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 1zte_1_D DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAHVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.457 176.600 -0.238 0.000 0.988 1 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 1 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 2 H N 1.256 120.311 119.070 -0.025 0.000 2.511 2 H HA 0.545 5.101 4.556 0.000 0.000 0.346 2 H C -0.365 174.915 175.328 -0.080 0.000 1.128 2 H CA -0.299 55.717 56.048 -0.053 0.000 1.342 2 H CB 1.806 31.465 29.762 -0.172 0.000 1.470 2 H HN 0.483 nan 8.280 nan 0.000 0.546 3 S N 1.423 117.166 115.700 0.071 0.000 2.570 3 S HA 0.177 4.646 4.470 -0.001 0.000 0.286 3 S C -0.570 174.045 174.600 0.024 0.000 1.099 3 S CA -0.804 57.408 58.200 0.020 0.000 0.913 3 S CB 2.216 65.434 63.200 0.030 0.000 1.085 3 S HN 0.395 nan 8.310 nan 0.000 0.480 4 L N 5.634 126.823 121.223 -0.056 0.000 2.500 4 L HA 0.349 4.688 4.340 -0.001 0.000 0.272 4 L C -2.033 174.841 176.870 0.006 0.000 1.149 4 L CA -0.970 53.789 54.840 -0.135 0.000 0.897 4 L CB -0.129 41.789 42.059 -0.234 0.000 1.178 4 L HN 0.353 nan 8.230 nan 0.000 0.473 5 P HA 0.116 nan 4.420 nan 0.000 0.272 5 P C -1.082 176.302 177.300 0.140 0.000 1.223 5 P CA -0.375 62.820 63.100 0.158 0.000 0.784 5 P CB 0.683 32.536 31.700 0.254 0.000 0.923 6 D N 1.149 121.567 120.400 0.030 0.000 2.341 6 D HA 0.196 4.835 4.640 -0.001 0.000 0.245 6 D C 0.415 176.555 176.300 -0.267 0.000 1.106 6 D CA -0.118 53.825 54.000 -0.094 0.000 0.905 6 D CB 0.618 41.357 40.800 -0.101 0.000 1.202 6 D HN 0.138 nan 8.370 nan 0.000 0.426 7 L N 3.169 124.041 121.223 -0.585 0.000 2.452 7 L HA 0.162 4.502 4.340 -0.001 0.000 0.267 7 L C -1.355 175.104 176.870 -0.685 0.000 1.188 7 L CA -1.023 53.320 54.840 -0.829 0.000 0.821 7 L CB 0.225 41.592 42.059 -1.153 0.000 1.102 7 L HN 0.284 nan 8.230 nan 0.000 0.470 8 P HA 0.085 nan 4.420 nan 0.000 0.253 8 P C -1.650 175.445 177.300 -0.343 0.000 1.260 8 P CA 0.491 63.331 63.100 -0.434 0.000 0.800 8 P CB 0.010 31.603 31.700 -0.179 0.000 1.162 9 Y N -4.716 115.496 120.300 -0.147 0.000 2.788 9 Y HA 0.554 5.104 4.550 -0.000 0.000 0.335 9 Y C -0.716 175.054 175.900 -0.217 0.000 1.287 9 Y CA -1.800 56.219 58.100 -0.134 0.000 1.068 9 Y CB -0.005 38.406 38.460 -0.082 0.000 1.340 9 Y HN -0.411 nan 8.280 nan 0.000 0.449 10 D N 0.034 120.466 120.400 0.053 0.000 2.329 10 D HA 0.117 4.756 4.640 -0.001 0.000 0.246 10 D C 0.499 176.819 176.300 0.033 0.000 1.111 10 D CA -0.129 53.819 54.000 -0.087 0.000 0.941 10 D CB 0.448 41.229 40.800 -0.031 0.000 1.169 10 D HN 0.603 nan 8.370 nan 0.000 0.441 11 Y N 0.396 120.716 120.300 0.033 0.000 2.298 11 Y HA -0.041 4.508 4.550 -0.001 0.000 0.287 11 Y C 2.317 178.260 175.900 0.072 0.000 1.164 11 Y CA 1.362 59.490 58.100 0.046 0.000 1.229 11 Y CB -0.364 38.112 38.460 0.026 0.000 0.977 11 Y HN 0.487 nan 8.280 nan 0.000 0.538 12 G N -1.668 107.252 108.800 0.200 0.000 3.233 12 G HA2 0.263 4.223 3.960 -0.001 0.000 0.234 12 G HA3 0.263 4.223 3.960 -0.001 0.000 0.234 12 G C 1.610 176.560 174.900 0.083 0.000 1.137 12 G CA 0.404 45.581 45.100 0.128 0.000 0.763 12 G HN 0.377 nan 8.290 nan 0.000 0.549 13 A N 0.403 123.273 122.820 0.084 0.000 2.121 13 A HA 0.203 4.522 4.320 -0.001 0.000 0.218 13 A C 1.949 179.506 177.584 -0.045 0.000 1.154 13 A CA 0.568 52.615 52.037 0.018 0.000 0.679 13 A CB -0.140 18.880 19.000 0.035 0.000 0.795 13 A HN 0.377 nan 8.150 nan 0.000 0.458 14 L N -0.158 121.049 121.223 -0.027 0.000 2.607 14 L HA 0.119 4.459 4.340 -0.001 0.000 0.228 14 L C 0.109 177.033 176.870 0.090 0.000 1.123 14 L CA -0.344 54.497 54.840 0.001 0.000 0.890 14 L CB -0.203 41.848 42.059 -0.013 0.000 1.103 14 L HN 0.253 nan 8.230 nan 0.000 0.468 15 E N 2.311 122.539 120.200 0.046 0.000 2.415 15 E HA 0.009 4.358 4.350 -0.001 0.000 0.262 15 E C -1.455 175.080 176.600 -0.109 0.000 1.038 15 E CA -0.818 55.579 56.400 -0.005 0.000 0.921 15 E CB 0.788 30.488 29.700 -0.000 0.000 0.950 15 E HN 0.058 nan 8.360 nan 0.000 0.438 16 P HA 0.050 nan 4.420 nan 0.000 0.262 16 P C 0.573 177.782 177.300 -0.151 0.000 1.304 16 P CA 0.351 63.331 63.100 -0.201 0.000 0.859 16 P CB 0.327 31.907 31.700 -0.199 0.000 1.310 17 H N 0.861 120.003 119.070 0.121 0.000 2.326 17 H HA 0.108 4.663 4.556 -0.001 0.000 0.301 17 H C 0.997 176.499 175.328 0.291 0.000 1.081 17 H CA 0.983 57.147 56.048 0.193 0.000 1.334 17 H CB 0.117 29.949 29.762 0.117 0.000 1.385 17 H HN 0.226 nan 8.280 nan 0.000 0.504 18 I N 2.793 123.556 120.570 0.322 0.000 2.468 18 I HA 0.048 4.218 4.170 -0.001 0.000 0.284 18 I C -0.286 175.955 176.117 0.207 0.000 1.038 18 I CA -0.985 60.512 61.300 0.329 0.000 1.083 18 I CB 1.635 39.844 38.000 0.347 0.000 1.223 18 I HN 0.122 nan 8.210 nan 0.000 0.443 19 N N 5.107 123.900 118.700 0.156 0.000 2.371 19 N HA 0.159 4.899 4.740 -0.001 0.000 0.243 19 N C 1.031 176.610 175.510 0.115 0.000 1.287 19 N CA 0.133 53.239 53.050 0.094 0.000 0.911 19 N CB 0.866 39.374 38.487 0.036 0.000 1.142 19 N HN 0.635 nan 8.380 nan 0.000 0.451 20 A N 0.010 122.884 122.820 0.090 0.000 1.933 20 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 20 A C 2.086 179.701 177.584 0.052 0.000 1.175 20 A CA 1.663 53.761 52.037 0.102 0.000 0.628 20 A CB -1.020 18.035 19.000 0.092 0.000 0.814 20 A HN 0.876 nan 8.150 nan 0.000 0.444 21 Q N -0.479 119.341 119.800 0.034 0.000 2.119 21 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 21 Q C 1.962 177.978 176.000 0.025 0.000 0.972 21 Q CA 1.467 57.272 55.803 0.003 0.000 0.847 21 Q CB -0.209 28.535 28.738 0.009 0.000 0.903 21 Q HN 0.743 nan 8.270 nan 0.000 0.433 22 I N 0.208 120.830 120.570 0.087 0.000 2.142 22 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 22 I C 2.326 178.580 176.117 0.228 0.000 1.078 22 I CA 0.811 62.203 61.300 0.154 0.000 1.343 22 I CB -0.269 37.847 38.000 0.194 0.000 1.046 22 I HN 0.326 nan 8.210 nan 0.000 0.405 23 M N -0.001 119.736 119.600 0.227 0.000 2.108 23 M HA -0.282 4.197 4.480 -0.001 0.000 0.261 23 M C 2.316 178.625 176.300 0.016 0.000 1.066 23 M CA 1.829 57.286 55.300 0.261 0.000 1.107 23 M CB -1.338 31.447 32.600 0.308 0.000 1.356 23 M HN 0.335 nan 8.290 nan 0.000 0.406 24 Q N 0.279 