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 2wrk_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.939 174.900 0.066 0.000 0.946 2 G CA 0.000 45.129 45.100 0.049 0.000 0.502 3 R N 1.608 122.148 120.500 0.066 0.000 2.864 3 R HA -0.180 4.160 4.340 -0.000 0.000 0.146 3 R C 0.816 177.196 176.300 0.133 0.000 0.327 3 R CA 0.863 57.015 56.100 0.088 0.000 0.548 3 R CB -2.196 28.139 30.300 0.059 0.000 1.555 3 R HN 1.663 nan 8.270 nan 0.000 0.517 4 Y N 0.307 120.608 120.300 0.002 0.000 2.723 4 Y HA -0.477 4.073 4.550 -0.000 0.000 0.477 4 Y C 0.721 176.620 175.900 -0.001 0.000 1.069 4 Y CA 1.790 59.889 58.100 -0.003 0.000 2.962 4 Y CB -0.884 37.567 38.460 -0.014 0.000 1.086 4 Y HN 0.666 nan 8.280 nan 0.000 0.605 5 I N -0.826 119.354 120.570 -0.651 0.000 8.029 5 I HA 0.212 4.382 4.170 -0.000 0.000 0.261 5 I C 0.033 175.503 176.117 -1.078 0.000 1.850 5 I CA 0.959 61.883 61.300 -0.627 0.000 2.037 5 I CB -1.120 36.699 38.000 -0.302 0.000 3.756 5 I HN 1.694 nan 8.210 nan 0.000 0.169 6 G N 4.364 112.800 108.800 -0.607 0.000 2.479 6 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 6 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 6 G C -3.089 171.698 174.900 -0.189 0.000 1.295 6 G CA -0.815 44.042 45.100 -0.405 0.000 0.922 6 G HN 0.588 nan 8.290 nan 0.000 0.582 7 P HA 0.163 nan 4.420 nan 0.000 0.261 7 P C 1.115 178.518 177.300 0.173 0.000 1.158 7 P CA 1.062 64.199 63.100 0.062 0.000 0.758 7 P CB 0.618 32.356 31.700 0.064 0.000 0.763 8 V N 0.499 120.480 119.914 0.111 0.000 3.058 8 V HA 0.092 4.212 4.120 -0.000 0.000 0.233 8 V C 1.141 177.257 176.094 0.035 0.000 1.255 8 V CA 0.535 62.905 62.300 0.118 0.000 1.267 8 V CB -0.430 31.451 31.823 0.098 0.000 1.049 8 V HN 0.403 nan 8.190 nan 0.000 0.486 9 C N 2.411 121.721 119.300 0.015 0.000 3.684 9 C HA 0.454 4.914 4.460 -0.000 0.000 0.584 9 C C 1.788 176.764 174.990 -0.024 0.000 1.130 9 C CA 1.213 60.223 59.018 -0.013 0.000 1.194 9 C CB -2.254 25.480 27.740 -0.010 0.000 1.457 9 C HN 0.668 nan 8.230 nan 0.000 0.647 10 R N -0.566 119.922 120.500 -0.020 0.000 3.062 10 R HA 0.187 4.527 4.340 -0.000 0.000 0.161 10 R C 1.597 177.872 176.300 -0.041 0.000 0.778 10 R CA -0.062 56.024 56.100 -0.024 0.000 1.168 10 R CB -0.204 30.103 30.300 0.011 0.000 1.618 10 R HN 0.434 nan 8.270 nan 0.000 0.566 11 L N 0.484 121.680 121.223 -0.045 0.000 2.072 11 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 11 L C 2.367 179.185 176.870 -0.087 0.000 1.079 11 L CA 0.957 55.747 54.840 -0.084 0.000 0.752 11 L CB -0.702 41.290 42.059 -0.112 0.000 0.906 11 L HN 0.321 nan 8.230 nan 0.000 0.436 12 C N 0.259 119.512 119.300 -0.079 0.000 2.369 12 C HA -0.236 4.224 4.460 -0.000 0.000 0.273 12 C C 2.876 177.810 174.990 -0.093 0.000 1.172 12 C CA 1.116 60.076 59.018 -0.097 0.000 1.791 12 C CB -0.814 26.879 27.740 -0.079 0.000 2.086 12 C HN 0.382 nan 8.230 nan 0.000 0.459 13 R N -0.745 119.707 120.500 -0.081 0.000 0.606 13 R HA 0.100 4.440 4.340 -0.000 0.000 0.045 13 R C 1.797 178.061 176.300 -0.059 0.000 0.455 13 R CA 0.411 56.466 56.100 -0.075 0.000 2.173 13 R CB -0.584 29.666 30.300 -0.085 0.000 0.492 13 R HN 0.288 nan 8.270 nan 0.000 0.806 14 R N 1.049 121.526 120.500 -0.038 0.000 2.716 14 R HA -0.360 3.980 4.340 -0.000 0.000 0.298 14 R C 1.594 177.867 176.300 -0.045 0.000 0.805 14 R CA 2.738 58.819 56.100 -0.032 0.000 0.207 14 R CB -1.707 28.563 30.300 -0.050 0.000 0.581 14 R HN 0.587 nan 8.270 nan 0.000 0.227 15 E N 0.044 120.202 120.200 -0.071 0.000 2.273 15 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 15 E C 1.181 177.745 176.600 -0.060 0.000 1.002 15 E CA 1.770 58.122 56.400 -0.079 0.000 0.828 15 E CB -0.719 28.921 29.700 -0.100 0.000 0.747 15 E HN 0.758 nan 8.360 nan 0.000 0.491 16 G N -0.404 108.366 108.800 -0.050 0.000 2.269 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.277 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.277 16 G C 0.370 175.245 174.900 -0.042 0.000 1.008 16 G CA 0.612 45.691 45.100 -0.034 0.000 0.774 16 G HN 0.254 nan 8.290 nan 0.000 0.511 17 V N -0.121 119.754 119.914 -0.065 0.000 2.771 17 V HA 0.342 4.462 4.120 -0.000 0.000 0.355 17 V C 0.708 176.737 176.094 -0.108 0.000 1.289 17 V CA -0.081 62.178 62.300 -0.068 0.000 1.231 17 V CB 0.523 32.309 31.823 -0.061 0.000 1.396 17 V HN 0.689 nan 8.190 nan 0.000 0.628 18 K N 1.334 121.662 120.400 -0.121 0.000 5.839 18 K HA -0.207 4.113 4.320 -0.000 0.000 0.640 18 K C -1.393 175.005 176.600 -0.337 0.000 2.290 18 K CA 0.751 56.925 56.287 -0.190 0.000 1.667 18 K CB -0.016 32.387 32.500 -0.161 0.000 1.869 18 K HN 0.316 nan 8.250 nan 0.000 0.270 19 L N 4.612 125.617 121.223 -0.364 0.000 2.350 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.260 19 L C -0.824 175.782 176.870 -0.441 0.000 1.015 19 L CA -0.334 54.232 54.840 -0.457 0.000 0.821 19 L CB 1.684 43.603 42.059 -0.233 0.000 1.370 19 L HN 0.506 nan 8.230 nan 0.000 0.416 20 Y N 2.355 122.649 120.300 -0.010 0.000 2.793 20 Y HA 0.326 4.876 4.550 -0.000 0.000 0.374 20 Y C 1.046 176.908 175.900 -0.063 0.000 1.135 20 Y CA -0.387 57.700 58.100 -0.022 0.000 1.451 20 Y CB -0.069 38.394 38.460 0.005 0.000 1.541 20 Y HN 0.427 nan 8.280 nan 0.000 0.546 21 L N -0.072 121.165 121.223 0.024 0.000 2.156 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 21 L C 1.828 178.709 176.870 0.019 0.000 1.095 21 L CA 1.291 56.127 54.840 -0.006 0.000 0.770 21 L CB -0.174 41.881 42.059 -0.007 0.000 0.914 21 L HN 0.433 nan 8.230 nan 0.000 0.439 22 K N -0.335 120.087 120.400 0.035 0.000 2.166 22 K HA 0.213 4.533 4.320 -0.000 0.000 0.201 22 K C 1.445 178.055 176.600 0.016 0.000 1.052 22 K CA 0.732 57.035 56.287 0.026 0.000 0.969 22 K CB 0.228 32.742 32.500 0.023 0.000 0.761 22 K HN 0.329 nan 8.250 nan 0.000 0.459 23 G N 1.836 110.638 108.800 0.003 0.000 3.692 23 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.265 23 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.265 23 G C 0.940 175.642 174.900 -0.330 0.000 1.733 23 G CA 0.293 45.323 45.100 -0.117 0.000 1.144 23 G HN 0.244 nan 8.290 nan 0.000 0.602 24 E N 1.211 121.289 120.200 -0.204 0.000 2.007 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 24 E C 2.462 179.033 176.600 -0.049 0.000 1.020 24 E CA 2.093 58.400 56.400 -0.155 0.000 0.845 24 E CB -0.492 29.175 29.700 -0.055 0.000 0.779 24 E HN 0.529 nan 8.360 nan 0.000 0.466 25 R N 0.036 120.537 120.500 0.001 0.000 2.112 25 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 25 R C 2.648 179.010 176.300 0.102 0.000 1.137 25 R CA 2.166 58.296 56.100 0.050 0.000 0.944 25 R CB -0.908 29.412 30.300 0.032 0.000 0.857 25 R HN 0.356 nan 8.270 nan 0.000 0.435 26 C N 0.002 119.363 119.300 0.102 0.000 2.397 26 C HA -0.182 4.278 4.460 -0.000 0.000 0.282 26 C C 2.390 177.596 174.990 0.360 0.000 1.252 26 C CA 0.767 59.903 59.018 0.196 0.000 1.811 26 C CB -1.281 26.607 27.740 0.247 0.000 2.027 26 C HN 0.560 nan 8.230 nan 0.000 0.503 27 Y N -0.410 119.958 120.300 0.112 0.000 2.286 27 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 27 Y C 2.030 177.959 175.900 0.049 0.000 1.124 27 Y CA 0.066 58.209 58.100 0.071 0.000 1.178 27 Y CB -0.142 38.324 38.460 0.009 0.000 1.010 27 Y HN 0.233 nan 8.280 nan 0.000 0.536 28 S N 1.626 117.451 115.700 0.208 0.000 2.598 28 S HA 0.004 4.474 4.470 -0.000 0.000 0.256 28 S C -2.174 172.477 174.600 0.085 0.000 1.350 28 S CA -0.921 