477 29.700 0.075 0.000 0.750 97 E HN -0.062 8.222 8.360 0.081 0.124 0.452 98 M N 0.208 119.740 119.600 -0.113 0.000 2.086 98 M HA -0.384 nan 4.480 nan 0.000 0.261 98 M C 2.001 178.170 176.300 -0.217 0.000 1.067 98 M CA 4.078 59.242 55.300 -0.227 0.000 1.116 98 M CB 0.083 32.475 32.600 -0.346 0.000 1.348 98 M HN 0.134 8.238 8.290 -0.132 0.106 0.407 99 V N -0.725 119.031 119.914 -0.263 0.000 2.332 99 V HA -0.468 nan 4.120 nan 0.000 0.248 99 V C 1.351 177.465 176.094 0.035 0.000 1.055 99 V CA 5.242 67.448 62.300 -0.156 0.000 1.038 99 V CB -1.019 30.753 31.823 -0.085 0.000 0.651 99 V HN -0.061 7.840 8.190 -0.376 0.063 0.450 100 W N -0.635 120.666 121.300 0.001 0.000 2.352 100 W HA -0.482 nan 4.660 nan 0.000 0.322 100 W C 1.783 178.279 176.519 -0.039 0.000 1.208 100 W CA 3.731 61.089 57.345 0.022 0.000 1.286 100 W CB 0.226 29.718 29.460 0.054 0.000 1.167 100 W HN -0.065 8.241 8.180 0.334 0.074 0.469 101 E N -2.328 117.905 120.200 0.056 0.000 2.118 101 E HA -0.465 nan 4.350 nan 0.000 0.195 101 E C 2.960 179.450 176.600 -0.184 0.000 0.992 101 E CA 3.127 59.449 56.400 -0.129 0.000 0.804 101 E CB -0.219 29.211 29.700 -0.451 0.000 0.741 101 E HN 0.134 8.589 8.360 0.158 0.000 0.458 102 Q N -4.181 115.512 119.800 -0.179 0.000 2.451 102 Q HA -0.054 nan 4.340 nan 0.000 0.206 102 Q C -0.101 175.819 176.000 -0.133 0.000 0.947 102 Q CA -0.850 54.869 55.803 -0.139 0.000 0.937 102 Q CB -0.031 28.620 28.738 -0.146 0.000 1.025 102 Q HN -0.327 7.823 8.270 -0.171 0.017 0.511 103 K N -3.489 116.797 120.400 -0.190 0.000 3.167 103 K HA -0.399 nan 4.320 nan 0.000 0.272 103 K C -0.535 175.996 176.600 -0.114 0.000 1.137 103 K CA 0.497 56.664 56.287 -0.201 0.000 0.800 103 K CB -1.953 30.455 32.500 -0.154 0.000 1.253 103 K HN -0.159 7.767 8.250 -0.233 0.184 0.497 104 S N -0.382 115.256 115.700 -0.103 0.000 2.576 104 S HA -0.063 nan 4.470 nan 0.000 0.276 104 S C -0.177 174.392 174.600 -0.052 0.000 1.339 104 S CA 1.602 59.763 58.200 -0.065 0.000 1.039 104 S CB 0.501 63.654 63.200 -0.078 0.000 0.902 104 S HN -0.322 7.916 8.310 -0.121 0.000 0.516 105 R N 2.775 123.224 120.500 -0.086 0.000 2.287 105 R HA 0.164 nan 4.340 nan 0.000 0.197 105 R C -1.230 175.057 176.300 -0.021 0.000 0.900 105 R CA 0.503 56.508 56.100 -0.158 0.000 1.052 105 R CB 2.156 32.111 30.300 -0.576 0.000 1.117 105 R HN 0.567 8.792 8.270 -0.074 0.000 0.568 106 G N -5.052 103.775 108.800 0.044 0.000 2.533 106 G HA2 0.642 nan 3.960 nan 0.000 0.304 106 G HA3 0.642 nan 3.960 nan 0.000 0.304 106 G C -3.092 171.911 174.900 0.173 0.000 1.263 106 G CA -1.184 44.023 45.100 0.179 0.000 0.964 106 G HN -0.525 7.769 8.290 0.006 0.000 0.479 107 V N 1.164 121.223 119.914 0.242 0.000 2.569 107 V HA 0.580 nan 4.120 nan 0.000 0.301 107 V C -1.391 174.781 176.094 0.130 0.000 1.044 107 V CA -0.587 61.848 62.300 0.224 0.000 0.874 107 V CB 3.086 35.174 31.823 0.443 0.000 1.002 107 V HN 0.222 8.580 8.190 0.280 0.000 0.424 108 V N 8.085 128.003 119.914 0.007 0.000 2.347 108 V HA 0.674 nan 4.120 nan 0.000 0.280 108 V C -1.944 173.987 176.094 -0.272 0.000 1.021 108 V CA -1.385 60.840 62.300 -0.125 0.000 0.847 108 V CB 1.156 32.718 31.823 -0.436 0.000 0.990 108 V HN 0.945 9.138 8.190 0.006 0.000 0.444 109 M N 7.562 126.969 119.600 -0.322 0.000 2.149 109 M HA 0.682 nan 4.480 nan 0.000 0.342 109 M C -1.733 174.395 176.300 -0.287 0.000 1.068 109 M CA -1.142 53.819 55.300 -0.564 0.000 0.991 109 M CB 2.623 34.876 32.600 -0.579 0.000 1.596 109 M HN 1.003 9.049 8.290 -0.223 0.111 0.439 110 L N 4.942 125.952 121.223 -0.354 0.000 3.110 110 L HA 0.150 nan 4.340 nan 0.000 0.266 110 L C -2.229 174.528 176.870 -0.189 0.000 1.257 110 L CA -0.760 53.936 54.840 -0.240 0.000 1.038 110 L CB -1.165 40.620 42.059 -0.457 0.000 1.395 110 L HN 0.390 8.294 8.230 -0.542 0.000 0.566 111 N N -3.018 115.652 118.700 -0.049 0.000 2.972 111 N HA 0.136 nan 4.740 nan 0.000 0.262 111 N C -2.275 173.394 175.510 0.265 0.000 1.478 111 N CA -1.438 51.643 53.050 0.051 0.000 0.841 111 N CB 2.683 41.165 38.487 -0.009 0.000 1.512 111 N HN -0.678 7.594 8.380 -0.062 0.071 0.548 112 R N -2.318 118.338 120.500 0.260 0.000 2.778 112 R HA 0.261 nan 4.340 nan 0.000 0.277 112 R C 0.266 176.719 176.300 0.255 0.000 0.977 112 R CA -0.805 55.498 56.100 0.338 0.000 0.950 112 R CB 2.287 32.736 30.300 0.248 0.000 1.165 112 R HN -0.580 7.996 8.270 0.179 -0.199 0.474 113 V N 1.636 121.711 119.914 0.267 0.000 2.392 113 V HA -0.247 nan 4.120 nan 0.000 0.249 113 V C 0.576 176.743 176.094 0.122 0.000 1.059 113 V CA 3.472 65.878 62.300 0.176 0.000 1.051 113 V CB 0.122 32.007 31.823 0.104 0.000 0.658 113 V HN 0.423 8.817 8.190 0.340 0.000 0.455 114 M N -2.424 117.247 119.600 0.118 0.000 2.253 114 M HA 0.381 nan 4.480 nan 0.000 0.314 114 M C -2.312 174.048 176.300 0.100 0.000 1.019 114 M CA -0.512 54.843 55.300 0.092 0.000 0.932 114 M CB 2.637 35.276 32.600 0.067 0.000 1.606 114 M HN -0.639 7.719 8.290 0.138 0.015 0.430 115 E N 3.849 124.106 120.200 0.096 0.000 2.290 115 E HA 0.357 nan 4.350 nan 0.000 0.274 115 E C -0.710 175.942 176.600 0.087 0.000 0.889 115 E CA -0.654 55.803 56.400 0.096 0.000 0.760 115 E CB 3.141 32.904 29.700 0.105 0.000 1.206 115 E HN 0.887 9.303 8.360 0.092 0.000 0.419 116 K N 2.387 122.833 120.400 0.077 0.000 3.035 116 K HA -0.311 nan 4.320 nan 0.000 0.262 116 K C -0.358 176.277 176.600 0.059 0.000 1.024 116 K CA 0.607 56.934 56.287 0.066 0.000 0.748 116 K CB -1.862 30.682 32.500 0.073 0.000 1.247 116 K HN 0.978 9.274 8.250 0.076 0.000 0.482 117 G N -5.425 103.408 108.800 0.055 0.000 2.184 117 G HA2 -0.287 nan 3.960 nan 0.000 0.264 117 G HA3 -0.287 nan 3.960 nan 0.000 0.264 117 G C -0.580 174.349 174.900 0.048 0.000 0.975 117 G CA -0.032 45.095 45.100 0.046 0.000 0.642 117 G HN 0.092 8.394 8.290 0.058 0.023 0.536 118 S N 0.296 116.033 115.700 0.061 0.000 2.648 118 S HA 0.265 nan 4.470 nan 0.000 0.305 118 S C -1.261 173.379 174.600 0.066 0.000 1.094 118 S CA -1.368 56.869 58.200 0.062 0.000 0.983 118 S CB 2.888 66.133 63.200 0.075 0.000 1.101 118 S HN -0.130 8.033 8.310 0.069 0.189 0.514 119 L N 2.335 123.590 121.223 0.054 0.000 2.312 119 L HA 0.060 nan 4.340 nan 0.000 0.287 119 L C 0.099 177.003 176.870 0.057 0.000 1.091 119 L CA -0.149 54.721 54.840 0.050 0.000 0.846 119 L CB -0.533 41.541 42.059 0.026 0.000 1.219 119 L HN 0.465 8.723 8.230 0.045 0.000 0.439 120 K N 0.412 120.864 120.400 0.086 0.000 2.404 120 K HA 0.119 nan 4.320 nan 0.000 0.194 120 K C -0.876 175.778 176.600 0.090 0.000 1.023 120 K CA -0.964 55.388 56.287 0.107 0.000 1.094 