119.858 119.800 -0.368 0.000 2.046 24 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 24 Q C 2.149 177.951 176.000 -0.331 0.000 0.975 24 Q CA 1.243 56.472 55.803 -0.957 0.000 0.836 24 Q CB 0.020 28.237 28.738 -0.869 0.000 0.896 24 Q HN 0.483 nan 8.270 nan 0.000 0.428 25 L N -0.747 120.419 121.223 -0.095 0.000 2.027 25 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 25 L C 2.511 179.508 176.870 0.212 0.000 1.074 25 L CA 1.660 56.510 54.840 0.016 0.000 0.745 25 L CB -0.688 41.408 42.059 0.062 0.000 0.898 25 L HN 0.444 nan 8.230 nan 0.000 0.433 26 H N -1.478 117.742 119.070 0.251 0.000 2.319 26 H HA -0.286 4.269 4.556 -0.001 0.000 0.297 26 H C 2.416 178.029 175.328 0.475 0.000 1.097 26 H CA 1.948 58.248 56.048 0.419 0.000 1.285 26 H CB 0.253 30.375 29.762 0.601 0.000 1.368 26 H HN 0.343 nan 8.280 nan 0.000 0.495 27 H N -0.315 118.945 119.070 0.317 0.000 2.294 27 H HA -0.054 4.501 4.556 -0.001 0.000 0.306 27 H C 2.531 177.932 175.328 0.123 0.000 1.065 27 H CA 2.047 58.192 56.048 0.161 0.000 1.343 27 H CB -0.357 29.323 29.762 -0.136 0.000 1.396 27 H HN 0.283 nan 8.280 nan 0.000 0.506 28 S N -0.586 115.057 115.700 -0.095 0.000 2.453 28 S HA 0.006 4.475 4.470 -0.001 0.000 0.231 28 S C 1.552 176.056 174.600 -0.161 0.000 1.005 28 S CA 0.517 58.606 58.200 -0.185 0.000 0.949 28 S CB 0.146 63.298 63.200 -0.081 0.000 0.774 28 S HN 0.236 nan 8.310 nan 0.000 0.510 29 K N 0.572 120.886 120.400 -0.143 0.000 2.313 29 K HA 0.282 4.602 4.320 -0.001 0.000 0.215 29 K C 2.107 178.522 176.600 -0.308 0.000 1.109 29 K CA 0.794 56.933 56.287 -0.247 0.000 0.895 29 K CB -1.108 31.186 32.500 -0.343 0.000 1.234 29 K HN 0.398 nan 8.250 nan 0.000 0.463 30 H N 0.550 119.511 119.070 -0.181 0.000 2.270 30 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 30 H C 2.226 177.332 175.328 -0.371 0.000 1.077 30 H CA 1.755 57.593 56.048 -0.350 0.000 1.294 30 H CB -0.207 29.290 29.762 -0.442 0.000 1.371 30 H HN 0.266 nan 8.280 nan 0.000 0.491 31 H N 1.074 120.073 119.070 -0.118 0.000 2.357 31 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 31 H C 2.215 177.519 175.328 -0.040 0.000 1.082 31 H CA 1.389 57.419 56.048 -0.029 0.000 1.342 31 H CB -0.319 29.613 29.762 0.284 0.000 1.389 31 H HN 0.341 nan 8.280 nan 0.000 0.511 32 A N 0.896 123.704 122.820 -0.020 0.000 1.908 32 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 32 A C 2.738 180.273 177.584 -0.082 0.000 1.181 32 A CA 2.215 54.183 52.037 -0.115 0.000 0.627 32 A CB -1.207 17.694 19.000 -0.166 0.000 0.818 32 A HN 0.552 nan 8.150 nan 0.000 0.445 33 A N -1.272 121.466 122.820 -0.137 0.000 1.933 33 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 33 A C 2.030 179.574 177.584 -0.068 0.000 1.175 33 A CA 1.623 53.579 52.037 -0.135 0.000 0.628 33 A CB -0.873 18.001 19.000 -0.211 0.000 0.814 33 A HN 0.648 nan 8.150 nan 0.000 0.444 34 H N -0.452 118.612 119.070 -0.009 0.000 2.353 34 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 34 H C 2.344 177.657 175.328 -0.024 0.000 1.090 34 H CA 1.731 57.766 56.048 -0.021 0.000 1.327 34 H CB -0.715 29.027 29.762 -0.032 0.000 1.383 34 H HN 0.281 nan 8.280 nan 0.000 0.508 35 V N 1.935 121.907 119.914 0.096 0.000 2.261 35 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 35 V C 2.158 178.227 176.094 -0.043 0.000 1.047 35 V CA 1.879 64.129 62.300 -0.083 0.000 1.015 35 V CB -0.364 31.376 31.823 -0.138 0.000 0.642 35 V HN 0.444 nan 8.190 nan 0.000 0.446 36 N N 0.852 119.540 118.700 -0.020 0.000 2.069 36 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 36 N C 1.647 177.169 175.510 0.021 0.000 1.031 36 N CA 1.946 54.993 53.050 -0.006 0.000 0.852 36 N CB -0.744 37.733 38.487 -0.017 0.000 1.018 36 N HN 0.634 nan 8.380 nan 0.000 0.423 37 N N 0.355 119.079 118.700 0.040 0.000 2.244 37 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 37 N C 1.687 177.241 175.510 0.073 0.000 1.016 37 N CA 0.281 53.374 53.050 0.072 0.000 0.866 37 N CB -0.071 38.486 38.487 0.116 0.000 0.980 37 N HN 0.065 nan 8.380 nan 0.000 0.430 38 L N 1.571 122.822 121.223 0.047 0.000 2.017 38 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 38 L C 1.533 178.441 176.870 0.063 0.000 1.073 38 L CA 1.712 56.562 54.840 0.017 0.000 0.745 38 L CB -0.691 41.304 42.059 -0.107 0.000 0.894 38 L HN 0.134 nan 8.230 nan 0.000 0.432 39 N N -0.345 118.402 118.700 0.078 0.000 2.120 39 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 39 N C 1.898 177.458 175.510 0.084 0.000 1.024 39 N CA 1.794 54.909 53.050 0.109 0.000 0.852 39 N CB -0.498 38.034 38.487 0.075 0.000 1.003 39 N HN 0.318 nan 8.380 nan 0.000 0.424 40 V N 1.216 121.170 119.914 0.068 0.000 2.295 40 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 40 V C 2.274 178.418 176.094 0.083 0.000 1.049 40 V CA 1.848 64.186 62.300 0.065 0.000 1.024 40 V CB -1.039 30.817 31.823 0.056 0.000 0.648 40 V HN 0.337 nan 8.190 nan 0.000 0.447 41 T N -0.527 114.084 114.554 0.095 0.000 2.684 41 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 41 T C 1.840 176.630 174.700 0.149 0.000 1.036 41 T CA 1.796 63.968 62.100 0.120 0.000 1.148 41 T CB -0.275 68.665 68.868 0.120 0.000 0.863 41 T HN 0.567 nan 8.240 nan 0.000 0.436 42 E N 0.524 120.803 120.200 0.132 0.000 2.077 42 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 42 E C 2.340 179.030 176.600 0.150 0.000 0.989 42 E CA 1.088 57.575 56.400 0.145 0.000 0.800 42 E CB -0.110 29.675 29.700 0.142 0.000 0.746 42 E HN 0.595 nan 8.360 nan 0.000 0.452 43 E N 0.724 120.991 120.200 0.112 0.000 2.077 43 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 43 E C 1.807 178.461 176.600 0.090 0.000 0.989 43 E CA 1.026 57.478 56.400 0.087 0.000 0.800 43 E CB 0.237 29.974 29.700 0.062 0.000 0.746 43 E HN -0.047 nan 8.360 nan 0.000 0.452 44 K N -0.146 120.312 120.400 0.097 0.000 2.148 44 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 44 K C 1.922 178.568 176.600 0.076 0.000 1.050 44 K CA 0.988 57.319 56.287 0.073 0.000 0.942 44 K CB -0.571 31.971 32.500 0.070 0.000 0.724 44 K HN 0.343 nan 8.250 nan 0.000 0.446 45 Y N 1.793 122.114 120.300 0.035 0.000 2.220 45 Y HA -0.240 4.309 4.550 -0.002 0.000 0.291 45 Y C 2.728 178.645 175.900 0.028 