57.346 58.200 0.111 0.000 0.984 28 S CB -0.079 63.171 63.200 0.083 0.000 0.930 28 S HN 0.095 nan 8.310 nan 0.000 0.577 29 P HA 0.160 nan 4.420 nan 0.000 0.249 29 P C -0.623 176.698 177.300 0.035 0.000 1.737 29 P CA 0.087 63.211 63.100 0.039 0.000 1.128 29 P CB -0.832 30.884 31.700 0.026 0.000 1.942 30 K N -0.041 120.384 120.400 0.042 0.000 3.374 30 K HA 0.004 4.324 4.320 -0.000 0.000 0.104 30 K C 0.539 177.158 176.600 0.032 0.000 0.924 30 K CA -0.368 55.935 56.287 0.027 0.000 0.950 30 K CB -1.703 30.810 32.500 0.022 0.000 0.659 30 K HN 0.171 nan 8.250 nan 0.000 0.343 31 C N 1.295 120.626 119.300 0.051 0.000 2.452 31 C HA 0.215 4.675 4.460 -0.000 0.000 0.300 31 C C 1.789 176.780 174.990 0.002 0.000 1.509 31 C CA 1.491 60.541 59.018 0.053 0.000 1.722 31 C CB -1.844 25.941 27.740 0.074 0.000 1.591 31 C HN 0.880 nan 8.230 nan 0.000 0.592 32 A N -0.743 122.068 122.820 -0.014 0.000 1.293 32 A HA -0.378 3.942 4.320 -0.000 0.000 0.211 32 A C 1.481 179.017 177.584 -0.080 0.000 0.528 32 A CA 1.302 53.309 52.037 -0.050 0.000 1.104 32 A CB -2.219 16.747 19.000 -0.056 0.000 1.467 32 A HN 0.729 nan 8.150 nan 0.000 0.722 33 M N 0.119 119.672 119.600 -0.078 0.000 2.435 33 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 33 M C 1.469 177.735 176.300 -0.056 0.000 1.065 33 M CA 2.656 57.903 55.300 -0.089 0.000 1.076 33 M CB -0.091 32.465 32.600 -0.073 0.000 1.403 33 M HN 0.649 nan 8.290 nan 0.000 0.454 34 E N 0.416 120.598 120.200 -0.030 0.000 2.152 34 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 34 E C 1.683 178.275 176.600 -0.013 0.000 0.983 34 E CA 1.420 57.816 56.400 -0.006 0.000 0.818 34 E CB 0.146 29.856 29.700 0.016 0.000 0.758 34 E HN 0.590 nan 8.360 nan 0.000 0.467 35 R N -0.816 119.663 120.500 -0.035 0.000 2.142 35 R HA 0.267 4.607 4.340 -0.000 0.000 0.204 35 R C 0.367 176.631 176.300 -0.061 0.000 1.059 35 R CA 0.423 56.504 56.100 -0.032 0.000 1.055 35 R CB 0.285 30.567 30.300 -0.030 0.000 0.976 35 R HN -0.117 nan 8.270 nan 0.000 0.483 36 R N 1.416 121.814 120.500 -0.170 0.000 2.651 36 R HA 0.263 4.603 4.340 -0.000 0.000 0.282 36 R C -2.634 173.363 176.300 -0.506 0.000 1.565 36 R CA -1.552 54.297 56.100 -0.417 0.000 1.661 36 R CB 1.106 31.008 30.300 -0.664 0.000 1.189 36 R HN -0.054 nan 8.270 nan 0.000 0.621 37 P HA -0.046 nan 4.420 nan 0.000 0.235 37 P C -1.460 175.881 177.300 0.068 0.000 1.720 37 P CA 0.155 63.222 63.100 -0.054 0.000 1.003 37 P CB -0.364 31.352 31.700 0.028 0.000 1.968 38 Y N -2.071 118.224 120.300 -0.008 0.000 2.604 38 Y HA 0.622 5.172 4.550 -0.000 0.000 0.331 38 Y C -3.212 172.683 175.900 -0.008 0.000 1.158 38 Y CA -3.958 54.137 58.100 -0.007 0.000 1.056 38 Y CB -0.177 38.282 38.460 -0.001 0.000 1.330 38 Y HN -0.184 nan 8.280 nan 0.000 0.457 39 P HA 0.000 nan 4.420 nan 0.000 0.264 39 P C -2.131 175.273 177.300 0.173 0.000 1.179 39 P CA -0.136 63.042 63.100 0.130 0.000 0.763 39 P CB 0.394 32.158 31.700 0.106 0.000 0.806 40 P HA 0.030 nan 4.420 nan 0.000 0.330 40 P C 0.330 177.683 177.300 0.088 0.000 1.377 40 P CA 0.444 63.586 63.100 0.069 0.000 0.793 40 P CB -0.241 31.473 31.700 0.023 0.000 1.813 41 G N -1.302 107.526 108.800 0.046 0.000 2.894 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.247 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.247 41 G C 0.709 175.592 174.900 -0.027 0.000 1.442 41 G CA 0.482 45.589 45.100 0.013 0.000 0.897 41 G HN 0.670 nan 8.290 nan 0.000 0.550 42 Q N -1.117 118.589 119.800 -0.157 0.000 2.046 42 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 42 Q C 2.253 178.098 176.000 -0.258 0.000 0.975 42 Q CA 2.029 57.679 55.803 -0.256 0.000 0.836 42 Q CB -0.122 28.360 28.738 -0.427 0.000 0.896 42 Q HN 0.804 nan 8.270 nan 0.000 0.428 43 H N -0.869 118.209 119.070 0.014 0.000 2.268 43 H HA 0.006 4.562 4.556 -0.000 0.000 0.304 43 H C 1.954 177.271 175.328 -0.019 0.000 1.064 43 H CA 1.193 57.237 56.048 -0.006 0.000 1.316 43 H CB -0.837 28.922 29.762 -0.005 0.000 1.386 43 H HN 0.515 nan 8.280 nan 0.000 0.496 44 G N 1.617 110.503 108.800 0.143 0.000 3.517 44 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.372 44 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.372 44 G C 0.870 175.751 174.900 -0.032 0.000 1.874 44 G CA 1.535 46.699 45.100 0.107 0.000 2.017 44 G HN 0.638 nan 8.290 nan 0.000 0.877 45 Q N 1.102 120.746 119.800 -0.261 0.000 3.159 45 Q HA 0.542 4.881 4.340 -0.000 0.000 0.280 45 Q C -0.191 175.691 176.000 -0.196 0.000 1.403 45 Q CA 0.333 55.873 55.803 -0.438 0.000 0.957 45 Q CB -0.194 28.040 28.738 -0.841 0.000 1.729 45 Q HN 0.573 nan 8.270 nan 0.000 0.551 46 K N 0.956 121.298 120.400 -0.098 0.000 2.512 46 K HA 0.353 4.673 4.320 -0.000 0.000 0.263 46 K C -0.935 175.640 176.600 -0.041 0.000 0.966 46 K CA -1.138 55.116 56.287 -0.055 0.000 0.851 46 K CB 2.264 34.752 32.500 -0.019 0.000 1.395 46 K HN 0.254 nan 8.250 nan 0.000 0.440 47 R N 1.468 121.947 120.500 -0.035 0.000 2.614 47 R HA -0.049 4.291 4.340 -0.000 0.000 0.335 47 R C -0.757 175.529 176.300 -0.023 0.000 0.859 47 R CA 0.238 56.322 56.100 -0.026 0.000 1.123 47 R CB -0.027 30.259 30.300 -0.023 0.000 0.887 47 R HN 0.667 nan 8.270 nan 0.000 0.407 48 A N 6.985 129.795 122.820 -0.017 0.000 2.350 48 A HA 0.217 4.537 4.320 -0.000 0.000 0.293 48 A C 0.053 177.629 177.584 -0.013 0.000 1.231 48 A CA -0.616 51.413 52.037 -0.014 0.000 0.883 48 A CB 0.313 19.309 19.000 -0.007 0.000 1.133 48 A HN 0.741 nan 8.150 nan 0.000 0.533 49 R N 1.527 122.018 120.500 -0.016 0.000 2.758 49 R HA -0.005 4.335 4.340 -0.000 0.000 0.263 49 R C 0.637 176.932 176.300 -0.008 0.000 1.010 49 R CA 0.003 56.095 56.100 -0.013 0.000 1.114 49 R CB 0.305 30.596 30.300 -0.015 0.000 0.985 49 R HN 0.772 nan 8.270 nan 0.000 0.439 50 R N 2.664 123.161 120.500 -0.005 0.000 2.522 50 R HA 0.081 4.421 4.340 -0.000 0.000 0.284 50 R C -1.977 174.324 176.300 0.002 0.000 1.032 50 R CA -1.088 55.011 56.100 -0.002 0.000 1.049 50 R CB -0.047 30.253 30.300 0.001 0.000 0.956 50 R HN 0.337 nan 8.270 nan 0.000 0.422 51 P HA 0.044 nan 4.420 nan 0.000 0.271 51 P C -0.714 176.597 177.300 0.018 0.000 1.218 51 P CA -0.214 62.888 63.100 0.003 0.000 0.780 51 P CB 0.793 32.486 31.700 -0.012 0.000 0.901 52 S N 0.488 116.211 115.700 0.037 0.000 2.592 52 S HA 0.107 4.577 4.470 -0.000 0.000 0.271 52 S C 0.664 175.309 174.600 0.074 0.000 1.326 52 S CA -0.333 57.906 58.200 0.064 0.000 1.024 52 S CB 0.589 63.851 63.200 0.103 0.000 0.921 52 S HN 0.300 nan 8.310 nan 0.000 0.527 53 D N 0.350 120.798 120.400 0.080 0.000 2.172 53 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 53 D C 1.288 177.666 176.300 0.130 0.000 0.999 53 D CA 1.958 56.007 54.000 0.082 0.000 0.856 53 D CB -0.333 40.513 40.800 0.076 0.000 0.934 53 D HN 0.731 nan 8.370 nan 0.000 0.453 54 Y N 1.090 121.408 120.300 0.030 0.000 2.114 54 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 54 Y C 2.282 178.216 175.900 0.057 0.000 1.119 54 Y CA 1.485 59.621 58.100 0.060 0.000 1.108 54 Y CB -0.879 37.614 38.460 0.055 0.000 0.995 54 Y HN -0.047 nan 8.280 nan 0.000 0.491 55 A N 0.274 123.060 122.820 -0.057 0.000 1.909 55 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 55 A C 2.351 179.796 177.584 -0.231 0.000 1.223 55 A CA 3.201 55.119 52.037 -0.197 0.000 0.658 55 A CB -1.646 17.329 19.000 -0.042 0.000 0.831 55 A HN 0.415 nan 8.150 nan 0.000 0.462 56 V N -0.304 119.539 119.914 -0.120 