120 K CB -0.429 32.152 32.500 0.136 0.000 0.841 120 K HN 0.221 8.527 8.250 0.094 0.000 0.523 121 C N -3.980 115.367 119.300 0.079 0.000 3.292 121 C HA 0.326 nan 4.460 nan 0.000 0.368 121 C C -1.614 173.421 174.990 0.075 0.000 1.141 121 C CA -0.514 58.553 59.018 0.080 0.000 1.194 121 C CB 2.727 30.581 27.740 0.189 0.000 1.533 121 C HN -0.863 7.361 8.230 0.075 0.051 0.532 122 A N 2.532 125.386 122.820 0.057 0.000 2.313 122 A HA 0.161 nan 4.320 nan 0.000 0.261 122 A C -1.877 175.747 177.584 0.067 0.000 1.090 122 A CA -0.618 51.446 52.037 0.045 0.000 0.807 122 A CB 0.872 19.890 19.000 0.030 0.000 1.055 122 A HN 0.517 8.678 8.150 0.017 0.000 0.492 123 Q N 0.974 120.730 119.800 -0.073 0.000 2.678 123 Q HA -0.027 nan 4.340 nan 0.000 0.222 123 Q C -1.336 174.546 176.000 -0.196 0.000 1.281 123 Q CA -0.833 54.766 55.803 -0.341 0.000 0.994 123 Q CB -1.379 27.125 28.738 -0.389 0.000 1.452 123 Q HN 0.562 8.796 8.270 -0.061 0.000 0.570 124 Y N 1.369 121.684 120.300 0.025 0.000 2.529 124 Y HA 0.059 nan 4.550 nan 0.000 0.290 124 Y C -1.833 174.384 175.900 0.529 0.000 1.177 124 Y CA -1.708 56.539 58.100 0.245 0.000 1.305 124 Y CB -0.137 38.347 38.460 0.041 0.000 1.047 124 Y HN -0.226 8.037 8.280 0.017 0.027 0.522 125 W N -3.629 117.517 121.300 -0.255 0.000 2.950 125 W HA 0.497 nan 4.660 nan 0.000 0.340 125 W C -2.877 173.553 176.519 -0.149 0.000 1.139 125 W CA -3.948 53.281 57.345 -0.193 0.000 1.188 125 W CB 1.886 31.077 29.460 -0.449 0.000 1.426 125 W HN -0.930 6.846 8.180 -0.563 0.066 0.531 126 P HA 0.040 nan 4.420 nan 0.000 0.281 126 P C -1.327 175.905 177.300 -0.113 0.000 1.252 126 P CA -0.261 62.750 63.100 -0.147 0.000 0.778 126 P CB 1.250 32.900 31.700 -0.083 0.000 0.895 127 Q N 0.983 120.671 119.800 -0.187 0.000 2.424 127 Q HA -0.065 nan 4.340 nan 0.000 0.204 127 Q C -0.579 175.406 176.000 -0.025 0.000 0.933 127 Q CA 0.947 56.695 55.803 -0.091 0.000 0.929 127 Q CB 0.694 29.341 28.738 -0.150 0.000 1.037 127 Q HN 0.440 8.571 8.270 -0.230 0.000 0.511 128 K N -0.899 119.476 120.400 -0.042 0.000 2.507 128 K HA 0.247 nan 4.320 nan 0.000 0.251 128 K C 0.154 176.735 176.600 -0.032 0.000 0.943 128 K CA -1.043 55.226 56.287 -0.030 0.000 0.794 128 K CB 2.026 34.501 32.500 -0.042 0.000 1.188 128 K HN -0.381 7.785 8.250 -0.066 0.044 0.428 129 E N 6.515 126.703 120.200 -0.020 0.000 2.171 129 E HA -0.395 nan 4.350 nan 0.000 0.197 129 E C -0.029 176.548 176.600 -0.037 0.000 0.997 129 E CA 2.834 59.218 56.400 -0.025 0.000 0.810 129 E CB -0.860 28.830 29.700 -0.017 0.000 0.738 129 E HN 0.713 9.067 8.360 -0.011 0.000 0.467 130 E N -2.258 117.920 120.200 -0.038 0.000 2.347 130 E HA -0.130 nan 4.350 nan 0.000 0.196 130 E C 0.773 177.340 176.600 -0.054 0.000 1.008 130 E CA 0.853 57.228 56.400 -0.042 0.000 0.852 130 E CB -0.279 29.398 29.700 -0.037 0.000 0.783 130 E HN 0.046 8.355 8.360 -0.034 0.031 0.505 131 K N 0.763 121.125 120.400 -0.063 0.000 2.459 131 K HA 0.205 nan 4.320 nan 0.000 0.218 131 K C -1.139 175.401 176.600 -0.100 0.000 1.067 131 K CA -1.134 55.104 56.287 -0.080 0.000 1.045 131 K CB -0.424 32.027 32.500 -0.081 0.000 1.623 131 K HN -0.435 7.625 8.250 -0.058 0.155 0.509 132 E N 0.783 120.920 120.200 -0.106 0.000 2.392 132 E HA 0.091 nan 4.350 nan 0.000 0.256 132 E C -0.046 176.441 176.600 -0.189 0.000 1.145 132 E CA -0.412 55.909 56.400 -0.133 0.000 0.929 132 E CB 0.452 30.077 29.700 -0.125 0.000 0.998 132 E HN -0.060 8.244 8.360 -0.094 0.000 0.442 133 M N 1.141 120.586 119.600 -0.259 0.000 2.404 133 M HA 0.321 nan 4.480 nan 0.000 0.338 133 M C -1.142 174.797 176.300 -0.601 0.000 1.150 133 M CA -0.427 54.606 55.300 -0.446 0.000 1.016 133 M CB 2.973 35.271 32.600 -0.504 0.000 1.672 133 M HN 0.331 8.486 8.290 -0.225 0.000 0.448 134 I N 0.144 120.313 120.570 -0.668 0.000 2.499 134 I HA 0.419 nan 4.170 nan 0.000 0.288 134 I C -0.763 174.976 176.117 -0.631 0.000 1.048 134 I CA -0.885 60.101 61.300 -0.523 0.000 1.062 134 I CB 2.834 40.679 38.000 -0.258 0.000 1.238 134 I HN 0.155 8.002 8.210 -0.605 0.000 0.426 135 F N 8.193 128.132 119.950 -0.018 0.000 2.334 135 F HA 0.231 nan 4.527 nan 0.000 0.365 135 F C 0.121 175.922 175.800 0.001 0.000 1.124 135 F CA -1.268 56.740 58.000 0.014 0.000 1.166 135 F CB -1.165 37.876 39.000 0.069 0.000 1.355 135 F HN 1.006 9.190 8.300 -0.194 0.000 0.532 136 E N 4.897 125.143 120.200 0.077 0.000 2.038 136 E HA -0.436 nan 4.350 nan 0.000 0.195 136 E C 1.447 178.094 176.600 0.077 0.000 1.000 136 E CA 3.395 59.823 56.400 0.046 0.000 0.803 136 E CB -0.336 29.375 29.700 0.018 0.000 0.750 136 E HN 0.162 8.542 8.360 0.034 0.000 0.448 137 D N -2.612 117.850 120.400 0.104 0.000 2.116 137 D HA -0.257 nan 4.640 nan 0.000 0.193 137 D C 0.631 177.000 176.300 0.116 0.000 0.998 137 D CA 2.482 56.545 54.000 0.105 0.000 0.836 137 D CB -1.346 39.520 40.800 0.111 0.000 0.951 137 D HN 0.325 8.764 8.370 0.115 0.000 0.449 138 T N -5.745 108.900 114.554 0.151 0.000 3.107 138 T HA -0.100 nan 4.350 nan 0.000 0.249 138 T C 0.645 175.390 174.700 0.075 0.000 1.096 138 T CA -1.176 61.000 62.100 0.126 0.000 1.012 138 T CB 0.034 68.990 68.868 0.148 0.000 0.977 138 T HN -0.300 8.059 8.240 0.198 0.000 0.527 139 N N 0.157 118.902 118.700 0.074 0.000 2.708 139 N HA -0.369 nan 4.740 nan 0.000 0.255 139 N C -1.946 173.543 175.510 -0.036 0.000 1.046 139 N CA 0.993 54.049 53.050 0.011 0.000 0.715 139 N CB -1.135 37.342 38.487 -0.017 0.000 0.895 139 N HN 0.084 8.352 8.380 0.104 0.174 0.545 140 L N -3.309 117.936 121.223 0.037 0.000 2.422 140 L HA 0.500 nan 4.340 nan 0.000 0.264 140 L C -2.415 174.477 176.870 0.037 0.000 0.984 140 L CA -0.918 53.924 54.840 0.003 0.000 0.819 140 L CB 4.737 46.854 42.059 0.096 0.000 1.330 140 L HN -0.474 7.833 8.230 0.127 0.000 0.410 141 K N 1.750 122.117 120.400 -0.056 0.000 2.221 141 K HA 0.869 nan 4.320 nan 0.000 0.258 141 K C -2.462 174.076 176.600 -0.104 0.000 0.944 141 K CA -1.551 54.672 56.287 -0.108 0.000 0.823 141 K CB 3.531 35.962 32.500 -0.115 0.000 1.113 141 K HN 0.611 8.803 8.250 -0.096 0.000 0.431 142 L N 5.919 127.049 121.223 -0.156 0.000 2.356 142 L HA 0.646 nan 4.340 nan 0.000 0.277 142 L C -2.533 174.246 176.870 -0.152 0.000 0.996 142 L CA -0.978 53.752 54.840 -0.185 0.000 0.822 142 L CB 3.583 45.499 42.059 -0.239 0.000 1.256 142 L HN 0.904 8.894 8.230 -0.220 0.107 0.413 143 T N 8.435 122.917 114.554 -0.120 0.000 2.881 143 T HA 0.407 nan 4.350 nan 0.000 0.290 143 T C -1.985 172.682 174.700 -0.055 0.000 1.000 143 T CA -0.543 61.508 62.100 -0.081 0.000 0.978 143 T CB 2.616 71.445 68.868 -0.064 