0.000 1.129 45 Y CA 1.588 59.708 58.100 0.033 0.000 1.161 45 Y CB 0.086 38.570 38.460 0.040 0.000 0.997 45 Y HN 0.060 nan 8.280 nan 0.000 0.522 46 Q N 1.033 120.960 119.800 0.212 0.000 2.096 46 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 46 Q C 1.758 177.789 176.000 0.051 0.000 0.982 46 Q CA 2.310 58.194 55.803 0.134 0.000 0.850 46 Q CB -0.254 28.545 28.738 0.102 0.000 0.901 46 Q HN 0.610 nan 8.270 nan 0.000 0.422 47 E N -0.503 119.713 120.200 0.026 0.000 2.072 47 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 47 E C 1.904 178.479 176.600 -0.042 0.000 0.985 47 E CA 0.926 57.325 56.400 -0.003 0.000 0.801 47 E CB -0.241 29.459 29.700 -0.000 0.000 0.750 47 E HN 0.477 nan 8.360 nan 0.000 0.452 48 A N 1.384 124.144 122.820 -0.099 0.000 1.930 48 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 48 A C 2.169 179.656 177.584 -0.163 0.000 1.175 48 A CA 0.842 52.780 52.037 -0.166 0.000 0.627 48 A CB -0.444 18.376 19.000 -0.300 0.000 0.815 48 A HN 0.173 nan 8.150 nan 0.000 0.443 49 L N -0.131 120.998 121.223 -0.156 0.000 2.017 49 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 49 L C 2.721 179.581 176.870 -0.016 0.000 1.073 49 L CA 2.127 56.932 54.840 -0.059 0.000 0.745 49 L CB -0.866 41.237 42.059 0.072 0.000 0.894 49 L HN 0.347 nan 8.230 nan 0.000 0.432 50 A N -0.832 121.985 122.820 -0.005 0.000 1.978 50 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 50 A C 2.178 179.757 177.584 -0.009 0.000 1.170 50 A CA 1.920 53.958 52.037 0.002 0.000 0.636 50 A CB -0.495 18.509 19.000 0.007 0.000 0.810 50 A HN 0.543 nan 8.150 nan 0.000 0.448 51 K N -1.390 118.996 120.400 -0.023 0.000 2.444 51 K HA 0.251 4.571 4.320 -0.001 0.000 0.193 51 K C 0.982 177.566 176.600 -0.026 0.000 1.024 51 K CA 0.405 56.678 56.287 -0.023 0.000 1.077 51 K CB -0.001 32.481 32.500 -0.029 0.000 0.833 51 K HN 0.599 nan 8.250 nan 0.000 0.517 52 G N 2.868 111.649 108.800 -0.030 0.000 2.225 52 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.267 52 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.267 52 G C -0.456 174.421 174.900 -0.038 0.000 1.024 52 G CA 0.408 45.492 45.100 -0.027 0.000 0.784 52 G HN 0.391 nan 8.290 nan 0.000 0.507 53 D N 0.322 120.687 120.400 -0.060 0.000 2.453 53 D HA 0.399 5.038 4.640 -0.001 0.000 0.223 53 D C 1.630 177.882 176.300 -0.081 0.000 1.183 53 D CA -0.089 53.873 54.000 -0.063 0.000 0.933 53 D CB 0.801 41.559 40.800 -0.070 0.000 1.038 53 D HN 0.042 nan 8.370 nan 0.000 0.513 54 V N 3.241 123.125 119.914 -0.051 0.000 2.427 54 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 54 V C 2.465 178.536 176.094 -0.038 0.000 1.051 54 V CA 1.612 63.888 62.300 -0.041 0.000 1.048 54 V CB -0.632 31.183 31.823 -0.013 0.000 0.666 54 V HN 0.522 nan 8.190 nan 0.000 0.456 55 T N 0.611 115.147 114.554 -0.031 0.000 2.746 55 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 55 T C 2.072 176.753 174.700 -0.032 0.000 1.039 55 T CA 1.743 63.830 62.100 -0.021 0.000 1.142 55 T CB -0.390 68.469 68.868 -0.016 0.000 0.866 55 T HN 0.578 nan 8.240 nan 0.000 0.444 56 A N 1.082 123.866 122.820 -0.060 0.000 1.930 56 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 56 A C 2.257 179.765 177.584 -0.126 0.000 1.175 56 A CA 1.429 53.418 52.037 -0.079 0.000 0.627 56 A CB -0.551 18.392 19.000 -0.096 0.000 0.815 56 A HN 0.548 nan 8.150 nan 0.000 0.443 57 Q N -0.586 119.092 119.800 -0.202 0.000 2.079 57 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 57 Q C 1.985 178.007 176.000 0.036 0.000 0.974 57 Q CA 1.282 56.904 55.803 -0.302 0.000 0.840 57 Q CB -0.250 28.298 28.738 -0.317 0.000 0.898 57 Q HN 0.588 nan 8.270 nan 0.000 0.430 58 I N 0.769 121.358 120.570 0.032 0.000 2.179 58 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 58 I C 2.333 178.490 176.117 0.067 0.000 1.088 58 I CA 1.357 62.697 61.300 0.067 0.000 1.357 58 I CB -1.507 36.516 38.000 0.038 0.000 1.051 58 I HN 0.133 nan 8.210 nan 0.000 0.409 59 A N 0.583 123.427 122.820 0.040 0.000 2.019 59 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 59 A C 2.304 179.928 177.584 0.068 0.000 1.164 59 A CA 1.151 53.214 52.037 0.042 0.000 0.644 59 A CB -0.717 18.296 19.000 0.021 0.000 0.805 59 A HN 0.448 nan 8.150 nan 0.000 0.449 60 L N -0.861 120.419 121.223 0.096 0.000 2.492 60 L HA -0.087 4.253 4.340 -0.001 0.000 0.223 60 L C 2.504 179.479 176.870 0.177 0.000 1.132 60 L CA 0.290 55.218 54.840 0.147 0.000 0.850 60 L CB -0.362 41.818 42.059 0.202 0.000 0.966 60 L HN 0.468 nan 8.230 nan 0.000 0.454 61 Q N 0.376 120.275 119.800 0.165 0.000 2.096 61 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 61 Q C -0.382 175.688 176.000 0.116 0.000 0.982 61 Q CA 1.617 57.502 55.803 0.137 0.000 0.850 61 Q CB -1.055 27.752 28.738 0.115 0.000 0.901 61 Q HN 0.441 nan 8.270 nan 0.000 0.422 62 P HA -0.168 nan 4.420 nan 0.000 0.215 62 P C 0.892 178.291 177.300 0.164 0.000 1.157 62 P CA 1.896 65.062 63.100 0.110 0.000 0.868 62 P CB -0.090 31.651 31.700 0.068 0.000 0.788 63 A N -0.457 122.457 122.820 0.157 0.000 1.930 63 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 63 A C 2.120 179.823 177.584 0.199 0.000 1.175 63 A CA 1.057 53.217 52.037 0.205 0.000 0.627 63 A CB -1.561 17.535 19.000 0.161 0.000 0.815 63 A HN 0.121 nan 8.150 nan 0.000 0.443 64 L N -0.108 121.201 121.223 0.143 0.000 2.027 64 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 64 L C 2.233 179.144 176.870 0.068 0.000 1.074 64 L CA 2.591 57.482 54.840 0.085 0.000 0.745 64 L CB -0.878 41.205 42.059 0.041 0.000 0.898 64 L HN 0.530 nan 8.230 nan 0.000 0.433 65 K N -0.991 119.467 120.400 0.096 0.000 2.057 65 K HA -0.248 4.071 4.320 -0.001 0.000 0.206 65 K C 2.236 178.912 176.600 0.127 0.000 1.050 65 K CA 1.627 57.965 56.287 0.085 0.000 0.935 65 K CB -0.363 32.197 32.500 0.100 0.000 0.715 65 K HN 0.237 nan 8.250 nan 0.000 0.439 66 F N 1.511 121.494 119.950 0.055 0.000 2.075 66 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 66 F C 1.565 177.371 175.800 0.011 0.000 1.113 66 F CA 2.096 60.147 58.000 0.085 0.000 1.218 66 F CB -0.100 38.993 39.000 0.154 0.000 0.984 66 F HN 0.146 nan 8.300 nan 0.000 0.472 67 N N -0.476 118.236 118.700 0.020 0.000 2.290 67 N HA 