0.000 2.215 56 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 56 V C 2.627 178.625 176.094 -0.161 0.000 1.054 56 V CA 2.766 65.002 62.300 -0.107 0.000 1.012 56 V CB -0.978 30.817 31.823 -0.046 0.000 0.639 56 V HN 0.588 nan 8.190 nan 0.000 0.448 57 R N -0.173 120.249 120.500 -0.130 0.000 2.105 57 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 57 R C 2.206 178.250 176.300 -0.427 0.000 1.135 57 R CA 1.512 57.528 56.100 -0.141 0.000 0.967 57 R CB -0.930 29.412 30.300 0.070 0.000 0.861 57 R HN 0.573 nan 8.270 nan 0.000 0.442 58 L N 0.590 121.455 121.223 -0.597 0.000 2.012 58 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 58 L C 2.053 178.540 176.870 -0.639 0.000 1.073 58 L CA 1.617 55.900 54.840 -0.928 0.000 0.748 58 L CB -0.104 41.462 42.059 -0.821 0.000 0.891 58 L HN 0.163 nan 8.230 nan 0.000 0.431 59 R N -0.195 120.057 120.500 -0.412 0.000 2.096 59 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 59 R C 2.081 178.227 176.300 -0.258 0.000 1.127 59 R CA 1.575 57.504 56.100 -0.286 0.000 0.968 59 R CB -0.528 29.654 30.300 -0.196 0.000 0.861 59 R HN 0.416 nan 8.270 nan 0.000 0.440 60 E N 1.038 121.088 120.200 -0.249 0.000 2.204 60 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 60 E C 1.840 178.324 176.600 -0.193 0.000 0.989 60 E CA 1.101 57.397 56.400 -0.174 0.000 0.824 60 E CB 0.074 29.701 29.700 -0.121 0.000 0.756 60 E HN 0.148 nan 8.360 nan 0.000 0.477 61 K N -0.271 119.920 120.400 -0.349 0.000 2.005 61 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 61 K C 1.951 178.357 176.600 -0.323 0.000 1.044 61 K CA 0.989 57.078 56.287 -0.330 0.000 0.942 61 K CB 0.008 32.075 32.500 -0.722 0.000 0.727 61 K HN 0.054 nan 8.250 nan 0.000 0.439 62 Q N 1.101 120.671 119.800 -0.382 0.000 2.217 62 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 62 Q C 1.913 177.751 176.000 -0.269 0.000 0.988 62 Q CA 1.463 57.069 55.803 -0.329 0.000 0.878 62 Q CB -0.173 28.393 28.738 -0.286 0.000 0.909 62 Q HN 0.342 nan 8.270 nan 0.000 0.424 63 K N 0.376 120.648 120.400 -0.214 0.000 1.967 63 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 63 K C 2.141 178.668 176.600 -0.122 0.000 1.044 63 K CA 0.862 57.060 56.287 -0.148 0.000 0.942 63 K CB -0.276 32.158 32.500 -0.110 0.000 0.726 63 K HN 0.098 nan 8.250 nan 0.000 0.440 64 L N 1.873 123.050 121.223 -0.077 0.000 2.013 64 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 64 L C 2.491 179.304 176.870 -0.095 0.000 1.073 64 L CA 1.911 56.761 54.840 0.016 0.000 0.753 64 L CB -0.511 41.646 42.059 0.163 0.000 0.890 64 L HN 0.232 nan 8.230 nan 0.000 0.432 65 R N -0.979 119.224 120.500 -0.495 0.000 2.115 65 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 65 R C 2.407 178.495 176.300 -0.353 0.000 1.111 65 R CA 1.189 56.763 56.100 -0.878 0.000 0.976 65 R CB -0.140 29.224 30.300 -1.560 0.000 0.870 65 R HN 0.308 nan 8.270 nan 0.000 0.445 66 R N 0.046 120.388 120.500 -0.262 0.000 2.148 66 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 66 R C 2.116 178.351 176.300 -0.108 0.000 1.088 66 R CA 1.064 57.053 56.100 -0.184 0.000 0.985 66 R CB -0.110 30.072 30.300 -0.197 0.000 0.880 66 R HN 0.277 nan 8.270 nan 0.000 0.451 67 I N -0.594 119.943 120.570 -0.054 0.000 2.127 67 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 67 I C 1.176 177.202 176.117 -0.152 0.000 1.075 67 I CA 1.470 62.725 61.300 -0.076 0.000 1.334 67 I CB -0.162 37.850 38.000 0.021 0.000 1.040 67 I HN 0.170 nan 8.210 nan 0.000 0.405 68 Y N 1.183 121.413 120.300 -0.116 0.000 2.490 68 Y HA 0.271 4.821 4.550 -0.000 0.000 0.281 68 Y C 1.465 177.319 175.900 -0.076 0.000 1.174 68 Y CA -0.144 57.901 58.100 -0.090 0.000 1.295 68 Y CB -0.914 37.521 38.460 -0.042 0.000 1.062 68 Y HN 0.212 nan 8.280 nan 0.000 0.522 69 G N 2.360 111.176 108.800 0.026 0.000 2.193 69 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 69 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 69 G C -0.336 174.594 174.900 0.050 0.000 0.628 69 G CA 0.626 45.730 45.100 0.007 0.000 1.056 69 G HN 0.515 nan 8.290 nan 0.000 0.328 70 I N 1.585 122.173 120.570 0.030 0.000 2.651 70 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 70 I C 0.491 176.655 176.117 0.080 0.000 1.244 70 I CA -0.324 61.026 61.300 0.083 0.000 1.061 70 I CB 1.363 39.452 38.000 0.149 0.000 1.286 70 I HN 0.893 nan 8.210 nan 0.000 0.434 71 S N 3.951 119.705 115.700 0.089 0.000 2.952 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.351 71 S C 1.148 175.836 174.600 0.146 0.000 1.211 71 S CA 0.885 59.142 58.200 0.094 0.000 1.002 71 S CB 0.831 64.088 63.200 0.095 0.000 0.702 71 S HN 0.931 nan 8.310 nan 0.000 0.495 72 E N 2.667 122.945 120.200 0.130 0.000 2.147 72 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 72 E C 1.934 178.683 176.600 0.248 0.000 1.005 72 E CA 1.925 58.457 56.400 0.220 0.000 0.810 72 E CB -0.207 29.597 29.700 0.173 0.000 0.736 72 E HN 0.728 nan 8.360 nan 0.000 0.460 73 R N 0.691 121.288 120.500 0.162 0.000 2.113 73 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 73 R C 2.355 178.740 176.300 0.142 0.000 1.129 73 R CA 2.556 58.731 56.100 0.126 0.000 0.915 73 R CB -1.083 29.270 30.300 0.089 0.000 0.837 73 R HN 0.408 nan 8.270 nan 0.000 0.430 74 Q N -1.225 118.664 119.800 0.149 0.000 2.112 74 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 74 Q C 2.029 178.164 176.000 0.224 0.000 0.987 74 Q CA 1.891 57.785 55.803 0.151 0.000 0.858 74 Q CB -0.333 28.489 28.738 0.139 0.000 0.905 74 Q HN 0.339 nan 8.270 nan 0.000 0.420 75 F N 1.197 121.231 119.950 0.139 0.000 2.126 75 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 75 F C 2.405 178.386 175.800 0.301 0.000 1.096 75 F CA 1.790 59.931 58.000 0.235 0.000 1.255 75 F CB -0.089 39.044 39.000 0.222 0.000 0.997 75 F HN -0.081 nan 8.300 nan 0.000 0.479 76 R N 0.962 121.575 120.500 0.189 0.000 2.075 76 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 76 R C 2.038 178.291 176.300 -0.078 0.000 1.126 76 R CA 1.897 57.963 56.100 -0.057 0.000 0.963 76 R CB -0.925 29.351 30.300 -0.040 0.000 0.858 76 R HN 0.259 nan 8.270 nan 0.000 0.435 77 N N 0.613 119.312 118.700 -0.001 0.000 2.104 77 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 77 N C 1.786 177.285 175.510 -0.018 0.000 1.024 77 N CA 1.555 54.596 53.050 -0.016 0.000 0.853 77 N CB -0.328 38.166 38.487 0.012 0.000 1.008 77 N HN 0.260 nan 8.380 nan 0.000 0.424 78 L N -0.110 121.141 121.223 0.047 0.000 2.046 78 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 78 L C 2.304 179.207 176.870 0.055 0.000 1.077 78 L CA 1.098 56.001 54.840 0.105 0.000 0.747 78 L CB -0.307 41.884 42.059 0.220 0.000 0.896 78 L HN 0.044 nan 8.230 nan 0.000 0.432 79 F N 1.054 120.834 119.950 -0.284 0.000 2.075 79 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 79 F C 2.483 178.017 175.800 -0.442 0.000 1.113 79 F CA 1.611 59.124 58.000 -0.811 0.000 1.218 79 F CB -0.214 38.133 39.000 -1.088 0.000 0.984 79 F HN 0.026 nan 8.300 nan 0.000 0.472 80 E N 0.449 120.480 120.200 -0.281 0.000 2.396 80 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 80 E C 1.905 178.342 176.600 -0.271 0.000 1.023 80 E CA 1.173 57.410 56.400 -0.273 0.000 0.857 80 E CB -0.349 29.264 29.700 -0.145 0.000 0.775 80 E HN 0.712 nan 8.360 nan 0.000 0.525 81 E N 0.205 120.259 120.200 -0.244 0.000 2.079 81 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 81 E C 2.018 