0.000 0.997 143 T HN 0.495 8.661 8.240 -0.123 0.000 0.443 144 L N 5.657 126.861 121.223 -0.031 0.000 2.313 144 L HA 0.239 nan 4.340 nan 0.000 0.282 144 L C -0.762 176.103 176.870 -0.009 0.000 1.092 144 L CA 0.365 55.204 54.840 -0.002 0.000 0.831 144 L CB 0.617 42.694 42.059 0.029 0.000 1.159 144 L HN 0.422 8.630 8.230 -0.037 0.000 0.442 145 I N 7.158 127.724 120.570 -0.007 0.000 3.081 145 I HA 0.092 nan 4.170 nan 0.000 0.274 145 I C -0.040 176.075 176.117 -0.003 0.000 1.178 145 I CA 0.315 61.611 61.300 -0.007 0.000 1.460 145 I CB 0.352 38.348 38.000 -0.007 0.000 1.137 145 I HN 0.913 9.119 8.210 -0.007 0.000 0.443 146 S N -2.788 112.912 115.700 0.000 0.000 2.688 146 S HA 0.146 nan 4.470 nan 0.000 0.269 146 S C -2.650 171.952 174.600 0.004 0.000 1.060 146 S CA -0.131 58.071 58.200 0.002 0.000 0.844 146 S CB 1.152 64.351 63.200 -0.002 0.000 1.095 146 S HN -0.658 7.652 8.310 0.000 0.000 0.466 147 E N -0.216 119.988 120.200 0.006 0.000 2.366 147 E HA 0.564 nan 4.350 nan 0.000 0.278 147 E C -2.096 174.498 176.600 -0.009 0.000 0.923 147 E CA -1.559 54.845 56.400 0.006 0.000 0.761 147 E CB 4.048 33.772 29.700 0.039 0.000 1.231 147 E HN 0.123 8.485 8.360 0.004 0.000 0.443 148 D N 2.571 122.956 120.400 -0.024 0.000 2.440 148 D HA 0.382 nan 4.640 nan 0.000 0.252 148 D C -1.081 175.161 176.300 -0.096 0.000 1.180 148 D CA -1.035 52.936 54.000 -0.048 0.000 0.894 148 D CB 1.537 42.314 40.800 -0.037 0.000 1.111 148 D HN 0.564 8.921 8.370 -0.022 0.000 0.544 149 I N 3.026 123.537 120.570 -0.099 0.000 2.474 149 I HA 0.302 nan 4.170 nan 0.000 0.287 149 I C -0.230 175.753 176.117 -0.223 0.000 1.048 149 I CA 0.210 61.422 61.300 -0.146 0.000 1.383 149 I CB 0.774 38.722 38.000 -0.086 0.000 1.412 149 I HN 0.211 8.380 8.210 -0.068 0.000 0.531 150 K N 5.919 126.103 120.400 -0.361 0.000 2.263 150 K HA 0.403 nan 4.320 nan 0.000 0.249 150 K C -0.497 175.920 176.600 -0.305 0.000 1.076 150 K CA -2.671 53.378 56.287 -0.397 0.000 0.884 150 K CB 1.374 33.434 32.500 -0.734 0.000 1.394 150 K HN 0.157 8.166 8.250 -0.402 0.000 0.476 151 S N -0.243 115.341 115.700 -0.193 0.000 2.359 151 S HA -0.278 nan 4.470 nan 0.000 0.222 151 S C 0.419 175.018 174.600 -0.001 0.000 1.038 151 S CA 2.531 60.712 58.200 -0.032 0.000 1.051 151 S CB -0.013 63.252 63.200 0.109 0.000 0.944 151 S HN 0.365 8.571 8.310 -0.173 0.000 0.433 152 Y N -7.431 112.791 120.300 -0.129 0.000 2.557 152 Y HA 0.348 nan 4.550 nan 0.000 0.247 152 Y C -2.276 173.499 175.900 -0.208 0.000 1.164 152 Y CA -2.698 55.308 58.100 -0.155 0.000 1.218 152 Y CB 0.937 39.294 38.460 -0.172 0.000 1.210 152 Y HN -0.384 7.810 8.280 -0.144 0.000 0.529 153 Y N -5.515 114.382 120.300 -0.673 0.000 2.677 153 Y HA 0.493 nan 4.550 nan 0.000 0.334 153 Y C -2.654 173.093 175.900 -0.255 0.000 1.196 153 Y CA -1.843 55.951 58.100 -0.510 0.000 1.059 153 Y CB 1.061 39.166 38.460 -0.591 0.000 1.315 153 Y HN -0.632 7.224 8.280 -0.707 0.000 0.455 154 T N 1.315 115.860 114.554 -0.015 0.000 2.916 154 T HA 0.495 nan 4.350 nan 0.000 0.298 154 T C -2.166 172.623 174.700 0.149 0.000 1.031 154 T CA -0.122 61.956 62.100 -0.037 0.000 0.993 154 T CB 2.822 71.673 68.868 -0.028 0.000 1.045 154 T HN 0.262 8.614 8.240 0.187 0.000 0.454 155 V N 5.881 125.841 119.914 0.077 0.000 2.483 155 V HA 0.727 nan 4.120 nan 0.000 0.295 155 V C -1.388 174.664 176.094 -0.070 0.000 1.035 155 V CA -1.379 60.911 62.300 -0.017 0.000 0.896 155 V CB 1.614 33.448 31.823 0.018 0.000 0.986 155 V HN 0.580 8.771 8.190 0.002 0.000 0.447 156 R N 3.806 124.232 120.500 -0.125 0.000 2.750 156 R HA 0.788 nan 4.340 nan 0.000 0.281 156 R C -2.205 174.037 176.300 -0.096 0.000 0.972 156 R CA -1.798 54.270 56.100 -0.054 0.000 0.912 156 R CB 4.062 34.366 30.300 0.007 0.000 1.187 156 R HN 0.933 8.946 8.270 -0.240 0.113 0.464 157 Q N 3.392 123.161 119.800 -0.053 0.000 2.348 157 Q HA 0.699 nan 4.340 nan 0.000 0.265 157 Q C -2.016 173.970 176.000 -0.023 0.000 0.998 157 Q CA -1.007 54.769 55.803 -0.045 0.000 0.831 157 Q CB 2.083 30.802 28.738 -0.031 0.000 1.251 157 Q HN 0.772 9.024 8.270 -0.029 0.000 0.456 158 L N 6.338 127.550 121.223 -0.019 0.000 2.333 158 L HA 0.811 nan 4.340 nan 0.000 0.269 158 L C -2.053 174.803 176.870 -0.023 0.000 1.010 158 L CA -1.489 53.331 54.840 -0.033 0.000 0.818 158 L CB 3.692 45.713 42.059 -0.062 0.000 1.306 158 L HN 0.937 9.160 8.230 -0.012 0.000 0.430 159 E N 1.422 121.599 120.200 -0.038 0.000 2.145 159 E HA 0.640 nan 4.350 nan 0.000 0.270 159 E C -2.156 174.428 176.600 -0.027 0.000 0.906 159 E CA -1.587 54.809 56.400 -0.006 0.000 0.761 159 E CB 3.127 32.826 29.700 -0.002 0.000 1.116 159 E HN 0.627 8.845 8.360 -0.060 0.107 0.408 160 L N 7.627 128.879 121.223 0.049 0.000 2.307 160 L HA 0.664 nan 4.340 nan 0.000 0.284 160 L C -2.733 174.224 176.870 0.146 0.000 1.023 160 L CA -0.912 53.969 54.840 0.068 0.000 0.810 160 L CB 3.006 45.189 42.059 0.206 0.000 1.231 160 L HN 0.896 9.086 8.230 0.109 0.105 0.423 161 E N 6.566 126.760 120.200 -0.010 0.000 2.210 161 E HA 0.450 nan 4.350 nan 0.000 0.266 161 E C -2.204 174.195 176.600 -0.334 0.000 0.883 161 E CA -2.303 54.041 56.400 -0.092 0.000 0.761 161 E CB 3.498 33.163 29.700 -0.059 0.000 1.156 161 E HN 0.890 9.219 8.360 -0.052 0.000 0.412 162 N N 7.164 125.490 118.700 -0.623 0.000 2.415 162 N HA 0.137 nan 4.740 nan 0.000 0.246 162 N C 0.952 176.267 175.510 -0.326 0.000 1.078 162 N CA -0.742 51.857 53.050 -0.751 0.000 0.942 162 N CB 0.559 38.371 38.487 -1.125 0.000 1.140 162 N HN 0.546 8.614 8.380 -0.520 0.000 0.501 163 L N 4.788 125.875 121.223 -0.227 0.000 2.353 163 L HA -0.314 nan 4.340 nan 0.000 0.220 163 L C 0.914 177.725 176.870 -0.098 0.000 1.133 163 L CA 2.599 57.362 54.840 -0.128 0.000 0.798 163 L CB -0.506 41.496 42.059 -0.096 0.000 0.922 163 L HN 0.164 8.253 8.230 -0.234 0.000 0.445 164 T N -1.659 112.825 114.554 -0.117 0.000 2.739 164 T HA -0.083 nan 4.350 nan 0.000 0.249 164 T C 1.418 176.094 174.700 -0.040 0.000 1.050 164 T CA 2.685 64.746 62.100 -0.066 0.000 1.165 164 T CB -0.142 68.692 68.868 -0.057 0.000 0.872 164 T HN 0.106 8.189 8.240 -0.176 0.052 0.411 165 T N -2.138 112.394 114.554 -0.037 0.000 3.072 165 T HA -0.093 nan 4.350 nan 0.000 0.266 165 T C 1.009 175.718 174.700 0.016 0.000 1.127 165 T CA 0.554 62.666 62.100 0.020 0.000 1.107 165 T CB -0.256 68.666 68.868 0.090 0.000 0.910 165 T HN -0.478 7.898 8.240 -0.076 -0.182 0.513 166 Q N -1.249 118.535 119.800 -0.026 0.000 2.416 166 Q HA -0.496 nan 4.340 nan 0.000 0.235 166 Q C -1.297 174.717 176.000 0.024 0.000 0.773 166 Q CA 1.591 