0.000 4.740 4.740 -0.001 0.000 0.179 67 N C 1.969 177.400 175.510 -0.131 0.000 1.016 67 N CA 0.777 53.782 53.050 -0.074 0.000 0.871 67 N CB -0.462 38.117 38.487 0.154 0.000 0.987 67 N HN 0.382 nan 8.380 nan 0.000 0.431 68 G N 0.282 109.037 108.800 -0.075 0.000 2.402 68 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 68 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 68 G C 1.528 176.349 174.900 -0.131 0.000 1.162 68 G CA 0.857 45.901 45.100 -0.092 0.000 0.777 68 G HN 0.368 nan 8.290 nan 0.000 0.539 69 G N 0.816 109.517 108.800 -0.165 0.000 2.418 69 G HA2 0.068 4.027 3.960 -0.001 0.000 0.217 69 G HA3 0.068 4.027 3.960 -0.001 0.000 0.217 69 G C 1.792 176.488 174.900 -0.339 0.000 1.158 69 G CA 1.323 46.292 45.100 -0.218 0.000 0.771 69 G HN 0.572 nan 8.290 nan 0.000 0.545 70 G N -0.059 108.426 108.800 -0.525 0.000 2.442 70 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 70 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 70 G C 1.622 176.341 174.900 -0.301 0.000 1.141 70 G CA 1.452 46.104 45.100 -0.747 0.000 0.763 70 G HN 0.558 nan 8.290 nan 0.000 0.554 71 H N 0.649 119.548 119.070 -0.284 0.000 2.326 71 H HA 0.028 4.584 4.556 -0.001 0.000 0.301 71 H C 2.488 177.753 175.328 -0.104 0.000 1.081 71 H CA 1.016 57.029 56.048 -0.059 0.000 1.334 71 H CB -0.138 29.616 29.762 -0.012 0.000 1.385 71 H HN 0.190 nan 8.280 nan 0.000 0.504 72 I N 0.965 121.366 120.570 -0.283 0.000 2.099 72 I HA -0.282 3.888 4.170 -0.001 0.000 0.239 72 I C 1.897 177.794 176.117 -0.367 0.000 1.066 72 I CA 1.194 62.289 61.300 -0.342 0.000 1.324 72 I CB -1.235 36.591 38.000 -0.290 0.000 1.037 72 I HN 0.368 nan 8.210 nan 0.000 0.401 73 N N 0.647 119.061 118.700 -0.478 0.000 2.043 73 N HA -0.211 4.529 4.740 -0.001 0.000 0.193 73 N C 1.886 176.959 175.510 -0.728 0.000 1.037 73 N CA 1.640 54.235 53.050 -0.758 0.000 0.851 73 N CB -0.826 36.825 38.487 -1.394 0.000 1.027 73 N HN 0.508 nan 8.380 nan 0.000 0.422 74 H N 0.221 118.948 119.070 -0.570 0.000 2.389 74 H HA 0.128 4.683 4.556 -0.001 0.000 0.299 74 H C 2.206 177.070 175.328 -0.773 0.000 1.081 74 H CA 1.345 56.959 56.048 -0.724 0.000 1.345 74 H CB -0.110 29.113 29.762 -0.897 0.000 1.393 74 H HN 0.117 nan 8.280 nan 0.000 0.520 75 S N 0.048 115.608 115.700 -0.233 0.000 2.370 75 S HA -0.128 4.342 4.470 -0.001 0.000 0.226 75 S C 1.966 176.564 174.600 -0.003 0.000 1.033 75 S CA 1.254 59.495 58.200 0.069 0.000 1.011 75 S CB -0.154 63.047 63.200 0.001 0.000 0.852 75 S HN 0.182 nan 8.310 nan 0.000 0.457 76 I N 0.693 121.222 120.570 -0.069 0.000 2.252 76 I HA -0.052 4.118 4.170 -0.001 0.000 0.245 76 I C 1.876 178.045 176.117 0.086 0.000 1.102 76 I CA 0.710 62.032 61.300 0.037 0.000 1.385 76 I CB -0.774 37.281 38.000 0.092 0.000 1.064 76 I HN 0.188 nan 8.210 nan 0.000 0.414 77 F N 0.480 120.300 119.950 -0.217 0.000 2.091 77 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 77 F C 2.170 177.954 175.800 -0.027 0.000 1.103 77 F CA 1.526 59.404 58.000 -0.204 0.000 1.228 77 F CB -0.865 37.916 39.000 -0.365 0.000 0.984 77 F HN 0.122 nan 8.300 nan 0.000 0.477 78 W N 0.065 121.438 121.300 0.121 0.000 2.342 78 W HA -0.234 4.425 4.660 -0.002 0.000 0.297 78 W C 2.663 179.213 176.519 0.052 0.000 1.213 78 W CA 1.237 58.606 57.345 0.041 0.000 1.251 78 W CB -1.218 28.278 29.460 0.060 0.000 1.136 78 W HN 0.110 nan 8.180 nan 0.000 0.526 79 T N -2.728 111.972 114.554 0.245 0.000 2.995 79 T HA -0.075 4.274 4.350 -0.001 0.000 0.269 79 T C 1.150 175.906 174.700 0.094 0.000 1.091 79 T CA 1.247 63.445 62.100 0.163 0.000 1.128 79 T CB -0.714 68.229 68.868 0.125 0.000 0.891 79 T HN 0.265 nan 8.240 nan 0.000 0.492 80 N N 0.395 119.115 118.700 0.032 0.000 2.494 80 N HA 0.215 4.954 4.740 -0.001 0.000 0.182 80 N C -0.120 175.293 175.510 -0.161 0.000 1.076 80 N CA 0.122 53.134 53.050 -0.062 0.000 0.908 80 N CB -0.022 38.435 38.487 -0.049 0.000 0.967 80 N HN 0.435 nan 8.380 nan 0.000 0.449 81 L N -0.695 120.459 121.223 -0.115 0.000 2.319 81 L HA 0.575 4.914 4.340 -0.001 0.000 0.267 81 L C -0.232 176.565 176.870 -0.121 0.000 1.011 81 L CA -0.750 53.981 54.840 -0.182 0.000 0.818 81 L CB 2.012 43.913 42.059 -0.262 0.000 1.316 81 L HN -0.221 nan 8.230 nan 0.000 0.432 82 S N 0.185 115.737 115.700 -0.247 0.000 2.542 82 S HA 0.438 4.907 4.470 -0.001 0.000 0.276 82 S C -2.456 172.001 174.600 -0.239 0.000 1.148 82 S CA -0.825 57.236 58.200 -0.231 0.000 0.886 82 S CB 2.068 65.242 63.200 -0.043 0.000 1.109 82 S HN 0.440 nan 8.310 nan 0.000 0.458 83 P HA 0.043 nan 4.420 nan 0.000 0.229 83 P C 0.151 177.430 177.300 -0.034 0.000 1.160 83 P CA 0.774 63.802 63.100 -0.119 0.000 0.777 83 P CB -0.369 31.280 31.700 -0.086 0.000 0.814 84 N N -0.291 118.396 118.700 -0.022 0.000 2.273 84 N HA 0.173 4.913 4.740 -0.001 0.000 0.231 84 N C 1.018 176.542 175.510 0.022 0.000 1.134 84 N CA -0.446 52.612 53.050 0.014 0.000 0.856 84 N CB 0.502 39.006 38.487 0.028 0.000 1.068 84 N HN 0.111 nan 8.380 nan 0.000 0.510 85 G N -0.322 108.476 108.800 -0.004 0.000 2.641 85 G HA2 0.691 4.650 3.960 -0.001 0.000 0.239 85 G HA3 0.691 4.650 3.960 -0.001 0.000 0.239 85 G C 0.317 175.252 174.900 0.058 0.000 1.402 85 G CA 0.073 45.180 45.100 0.012 0.000 1.046 85 G HN 0.271 nan 8.290 nan 0.000 0.565 86 G N -2.784 106.082 108.800 0.109 0.000 2.631 86 G HA2 0.508 4.467 3.960 -0.001 0.000 0.504 86 G HA3 0.508 4.467 3.960 -0.001 0.000 0.504 86 G C 0.826 175.912 174.900 0.311 0.000 1.306 86 G CA 0.444 45.657 45.100 0.188 0.000 0.897 86 G HN 2.754 nan 8.290 nan 0.000 0.520 87 G N -0.906 108.034 108.800 0.234 0.000 2.562 87 G HA2 0.192 4.152 3.960 -0.001 0.000 0.250 87 G HA3 0.192 4.152 3.960 -0.001 0.000 0.250 87 G C -0.097 174.794 174.900 -0.015 0.000 1.269 87 G CA 1.109 46.270 45.100 0.103 0.000 0.919 87 G HN 1.691 nan 8.290 nan 0.000 0.574 88 E N 1.079 121.043 120.200 -0.394 0.000 2.336 88 E HA 0.573 4.922 4.350 -0.001 0.000 0.267 88 E C -2.405 173.617 176.600 -0.963 0.000 0.906 88 E CA -1.695 54.044 56.400 -1.102 0.000 0.781 88 E CB 2.742 31.671 29.700 -1.285 0.000 1.261 88 E HN 0.498 nan 8.360 nan 0.000 0.436 89 P HA 0.252 nan 4.420 nan 0.000 0.277 89 P C -0.834 176.202 177.300 -0.439 0.000 1.271 89 P CA -0.473 62.221 