178.489 176.600 -0.215 0.000 0.961 81 E CA 0.648 56.945 56.400 -0.171 0.000 0.823 81 E CB -0.010 29.634 29.700 -0.094 0.000 0.789 81 E HN 0.117 nan 8.360 nan 0.000 0.459 82 A N 0.718 123.384 122.820 -0.256 0.000 1.986 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 82 A C 2.292 179.678 177.584 -0.330 0.000 1.171 82 A CA 1.955 53.847 52.037 -0.242 0.000 0.640 82 A CB -0.596 18.292 19.000 -0.187 0.000 0.811 82 A HN 0.286 nan 8.150 nan 0.000 0.451 83 S N 0.048 115.443 115.700 -0.508 0.000 2.335 83 S HA -0.105 4.365 4.470 -0.000 0.000 0.216 83 S C 1.844 176.305 174.600 -0.231 0.000 1.032 83 S CA 1.331 59.279 58.200 -0.420 0.000 1.000 83 S CB -0.228 62.675 63.200 -0.495 0.000 0.928 83 S HN 0.545 nan 8.310 nan 0.000 0.434 84 K N 1.469 121.748 120.400 -0.201 0.000 2.442 84 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 84 K C 0.632 177.169 176.600 -0.106 0.000 1.044 84 K CA 0.518 56.727 56.287 -0.130 0.000 0.948 84 K CB -0.343 32.088 32.500 -0.114 0.000 0.762 84 K HN 0.137 nan 8.250 nan 0.000 0.472 85 K N 1.888 122.216 120.400 -0.120 0.000 2.270 85 K HA 0.031 4.351 4.320 -0.000 0.000 0.276 85 K C -0.103 176.453 176.600 -0.073 0.000 1.023 85 K CA -0.138 56.097 56.287 -0.087 0.000 0.955 85 K CB 0.653 33.101 32.500 -0.087 0.000 0.975 85 K HN -0.336 nan 8.250 nan 0.000 0.471 86 K N 2.499 122.867 120.400 -0.052 0.000 2.315 86 K HA 0.387 4.707 4.320 -0.000 0.000 0.291 86 K C -0.363 176.216 176.600 -0.035 0.000 1.074 86 K CA 0.262 56.524 56.287 -0.042 0.000 0.936 86 K CB 0.154 32.635 32.500 -0.031 0.000 1.049 86 K HN 0.864 nan 8.250 nan 0.000 0.471 87 G N 0.340 109.118 108.800 -0.037 0.000 2.350 87 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.305 87 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.305 87 G C -1.199 173.683 174.900 -0.030 0.000 1.479 87 G CA -1.092 43.992 45.100 -0.028 0.000 0.949 87 G HN 0.150 nan 8.290 nan 0.000 0.651 88 V N 2.245 122.148 119.914 -0.018 0.000 2.484 88 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 88 V C 2.132 178.219 176.094 -0.012 0.000 0.976 88 V CA 1.456 63.750 62.300 -0.010 0.000 1.141 88 V CB -0.062 31.762 31.823 0.002 0.000 0.975 88 V HN 0.947 nan 8.190 nan 0.000 0.466 89 T N 4.759 119.293 114.554 -0.033 0.000 2.680 89 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 89 T C 1.970 176.678 174.700 0.015 0.000 1.033 89 T CA 1.903 63.965 62.100 -0.064 0.000 1.152 89 T CB -0.360 68.430 68.868 -0.130 0.000 0.859 89 T HN 0.888 nan 8.240 nan 0.000 0.452 90 G N 1.301 110.137 108.800 0.061 0.000 2.679 90 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 90 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 90 G C 1.869 176.846 174.900 0.128 0.000 1.267 90 G CA 1.386 46.561 45.100 0.125 0.000 0.799 90 G HN 0.527 nan 8.290 nan 0.000 0.606 91 S N 0.129 115.868 115.700 0.066 0.000 2.369 91 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 91 S C 2.504 177.126 174.600 0.036 0.000 1.043 91 S CA 1.644 59.865 58.200 0.034 0.000 1.074 91 S CB -0.767 62.436 63.200 0.005 0.000 0.962 91 S HN 0.234 nan 8.310 nan 0.000 0.433 92 V N 1.931 121.863 119.914 0.031 0.000 2.226 92 V HA -0.336 3.784 4.120 -0.000 0.000 0.254 92 V C 1.788 177.929 176.094 0.078 0.000 1.065 92 V CA 2.542 64.858 62.300 0.026 0.000 1.039 92 V CB -1.025 30.796 31.823 -0.003 0.000 0.653 92 V HN 0.535 nan 8.190 nan 0.000 0.450 93 F N -0.054 119.848 119.950 -0.079 0.000 2.063 93 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 93 F C 2.246 177.998 175.800 -0.080 0.000 1.105 93 F CA 2.060 60.013 58.000 -0.078 0.000 1.215 93 F CB -0.109 38.891 39.000 0.000 0.000 0.972 93 F HN 0.081 nan 8.300 nan 0.000 0.483 94 L N 0.015 121.186 121.223 -0.087 0.000 2.012 94 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 94 L C 2.885 179.652 176.870 -0.171 0.000 1.073 94 L CA 1.293 56.001 54.840 -0.220 0.000 0.748 94 L CB -1.696 40.309 42.059 -0.090 0.000 0.891 94 L HN 0.345 nan 8.230 nan 0.000 0.431 95 G N 0.788 109.536 108.800 -0.087 0.000 2.574 95 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 95 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 95 G C 1.442 176.326 174.900 -0.027 0.000 1.173 95 G CA 1.190 46.258 45.100 -0.053 0.000 0.772 95 G HN 0.147 nan 8.290 nan 0.000 0.585 96 L N 0.272 121.465 121.223 -0.050 0.000 2.044 96 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 96 L C 3.033 179.845 176.870 -0.096 0.000 1.075 96 L CA 0.791 55.603 54.840 -0.047 0.000 0.747 96 L CB -1.713 40.330 42.059 -0.028 0.000 0.903 96 L HN 0.200 nan 8.230 nan 0.000 0.435 97 L N -0.090 120.974 121.223 -0.266 0.000 2.064 97 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 97 L C 2.680 179.496 176.870 -0.091 0.000 1.077 97 L CA 1.476 56.071 54.840 -0.409 0.000 0.766 97 L CB -0.359 41.110 42.059 -0.983 0.000 0.890 97 L HN 0.309 nan 8.230 nan 0.000 0.435 98 E N -0.229 119.977 120.200 0.010 0.000 2.150 98 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 98 E C 1.999 178.735 176.600 0.227 0.000 0.985 98 E CA 0.938 57.473 56.400 0.225 0.000 0.814 98 E CB 0.022 29.794 29.700 0.120 0.000 0.752 98 E HN 0.225 nan 8.360 nan 0.000 0.466 99 S N 0.308 116.076 115.700 0.114 0.000 2.660 99 S HA 0.098 4.568 4.470 -0.000 0.000 0.223 99 S C 0.300 174.887 174.600 -0.021 0.000 0.963 99 S CA -0.057 58.140 58.200 -0.004 0.000 0.932 99 S CB -0.187 62.995 63.200 -0.031 0.000 0.775 99 S HN 0.149 nan 8.310 nan 0.000 0.531 100 R N 1.170 121.708 120.500 0.063 0.000 2.401 100 R HA 0.122 4.462 4.340 -0.000 0.000 0.299 100 R C 1.193 177.544 176.300 0.084 0.000 1.064 100 R CA -0.363 55.786 56.100 0.081 0.000 1.000 100 R CB 0.300 30.672 30.300 0.119 0.000 0.973 100 R HN 0.127 nan 8.270 nan 0.000 0.438 101 L N 4.049 125.334 121.223 0.103 0.000 1.990 101 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 101 L C 1.959 178.860 176.870 0.052 0.000 1.072 101 L CA 2.283 57.163 54.840 0.065 0.000 0.755 101 L CB -0.521 41.579 42.059 0.069 0.000 0.889 101 L HN 0.785 nan 8.230 nan 0.000 0.432 102 D N -1.560 118.882 120.400 0.069 0.000 2.315 102 D HA -0.256 4.384 4.640 -0.000 0.000 0.211 102 D C 1.689 178.037 176.300 0.080 0.000 0.977 102 D CA 1.620 55.661 54.000 0.068 0.000 0.894 102 D CB -0.574 40.263 40.800 0.062 0.000 0.910 102 D HN 0.619 nan 8.370 nan 0.000 0.490 103 N N 0.108 118.867 118.700 0.098 0.000 2.322 103 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 103 N C 1.855 177.458 175.510 0.154 0.000 1.037 103 N CA 1.496 54.622 53.050 0.126 0.000 0.869 103 N CB -0.071 38.527 38.487 0.185 0.000 1.036 103 N HN -0.049 nan 8.380 nan 0.000 0.439 104 V N 0.594 120.578 119.914 0.117 0.000 2.313 104 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 104 V C 2.315 178.369 176.094 -0.067 0.000 1.070 104 V CA 1.676 64.021 62.300 0.075 0.000 1.057 104 V CB -0.805 31.012 31.823 -0.009 0.000 0.653 104 V HN 0.212 nan 8.190 nan 0.000 0.450 105 V N -0.882 118.979 119.914 -0.088 0.000 2.220 105 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 105 V C 2.189 178.202 176.094 -0.135 0.000 1.049 105 V CA 2.783 64.958 62.300 -0.209 0.000 1.003 105 V CB -0.789 31.021 31.823 -0.021 0.000 0.634 105 V HN 0.672 nan 8.190 nan 0.000 0.444 106 Y N 0.903 121.150 120.300 -0.088 0.000 2.139 106 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 106 Y C 2.751 178.605 175.900 -0.075 0.000 1.179 106 Y CA 2.027 60.093 58.100 -0.057 0.000 1.161 