57.384 55.803 -0.016 0.000 1.286 166 Q CB -0.773 27.965 28.738 -0.001 0.000 1.556 166 Q HN 0.280 8.526 8.270 -0.070 -0.018 0.650 167 E N -1.786 118.453 120.200 0.066 0.000 2.374 167 E HA 0.073 nan 4.350 nan 0.000 0.260 167 E C -1.395 175.347 176.600 0.236 0.000 1.101 167 E CA -0.040 56.475 56.400 0.192 0.000 0.907 167 E CB 1.912 31.828 29.700 0.360 0.000 1.014 167 E HN -0.566 7.754 8.360 0.036 0.062 0.427 168 T N 2.735 117.451 114.554 0.270 0.000 2.893 168 T HA 0.596 nan 4.350 nan 0.000 0.293 168 T C -1.009 173.844 174.700 0.256 0.000 1.027 168 T CA -0.785 61.460 62.100 0.243 0.000 0.988 168 T CB 1.450 70.391 68.868 0.121 0.000 1.043 168 T HN 0.016 8.396 8.240 0.233 0.000 0.461 169 R N 2.958 123.617 120.500 0.264 0.000 2.651 169 R HA 0.421 nan 4.340 nan 0.000 0.278 169 R C -2.107 174.260 176.300 0.111 0.000 1.010 169 R CA -1.303 54.890 56.100 0.155 0.000 0.896 169 R CB 4.419 34.775 30.300 0.094 0.000 1.211 169 R HN 0.883 9.326 8.270 0.289 0.000 0.456 170 E N 3.852 124.091 120.200 0.064 0.000 2.229 170 E HA 0.343 nan 4.350 nan 0.000 0.283 170 E C -0.966 175.658 176.600 0.040 0.000 1.030 170 E CA -0.561 55.865 56.400 0.043 0.000 0.836 170 E CB 0.731 30.447 29.700 0.027 0.000 1.068 170 E HN 0.316 8.707 8.360 0.053 0.000 0.401 171 I N 7.175 127.779 120.570 0.056 0.000 2.389 171 I HA 0.303 nan 4.170 nan 0.000 0.288 171 I C -1.378 174.771 176.117 0.053 0.000 0.999 171 I CA -1.899 59.460 61.300 0.098 0.000 1.129 171 I CB 1.422 39.555 38.000 0.222 0.000 1.288 171 I HN 0.905 9.032 8.210 0.044 0.110 0.444 172 L N 6.140 127.364 121.223 0.003 0.000 2.292 172 L HA 0.338 nan 4.340 nan 0.000 0.284 172 L C -1.627 175.106 176.870 -0.228 0.000 1.065 172 L CA -0.992 53.731 54.840 -0.196 0.000 0.806 172 L CB 0.446 42.341 42.059 -0.273 0.000 1.175 172 L HN 0.563 8.811 8.230 0.030 0.000 0.431 173 H N 5.028 123.841 119.070 -0.428 0.000 2.595 173 H HA 0.391 nan 4.556 nan 0.000 0.313 173 H C -1.298 173.783 175.328 -0.411 0.000 1.023 173 H CA -2.186 53.693 56.048 -0.281 0.000 1.218 173 H CB 2.121 31.751 29.762 -0.220 0.000 1.403 173 H HN 0.838 8.844 8.280 -0.266 0.115 0.477 174 F N 7.690 127.503 119.950 -0.228 0.000 2.361 174 F HA 0.339 nan 4.527 nan 0.000 0.364 174 F C -1.767 174.047 175.800 0.023 0.000 1.120 174 F CA -1.119 56.855 58.000 -0.043 0.000 1.102 174 F CB 0.509 39.409 39.000 -0.168 0.000 1.183 174 F HN 1.101 9.232 8.300 -0.107 0.104 0.476 175 H N 6.254 125.390 119.070 0.111 0.000 2.638 175 H HA 0.364 nan 4.556 nan 0.000 0.303 175 H C -1.682 173.692 175.328 0.076 0.000 1.034 175 H CA -3.054 52.982 56.048 -0.019 0.000 1.225 175 H CB 2.691 32.373 29.762 -0.134 0.000 1.394 175 H HN 0.862 9.358 8.280 0.360 0.000 0.477 176 Y N 10.018 130.298 120.300 -0.033 0.000 2.486 176 Y HA -0.071 nan 4.550 nan 0.000 0.348 176 Y C -0.849 175.053 175.900 0.004 0.000 1.000 176 Y CA -0.398 57.526 58.100 -0.292 0.000 1.253 176 Y CB 0.460 38.561 38.460 -0.599 0.000 1.140 176 Y HN 0.504 8.890 8.280 0.177 0.000 0.526 177 T N 2.401 116.956 114.554 0.003 0.000 3.044 177 T HA 0.080 nan 4.350 nan 0.000 0.250 177 T C 0.413 175.222 174.700 0.182 0.000 1.081 177 T CA 0.559 62.654 62.100 -0.007 0.000 1.040 177 T CB 0.569 69.307 68.868 -0.217 0.000 0.962 177 T HN 0.059 8.190 8.240 -0.182 0.000 0.506 178 T N -1.067 113.678 114.554 0.318 0.000 3.275 178 T HA 0.255 nan 4.350 nan 0.000 0.265 178 T C -0.772 174.240 174.700 0.518 0.000 0.978 178 T CA -1.735 60.574 62.100 0.348 0.000 0.923 178 T CB -0.553 68.464 68.868 0.248 0.000 1.126 178 T HN -0.676 7.713 8.240 0.248 0.000 0.538 179 W N 2.813 124.275 121.300 0.269 0.000 2.336 179 W HA 0.453 nan 4.660 nan 0.000 0.315 179 W C -2.708 173.801 176.519 -0.016 0.000 1.016 179 W CA -4.491 52.867 57.345 0.022 0.000 1.318 179 W CB 0.318 29.596 29.460 -0.304 0.000 1.247 179 W HN -0.239 8.210 8.180 0.539 0.055 0.414 180 P HA -0.233 nan 4.420 nan 0.000 0.261 180 P C -1.246 176.159 177.300 0.174 0.000 1.173 180 P CA 0.351 63.594 63.100 0.238 0.000 0.760 180 P CB 0.435 32.242 31.700 0.177 0.000 0.783 181 D N 3.219 123.674 120.400 0.092 0.000 2.493 181 D HA -0.216 nan 4.640 nan 0.000 0.240 181 D C 0.590 176.981 176.300 0.151 0.000 1.142 181 D CA 1.423 55.441 54.000 0.030 0.000 0.872 181 D CB 0.417 41.276 40.800 0.098 0.000 1.173 181 D HN 0.119 8.555 8.370 0.109 0.000 0.467 182 F N 0.494 120.394 119.950 -0.083 0.000 2.890 182 F HA -0.387 nan 4.527 nan 0.000 0.346 182 F C -0.737 175.058 175.800 -0.008 0.000 0.660 182 F CA 1.237 59.202 58.000 -0.059 0.000 1.091 182 F CB -0.359 38.612 39.000 -0.048 0.000 1.535 182 F HN 0.314 8.420 8.300 -0.324 0.000 0.314 183 G N -3.972 104.947 108.800 0.198 0.000 2.671 183 G HA2 0.163 nan 3.960 nan 0.000 0.275 183 G HA3 0.163 nan 3.960 nan 0.000 0.275 183 G C -2.029 173.040 174.900 0.283 0.000 1.368 183 G CA -1.263 43.952 45.100 0.192 0.000 1.044 183 G HN -0.203 7.997 8.290 0.149 0.179 0.543 184 V N -6.866 113.013 119.914 -0.059 0.000 2.735 184 V HA 0.536 nan 4.120 nan 0.000 0.310 184 V C -1.050 174.452 176.094 -0.987 0.000 1.061 184 V CA -3.937 57.989 62.300 -0.623 0.000 0.913 184 V CB 2.371 33.830 31.823 -0.606 0.000 1.005 184 V HN 0.098 8.234 8.190 -0.090 0.000 0.428 185 P HA 0.121 nan 4.420 nan 0.000 0.243 185 P C -1.241 175.685 177.300 -0.624 0.000 1.668 185 P CA -1.230 61.194 63.100 -1.126 0.000 0.898 185 P CB -1.366 29.503 31.700 -1.385 0.000 1.637 186 E N 1.165 121.052 120.200 -0.522 0.000 1.701 186 E HA -0.446 nan 4.350 nan 0.000 0.353 186 E C -1.146 175.410 176.600 -0.073 0.000 0.620 186 E CA 1.188 57.471 56.400 -0.194 0.000 1.322 186 E CB -1.202 28.424 29.700 -0.123 0.000 0.440 186 E HN -0.519 7.376 8.360 -0.590 0.112 0.397 187 S N 3.478 119.224 115.700 0.076 0.000 2.721 187 S HA -0.014 nan 4.470 nan 0.000 0.544 187 S C -1.834 172.874 174.600 0.180 0.000 0.697 187 S CA -0.747 57.495 58.200 0.070 0.000 1.573 187 S CB -0.199 62.990 63.200 -0.019 0.000 1.130 187 S HN -0.194 8.252 8.310 0.228 0.000 0.465 188 P HA -0.111 nan 4.420 nan 0.000 0.222 188 P C -0.201 177.182 177.300 0.138 0.000 1.147 188 P CA 1.808 64.936 63.100 0.046 0.000 0.790 188 P CB 0.125 31.724 31.700 -0.169 0.000 0.780 189 A N -2.290 120.567 122.820 0.062 0.000 1.851 189 A HA -0.311 nan 4.320 nan 0.000 0.216 189 A C 1.799 179.415 177.584 0.054 0.000 1.195 189 A CA 3.757 55.812 52.037 0.030 0.000 0.622 189 A CB -1.012 17.980 19.000 -0.013 0.000 0.831 189 A HN -0.286 7.839 8.150 0.035 0.046 0.444 190 S N -0.252 115.436 115.700 -0.020 0.000 2.368 190 S HA -0.363 nan 4.470 nan 0.000 0.225 190 S C 2.162 176.924 174.600 0.270 