63.100 -0.676 0.000 0.795 89 P CB 0.980 32.256 31.700 -0.707 0.000 1.101 90 K N -1.165 119.094 120.400 -0.235 0.000 2.469 90 K HA 0.606 4.926 4.320 -0.001 0.000 0.268 90 K C 0.462 176.994 176.600 -0.114 0.000 1.027 90 K CA -0.075 56.107 56.287 -0.174 0.000 0.893 90 K CB 1.134 33.559 32.500 -0.125 0.000 1.460 90 K HN 0.889 nan 8.250 nan 0.000 0.449 91 G N 1.052 109.800 108.800 -0.086 0.000 2.539 91 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.256 91 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.256 91 G C 0.747 175.614 174.900 -0.055 0.000 1.233 91 G CA 0.586 45.657 45.100 -0.049 0.000 0.936 91 G HN 0.594 nan 8.290 nan 0.000 0.571 92 E N -0.327 119.867 120.200 -0.010 0.000 2.118 92 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 92 E C 2.631 179.135 176.600 -0.159 0.000 0.992 92 E CA 1.166 57.575 56.400 0.015 0.000 0.804 92 E CB -0.047 29.758 29.700 0.174 0.000 0.741 92 E HN 0.395 nan 8.360 nan 0.000 0.458 93 L N 0.791 121.839 121.223 -0.292 0.000 2.017 93 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 93 L C 2.479 179.133 176.870 -0.361 0.000 1.073 93 L CA 0.873 55.360 54.840 -0.588 0.000 0.745 93 L CB -0.161 41.678 42.059 -0.366 0.000 0.894 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 L N 0.077 121.145 121.223 -0.258 0.000 2.079 94 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 94 L C 2.485 179.269 176.870 -0.144 0.000 1.081 94 L CA 1.772 56.476 54.840 -0.226 0.000 0.752 94 L CB -0.661 41.260 42.059 -0.231 0.000 0.896 94 L HN 0.236 nan 8.230 nan 0.000 0.433 95 E N 0.004 120.133 120.200 -0.118 0.000 2.106 95 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 95 E C 2.248 178.816 176.600 -0.054 0.000 0.984 95 E CA 1.228 57.590 56.400 -0.064 0.000 0.806 95 E CB -0.556 29.123 29.700 -0.035 0.000 0.750 95 E HN 0.630 nan 8.360 nan 0.000 0.458 96 A N 1.264 124.029 122.820 -0.091 0.000 1.902 96 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 96 A C 2.350 179.905 177.584 -0.050 0.000 1.181 96 A CA 1.040 53.047 52.037 -0.049 0.000 0.623 96 A CB -0.642 18.297 19.000 -0.103 0.000 0.818 96 A HN 0.168 nan 8.150 nan 0.000 0.443 97 I N -0.434 120.101 120.570 -0.058 0.000 2.179 97 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 97 I C 2.501 178.686 176.117 0.113 0.000 1.088 97 I CA 1.759 63.102 61.300 0.072 0.000 1.357 97 I CB -0.296 37.677 38.000 -0.045 0.000 1.051 97 I HN 0.321 nan 8.210 nan 0.000 0.409 98 K N 0.261 120.686 120.400 0.042 0.000 2.026 98 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 98 K C 2.279 178.880 176.600 0.002 0.000 1.048 98 K CA 1.272 57.584 56.287 0.042 0.000 0.929 98 K CB -0.302 32.205 32.500 0.012 0.000 0.713 98 K HN 0.236 nan 8.250 nan 0.000 0.439 99 R N 1.153 121.635 120.500 -0.030 0.000 2.091 99 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 99 R C 1.054 177.275 176.300 -0.131 0.000 1.136 99 R CA 2.069 58.138 56.100 -0.053 0.000 0.959 99 R CB -0.033 30.250 30.300 -0.029 0.000 0.856 99 R HN 0.172 nan 8.270 nan 0.000 0.437 100 D N -1.156 119.092 120.400 -0.254 0.000 2.271 100 D HA -0.028 4.612 4.640 -0.001 0.000 0.206 100 D C 0.828 176.659 176.300 -0.783 0.000 0.967 100 D CA 0.922 54.571 54.000 -0.585 0.000 0.867 100 D CB 0.205 40.495 40.800 -0.850 0.000 0.960 100 D HN 0.294 nan 8.370 nan 0.000 0.509 101 F N -1.056 118.899 119.950 0.009 0.000 2.746 101 F HA 0.340 4.866 4.527 -0.001 0.000 0.320 101 F C 1.839 177.652 175.800 0.021 0.000 1.097 101 F CA 0.006 58.026 58.000 0.033 0.000 1.195 101 F CB 1.319 40.384 39.000 0.108 0.000 1.056 101 F HN 0.016 nan 8.300 nan 0.000 0.562 102 G N 0.873 109.738 108.800 0.108 0.000 2.812 102 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 102 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 102 G C 0.300 175.247 174.900 0.079 0.000 1.275 102 G CA 0.194 45.338 45.100 0.072 0.000 0.769 102 G HN 0.768 nan 8.290 nan 0.000 0.527 103 S N -1.290 114.482 115.700 0.121 0.000 2.615 103 S HA 0.646 5.116 4.470 -0.001 0.000 0.269 103 S C 0.302 174.999 174.600 0.162 0.000 1.161 103 S CA 0.388 58.655 58.200 0.110 0.000 0.817 103 S CB 1.233 64.472 63.200 0.066 0.000 1.131 103 S HN 1.297 nan 8.310 nan 0.000 0.467 104 F N 1.686 121.640 119.950 0.006 0.000 2.134 104 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 104 F C 1.657 177.463 175.800 0.010 0.000 1.097 104 F CA 2.186 60.193 58.000 0.012 0.000 1.264 104 F CB -0.470 38.468 39.000 -0.104 0.000 1.001 104 F HN 0.685 nan 8.300 nan 0.000 0.479 105 D N 0.320 120.680 120.400 -0.068 0.000 2.144 105 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 105 D C 2.195 178.339 176.300 -0.260 0.000 0.984 105 D CA 1.302 55.162 54.000 -0.233 0.000 0.834 105 D CB -0.271 40.470 40.800 -0.098 0.000 0.955 105 D HN 0.336 nan 8.370 nan 0.000 0.465 106 K N -0.334 119.997 120.400 -0.114 0.000 2.097 106 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 106 K C 1.999 178.514 176.600 -0.142 0.000 1.050 106 K CA 0.479 56.717 56.287 -0.082 0.000 0.938 106 K CB -0.217 32.300 32.500 0.029 0.000 0.718 106 K HN 0.131 nan 8.250 nan 0.000 0.442 107 F N 2.490 122.268 119.950 -0.286 0.000 2.134 107 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 107 F C 1.665 177.159 175.800 -0.510 0.000 1.097 107 F CA 1.542 59.248 58.000 -0.491 0.000 1.264 107 F CB -0.111 38.614 39.000 -0.458 0.000 1.001 107 F HN -0.187 nan 8.300 nan 0.000 0.479 108 K N 0.296 120.021 120.400 -1.125 0.000 2.057 108 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 108 K C 2.061 178.252 176.600 -0.681 0.000 1.049 108 K CA 1.923 57.437 56.287 -1.288 0.000 0.931 108 K CB -0.327 31.287 32.500 -1.477 0.000 0.714 108 K HN 0.427 nan 8.250 nan 0.000 0.440 109 E N 0.642 120.553 120.200 -0.482 0.000 2.077 109 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 109 E C 1.918 178.375 176.600 -0.238 0.000 0.989 109 E CA 1.157 57.388 56.400 -0.282 0.000 0.800 109 E CB 0.099 29.679 29.700 -0.199 0.000 0.746 109 E HN 0.075 nan 8.360 nan 0.000 0.452 110 K N 0.709 120.937 120.400 -0.287 0.000 2.025 110 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 110 K C 1.939 178.402 176.600 -0.228 0.000 1.049 110 K CA 0.569 56.725 56.287 -0.218 0.000 0.933 110 K CB -0.481 