106 Y CB -0.212 38.225 38.460 -0.037 0.000 0.970 106 Y HN 0.048 nan 8.280 nan 0.000 0.511 107 R N -0.172 120.391 120.500 0.104 0.000 2.081 107 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 107 R C 2.099 178.281 176.300 -0.198 0.000 1.131 107 R CA 1.366 57.466 56.100 -0.001 0.000 0.960 107 R CB -0.974 29.413 30.300 0.145 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 L N -0.105 120.956 121.223 -0.271 0.000 2.465 108 L HA 0.053 4.393 4.340 -0.000 0.000 0.224 108 L C 1.177 177.907 176.870 -0.233 0.000 1.145 108 L CA 1.598 56.221 54.840 -0.362 0.000 0.834 108 L CB -0.256 41.366 42.059 -0.728 0.000 0.944 108 L HN 0.543 nan 8.230 nan 0.000 0.451 109 G N -2.394 106.275 108.800 -0.219 0.000 2.176 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 109 G C 0.848 175.839 174.900 0.152 0.000 0.979 109 G CA 0.325 45.371 45.100 -0.089 0.000 0.641 109 G HN 0.205 nan 8.290 nan 0.000 0.530 110 F N 1.092 121.001 119.950 -0.068 0.000 2.408 110 F HA 0.477 5.004 4.527 -0.000 0.000 0.300 110 F C 1.691 177.473 175.800 -0.030 0.000 1.090 110 F CA 0.529 58.506 58.000 -0.038 0.000 1.427 110 F CB -0.566 38.430 39.000 -0.007 0.000 1.070 110 F HN 0.641 nan 8.300 nan 0.000 0.549 111 A N -0.789 122.116 122.820 0.142 0.000 2.449 111 A HA 0.550 4.870 4.320 -0.000 0.000 0.302 111 A C 0.591 178.179 177.584 0.007 0.000 1.048 111 A CA -0.186 51.907 52.037 0.094 0.000 0.708 111 A CB 1.280 20.372 19.000 0.153 0.000 1.274 111 A HN -0.075 nan 8.150 nan 0.000 0.410 112 V N 1.828 121.749 119.914 0.012 0.000 2.515 112 V HA 0.035 4.155 4.120 -0.000 0.000 0.250 112 V C 0.858 177.011 176.094 0.098 0.000 1.058 112 V CA 2.705 64.983 62.300 -0.037 0.000 1.064 112 V CB -0.325 31.477 31.823 -0.034 0.000 0.675 112 V HN 1.396 nan 8.190 nan 0.000 0.461 113 S N -1.636 114.208 115.700 0.240 0.000 2.632 113 S HA 0.530 5.000 4.470 -0.000 0.000 0.289 113 S C 0.531 175.293 174.600 0.271 0.000 1.115 113 S CA -0.882 57.508 58.200 0.317 0.000 0.889 113 S CB 1.734 65.001 63.200 0.111 0.000 1.116 113 S HN 0.281 nan 8.310 nan 0.000 0.486 114 R N 0.420 120.855 120.500 -0.108 0.000 2.075 114 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 114 R C 2.165 178.454 176.300 -0.020 0.000 1.126 114 R CA 0.845 56.840 56.100 -0.175 0.000 0.963 114 R CB -0.376 29.697 30.300 -0.379 0.000 0.858 114 R HN 0.621 nan 8.270 nan 0.000 0.435 115 R N 0.844 121.337 120.500 -0.013 0.000 2.133 115 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 115 R C 2.206 178.535 176.300 0.048 0.000 1.151 115 R CA 1.560 57.672 56.100 0.021 0.000 0.971 115 R CB -0.298 30.016 30.300 0.023 0.000 0.866 115 R HN 0.461 nan 8.270 nan 0.000 0.447 116 Q N -0.185 119.658 119.800 0.072 0.000 2.061 116 Q HA -0.022 4.318 4.340 -0.000 0.000 0.195 116 Q C 2.059 178.127 176.000 0.112 0.000 0.967 116 Q CA 1.086 56.944 55.803 0.093 0.000 0.829 116 Q CB -0.061 28.735 28.738 0.095 0.000 0.900 116 Q HN 0.276 nan 8.270 nan 0.000 0.450 117 A N 1.568 124.468 122.820 0.133 0.000 1.971 117 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 117 A C 2.110 179.755 177.584 0.103 0.000 1.182 117 A CA 1.872 53.993 52.037 0.141 0.000 0.649 117 A CB -0.753 18.352 19.000 0.174 0.000 0.818 117 A HN 0.437 nan 8.150 nan 0.000 0.458 118 R N -0.930 119.613 120.500 0.071 0.000 2.070 118 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 118 R C 2.539 178.847 176.300 0.013 0.000 1.138 118 R CA 1.989 58.112 56.100 0.038 0.000 0.936 118 R CB -0.420 29.896 30.300 0.026 0.000 0.839 118 R HN 0.724 nan 8.270 nan 0.000 0.429 119 Q N 0.439 120.256 119.800 0.028 0.000 2.133 119 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 119 Q C 2.132 178.163 176.000 0.053 0.000 0.991 119 Q CA 2.195 58.001 55.803 0.005 0.000 0.867 119 Q CB -0.195 28.630 28.738 0.144 0.000 0.911 119 Q HN 0.418 nan 8.270 nan 0.000 0.417 120 L N -0.653 120.679 121.223 0.183 0.000 1.955 120 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 120 L C 2.425 179.369 176.870 0.122 0.000 1.072 120 L CA 1.371 56.388 54.840 0.294 0.000 0.755 120 L CB -0.993 41.230 42.059 0.273 0.000 0.888 120 L HN 0.160 nan 8.230 nan 0.000 0.432 121 V N 0.005 119.964 119.914 0.074 0.000 2.277 121 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 121 V C 2.738 178.796 176.094 -0.059 0.000 1.067 121 V CA 2.318 64.630 62.300 0.019 0.000 1.047 121 V CB -0.740 31.095 31.823 0.019 0.000 0.649 121 V HN 0.424 nan 8.190 nan 0.000 0.447 122 R N -0.003 120.414 120.500 -0.139 0.000 2.080 122 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 122 R C 1.981 178.110 176.300 -0.285 0.000 1.137 122 R CA 1.644 57.595 56.100 -0.248 0.000 0.943 122 R CB -0.655 29.404 30.300 -0.402 0.000 0.846 122 R HN 0.651 nan 8.270 nan 0.000 0.431 123 H N -0.290 118.684 119.070 -0.160 0.000 2.787 123 H HA 0.185 4.741 4.556 -0.000 0.000 0.302 123 H C 0.797 175.862 175.328 -0.438 0.000 1.098 123 H CA 0.720 56.572 56.048 -0.325 0.000 1.192 123 H CB -0.615 28.853 29.762 -0.490 0.000 1.316 123 H HN 0.566 nan 8.280 nan 0.000 0.590 124 G N 1.238 109.950 108.800 -0.147 0.000 2.269 124 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.277 124 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.277 124 G C 0.854 175.737 174.900 -0.027 0.000 1.008 124 G CA 0.631 45.682 45.100 -0.082 0.000 0.774 124 G HN 0.541 nan 8.290 nan 0.000 0.511 125 H N -1.171 117.942 119.070 0.072 0.000 2.559 125 H HA 0.206 4.762 4.556 -0.000 0.000 0.273 125 H C 1.384 176.742 175.328 0.049 0.000 1.000 125 H CA 0.890 56.971 56.048 0.055 0.000 1.195 125 H CB 0.191 29.995 29.762 0.071 0.000 1.368 125 H HN 0.484 nan 8.280 nan 0.000 0.592 126 I N -0.581 120.078 120.570 0.148 0.000 2.863 126 I HA 0.294 4.464 4.170 -0.000 0.000 0.311 126 I C 0.661 176.805 176.117 0.046 0.000 1.026 126 I CA -0.538 60.834 61.300 0.119 0.000 1.077 126 I CB 2.222 40.291 38.000 0.115 0.000 1.262 126 I HN -0.138 nan 8.210 nan 0.000 0.461 127 T N 2.615 117.192 114.554 0.038 0.000 2.894 127 T HA 0.725 5.075 4.350 -0.000 0.000 0.309 127 T C -1.821 172.856 174.700 -0.039 0.000 1.208 127 T CA -0.494 61.599 62.100 -0.012 0.000 1.016 127 T CB 1.249 70.122 68.868 0.008 0.000 1.192 127 T HN 0.261 nan 8.240 nan 0.000 0.491 128 V N 5.338 125.197 119.914 -0.091 0.000 2.376 128 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 128 V C 0.678 176.749 176.094 -0.040 0.000 1.015 128 V CA -0.669 61.569 62.300 -0.105 0.000 0.834 128 V CB 0.849 32.511 31.823 -0.267 0.000 1.001 128 V HN 1.164 nan 8.190 nan 0.000 0.428 129 N N 4.062 122.762 118.700 -0.000 0.000 2.661 129 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 129 N C 0.936 176.453 175.510 0.013 0.000 1.142 129 N CA 0.672 53.733 53.050 0.019 0.000 0.727 129 N CB -0.489 38.017 38.487 0.032 0.000 1.099 129 N HN 1.210 nan 8.380 nan 0.000 0.558 130 G N 0.082 108.885 108.800 0.005 0.000 1.819 130 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 130 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 130 G C -0.573 174.325 174.900 -0.004 0.000 1.982 130 G CA -0.288 44.815 45.100 0.005 0.000 1.468 130 G HN 0.240 nan 8.290 nan 0.000 0.474 131 R N 1.950 122.447 120.500 -0.004 0.000 2.523 131 R HA 0.426 4.766 4.340 -0.000 0.000 0.281 131 R C 0.832 177.114 176.300 -0.030 0.000 0.969 131 R CA 0.677 56.772 56.100 -0.009 0.000 1.093 131 R CB 0.125 30.425 30.300 -0.000 0.000 0.917 131 R HN 0.816 nan 8.270 nan 0.000 0.408 132 R N 