0.000 1.030 190 S CA 2.810 60.889 58.200 -0.203 0.000 0.999 190 S CB -0.149 62.678 63.200 -0.623 0.000 0.844 190 S HN -0.574 7.711 8.310 -0.042 0.000 0.459 191 F N 3.524 123.621 119.950 0.246 0.000 2.075 191 F HA -0.325 nan 4.527 nan 0.000 0.297 191 F C 0.784 176.814 175.800 0.384 0.000 1.113 191 F CA 3.374 61.608 58.000 0.390 0.000 1.218 191 F CB 0.222 39.385 39.000 0.272 0.000 0.984 191 F HN -0.927 7.621 8.300 0.413 0.000 0.472 192 L N -1.703 119.662 121.223 0.236 0.000 2.083 192 L HA -0.593 nan 4.340 nan 0.000 0.209 192 L C 1.977 178.940 176.870 0.155 0.000 1.083 192 L CA 3.412 58.338 54.840 0.143 0.000 0.752 192 L CB -0.803 41.344 42.059 0.147 0.000 0.899 192 L HN 0.571 8.933 8.230 0.399 0.107 0.433 193 N N -0.654 118.128 118.700 0.137 0.000 2.166 193 N HA -0.335 nan 4.740 nan 0.000 0.186 193 N C 2.182 177.746 175.510 0.090 0.000 1.019 193 N CA 3.463 56.592 53.050 0.131 0.000 0.856 193 N CB 0.353 38.974 38.487 0.223 0.000 0.993 193 N HN -0.176 8.300 8.380 0.161 0.000 0.426 194 F N 1.355 121.273 119.950 -0.053 0.000 2.128 194 F HA -0.238 nan 4.527 nan 0.000 0.295 194 F C 1.143 176.813 175.800 -0.217 0.000 1.100 194 F CA 2.883 60.709 58.000 -0.290 0.000 1.260 194 F CB 0.370 39.346 39.000 -0.040 0.000 1.009 194 F HN -0.457 7.940 8.300 0.346 0.110 0.476 195 L N -0.381 120.708 121.223 -0.222 0.000 1.990 195 L HA -0.551 nan 4.340 nan 0.000 0.213 195 L C 1.943 178.520 176.870 -0.489 0.000 1.072 195 L CA 3.981 58.558 54.840 -0.437 0.000 0.755 195 L CB -0.326 41.342 42.059 -0.651 0.000 0.889 195 L HN 0.452 8.489 8.230 -0.141 0.109 0.432 196 F N -3.175 116.567 119.950 -0.347 0.000 2.269 196 F HA -0.441 nan 4.527 nan 0.000 0.301 196 F C 2.090 177.713 175.800 -0.295 0.000 1.082 196 F CA 4.310 62.127 58.000 -0.304 0.000 1.360 196 F CB -0.819 37.983 39.000 -0.331 0.000 1.041 196 F HN 0.303 8.695 8.300 0.152 0.000 0.512 197 K N 0.361 120.632 120.400 -0.216 0.000 2.097 197 K HA -0.258 nan 4.320 nan 0.000 0.205 197 K C 2.362 178.676 176.600 -0.477 0.000 1.050 197 K CA 3.484 59.627 56.287 -0.240 0.000 0.938 197 K CB -0.535 31.825 32.500 -0.234 0.000 0.718 197 K HN -0.493 7.507 8.250 -0.228 0.113 0.442 198 V N -0.255 119.171 119.914 -0.813 0.000 2.343 198 V HA -0.435 nan 4.120 nan 0.000 0.247 198 V C 2.426 178.167 176.094 -0.588 0.000 1.051 198 V CA 4.159 65.784 62.300 -1.124 0.000 1.036 198 V CB -0.752 30.537 31.823 -0.890 0.000 0.654 198 V HN 0.043 7.675 8.190 -0.777 0.092 0.451 199 R N -0.796 119.449 120.500 -0.425 0.000 2.070 199 R HA -0.377 nan 4.340 nan 0.000 0.233 199 R C 2.656 178.857 176.300 -0.164 0.000 1.137 199 R CA 3.997 59.922 56.100 -0.291 0.000 0.945 199 R CB -0.271 29.794 30.300 -0.392 0.000 0.845 199 R HN 0.269 8.252 8.270 -0.479 0.000 0.430 200 E N -0.397 119.727 120.200 -0.126 0.000 2.267 200 E HA -0.288 nan 4.350 nan 0.000 0.197 200 E C 1.881 178.479 176.600 -0.004 0.000 0.998 200 E CA 2.482 58.864 56.400 -0.029 0.000 0.830 200 E CB -0.505 29.200 29.700 0.008 0.000 0.751 200 E HN 0.009 8.270 8.360 -0.164 0.000 0.491 201 S N -2.872 112.812 115.700 -0.027 0.000 2.481 201 S HA -0.156 nan 4.470 nan 0.000 0.231 201 S C 1.283 175.920 174.600 0.063 0.000 0.996 201 S CA 1.222 59.465 58.200 0.072 0.000 0.942 201 S CB 1.034 64.378 63.200 0.239 0.000 0.768 201 S HN -0.538 7.558 8.310 -0.126 0.139 0.520 202 G N 0.708 109.522 108.800 0.023 0.000 2.179 202 G HA2 -0.412 nan 3.960 nan 0.000 0.260 202 G HA3 -0.412 nan 3.960 nan 0.000 0.260 202 G C 0.894 175.842 174.900 0.081 0.000 0.977 202 G CA 0.925 46.068 45.100 0.072 0.000 0.641 202 G HN 0.268 8.370 8.290 -0.025 0.174 0.533 203 S N 2.119 117.820 115.700 0.002 0.000 2.419 203 S HA -0.277 nan 4.470 nan 0.000 0.235 203 S C 0.839 175.435 174.600 -0.006 0.000 1.019 203 S CA 4.107 62.285 58.200 -0.037 0.000 0.982 203 S CB -0.113 63.113 63.200 0.044 0.000 0.789 203 S HN -0.347 7.886 8.310 -0.005 0.074 0.490 204 L N -1.777 119.436 121.223 -0.016 0.000 2.591 204 L HA -0.007 nan 4.340 nan 0.000 0.228 204 L C -0.806 176.048 176.870 -0.027 0.000 1.133 204 L CA -0.667 54.154 54.840 -0.031 0.000 0.880 204 L CB -0.193 41.830 42.059 -0.060 0.000 1.033 204 L HN -0.160 8.013 8.230 -0.042 0.032 0.450 205 S N 1.454 117.181 115.700 0.045 0.000 2.576 205 S HA 0.047 nan 4.470 nan 0.000 0.276 205 S C -1.008 173.588 174.600 -0.007 0.000 1.339 205 S CA -0.554 57.661 58.200 0.025 0.000 1.039 205 S CB -0.597 62.640 63.200 0.061 0.000 0.902 205 S HN -0.652 7.532 8.310 0.104 0.189 0.516 206 P HA -0.110 nan 4.420 nan 0.000 0.219 206 P C -0.395 176.846 177.300 -0.099 0.000 1.146 206 P CA 1.560 64.614 63.100 -0.077 0.000 0.808 206 P CB -0.085 31.570 31.700 -0.075 0.000 0.779 207 E N -4.061 116.045 120.200 -0.157 0.000 2.516 207 E HA -0.153 nan 4.350 nan 0.000 0.199 207 E C -0.414 175.968 176.600 -0.363 0.000 1.069 207 E CA 0.543 56.786 56.400 -0.261 0.000 0.876 207 E CB -0.465 29.036 29.700 -0.331 0.000 0.843 207 E HN 0.513 8.753 8.360 -0.143 0.034 0.530 208 H N -0.521 118.513 119.070 -0.059 0.000 2.834 208 H HA 0.220 nan 4.556 nan 0.000 0.369 208 H C -0.141 175.141 175.328 -0.077 0.000 1.174 208 H CA -0.984 55.026 56.048 -0.063 0.000 1.165 208 H CB 3.106 32.840 29.762 -0.047 0.000 1.820 208 H HN -0.632 7.535 8.280 -0.047 0.085 0.558 209 G N 0.460 109.296 108.800 0.060 0.000 2.716 209 G HA2 0.012 nan 3.960 nan 0.000 0.251 209 G HA3 0.012 nan 3.960 nan 0.000 0.251 209 G C -1.551 173.331 174.900 -0.029 0.000 1.224 209 G CA -0.770 44.318 45.100 -0.021 0.000 0.891 209 G HN 0.171 8.508 8.290 0.078 0.000 0.561 210 P HA -0.078 nan 4.420 nan 0.000 0.271 210 P C -1.416 175.855 177.300 -0.048 0.000 1.218 210 P CA -0.555 62.496 63.100 -0.080 0.000 0.780 210 P CB 0.689 32.331 31.700 -0.097 0.000 0.901 211 V N 2.292 122.196 119.914 -0.016 0.000 2.572 211 V HA 0.061 nan 4.120 nan 0.000 0.291 211 V C -0.663 175.456 176.094 0.042 0.000 1.039 211 V CA -0.069 62.250 62.300 0.032 0.000 1.055 211 V CB 0.972 32.849 31.823 0.090 0.000 0.969 211 V HN 0.175 8.339 8.190 -0.044 0.000 0.482 212 V N 9.604 129.514 119.914 -0.007 0.000 2.389 212 V HA 0.309 nan 4.120 nan 0.000 0.264 212 V C -1.088 175.021 176.094 0.024 0.000 1.049 212 V CA 0.144 62.419 62.300 -0.042 0.000 0.932 212 V CB -0.562 31.143 31.823 -0.197 0.000 1.011 212 V HN -0.110 8.075 8.190 -0.008 0.000 0.475 213 V N 8.008 127.935 119.914 0.022 0.000 2.459 213 V HA 0.811 nan 4.120 nan 0.000 0.295 213 V C -1.622 174.476 176.094 0.007 0.000 1.029 213 V CA -1.831 60.437 62.300 -0.053 0.000 0.874 213 V CB 0.554 32.326 31.823 -0.085 0.000 0.985 213 V HN 0.951 9.161 8.190 