31.891 32.500 -0.214 0.000 0.714 110 K HN 0.013 nan 8.250 nan 0.000 0.438 111 L N 0.778 121.775 121.223 -0.377 0.000 2.093 111 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 111 L C 1.703 178.492 176.870 -0.135 0.000 1.085 111 L CA 1.901 56.594 54.840 -0.245 0.000 0.755 111 L CB -0.904 40.952 42.059 -0.338 0.000 0.904 111 L HN 0.196 nan 8.230 nan 0.000 0.435 112 T N -0.166 114.332 114.554 -0.094 0.000 2.708 112 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 112 T C 1.916 176.562 174.700 -0.089 0.000 1.037 112 T CA 1.416 63.486 62.100 -0.051 0.000 1.146 112 T CB -0.498 68.364 68.868 -0.011 0.000 0.865 112 T HN 0.521 nan 8.240 nan 0.000 0.435 113 A N 1.422 124.187 122.820 -0.091 0.000 1.902 113 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 113 A C 2.631 180.181 177.584 -0.057 0.000 1.181 113 A CA 1.928 53.923 52.037 -0.070 0.000 0.623 113 A CB -1.100 17.862 19.000 -0.063 0.000 0.818 113 A HN 0.514 nan 8.150 nan 0.000 0.443 114 A N -0.728 122.060 122.820 -0.053 0.000 1.933 114 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 114 A C 2.441 180.000 177.584 -0.040 0.000 1.175 114 A CA 2.036 54.059 52.037 -0.024 0.000 0.628 114 A CB -0.766 18.236 19.000 0.003 0.000 0.814 114 A HN 0.452 nan 8.150 nan 0.000 0.444 115 S N -0.548 115.102 115.700 -0.082 0.000 2.368 115 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 115 S C 1.815 176.349 174.600 -0.109 0.000 1.029 115 S CA 1.376 59.506 58.200 -0.118 0.000 0.988 115 S CB -0.309 62.776 63.200 -0.191 0.000 0.838 115 S HN 0.326 nan 8.310 nan 0.000 0.462 116 V N 1.547 121.400 119.914 -0.102 0.000 2.667 116 V HA -0.034 4.085 4.120 -0.001 0.000 0.252 116 V C 2.453 178.511 176.094 -0.061 0.000 1.065 116 V CA 1.601 63.846 62.300 -0.091 0.000 1.083 116 V CB -1.181 30.590 31.823 -0.086 0.000 0.692 116 V HN 0.581 nan 8.190 nan 0.000 0.468 117 G N -0.160 108.611 108.800 -0.048 0.000 2.534 117 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.217 117 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.217 117 G C 0.730 175.615 174.900 -0.025 0.000 1.128 117 G CA 0.161 45.243 45.100 -0.030 0.000 0.784 117 G HN 0.387 nan 8.290 nan 0.000 0.542 118 V N 1.315 121.210 119.914 -0.032 0.000 2.485 118 V HA 0.080 4.199 4.120 -0.001 0.000 0.287 118 V C 0.082 176.149 176.094 -0.046 0.000 1.022 118 V CA 0.252 62.533 62.300 -0.033 0.000 1.067 118 V CB 0.887 32.685 31.823 -0.041 0.000 0.967 118 V HN 0.365 nan 8.190 nan 0.000 0.479 119 Q N 3.935 123.710 119.800 -0.042 0.000 2.331 119 Q HA 0.586 4.925 4.340 -0.001 0.000 0.257 119 Q C 0.718 176.671 176.000 -0.079 0.000 0.957 119 Q CA 0.453 56.227 55.803 -0.049 0.000 0.923 119 Q CB 1.627 30.345 28.738 -0.034 0.000 1.212 119 Q HN 1.091 nan 8.270 nan 0.000 0.443 120 G N 1.824 110.560 108.800 -0.108 0.000 2.451 120 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.208 120 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.208 120 G C -0.631 174.098 174.900 -0.285 0.000 1.248 120 G CA -0.734 44.260 45.100 -0.176 0.000 0.989 120 G HN 0.506 nan 8.290 nan 0.000 0.559 121 S N 0.231 115.649 115.700 -0.470 0.000 2.616 121 S HA 0.845 5.315 4.470 -0.001 0.000 0.277 121 S C 0.701 174.981 174.600 -0.533 0.000 1.234 121 S CA 0.858 58.529 58.200 -0.883 0.000 1.028 121 S CB 1.181 63.269 63.200 -1.853 0.000 0.988 121 S HN 2.264 nan 8.310 nan 0.000 0.522 122 G N 0.411 108.957 108.800 -0.424 0.000 2.323 122 G HA2 0.429 4.389 3.960 -0.001 0.000 0.291 122 G HA3 0.429 4.389 3.960 -0.001 0.000 0.291 122 G C -2.635 172.303 174.900 0.063 0.000 1.278 122 G CA -0.896 44.257 45.100 0.089 0.000 0.860 122 G HN 0.547 nan 8.290 nan 0.000 0.504 123 W N -0.729 120.596 121.300 0.041 0.000 3.033 123 W HA 0.674 5.333 4.660 -0.001 0.000 0.336 123 W C 0.250 176.654 176.519 -0.192 0.000 1.173 123 W CA -0.230 57.023 57.345 -0.153 0.000 1.185 123 W CB 2.460 31.806 29.460 -0.191 0.000 1.425 123 W HN 0.949 nan 8.180 nan 0.000 0.536 124 G N 0.917 109.621 108.800 -0.161 0.000 2.416 124 G HA2 0.642 4.602 3.960 -0.001 0.000 0.324 124 G HA3 0.642 4.602 3.960 -0.001 0.000 0.324 124 G C -2.145 172.597 174.900 -0.263 0.000 1.194 124 G CA -0.516 44.515 45.100 -0.116 0.000 0.922 124 G HN 0.422 nan 8.290 nan 0.000 0.467 125 W N 1.155 122.522 121.300 0.111 0.000 2.936 125 W HA 0.551 5.210 4.660 -0.001 0.000 0.338 125 W C -0.725 175.891 176.519 0.161 0.000 1.121 125 W CA -0.960 56.461 57.345 0.126 0.000 1.209 125 W CB 2.465 31.985 29.460 0.100 0.000 1.420 125 W HN 0.454 nan 8.180 nan 0.000 0.516 126 L N 3.077 124.604 121.223 0.508 0.000 2.287 126 L HA 0.938 5.277 4.340 -0.001 0.000 0.287 126 L C -0.126 177.015 176.870 0.451 0.000 1.022 126 L CA -0.019 55.103 54.840 0.470 0.000 0.814 126 L CB 0.570 42.937 42.059 0.512 0.000 1.217 126 L HN 0.473 nan 8.230 nan 0.000 0.420 127 G N 3.225 112.259 108.800 0.390 0.000 3.042 127 G HA2 0.559 4.518 3.960 -0.001 0.000 0.278 127 G HA3 0.559 4.518 3.960 -0.001 0.000 0.278 127 G C -1.918 173.211 174.900 0.382 0.000 1.371 127 G CA -0.552 44.741 45.100 0.321 0.000 1.009 127 G HN 0.477 nan 8.290 nan 0.000 0.523 128 F N 1.017 121.068 119.950 0.170 0.000 2.493 128 F HA 0.507 5.034 4.527 -0.001 0.000 0.329 128 F C -0.346 175.523 175.800 0.115 0.000 1.126 128 F CA -1.331 56.773 58.000 0.173 0.000 0.937 128 F CB 2.077 41.167 39.000 0.150 0.000 1.146 128 F HN 0.330 nan 8.300 nan 0.000 0.442 129 N N 6.083 124.501 118.700 -0.471 0.000 2.437 129 N HA 0.136 4.875 4.740 -0.001 0.000 0.243 129 N C 0.605 175.779 175.510 -0.560 0.000 1.041 129 N CA 0.054 52.901 53.050 -0.338 0.000 0.940 129 N CB 1.003 39.377 38.487 -0.188 0.000 1.133 129 N HN 0.781 nan 8.380 nan 0.000 0.506 130 K N 2.307 122.583 120.400 -0.205 0.000 2.103 130 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 130 K C 1.397 177.933 176.600 -0.107 0.000 1.048 130 K CA 1.555 57.816 56.287 -0.042 0.000 0.930 130 K CB 0.221 32.765 32.500 0.073 0.000 0.716 130 K HN 0.693 nan 8.250 nan 0.000 0.444 131 E N 0.454 120.573 120.200 -0.135 0.000 2.112 131 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 131 E C 1.881 178.357 176.600 -0.207 0.000 0.979 131 E CA 0.453 56.777 56.400 -0.128 0.000 0.814 131 E CB 0.037 29.681 29.700 -0.093 0.000 