1.110 121.596 120.500 -0.023 0.000 2.490 132 R HA 0.399 4.739 4.340 -0.000 0.000 0.280 132 R C -0.788 175.479 176.300 -0.055 0.000 1.077 132 R CA -0.503 55.576 56.100 -0.034 0.000 1.065 132 R CB 0.628 30.921 30.300 -0.012 0.000 1.003 132 R HN 0.270 nan 8.270 nan 0.000 0.470 133 V N 2.127 121.986 119.914 -0.092 0.000 2.881 133 V HA 0.342 4.462 4.120 -0.000 0.000 0.316 133 V C -0.197 175.859 176.094 -0.063 0.000 1.070 133 V CA -0.458 61.778 62.300 -0.107 0.000 0.976 133 V CB 1.958 33.617 31.823 -0.274 0.000 1.038 133 V HN 1.083 nan 8.190 nan 0.000 0.446 134 D N 0.306 120.685 120.400 -0.033 0.000 2.516 134 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 134 D C -0.203 176.089 176.300 -0.013 0.000 1.246 134 D CA -0.149 53.830 54.000 -0.034 0.000 0.808 134 D CB 0.183 40.959 40.800 -0.041 0.000 1.147 134 D HN 0.187 nan 8.370 nan 0.000 0.527 135 L N 2.081 123.322 121.223 0.030 0.000 2.283 135 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 135 L C -1.511 175.409 176.870 0.083 0.000 1.073 135 L CA -1.779 53.099 54.840 0.064 0.000 0.822 135 L CB 0.698 42.825 42.059 0.112 0.000 1.186 135 L HN -0.260 nan 8.230 nan 0.000 0.436 136 P HA -0.147 nan 4.420 nan 0.000 0.216 136 P C 1.560 178.917 177.300 0.095 0.000 1.153 136 P CA 1.293 64.430 63.100 0.063 0.000 0.858 136 P CB 0.316 32.043 31.700 0.044 0.000 0.789 137 S N -2.630 113.122 115.700 0.087 0.000 2.500 137 S HA -0.183 4.287 4.470 -0.000 0.000 0.239 137 S C 0.749 175.399 174.600 0.084 0.000 0.989 137 S CA -0.060 58.187 58.200 0.077 0.000 0.951 137 S CB -1.694 61.538 63.200 0.054 0.000 0.759 137 S HN 0.153 nan 8.310 nan 0.000 0.523 138 Y N 3.046 123.342 120.300 -0.006 0.000 2.904 138 Y HA 0.028 4.578 4.550 -0.000 0.000 0.336 138 Y C 0.644 176.520 175.900 -0.039 0.000 1.263 138 Y CA 0.131 58.219 58.100 -0.020 0.000 1.547 138 Y CB 0.345 38.792 38.460 -0.021 0.000 1.272 138 Y HN 0.114 nan 8.280 nan 0.000 0.596 139 R N 5.232 125.464 120.500 -0.448 0.000 2.288 139 R HA 0.390 4.730 4.340 -0.000 0.000 0.326 139 R C -1.279 174.888 176.300 -0.222 0.000 0.959 139 R CA -0.816 55.143 56.100 -0.235 0.000 0.834 139 R CB 1.111 31.290 30.300 -0.203 0.000 1.157 139 R HN 0.510 nan 8.270 nan 0.000 0.470 140 V N 5.105 124.980 119.914 -0.065 0.000 2.572 140 V HA 0.113 4.233 4.120 -0.000 0.000 0.291 140 V C 0.939 176.932 176.094 -0.169 0.000 1.039 140 V CA 0.086 62.316 62.300 -0.117 0.000 1.055 140 V CB 0.592 32.100 31.823 -0.525 0.000 0.969 140 V HN 0.696 nan 8.190 nan 0.000 0.482 141 R N 4.891 125.401 120.500 0.017 0.000 2.531 141 R HA 0.415 4.755 4.340 -0.000 0.000 0.260 141 R C -2.560 173.929 176.300 0.315 0.000 1.144 141 R CA -1.834 54.339 56.100 0.121 0.000 1.171 141 R CB 0.043 30.402 30.300 0.099 0.000 1.199 141 R HN 0.410 nan 8.270 nan 0.000 0.594 142 P HA 0.156 nan 4.420 nan 0.000 0.287 142 P C -0.557 176.880 177.300 0.229 0.000 1.307 142 P CA 0.193 63.498 63.100 0.341 0.000 0.777 142 P CB 1.012 32.824 31.700 0.188 0.000 0.883 143 G N 1.807 110.757 108.800 0.250 0.000 2.683 143 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.234 143 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.234 143 G C -0.863 174.130 174.900 0.156 0.000 1.135 143 G CA -0.703 44.495 45.100 0.162 0.000 0.975 143 G HN 0.410 nan 8.290 nan 0.000 0.511 144 D N -0.068 120.447 120.400 0.192 0.000 2.490 144 D HA 0.591 5.231 4.640 -0.000 0.000 0.232 144 D C -0.054 176.318 176.300 0.120 0.000 1.053 144 D CA -0.408 53.674 54.000 0.137 0.000 0.914 144 D CB 1.236 42.110 40.800 0.124 0.000 1.431 144 D HN 0.290 nan 8.370 nan 0.000 0.483 145 E N 0.933 121.181 120.200 0.080 0.000 2.129 145 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 145 E C -0.433 176.205 176.600 0.063 0.000 0.900 145 E CA -0.722 55.723 56.400 0.075 0.000 0.755 145 E CB 1.569 31.306 29.700 0.063 0.000 1.117 145 E HN 0.218 nan 8.360 nan 0.000 0.410 146 I N 2.829 123.447 120.570 0.079 0.000 2.297 146 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 146 I C 0.266 176.521 176.117 0.230 0.000 1.033 146 I CA -0.474 60.875 61.300 0.082 0.000 1.253 146 I CB 0.140 38.134 38.000 -0.009 0.000 1.396 146 I HN 0.427 nan 8.210 nan 0.000 0.476 147 A N 6.426 129.371 122.820 0.208 0.000 2.387 147 A HA 0.840 5.160 4.320 -0.000 0.000 0.303 147 A C -0.643 177.039 177.584 0.164 0.000 1.145 147 A CA -0.589 51.573 52.037 0.208 0.000 0.801 147 A CB 1.579 20.630 19.000 0.084 0.000 1.342 147 A HN 0.322 nan 8.150 nan 0.000 0.440 148 V N 1.417 121.320 119.914 -0.017 0.000 2.465 148 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 148 V C 1.128 177.208 176.094 -0.024 0.000 1.045 148 V CA -0.116 62.142 62.300 -0.069 0.000 0.938 148 V CB 0.598 32.257 31.823 -0.274 0.000 0.986 148 V HN 1.256 nan 8.190 nan 0.000 0.467 149 A N 4.345 127.180 122.820 0.025 0.000 2.482 149 A HA 0.143 4.463 4.320 -0.000 0.000 0.249 149 A C 1.485 179.069 177.584 0.000 0.000 1.114 149 A CA 0.618 52.670 52.037 0.025 0.000 0.797 149 A CB 0.111 19.145 19.000 0.057 0.000 1.067 149 A HN 0.989 nan 8.150 nan 0.000 0.514 150 E N 0.617 120.819 120.200 0.003 0.000 2.042 150 E HA -0.178 4.172 4.350 -0.000 0.000 0.189 150 E C 1.749 178.346 176.600 -0.005 0.000 0.974 150 E CA 1.463 57.857 56.400 -0.009 0.000 0.806 150 E CB -0.696 29.001 29.700 -0.005 0.000 0.769 150 E HN 0.755 nan 8.360 nan 0.000 0.451 151 K N 1.037 121.444 120.400 0.012 0.000 2.160 151 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 151 K C 2.111 178.717 176.600 0.011 0.000 1.047 151 K CA 1.670 57.967 56.287 0.017 0.000 0.930 151 K CB 0.043 32.565 32.500 0.036 0.000 0.720 151 K HN 0.100 nan 8.250 nan 0.000 0.450 152 S N 0.556 116.267 115.700 0.018 0.000 2.325 152 S HA -0.076 4.394 4.470 -0.000 0.000 0.213 152 S C 1.431 175.982 174.600 -0.082 0.000 1.031 152 S CA 0.984 59.164 58.200 -0.034 0.000 0.984 152 S CB -0.380 62.812 63.200 -0.013 0.000 0.939 152 S HN 0.362 nan 8.310 nan 0.000 0.438 153 R N 2.068 122.519 120.500 -0.083 0.000 2.506 153 R HA -0.246 4.094 4.340 -0.000 0.000 0.216 153 R C 0.582 176.824 176.300 -0.096 0.000 0.900 153 R CA 1.940 57.982 56.100 -0.098 0.000 0.778 153 R CB -1.077 29.179 30.300 -0.072 0.000 0.885 153 R HN 0.627 nan 8.270 nan 0.000 0.408 154 N N 1.077 119.731 118.700 -0.077 0.000 3.131 154 N HA 0.108 4.848 4.740 -0.000 0.000 0.312 154 N C -0.890 174.575 175.510 -0.075 0.000 1.433 154 N CA 0.096 53.104 53.050 -0.070 0.000 1.141 154 N CB 0.281 38.737 38.487 -0.051 0.000 1.431 154 N HN 0.193 nan 8.380 nan 0.000 0.523 155 L N 0.731 121.894 121.223 -0.100 0.000 2.342 155 L HA 0.303 4.643 4.340 -0.000 0.000 0.276 155 L C 1.227 178.037 176.870 -0.100 0.000 0.997 155 L CA -0.713 54.062 54.840 -0.108 0.000 0.838 155 L CB 1.729 43.688 42.059 -0.167 0.000 1.224 155 L HN 0.119 nan 8.230 nan 0.000 0.416 156 E N 1.485 121.641 120.200 -0.074 0.000 2.351 156 E HA -0.372 3.978 4.350 -0.000 0.000 0.249 156 E C 1.672 178.233 176.600 -0.067 0.000 1.062 156 E CA 2.151 58.514 56.400 -0.061 0.000 1.066 156 E CB -0.201 29.470 29.700 -0.048 0.000 0.955 156 E HN 0.528 nan 8.360 nan 0.000 0.504 157 L N 1.006 122.187 121.223 -0.069 0.000 1.997 157 L HA -0.280 4.060 4.340 -0.000 0.000 0.227 157 L C 2.359 179.187 176.870 -0.071 0.000 1.087 157 L CA 1.891 56.694 54.840 -0.061 0.000 0.797 157 L CB -0.707 41.314 42.059 -0.064 0.000 0.902 157 L HN 0.308 nan 8.230 nan 0.000 0.441 158 I N -0.811 119.695 120.570 -0.106 0.000 