0.033 0.000 0.438 217 A N 2.278 125.198 122.820 0.166 0.000 2.030 217 A HA 0.113 nan 4.320 nan 0.000 0.215 217 A C -0.110 177.506 177.584 0.052 0.000 1.164 217 A CA 1.067 53.213 52.037 0.181 0.000 0.697 217 A CB 0.431 19.378 19.000 -0.088 0.000 0.827 217 A HN 0.271 8.420 8.150 -0.002 0.000 0.457 218 G N -3.732 105.057 108.800 -0.019 0.000 2.171 218 G HA2 -0.214 nan 3.960 nan 0.000 0.238 218 G HA3 -0.214 nan 3.960 nan 0.000 0.238 218 G C 0.049 174.909 174.900 -0.067 0.000 1.039 218 G CA 0.682 45.764 45.100 -0.030 0.000 0.759 218 G HN 0.201 8.451 8.290 -0.068 0.000 0.501 219 I N -7.205 113.295 120.570 -0.116 0.000 4.738 219 I HA 0.314 nan 4.170 nan 0.000 0.315 219 I C 0.129 176.166 176.117 -0.134 0.000 1.214 219 I CA 0.822 62.062 61.300 -0.100 0.000 1.337 219 I CB 0.578 38.532 38.000 -0.077 0.000 1.433 219 I HN -0.259 7.853 8.210 -0.163 0.000 0.472 220 G N 0.522 109.173 108.800 -0.248 0.000 2.605 220 G HA2 -0.104 nan 3.960 nan 0.000 0.215 220 G HA3 -0.104 nan 3.960 nan 0.000 0.215 220 G C 1.295 176.033 174.900 -0.271 0.000 1.279 220 G CA 1.555 46.485 45.100 -0.283 0.000 0.831 220 G HN -0.130 7.975 8.290 -0.308 0.000 0.560 221 R N -0.125 120.086 120.500 -0.481 0.000 2.115 221 R HA -0.204 nan 4.340 nan 0.000 0.230 221 R C 2.189 178.247 176.300 -0.403 0.000 1.111 221 R CA 3.777 59.416 56.100 -0.768 0.000 0.976 221 R CB -0.355 29.093 30.300 -1.420 0.000 0.870 221 R HN 0.195 8.141 8.270 -0.540 0.000 0.445 222 S N -0.922 114.618 115.700 -0.265 0.000 2.355 222 S HA -0.205 nan 4.470 nan 0.000 0.222 222 S C 2.021 176.613 174.600 -0.015 0.000 1.031 222 S CA 3.945 62.077 58.200 -0.114 0.000 0.993 222 S CB -0.646 62.488 63.200 -0.110 0.000 0.859 222 S HN 0.194 8.307 8.310 -0.306 0.014 0.453 223 G N 1.212 109.990 108.800 -0.036 0.000 2.476 223 G HA2 -0.384 nan 3.960 nan 0.000 0.218 223 G HA3 -0.384 nan 3.960 nan 0.000 0.218 223 G C 0.930 175.866 174.900 0.061 0.000 1.164 223 G CA 2.446 47.552 45.100 0.011 0.000 0.768 223 G HN -0.468 7.667 8.290 -0.082 0.106 0.560 224 T N 5.612 120.226 114.554 0.101 0.000 2.652 224 T HA -0.370 nan 4.350 nan 0.000 0.267 224 T C 1.663 176.528 174.700 0.275 0.000 1.039 224 T CA 4.759 66.971 62.100 0.187 0.000 1.153 224 T CB -0.508 68.563 68.868 0.338 0.000 0.863 224 T HN -0.498 7.770 8.240 0.046 0.000 0.428 225 F N 2.142 122.265 119.950 0.287 0.000 2.065 225 F HA -0.463 nan 4.527 nan 0.000 0.298 225 F C 1.213 177.094 175.800 0.137 0.000 1.112 225 F CA 4.193 62.450 58.000 0.429 0.000 1.212 225 F CB 0.160 39.315 39.000 0.258 0.000 0.975 225 F HN -0.444 8.129 8.300 0.455 0.000 0.476 226 C N -1.207 118.117 119.300 0.040 0.000 2.429 226 C HA -0.335 nan 4.460 nan 0.000 0.277 226 C C 1.896 176.763 174.990 -0.205 0.000 1.262 226 C CA 4.396 63.172 59.018 -0.403 0.000 1.733 226 C CB -1.898 25.455 27.740 -0.645 0.000 2.010 226 C HN -0.060 8.273 8.230 0.171 0.000 0.483 227 L N 0.982 122.172 121.223 -0.056 0.000 1.994 227 L HA -0.347 nan 4.340 nan 0.000 0.208 227 L C 1.353 178.217 176.870 -0.011 0.000 1.071 227 L CA 3.360 58.198 54.840 -0.004 0.000 0.745 227 L CB -0.488 41.592 42.059 0.035 0.000 0.892 227 L HN 0.411 8.529 8.230 -0.010 0.106 0.431 228 A N -2.229 120.593 122.820 0.004 0.000 1.933 228 A HA -0.446 nan 4.320 nan 0.000 0.218 228 A C 1.927 179.501 177.584 -0.017 0.000 1.175 228 A CA 3.328 55.376 52.037 0.019 0.000 0.628 228 A CB -1.117 17.966 19.000 0.138 0.000 0.814 228 A HN 0.308 8.479 8.150 0.035 0.000 0.444 229 D N -2.622 117.711 120.400 -0.112 0.000 2.097 229 D HA -0.234 nan 4.640 nan 0.000 0.197 229 D C 2.272 178.552 176.300 -0.033 0.000 0.984 229 D CA 3.284 57.186 54.000 -0.163 0.000 0.826 229 D CB 0.230 40.861 40.800 -0.281 0.000 0.973 229 D HN -0.293 7.985 8.370 -0.153 0.000 0.460 230 T N 2.956 117.536 114.554 0.042 0.000 2.746 230 T HA -0.274 nan 4.350 nan 0.000 0.267 230 T C 2.088 176.806 174.700 0.031 0.000 1.039 230 T CA 5.068 67.216 62.100 0.079 0.000 1.142 230 T CB -0.416 68.530 68.868 0.129 0.000 0.866 230 T HN -0.260 7.997 8.240 0.027 0.000 0.444 231 C N 2.211 121.519 119.300 0.012 0.000 2.413 231 C HA -0.266 nan 4.460 nan 0.000 0.276 231 C C 1.861 176.854 174.990 0.005 0.000 1.248 231 C CA 5.082 64.099 59.018 -0.001 0.000 1.742 231 C CB -1.873 25.849 27.740 -0.030 0.000 2.017 231 C HN -0.100 8.134 8.230 0.007 0.000 0.481 232 L N -1.179 120.050 121.223 0.011 0.000 2.093 232 L HA -0.364 nan 4.340 nan 0.000 0.208 232 L C 2.047 178.934 176.870 0.029 0.000 1.085 232 L CA 3.105 57.968 54.840 0.038 0.000 0.755 232 L CB -0.398 41.700 42.059 0.065 0.000 0.904 232 L HN -0.354 7.799 8.230 0.000 0.078 0.435 233 L N -0.455 120.771 121.223 0.005 0.000 2.046 233 L HA -0.405 nan 4.340 nan 0.000 0.208 233 L C 1.912 178.785 176.870 0.006 0.000 1.077 233 L CA 3.439 58.278 54.840 -0.001 0.000 0.747 233 L CB -0.193 41.860 42.059 -0.010 0.000 0.896 233 L HN 0.053 8.096 8.230 -0.004 0.185 0.432 234 L N -2.263 118.966 121.223 0.010 0.000 2.093 234 L HA -0.437 nan 4.340 nan 0.000 0.208 234 L C 2.445 179.320 176.870 0.009 0.000 1.085 234 L CA 3.102 57.948 54.840 0.010 0.000 0.755 234 L CB -0.237 41.830 42.059 0.014 0.000 0.904 234 L HN 0.090 8.328 8.230 0.013 0.000 0.435 235 M N -1.683 117.924 119.600 0.012 0.000 2.175 235 M HA -0.438 nan 4.480 nan 0.000 0.264 235 M C 2.179 178.485 176.300 0.010 0.000 1.063 235 M CA 3.874 59.181 55.300 0.012 0.000 1.119 235 M CB -0.547 32.064 32.600 0.018 0.000 1.377 235 M HN -0.291 8.007 8.290 0.014 0.000 0.415 236 D N 0.508 120.917 120.400 0.016 0.000 2.077 236 D HA -0.258 nan 4.640 nan 0.000 0.193 236 D C 2.458 178.758 176.300 -0.000 0.000 0.989 236 D CA 3.077 57.084 54.000 0.011 0.000 0.831 236 D CB -0.037 40.776 40.800 0.022 0.000 0.979 236 D HN -0.273 8.018 8.370 0.022 0.092 0.449 237 K N -2.427 117.973 120.400 -0.000 0.000 2.077 237 K HA -0.336 nan 4.320 nan 0.000 0.213 237 K C 2.501 179.098 176.600 -0.005 0.000 1.051 237 K CA 2.540 58.825 56.287 -0.004 0.000 0.929 237 K CB -0.063 32.435 32.500 -0.004 0.000 0.715 237 K HN -0.102 8.149 8.250 0.002 0.000 0.451 238 R N -4.302 116.197 120.500 -0.002 0.000 2.280 238 R HA 0.045 nan 4.340 nan 0.000 0.195 238 R C 0.004 176.301 176.300 -0.005 0.000 0.935 238 R CA -0.175 55.924 56.100 -0.003 0.000 1.033 238 R CB 0.685 30.985 30.300 0.001 0.000 0.964 238 R HN -0.715 7.548 8.270 0.000 0.007 0.489 239 K N -2.200 118.196 120.400 -0.007 0.000 3.156 239 K HA -0.328 nan 4.320 nan 0.000 0.266 239 K C -1.289 175.306 176.600 -0.008 0.000 0.966 239 K CA 0.965 57.245 56.287 -0.012 0.000 0.719 239 K CB -2.030 30.459 32.500 -0.019 