0.762 131 E HN 0.038 nan 8.360 nan 0.000 0.460 132 R N 0.412 120.704 120.500 -0.347 0.000 2.240 132 R HA 0.075 4.414 4.340 -0.001 0.000 0.203 132 R C 1.177 177.095 176.300 -0.637 0.000 1.011 132 R CA 0.830 56.589 56.100 -0.569 0.000 1.007 132 R CB -0.200 29.545 30.300 -0.927 0.000 0.911 132 R HN 0.438 nan 8.270 nan 0.000 0.468 133 G N 2.519 111.005 108.800 -0.523 0.000 2.273 133 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.280 133 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.280 133 G C -0.070 174.659 174.900 -0.285 0.000 1.047 133 G CA 1.166 46.063 45.100 -0.339 0.000 0.869 133 G HN 0.725 nan 8.290 nan 0.000 0.502 134 H N -3.327 115.416 119.070 -0.546 0.000 2.960 134 H HA 0.673 5.228 4.556 -0.001 0.000 0.323 134 H C -0.087 175.071 175.328 -0.284 0.000 1.326 134 H CA -1.619 54.280 56.048 -0.248 0.000 1.124 134 H CB 1.017 30.690 29.762 -0.148 0.000 1.853 134 H HN 0.120 nan 8.280 nan 0.000 0.536 135 L N 0.804 122.113 121.223 0.142 0.000 2.453 135 L HA 0.259 4.599 4.340 -0.001 0.000 0.261 135 L C 0.000 176.946 176.870 0.125 0.000 1.179 135 L CA 0.037 55.009 54.840 0.221 0.000 0.813 135 L CB 0.844 43.090 42.059 0.312 0.000 1.110 135 L HN 0.611 nan 8.230 nan 0.000 0.466 136 Q N 1.695 121.684 119.800 0.315 0.000 2.295 136 Q HA 0.399 4.738 4.340 -0.001 0.000 0.268 136 Q C -1.588 174.630 176.000 0.363 0.000 1.010 136 Q CA -0.670 55.307 55.803 0.289 0.000 0.856 136 Q CB 2.213 31.054 28.738 0.173 0.000 1.349 136 Q HN 0.378 nan 8.270 nan 0.000 0.412 137 I N 2.280 123.067 120.570 0.362 0.000 2.440 137 I HA 0.782 4.951 4.170 -0.001 0.000 0.294 137 I C -0.025 176.222 176.117 0.217 0.000 0.995 137 I CA -0.140 61.326 61.300 0.276 0.000 1.306 137 I CB 1.071 39.180 38.000 0.181 0.000 1.407 137 I HN 0.756 nan 8.210 nan 0.000 0.501 138 A N 4.501 127.461 122.820 0.234 0.000 2.594 138 A HA 0.890 5.209 4.320 -0.001 0.000 0.295 138 A C -1.223 176.513 177.584 0.254 0.000 1.071 138 A CA -0.560 51.601 52.037 0.206 0.000 0.685 138 A CB 1.723 20.832 19.000 0.182 0.000 1.285 138 A HN 0.793 nan 8.150 nan 0.000 0.405 139 A N 0.003 122.944 122.820 0.202 0.000 2.350 139 A HA 0.711 5.030 4.320 -0.001 0.000 0.324 139 A C -0.572 177.153 177.584 0.235 0.000 1.118 139 A CA -0.429 51.737 52.037 0.214 0.000 0.783 139 A CB 0.827 19.899 19.000 0.121 0.000 1.236 139 A HN 1.346 nan 8.150 nan 0.000 0.457 140 C N 3.033 122.521 119.300 0.312 0.000 2.563 140 C HA 0.770 5.229 4.460 -0.001 0.000 0.314 140 C C -2.438 172.716 174.990 0.273 0.000 1.199 140 C CA -0.929 58.257 59.018 0.280 0.000 1.564 140 C CB 1.819 29.759 27.740 0.334 0.000 2.173 140 C HN 0.758 nan 8.230 nan 0.000 0.485 141 P HA 0.254 nan 4.420 nan 0.000 0.281 141 P C -0.058 177.408 177.300 0.277 0.000 1.249 141 P CA 0.380 63.584 63.100 0.173 0.000 0.810 141 P CB 0.786 32.549 31.700 0.104 0.000 1.008 142 N N 1.408 120.262 118.700 0.257 0.000 1.276 142 N HA -0.235 4.504 4.740 -0.001 0.000 0.137 142 N C 0.783 176.836 175.510 0.904 0.000 0.642 142 N CA 1.258 54.625 53.050 0.529 0.000 0.986 142 N CB -1.364 37.412 38.487 0.481 0.000 1.277 142 N HN 0.585 nan 8.380 nan 0.000 0.495 143 Q N 1.492 121.692 119.800 0.667 0.000 2.159 143 Q HA 0.217 4.556 4.340 -0.001 0.000 0.217 143 Q C -0.957 175.115 176.000 0.121 0.000 0.818 143 Q CA -0.007 55.992 55.803 0.327 0.000 1.008 143 Q CB -0.024 28.679 28.738 -0.059 0.000 1.148 143 Q HN 0.430 nan 8.270 nan 0.000 0.491 144 D N 4.069 124.584 120.400 0.191 0.000 2.502 144 D HA 0.015 4.654 4.640 -0.001 0.000 0.249 144 D C -2.121 174.165 176.300 -0.024 0.000 1.188 144 D CA -0.667 53.382 54.000 0.082 0.000 0.890 144 D CB 0.631 41.496 40.800 0.108 0.000 1.140 144 D HN 0.105 nan 8.370 nan 0.000 0.505 145 P HA -0.007 nan 4.420 nan 0.000 0.275 145 P C 0.866 177.978 177.300 -0.313 0.000 1.227 145 P CA -0.653 62.284 63.100 -0.271 0.000 0.781 145 P CB 1.277 32.816 31.700 -0.268 0.000 0.906 146 L N 3.576 124.451 121.223 -0.579 0.000 1.971 146 L HA -0.238 4.102 4.340 -0.001 0.000 0.215 146 L C 2.750 179.409 176.870 -0.353 0.000 1.072 146 L CA 2.213 56.697 54.840 -0.594 0.000 0.758 146 L CB -1.300 40.070 42.059 -1.148 0.000 0.889 146 L HN 0.477 nan 8.230 nan 0.000 0.433 147 Q N -1.228 118.361 119.800 -0.351 0.000 2.046 147 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 147 Q C 2.025 177.935 176.000 -0.150 0.000 0.975 147 Q CA 1.622 57.298 55.803 -0.211 0.000 0.836 147 Q CB -0.547 28.076 28.738 -0.192 0.000 0.896 147 Q HN 0.641 nan 8.270 nan 0.000 0.428 148 G N -0.599 108.107 108.800 -0.157 0.000 2.470 148 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 148 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 148 G C 1.333 176.185 174.900 -0.080 0.000 1.121 148 G CA 1.458 46.494 45.100 -0.107 0.000 0.766 148 G HN 0.570 nan 8.290 nan 0.000 0.553 149 T N -3.838 110.663 114.554 -0.088 0.000 2.971 149 T HA 0.117 4.466 4.350 -0.001 0.000 0.252 149 T C 1.937 176.612 174.700 -0.042 0.000 1.022 149 T CA 1.385 63.455 62.100 -0.051 0.000 0.980 149 T CB 0.361 69.210 68.868 -0.032 0.000 1.044 149 T HN 0.290 nan 8.240 nan 0.000 0.501 150 T N -2.999 111.517 114.554 -0.062 0.000 2.969 150 T HA 0.516 4.865 4.350 -0.001 0.000 0.258 150 T C 1.940 176.615 174.700 -0.042 0.000 0.962 150 T CA 0.893 62.968 62.100 -0.041 0.000 0.903 150 T CB 0.063 68.910 68.868 -0.035 0.000 1.177 150 T HN 0.965 nan 8.240 nan 0.000 0.511 151 G N 1.674 110.438 108.800 -0.061 0.000 2.195 151 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.246 151 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.246 151 G C -0.051 174.824 174.900 -0.042 0.000 0.984 151 G CA 0.161 45.232 45.100 -0.048 0.000 0.633 151 G HN 0.664 nan 8.290 nan 0.000 0.525 152 L N 1.888 123.081 121.223 -0.050 0.000 2.397 152 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 152 L C 0.873 177.718 176.870 -0.041 0.000 1.148 152 L CA -0.979 53.849 54.840 -0.019 0.000 0.825 152 L CB 0.642 42.700 42.059 -0.002 0.000 1.117 152 L HN -0.014 nan 8.230 nan 0.000 0.456 153 I N 4.673 125.271 120.570 0.046 0.000 2.396 153 I HA 0.179 4.348 4.170 -0.001 0.000 0.289 153 I C -1.881 174.247 176.117 0.020 0.000 1.056 153 I CA -2.349 58.968 61.300 0.029 0.000 1.365 153 I CB 0.500 38.570 