2.143 158 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 158 I C 2.656 178.707 176.117 -0.111 0.000 1.068 158 I CA 1.467 62.691 61.300 -0.127 0.000 1.326 158 I CB -1.149 36.747 38.000 -0.173 0.000 1.028 158 I HN 0.409 nan 8.210 nan 0.000 0.412 159 R N 0.781 121.224 120.500 -0.095 0.000 2.126 159 R HA -0.178 4.162 4.340 -0.000 0.000 0.224 159 R C 2.113 178.377 176.300 -0.059 0.000 1.128 159 R CA 1.424 57.477 56.100 -0.077 0.000 0.895 159 R CB -1.177 29.084 30.300 -0.065 0.000 0.817 159 R HN 0.524 nan 8.270 nan 0.000 0.435 160 Q N 0.589 120.360 119.800 -0.048 0.000 2.124 160 Q HA -0.245 4.095 4.340 -0.000 0.000 0.215 160 Q C 1.795 177.775 176.000 -0.033 0.000 1.015 160 Q CA 2.045 57.826 55.803 -0.036 0.000 0.890 160 Q CB -0.401 28.318 28.738 -0.031 0.000 0.966 160 Q HN 0.409 nan 8.270 nan 0.000 0.412 161 N N 0.595 119.275 118.700 -0.034 0.000 2.106 161 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 161 N C 1.809 177.305 175.510 -0.022 0.000 1.029 161 N CA 0.886 53.921 53.050 -0.024 0.000 0.848 161 N CB -0.352 38.130 38.487 -0.008 0.000 1.007 161 N HN 0.214 nan 8.380 nan 0.000 0.423 162 L N 1.077 122.274 121.223 -0.043 0.000 2.450 162 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 162 L C 2.297 179.143 176.870 -0.041 0.000 1.149 162 L CA 0.808 55.616 54.840 -0.053 0.000 0.816 162 L CB -0.017 41.973 42.059 -0.115 0.000 0.932 162 L HN 0.116 nan 8.230 nan 0.000 0.449 163 E N 0.431 120.608 120.200 -0.038 0.000 2.014 163 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 163 E C 2.049 178.634 176.600 -0.024 0.000 0.980 163 E CA 1.448 57.829 56.400 -0.031 0.000 0.807 163 E CB -0.266 29.416 29.700 -0.030 0.000 0.770 163 E HN 0.266 nan 8.360 nan 0.000 0.451 164 A N 0.739 123.545 122.820 -0.023 0.000 2.194 164 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 164 A C 1.952 179.523 177.584 -0.022 0.000 1.162 164 A CA 1.582 53.608 52.037 -0.020 0.000 0.674 164 A CB -0.639 18.350 19.000 -0.019 0.000 0.789 164 A HN 0.310 nan 8.150 nan 0.000 0.470 165 M N -0.119 119.469 119.600 -0.021 0.000 2.319 165 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 165 M C 0.493 176.782 176.300 -0.019 0.000 1.068 165 M CA 0.769 56.058 55.300 -0.018 0.000 1.118 165 M CB -0.802 31.798 32.600 -0.000 0.000 1.395 165 M HN 0.230 nan 8.290 nan 0.000 0.435 166 K N 1.099 121.488 120.400 -0.019 0.000 2.307 166 K HA 0.247 4.567 4.320 -0.000 0.000 0.285 166 K C 0.971 177.560 176.600 -0.019 0.000 1.073 166 K CA 0.566 56.842 56.287 -0.019 0.000 0.996 166 K CB -0.077 32.412 32.500 -0.019 0.000 0.994 166 K HN 0.469 nan 8.250 nan 0.000 0.452 167 G N 2.943 111.731 108.800 -0.020 0.000 2.981 167 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.199 167 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.199 167 G C -0.216 174.669 174.900 -0.025 0.000 1.586 167 G CA -0.795 44.293 45.100 -0.021 0.000 1.162 167 G HN 0.465 nan 8.290 nan 0.000 0.538 168 R N 2.012 122.495 120.500 -0.028 0.000 2.697 168 R HA 0.525 4.865 4.340 -0.000 0.000 0.265 168 R C 0.641 176.915 176.300 -0.044 0.000 1.009 168 R CA 0.639 56.718 56.100 -0.035 0.000 1.099 168 R CB 0.205 30.482 30.300 -0.039 0.000 0.965 168 R HN 0.538 nan 8.270 nan 0.000 0.428 169 K N 0.410 120.780 120.400 -0.049 0.000 2.106 169 K HA 0.523 4.843 4.320 -0.000 0.000 0.246 169 K C -0.834 175.708 176.600 -0.096 0.000 0.987 169 K CA -0.775 55.475 56.287 -0.062 0.000 0.904 169 K CB 1.500 33.970 32.500 -0.050 0.000 1.071 169 K HN 0.145 nan 8.250 nan 0.000 0.453 170 V N 1.553 121.386 119.914 -0.136 0.000 2.483 170 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 170 V C 0.178 176.068 176.094 -0.340 0.000 1.027 170 V CA -1.158 61.005 62.300 -0.229 0.000 0.855 170 V CB 1.292 32.974 31.823 -0.235 0.000 0.995 170 V HN 0.984 nan 8.190 nan 0.000 0.424 171 G N 6.375 114.905 108.800 -0.449 0.000 2.942 171 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.290 171 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.290 171 G C -1.347 173.310 174.900 -0.405 0.000 0.295 171 G CA -0.232 44.520 45.100 -0.581 0.000 1.201 171 G HN 0.690 nan 8.290 nan 0.000 0.204 172 P HA -0.129 nan 4.420 nan 0.000 0.223 172 P C 1.193 178.543 177.300 0.084 0.000 1.140 172 P CA 1.808 64.941 63.100 0.055 0.000 0.783 172 P CB -0.018 31.765 31.700 0.139 0.000 0.759 173 W N -1.692 119.557 121.300 -0.085 0.000 3.316 173 W HA 0.446 5.106 4.660 -0.000 0.000 0.327 173 W C -0.580 175.820 176.519 -0.199 0.000 1.232 173 W CA -0.302 56.938 57.345 -0.174 0.000 1.805 173 W CB -0.321 29.003 29.460 -0.227 0.000 1.090 173 W HN -0.276 nan 8.180 nan 0.000 0.654 174 L N 2.520 123.451 121.223 -0.487 0.000 2.434 174 L HA 0.527 4.867 4.340 -0.000 0.000 0.260 174 L C -0.286 176.447 176.870 -0.228 0.000 0.983 174 L CA -1.222 53.382 54.840 -0.393 0.000 0.820 174 L CB 2.363 44.077 42.059 -0.574 0.000 1.361 174 L HN -0.007 nan 8.230 nan 0.000 0.410 175 S N 2.325 117.951 115.700 -0.124 0.000 2.561 175 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 175 S C -1.122 173.454 174.600 -0.040 0.000 1.110 175 S CA -0.679 57.477 58.200 -0.073 0.000 1.034 175 S CB 2.068 65.246 63.200 -0.036 0.000 1.010 175 S HN 0.477 nan 8.310 nan 0.000 0.482 176 L N 1.871 123.074 121.223 -0.033 0.000 2.342 176 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 176 L C -1.141 175.742 176.870 0.021 0.000 1.008 176 L CA -0.178 54.669 54.840 0.012 0.000 0.818 176 L CB 1.893 43.959 42.059 0.013 0.000 1.296 176 L HN 0.876 nan 8.230 nan 0.000 0.427 177 D N 3.395 123.822 120.400 0.045 0.000 2.404 177 D HA 0.162 4.802 4.640 -0.000 0.000 0.267 177 D C 0.962 177.273 176.300 0.018 0.000 1.194 177 D CA -0.198 53.816 54.000 0.023 0.000 0.910 177 D CB 1.333 42.145 40.800 0.021 0.000 1.090 177 D HN 0.465 nan 8.370 nan 0.000 0.511 178 V N 3.361 123.280 119.914 0.009 0.000 2.363 178 V HA -0.325 3.795 4.120 -0.000 0.000 0.254 178 V C 1.995 178.067 176.094 -0.037 0.000 1.074 178 V CA 1.885 64.179 62.300 -0.011 0.000 1.069 178 V CB -0.514 31.300 31.823 -0.015 0.000 0.659 178 V HN 0.530 nan 8.190 nan 0.000 0.455 179 E N 0.993 121.176 120.200 -0.027 0.000 1.984 179 E HA -0.131 4.219 4.350 -0.000 0.000 0.203 179 E C 2.254 178.827 176.600 -0.045 0.000 0.998 179 E CA 1.193 57.573 56.400 -0.034 0.000 0.865 179 E CB -0.826 28.860 29.700 -0.022 0.000 0.806 179 E HN 0.542 nan 8.360 nan 0.000 0.504 180 G N 0.526 109.308 108.800 -0.031 0.000 2.615 180 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.213 180 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.213 180 G C 0.397 175.265 174.900 -0.054 0.000 1.135 180 G CA 0.612 45.693 45.100 -0.033 0.000 0.772 180 G HN 0.256 nan 8.290 nan 0.000 0.542 181 M N -1.301 118.251 119.600 -0.079 0.000 2.249 181 M HA -0.184 4.296 4.480 -0.000 0.000 0.198 181 M C 0.365 176.628 176.300 -0.062 0.000 0.394 181 M CA 0.895 56.091 55.300 -0.172 0.000 0.427 181 M CB -1.420 31.005 32.600 -0.292 0.000 1.307 181 M HN 0.301 nan 8.290 nan 0.000 0.924 182 K N 0.052 120.493 120.400 0.068 0.000 2.502 182 K HA 0.906 5.226 4.320 -0.000 0.000 0.256 182 K C 0.509 177.250 176.600 0.236 0.000 1.053 182 K CA -0.449 55.925 56.287 0.146 0.000 1.002 182 K CB 1.629 34.174 32.500 0.076 0.000 1.384 182 K HN 0.321 nan 8.250 nan 0.000 0.537 183 G N 1.039 109.932 108.800 0.155 0.000 2.050 183 G HA2 0.114 4.074 3.960 -0.000 0.000 0.274 183 G HA3 0.114 4.074 3.960 -0.000 0.000 