0.000 1.333 239 K HN -0.191 7.801 8.250 -0.005 0.255 0.468 240 D N -1.841 118.557 120.400 -0.003 0.000 2.411 240 D HA 0.322 nan 4.640 nan 0.000 0.239 240 D C -1.524 174.778 176.300 0.003 0.000 1.307 240 D CA -2.082 51.918 54.000 -0.000 0.000 0.930 240 D CB 0.719 41.519 40.800 0.001 0.000 1.395 240 D HN -0.535 7.839 8.370 -0.001 -0.005 0.536 241 P HA -0.151 nan 4.420 nan 0.000 0.218 241 P C 0.816 178.120 177.300 0.008 0.000 1.146 241 P CA 1.793 64.897 63.100 0.006 0.000 0.813 241 P CB 0.325 32.029 31.700 0.007 0.000 0.778 242 S N -1.000 114.707 115.700 0.011 0.000 2.428 242 S HA -0.181 nan 4.470 nan 0.000 0.230 242 S C 1.029 175.638 174.600 0.014 0.000 1.014 242 S CA 2.490 60.699 58.200 0.016 0.000 0.957 242 S CB -0.256 62.954 63.200 0.016 0.000 0.784 242 S HN -0.350 8.065 8.310 0.009 -0.099 0.499 243 S N -0.349 115.357 115.700 0.011 0.000 2.603 243 S HA -0.057 nan 4.470 nan 0.000 0.229 243 S C -0.640 173.966 174.600 0.010 0.000 0.972 243 S CA 0.953 59.160 58.200 0.011 0.000 0.935 243 S CB 0.500 63.705 63.200 0.009 0.000 0.769 243 S HN -0.534 7.755 8.310 0.009 0.026 0.536 244 V N 2.905 122.822 119.914 0.005 0.000 2.350 244 V HA 0.080 nan 4.120 nan 0.000 0.276 244 V C -1.232 174.855 176.094 -0.011 0.000 1.028 244 V CA -0.003 62.295 62.300 -0.003 0.000 0.860 244 V CB 0.217 32.033 31.823 -0.012 0.000 0.990 244 V HN -0.865 7.245 8.190 0.005 0.083 0.453 245 D N 7.188 127.586 120.400 -0.004 0.000 2.392 245 D HA 0.181 nan 4.640 nan 0.000 0.228 245 D C 0.001 176.286 176.300 -0.024 0.000 1.074 245 D CA -1.587 52.410 54.000 -0.004 0.000 0.838 245 D CB 2.047 42.861 40.800 0.024 0.000 1.067 245 D HN 0.124 8.498 8.370 0.006 0.000 0.511 246 I N 5.507 126.018 120.570 -0.098 0.000 2.315 246 I HA -0.391 nan 4.170 nan 0.000 0.248 246 I C 0.650 176.763 176.117 -0.008 0.000 1.117 246 I CA 2.730 63.955 61.300 -0.126 0.000 1.404 246 I CB 0.381 38.147 38.000 -0.391 0.000 1.071 246 I HN 0.540 8.662 8.210 -0.146 0.000 0.419 247 K N -0.301 120.128 120.400 0.048 0.000 2.097 247 K HA -0.296 nan 4.320 nan 0.000 0.205 247 K C 1.859 178.514 176.600 0.091 0.000 1.050 247 K CA 3.935 60.293 56.287 0.119 0.000 0.938 247 K CB -0.548 32.044 32.500 0.153 0.000 0.718 247 K HN -0.484 7.949 8.250 0.032 -0.164 0.442 248 K N -0.540 119.901 120.400 0.067 0.000 2.025 248 K HA -0.226 nan 4.320 nan 0.000 0.207 248 K C 2.158 178.805 176.600 0.079 0.000 1.049 248 K CA 3.162 59.488 56.287 0.065 0.000 0.933 248 K CB -0.259 32.272 32.500 0.052 0.000 0.714 248 K HN -0.254 8.190 8.250 0.055 -0.161 0.438 249 V N 0.406 120.360 119.914 0.068 0.000 2.287 249 V HA -0.360 nan 4.120 nan 0.000 0.248 249 V C 2.251 178.412 176.094 0.112 0.000 1.053 249 V CA 4.204 66.553 62.300 0.082 0.000 1.027 249 V CB -0.862 30.993 31.823 0.053 0.000 0.646 249 V HN -0.212 8.007 8.190 0.047 0.000 0.447 250 L N -0.862 120.426 121.223 0.107 0.000 2.046 250 L HA -0.278 nan 4.340 nan 0.000 0.208 250 L C 1.686 178.644 176.870 0.147 0.000 1.077 250 L CA 3.114 58.034 54.840 0.133 0.000 0.747 250 L CB -0.266 41.882 42.059 0.148 0.000 0.896 250 L HN -0.048 8.236 8.230 0.090 0.000 0.432 251 L N -2.718 118.581 121.223 0.127 0.000 2.191 251 L HA -0.469 nan 4.340 nan 0.000 0.212 251 L C 2.003 178.955 176.870 0.137 0.000 1.103 251 L CA 2.900 57.808 54.840 0.113 0.000 0.769 251 L CB -0.636 41.470 42.059 0.078 0.000 0.908 251 L HN -0.080 8.219 8.230 0.115 0.000 0.438 252 D N -1.446 119.052 120.400 0.164 0.000 2.194 252 D HA -0.129 nan 4.640 nan 0.000 0.204 252 D C 2.833 179.354 176.300 0.368 0.000 0.964 252 D CA 2.696 56.831 54.000 0.226 0.000 0.846 252 D CB 0.424 41.358 40.800 0.223 0.000 0.962 252 D HN -0.420 7.913 8.370 0.148 0.126 0.490 253 M N -0.067 119.730 119.600 0.327 0.000 2.254 253 M HA -0.291 nan 4.480 nan 0.000 0.265 253 M C 2.212 178.755 176.300 0.405 0.000 1.066 253 M CA 3.640 59.182 55.300 0.403 0.000 1.123 253 M CB 0.029 32.771 32.600 0.238 0.000 1.388 253 M HN -0.417 7.927 8.290 0.240 0.090 0.425 254 R N -2.611 118.058 120.500 0.282 0.000 2.285 254 R HA -0.210 nan 4.340 nan 0.000 0.213 254 R C 0.823 177.336 176.300 0.354 0.000 1.068 254 R CA 1.973 58.233 56.100 0.267 0.000 1.004 254 R CB -0.517 29.897 30.300 0.191 0.000 0.873 254 R HN -0.235 8.071 8.270 0.238 0.107 0.467 255 K N -3.250 117.299 120.400 0.248 0.000 2.366 255 K HA -0.107 nan 4.320 nan 0.000 0.198 255 K C 0.756 177.444 176.600 0.146 0.000 1.044 255 K CA 2.318 58.721 56.287 0.194 0.000 0.973 255 K CB 0.279 32.665 32.500 -0.191 0.000 0.767 255 K HN -0.744 7.477 8.250 0.213 0.156 0.475 256 F N -3.487 116.735 119.950 0.453 0.000 2.678 256 F HA 0.024 nan 4.527 nan 0.000 0.291 256 F C -0.583 175.307 175.800 0.150 0.000 1.123 256 F CA 1.295 59.461 58.000 0.276 0.000 1.395 256 F CB 1.894 40.990 39.000 0.160 0.000 1.121 256 F HN -0.455 7.922 8.300 0.395 0.160 0.592 257 R N -2.689 117.944 120.500 0.221 0.000 2.579 257 R HA 0.300 nan 4.340 nan 0.000 0.260 257 R C -2.005 174.199 176.300 -0.160 0.000 1.103 257 R CA -0.665 55.319 56.100 -0.193 0.000 0.942 257 R CB 3.464 33.723 30.300 -0.067 0.000 1.251 257 R HN -0.810 7.670 8.270 0.350 0.000 0.450 258 M N 1.989 121.314 119.600 -0.458 0.000 2.240 258 M HA 0.058 nan 4.480 nan 0.000 0.333 258 M C 0.116 176.402 176.300 -0.023 0.000 1.110 258 M CA 1.181 56.409 55.300 -0.120 0.000 1.173 258 M CB 0.535 33.046 32.600 -0.150 0.000 1.458 258 M HN 0.601 8.388 8.290 -0.839 0.000 0.458 259 G N -1.708 107.125 108.800 0.056 0.000 2.175 259 G HA2 -0.292 nan 3.960 nan 0.000 0.265 259 G HA3 -0.292 nan 3.960 nan 0.000 0.265 259 G C 0.297 175.246 174.900 0.081 0.000 0.979 259 G CA 0.035 45.177 45.100 0.070 0.000 0.663 259 G HN 0.267 8.612 8.290 0.091 0.000 0.533 260 L N 0.318 121.589 121.223 0.080 0.000 2.601 260 L HA -0.290 nan 4.340 nan 0.000 0.277 260 L C 0.009 176.959 176.870 0.134 0.000 1.219 260 L CA 1.021 55.908 54.840 0.078 0.000 0.915 260 L CB -0.302 41.810 42.059 0.088 0.000 1.160 260 L HN -0.605 7.620 8.230 0.082 0.054 0.494 261 I N 0.320 120.945 120.570 0.092 0.000 7.320 261 I HA -0.468 nan 4.170 nan 0.000 0.126 261 I C -0.402 175.810 176.117 0.159 0.000 1.838 261 I CA 0.715 62.083 61.300 0.113 0.000 2.037 261 I CB -2.449 35.666 38.000 0.191 0.000 3.632 261 I HN 0.900 9.023 8.210 0.027 0.103 0.169 262 A N 6.374 129.220 122.820 0.043 0.000 2.067 262 A HA -0.024 nan 4.320 nan 0.000 0.217 262 A C -1.151 176.528 177.584 0.158 0.000 1.156 262 A CA 2.577 54.688 52.037 0.122 0.000 0.683 262 A CB 0.577 19.524 19.000 -0.089 0.000 0.808 262 A HN 0.478 8.870 8.150 -0.041 -0.267 0.455 263 T N -7.919 106.561 