0.274 183 G C -1.635 173.314 174.900 0.081 0.000 1.733 183 G CA -0.781 44.380 45.100 0.102 0.000 0.905 183 G HN 0.248 nan 8.290 nan 0.000 0.728 184 K N 0.819 121.259 120.400 0.066 0.000 2.118 184 K HA 0.534 4.854 4.320 -0.000 0.000 0.254 184 K C -0.883 175.803 176.600 0.145 0.000 0.961 184 K CA -0.970 55.379 56.287 0.102 0.000 0.876 184 K CB 1.952 34.496 32.500 0.073 0.000 1.077 184 K HN 0.301 nan 8.250 nan 0.000 0.440 185 F N 4.338 124.310 119.950 0.036 0.000 2.508 185 F HA 0.180 4.707 4.527 -0.000 0.000 0.329 185 F C 0.863 176.726 175.800 0.105 0.000 1.198 185 F CA -0.456 57.592 58.000 0.081 0.000 1.268 185 F CB -0.683 38.386 39.000 0.114 0.000 1.584 185 F HN 0.540 nan 8.300 nan 0.000 0.570 186 L N 1.550 122.726 121.223 -0.079 0.000 2.012 186 L HA -0.271 4.069 4.340 -0.000 0.000 0.236 186 L C 1.492 178.296 176.870 -0.110 0.000 1.099 186 L CA 1.951 56.749 54.840 -0.069 0.000 0.821 186 L CB -0.657 41.366 42.059 -0.060 0.000 0.918 186 L HN 0.445 nan 8.230 nan 0.000 0.445 187 R N -1.260 119.119 120.500 -0.201 0.000 2.885 187 R HA 0.532 4.872 4.340 -0.000 0.000 0.260 187 R C -1.170 174.923 176.300 -0.345 0.000 1.107 187 R CA -1.085 54.912 56.100 -0.172 0.000 0.978 187 R CB 1.047 31.315 30.300 -0.054 0.000 1.227 187 R HN -0.142 nan 8.270 nan 0.000 0.473 188 L N 3.384 124.500 121.223 -0.179 0.000 2.410 188 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 188 L C -1.899 174.799 176.870 -0.288 0.000 1.144 188 L CA -1.621 53.131 54.840 -0.147 0.000 0.863 188 L CB 0.299 42.352 42.059 -0.011 0.000 1.140 188 L HN 0.595 nan 8.230 nan 0.000 0.463 189 P HA -0.034 nan 4.420 nan 0.000 0.271 189 P C -1.030 175.988 177.300 -0.470 0.000 1.228 189 P CA -0.086 62.411 63.100 -1.006 0.000 0.797 189 P CB 0.725 31.444 31.700 -1.635 0.000 0.914 190 D N -1.698 118.467 120.400 -0.391 0.000 2.450 190 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 190 D C 1.275 177.484 176.300 -0.151 0.000 1.020 190 D CA -0.702 53.184 54.000 -0.189 0.000 1.010 190 D CB 1.333 42.077 40.800 -0.095 0.000 1.342 190 D HN 0.019 nan 8.370 nan 0.000 0.530 191 R N 0.740 121.193 120.500 -0.080 0.000 2.179 191 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 191 R C 1.385 177.667 176.300 -0.029 0.000 1.119 191 R CA 2.392 58.468 56.100 -0.041 0.000 0.915 191 R CB -0.585 29.707 30.300 -0.014 0.000 0.870 191 R HN 0.540 nan 8.270 nan 0.000 0.432 192 E N 0.513 120.706 120.200 -0.011 0.000 2.051 192 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 192 E C 1.837 178.453 176.600 0.027 0.000 0.991 192 E CA 1.487 57.896 56.400 0.015 0.000 0.799 192 E CB -0.370 29.346 29.700 0.026 0.000 0.748 192 E HN 0.416 nan 8.360 nan 0.000 0.449 193 D N 0.130 120.539 120.400 0.015 0.000 2.242 193 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 193 D C 0.176 176.532 176.300 0.094 0.000 1.012 193 D CA 0.967 55.015 54.000 0.079 0.000 0.875 193 D CB -0.062 40.723 40.800 -0.026 0.000 0.922 193 D HN 0.109 nan 8.370 nan 0.000 0.448 194 L N 1.020 122.232 121.223 -0.019 0.000 2.295 194 L HA 0.286 4.626 4.340 -0.000 0.000 0.288 194 L C 0.306 177.222 176.870 0.077 0.000 1.079 194 L CA -0.191 54.675 54.840 0.044 0.000 0.830 194 L CB 0.481 42.536 42.059 -0.006 0.000 1.200 194 L HN -0.163 nan 8.230 nan 0.000 0.438 195 A N 5.804 128.692 122.820 0.113 0.000 2.922 195 A HA 0.491 4.811 4.320 -0.000 0.000 0.298 195 A C -0.155 177.492 177.584 0.105 0.000 1.588 195 A CA -0.364 51.731 52.037 0.098 0.000 1.288 195 A CB -0.314 18.748 19.000 0.104 0.000 1.130 195 A HN 0.514 nan 8.150 nan 0.000 0.557 196 L N 3.520 124.797 121.223 0.090 0.000 2.309 196 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 196 L C -1.297 175.612 176.870 0.065 0.000 1.036 196 L CA -1.385 53.509 54.840 0.090 0.000 0.806 196 L CB 1.442 43.564 42.059 0.105 0.000 1.220 196 L HN 0.408 nan 8.230 nan 0.000 0.429 197 P HA 0.060 nan 4.420 nan 0.000 0.259 197 P C -0.511 176.800 177.300 0.018 0.000 1.480 197 P CA 0.293 63.408 63.100 0.026 0.000 0.842 197 P CB 0.155 31.858 31.700 0.005 0.000 1.513 198 V N 0.997 120.933 119.914 0.036 0.000 2.680 198 V HA 0.341 4.461 4.120 -0.000 0.000 0.309 198 V C 0.139 176.261 176.094 0.046 0.000 1.052 198 V CA -0.867 61.455 62.300 0.037 0.000 0.908 198 V CB 2.231 34.091 31.823 0.061 0.000 1.001 198 V HN 0.109 nan 8.190 nan 0.000 0.431 199 N N 3.157 121.880 118.700 0.038 0.000 2.424 199 N HA 0.196 4.936 4.740 -0.000 0.000 0.271 199 N C 0.934 176.484 175.510 0.067 0.000 0.985 199 N CA -0.439 52.638 53.050 0.044 0.000 0.921 199 N CB 1.977 40.479 38.487 0.026 0.000 1.149 199 N HN 0.791 nan 8.380 nan 0.000 0.492 200 E N 3.523 123.778 120.200 0.093 0.000 2.072 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 200 E C 0.869 177.538 176.600 0.116 0.000 0.982 200 E CA 0.893 57.377 56.400 0.140 0.000 0.803 200 E CB -0.259 29.541 29.700 0.167 0.000 0.755 200 E HN 0.579 nan 8.360 nan 0.000 0.453 201 Q N 1.078 120.929 119.800 0.086 0.000 2.082 201 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 201 Q C 2.579 178.616 176.000 0.062 0.000 1.002 201 Q CA 1.362 57.209 55.803 0.072 0.000 0.868 201 Q CB -0.661 28.109 28.738 0.052 0.000 0.931 201 Q HN 0.382 nan 8.270 nan 0.000 0.414 202 L N -0.180 121.068 121.223 0.041 0.000 1.944 202 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 202 L C 2.570 179.451 176.870 0.019 0.000 1.075 202 L CA 1.560 56.413 54.840 0.023 0.000 0.767 202 L CB -1.076 40.979 42.059 -0.008 0.000 0.890 202 L HN 0.101 nan 8.230 nan 0.000 0.434 203 V N 0.339 120.250 119.914 -0.005 0.000 2.250 203 V HA -0.388 3.732 4.120 -0.000 0.000 0.253 203 V C 2.352 178.383 176.094 -0.104 0.000 1.065 203 V CA 2.333 64.590 62.300 -0.073 0.000 1.039 203 V CB -0.537 31.292 31.823 0.009 0.000 0.647 203 V HN 0.338 nan 8.190 nan 0.000 0.446 204 I N -0.246 120.338 120.570 0.025 0.000 2.069 204 I HA -0.325 3.845 4.170 -0.000 0.000 0.237 204 I C 2.635 178.793 176.117 0.068 0.000 1.053 204 I CA 2.150 63.520 61.300 0.118 0.000 1.311 204 I CB -0.581 37.550 38.000 0.218 0.000 1.030 204 I HN 0.397 nan 8.210 nan 0.000 0.398 205 E N 0.102 120.343 120.200 0.069 0.000 2.233 205 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 205 E C 2.012 178.634 176.600 0.036 0.000 1.004 205 E CA 1.569 58.003 56.400 0.056 0.000 0.819 205 E CB -0.299 29.434 29.700 0.056 0.000 0.738 205 E HN 0.494 nan 8.360 nan 0.000 0.478 206 F N -0.043 119.821 119.950 -0.143 0.000 2.234 206 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 206 F C 1.366 177.061 175.800 -0.175 0.000 1.087 206 F CA 1.204 59.083 58.000 -0.202 0.000 1.340 206 F CB -0.051 38.711 39.000 -0.397 0.000 1.031 206 F HN -0.022 nan 8.300 nan 0.000 0.500 207 Y N -0.642 119.480 120.300 -0.297 0.000 2.470 207 Y HA 0.084 4.634 4.550 -0.000 0.000 0.284 207 Y C 1.847 177.640 175.900 -0.178 0.000 1.188 207 Y CA -0.150 57.724 58.100 -0.377 0.000 1.269 207 Y CB 0.058 38.149 38.460 -0.615 0.000 1.094 207 Y HN 0.011 nan 8.280 nan 0.000 0.518 208 S N -0.838 114.860 115.700 -0.002 0.000 2.497 208 S HA 0.066 4.536 4.470 -0.000 0.000 0.218 208 S C 1.097 175.678 174.600 -0.031 0.000 1.023 208 S CA -0.308 57.902 58.200 0.016 0.000 0.913 208 S CB 0.282 63.501 63.200 0.033 0.000 0.800 208 S HN 0.329 nan 8.310 nan 0.000 0.505 209 R N 0.000 120.449 120.500 -0.085 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 209 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535