114.554 -0.122 0.000 2.883 263 T HA 0.285 nan 4.350 nan 0.000 0.296 263 T C -0.763 173.460 174.700 -0.795 0.000 1.117 263 T CA -2.124 59.792 62.100 -0.307 0.000 1.006 263 T CB 3.391 72.240 68.868 -0.032 0.000 1.191 263 T HN -0.841 7.458 8.240 -0.137 -0.141 0.508 264 A N -0.254 122.134 122.820 -0.719 0.000 2.015 264 A HA -0.081 nan 4.320 nan 0.000 0.219 264 A C 1.965 179.370 177.584 -0.299 0.000 1.163 264 A CA 2.934 54.673 52.037 -0.496 0.000 0.646 264 A CB -0.193 18.778 19.000 -0.048 0.000 0.806 264 A HN 0.575 8.471 8.150 -0.424 0.000 0.448 265 E N -1.288 118.765 120.200 -0.246 0.000 2.107 265 E HA -0.324 nan 4.350 nan 0.000 0.191 265 E C 2.267 178.769 176.600 -0.164 0.000 0.982 265 E CA 2.981 59.244 56.400 -0.228 0.000 0.809 265 E CB -0.277 29.336 29.700 -0.145 0.000 0.756 265 E HN -0.206 8.000 8.360 -0.212 0.027 0.459 266 Q N -0.625 119.110 119.800 -0.108 0.000 2.135 266 Q HA -0.327 nan 4.340 nan 0.000 0.204 266 Q C 2.726 178.746 176.000 0.033 0.000 0.981 266 Q CA 2.980 58.788 55.803 0.009 0.000 0.856 266 Q CB -0.124 28.628 28.738 0.024 0.000 0.902 266 Q HN -0.551 7.639 8.270 -0.134 0.000 0.425 267 L N -0.092 121.101 121.223 -0.050 0.000 2.005 267 L HA -0.318 nan 4.340 nan 0.000 0.207 267 L C 1.053 177.931 176.870 0.013 0.000 1.072 267 L CA 3.197 58.089 54.840 0.086 0.000 0.744 267 L CB -0.310 41.858 42.059 0.183 0.000 0.895 267 L HN -0.568 7.554 8.230 -0.165 0.009 0.433 268 R N -1.236 118.988 120.500 -0.460 0.000 2.105 268 R HA -0.436 nan 4.340 nan 0.000 0.239 268 R C 2.297 178.471 176.300 -0.210 0.000 1.135 268 R CA 3.404 58.919 56.100 -0.975 0.000 0.967 268 R CB -0.250 29.183 30.300 -1.443 0.000 0.861 268 R HN -0.352 7.584 8.270 -0.457 0.059 0.442 269 F N 0.046 119.846 119.950 -0.250 0.000 2.102 269 F HA -0.257 nan 4.527 nan 0.000 0.298 269 F C 1.268 176.962 175.800 -0.177 0.000 1.105 269 F CA 3.312 61.182 58.000 -0.216 0.000 1.239 269 F CB -0.017 38.820 39.000 -0.273 0.000 0.991 269 F HN 0.454 8.527 8.300 -0.025 0.212 0.474 270 S N 0.416 116.047 115.700 -0.113 0.000 2.365 270 S HA -0.445 nan 4.470 nan 0.000 0.225 270 S C 2.019 176.541 174.600 -0.130 0.000 1.039 270 S CA 4.466 62.574 58.200 -0.154 0.000 1.033 270 S CB -0.574 62.639 63.200 0.022 0.000 0.887 270 S HN 0.132 8.408 8.310 0.062 0.071 0.447 271 Y N 0.986 121.218 120.300 -0.114 0.000 2.097 271 Y HA -0.411 nan 4.550 nan 0.000 0.282 271 Y C 2.015 177.720 175.900 -0.324 0.000 1.152 271 Y CA 4.139 62.203 58.100 -0.062 0.000 1.136 271 Y CB -0.302 38.320 38.460 0.269 0.000 0.975 271 Y HN -0.587 7.932 8.280 0.398 0.000 0.498 272 L N -1.902 119.116 121.223 -0.342 0.000 1.990 272 L HA -0.588 nan 4.340 nan 0.000 0.213 272 L C 2.381 178.976 176.870 -0.459 0.000 1.072 272 L CA 3.155 57.673 54.840 -0.536 0.000 0.755 272 L CB -0.620 41.107 42.059 -0.554 0.000 0.889 272 L HN -0.545 7.545 8.230 -0.233 0.000 0.432 273 A N -1.339 121.114 122.820 -0.613 0.000 1.877 273 A HA -0.302 nan 4.320 nan 0.000 0.216 273 A C 2.179 179.673 177.584 -0.151 0.000 1.186 273 A CA 3.351 55.144 52.037 -0.408 0.000 0.620 273 A CB -0.728 17.942 19.000 -0.551 0.000 0.822 273 A HN 0.124 7.770 8.150 -0.840 0.000 0.443 274 V N 0.094 119.916 119.914 -0.154 0.000 2.237 274 V HA -0.495 nan 4.120 nan 0.000 0.245 274 V C 1.954 178.013 176.094 -0.059 0.000 1.046 274 V CA 4.624 66.882 62.300 -0.069 0.000 1.007 274 V CB -0.649 31.118 31.823 -0.093 0.000 0.638 274 V HN -0.102 7.953 8.190 -0.224 0.000 0.445 275 I N -1.846 118.665 120.570 -0.099 0.000 2.248 275 I HA -0.581 nan 4.170 nan 0.000 0.248 275 I C 2.446 178.522 176.117 -0.068 0.000 1.107 275 I CA 3.935 65.187 61.300 -0.080 0.000 1.373 275 I CB -0.324 37.599 38.000 -0.127 0.000 1.055 275 I HN 0.477 8.500 8.210 -0.133 0.108 0.418 276 E N -0.354 119.788 120.200 -0.096 0.000 2.112 276 E HA -0.153 nan 4.350 nan 0.000 0.190 276 E C 2.309 178.898 176.600 -0.018 0.000 0.979 276 E CA 2.082 58.441 56.400 -0.068 0.000 0.814 276 E CB -0.361 29.280 29.700 -0.098 0.000 0.762 276 E HN -0.431 7.833 8.360 -0.143 0.010 0.460 277 G N -2.109 106.701 108.800 0.017 0.000 2.484 277 G HA2 -0.168 nan 3.960 nan 0.000 0.218 277 G HA3 -0.168 nan 3.960 nan 0.000 0.218 277 G C 0.736 175.717 174.900 0.135 0.000 1.130 277 G CA 1.159 46.316 45.100 0.094 0.000 0.784 277 G HN 0.231 8.333 8.290 -0.002 0.187 0.543 278 A N 1.052 123.916 122.820 0.073 0.000 1.933 278 A HA -0.255 nan 4.320 nan 0.000 0.218 278 A C 1.617 179.230 177.584 0.050 0.000 1.175 278 A CA 2.885 54.958 52.037 0.061 0.000 0.628 278 A CB -0.560 18.453 19.000 0.022 0.000 0.814 278 A HN 0.149 8.190 8.150 0.036 0.130 0.444 279 K N -0.991 119.432 120.400 0.038 0.000 1.988 279 K HA -0.381 nan 4.320 nan 0.000 0.221 279 K C 2.058 178.680 176.600 0.036 0.000 1.053 279 K CA 2.773 59.076 56.287 0.025 0.000 0.959 279 K CB -0.657 31.854 32.500 0.019 0.000 0.728 279 K HN -0.766 7.395 8.250 0.028 0.105 0.447 280 F N 0.025 119.922 119.950 -0.088 0.000 2.027 280 F HA -0.382 nan 4.527 nan 0.000 0.297 280 F C 1.883 177.657 175.800 -0.043 0.000 1.129 280 F CA 2.933 60.867 58.000 -0.109 0.000 1.195 280 F CB 0.095 38.944 39.000 -0.252 0.000 0.960 280 F HN -0.731 7.669 8.300 0.167 0.000 0.485 281 I N -1.849 118.735 120.570 0.022 0.000 2.381 281 I HA -0.471 nan 4.170 nan 0.000 0.255 281 I C 1.680 177.711 176.117 -0.143 0.000 1.140 281 I CA 2.845 64.111 61.300 -0.057 0.000 1.404 281 I CB -0.990 37.105 38.000 0.157 0.000 1.075 281 I HN -0.368 8.051 8.210 0.348 0.000 0.433 282 M N -2.454 117.080 119.600 -0.110 0.000 2.631 282 M HA 0.059 nan 4.480 nan 0.000 0.241 282 M C 0.501 176.726 176.300 -0.124 0.000 1.255 282 M CA -1.836 53.408 55.300 -0.093 0.000 0.983 282 M CB -1.229 31.344 32.600 -0.045 0.000 1.580 282 M HN -0.189 7.897 8.290 -0.070 0.162 0.464 283 G N -0.347 108.325 108.800 -0.213 0.000 2.195 283 G HA2 -0.324 nan 3.960 nan 0.000 0.224 283 G HA3 -0.324 nan 3.960 nan 0.000 0.224 283 G C -0.537 174.261 174.900 -0.169 0.000 0.990 283 G CA -0.087 44.898 45.100 -0.192 0.000 0.639 283 G HN 0.311 8.324 8.290 -0.317 0.087 0.514 284 D N 2.318 122.626 120.400 -0.154 0.000 2.943 284 D HA 0.184 nan 4.640 nan 0.000 0.249 284 D C -0.159 176.126 176.300 -0.025 0.000 1.231 284 D CA -1.841 52.117 54.000 -0.069 0.000 0.979 284 D CB -0.819 39.966 40.800 -0.025 0.000 1.053 284 D HN -0.597 7.614 8.370 -0.171 0.056 0.504 285 S N 0.000 115.654 115.700 -0.077 0.000 2.498 285 S HA 0.000 nan 4.470 nan 0.000 0.327 285 S CA 0.000 58.277 58.200 0.128 0.000 1.107 285 S CB 0.000 63.209 63.200 0.015 0.000 0.593 285 S HN 0.000 8.170 8.310 -0.136 0.058 0.517