38.000 0.118 0.000 1.407 153 I HN 0.305 nan 8.210 nan 0.000 0.509 154 P HA 0.202 nan 4.420 nan 0.000 0.276 154 P C 0.180 177.555 177.300 0.125 0.000 1.235 154 P CA -0.113 62.918 63.100 -0.115 0.000 0.772 154 P CB 1.727 33.075 31.700 -0.587 0.000 0.871 155 L N 2.311 123.707 121.223 0.288 0.000 2.526 155 L HA 0.298 4.638 4.340 -0.001 0.000 0.210 155 L C 0.694 177.752 176.870 0.313 0.000 1.048 155 L CA 0.327 55.341 54.840 0.290 0.000 0.852 155 L CB 0.095 42.351 42.059 0.329 0.000 1.128 155 L HN 0.273 nan 8.230 nan 0.000 0.482 156 L N 0.328 121.792 121.223 0.401 0.000 2.470 156 L HA 0.769 5.109 4.340 -0.001 0.000 0.268 156 L C -0.635 176.368 176.870 0.221 0.000 0.964 156 L CA -0.236 54.765 54.840 0.268 0.000 0.839 156 L CB 1.698 43.862 42.059 0.176 0.000 1.276 156 L HN -0.060 nan 8.230 nan 0.000 0.403 157 G N 4.463 113.201 108.800 -0.105 0.000 2.448 157 G HA2 0.691 4.651 3.960 -0.001 0.000 0.324 157 G HA3 0.691 4.651 3.960 -0.001 0.000 0.324 157 G C -1.547 173.141 174.900 -0.354 0.000 1.203 157 G CA -0.443 44.104 45.100 -0.921 0.000 0.954 157 G HN 0.424 nan 8.290 nan 0.000 0.480 158 I N 1.457 121.741 120.570 -0.478 0.000 2.439 158 I HA 0.222 4.392 4.170 -0.001 0.000 0.283 158 I C -0.721 174.982 176.117 -0.690 0.000 1.023 158 I CA -0.866 60.187 61.300 -0.412 0.000 1.100 158 I CB 1.909 39.655 38.000 -0.424 0.000 1.238 158 I HN 0.334 nan 8.210 nan 0.000 0.445 159 D N 5.732 125.376 120.400 -1.260 0.000 2.339 159 D HA 0.155 4.795 4.640 -0.001 0.000 0.256 159 D C 0.702 176.590 176.300 -0.687 0.000 1.214 159 D CA 0.064 52.986 54.000 -1.797 0.000 0.877 159 D CB 1.236 40.719 40.800 -2.195 0.000 1.111 159 D HN 0.347 nan 8.370 nan 0.000 0.478 160 V N 1.795 121.401 119.914 -0.514 0.000 3.121 160 V HA 0.384 4.503 4.120 -0.001 0.000 0.344 160 V C 0.310 176.389 176.094 -0.025 0.000 1.390 160 V CA -1.043 61.193 62.300 -0.108 0.000 1.177 160 V CB -1.163 30.597 31.823 -0.105 0.000 1.163 160 V HN 0.267 nan 8.190 nan 0.000 0.484 161 W N 1.441 122.434 121.300 -0.511 0.000 2.137 161 W HA 0.318 4.977 4.660 -0.000 0.000 0.344 161 W C 1.632 177.792 176.519 -0.597 0.000 1.286 161 W CA 0.172 57.189 57.345 -0.548 0.000 1.240 161 W CB 0.526 29.437 29.460 -0.915 0.000 1.141 161 W HN 0.251 nan 8.180 nan 0.000 0.579 162 E N 0.153 120.139 120.200 -0.357 0.000 2.204 162 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 162 E C 1.891 178.110 176.600 -0.635 0.000 0.990 162 E CA 1.377 57.376 56.400 -0.668 0.000 0.821 162 E CB -0.246 29.205 29.700 -0.415 0.000 0.750 162 E HN 0.619 nan 8.360 nan 0.000 0.477 163 H N -0.734 118.142 119.070 -0.323 0.000 2.545 163 H HA 0.182 4.738 4.556 -0.001 0.000 0.282 163 H C 1.721 176.762 175.328 -0.478 0.000 1.020 163 H CA 0.747 56.569 56.048 -0.377 0.000 1.243 163 H CB 0.057 29.489 29.762 -0.549 0.000 1.377 163 H HN 0.090 nan 8.280 nan 0.000 0.581 164 A N 0.800 123.281 122.820 -0.564 0.000 2.167 164 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 164 A C 1.369 178.773 177.584 -0.299 0.000 1.151 164 A CA 0.919 52.737 52.037 -0.366 0.000 0.735 164 A CB -0.540 18.269 19.000 -0.318 0.000 0.802 164 A HN 0.772 nan 8.150 nan 0.000 0.467 165 Y N -7.850 112.210 120.300 -0.400 0.000 2.580 165 Y HA 0.282 4.831 4.550 -0.001 0.000 0.290 165 Y C 1.510 177.389 175.900 -0.034 0.000 0.981 165 Y CA -0.444 57.453 58.100 -0.339 0.000 1.120 165 Y CB -0.267 37.659 38.460 -0.891 0.000 1.415 165 Y HN -0.029 nan 8.280 nan 0.000 0.588 166 Y N 2.084 122.100 120.300 -0.475 0.000 2.102 166 Y HA -0.278 4.271 4.550 -0.001 0.000 0.280 166 Y C 2.168 178.036 175.900 -0.052 0.000 1.178 166 Y CA 2.694 60.655 58.100 -0.232 0.000 1.146 166 Y CB -0.299 37.976 38.460 -0.307 0.000 0.968 166 Y HN 0.241 nan 8.280 nan 0.000 0.504 167 L N -0.431 120.840 121.223 0.080 0.000 2.127 167 L HA -0.296 4.044 4.340 -0.001 0.000 0.211 167 L C 2.512 179.357 176.870 -0.042 0.000 1.089 167 L CA 2.023 56.888 54.840 0.042 0.000 0.757 167 L CB -0.437 41.650 42.059 0.047 0.000 0.899 167 L HN 0.373 nan 8.230 nan 0.000 0.434 168 Q N -1.254 118.510 119.800 -0.059 0.000 2.287 168 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 168 Q C 1.530 177.310 176.000 -0.368 0.000 0.946 168 Q CA 0.717 56.383 55.803 -0.228 0.000 0.868 168 Q CB 0.204 28.771 28.738 -0.285 0.000 0.967 168 Q HN 0.474 nan 8.270 nan 0.000 0.516 169 Y N 0.552 120.844 120.300 -0.014 0.000 2.458 169 Y HA 0.285 4.834 4.550 -0.001 0.000 0.256 169 Y C 0.395 176.210 175.900 -0.142 0.000 1.159 169 Y CA -0.277 57.812 58.100 -0.018 0.000 1.261 169 Y CB 0.557 39.061 38.460 0.074 0.000 1.119 169 Y HN 0.017 nan 8.280 nan 0.000 0.524 170 K N 0.195 120.428 120.400 -0.279 0.000 1.939 170 K HA -0.340 3.979 4.320 -0.001 0.000 0.165 170 K C 0.994 177.177 176.600 -0.695 0.000 1.508 170 K CA 1.509 57.242 56.287 -0.923 0.000 0.525 170 K CB -1.263 30.934 32.500 -0.506 0.000 0.615 170 K HN 0.436 nan 8.250 nan 0.000 0.888 171 N N 1.383 119.871 118.700 -0.354 0.000 2.459 171 N HA -0.066 4.673 4.740 -0.001 0.000 0.181 171 N C 0.522 176.100 175.510 0.113 0.000 1.046 171 N CA 1.240 54.333 53.050 0.072 0.000 0.904 171 N CB -0.115 38.438 38.487 0.109 0.000 0.964 171 N HN 0.211 nan 8.380 nan 0.000 0.444 172 V N 2.424 122.373 119.914 0.059 0.000 2.149 172 V HA 0.112 4.232 4.120 -0.001 0.000 0.245 172 V C 1.879 177.944 176.094 -0.049 0.000 1.349 172 V CA -0.225 62.095 62.300 0.033 0.000 1.289 172 V CB -0.487 31.368 31.823 0.053 0.000 1.401 172 V HN 0.264 nan 8.190 nan 0.000 0.501 173 R N 4.178 124.587 120.500 -0.152 0.000 2.105 173 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 173 R C -0.567 175.541 176.300 -0.320 0.000 1.135 173 R CA 1.693 57.503 56.100 -0.484 0.000 0.967 173 R CB -0.712 29.325 30.300 -0.439 0.000 0.861 173 R HN 0.493 nan 8.270 nan 0.000 0.442 174 P HA -0.127 nan 4.420 nan 0.000 0.218 174 P C 0.292 177.496 177.300 -0.161 0.000 1.148 174 P CA 1.353 64.364 63.100 -0.150 0.000 0.822 174 P CB -0.025 31.623 31.700 -0.085 0.000 0.784 175 D N -2.098 118.215 120.400 -0.146 0.000 2.144 175 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 175 D C 1.822 177.846 176.300 -0.460 0.000 0.978 175 D CA 1.005 54.923 54.000 -0.137 0.000 0.833 175 D CB -0.859 39.991 40.800 0.083 0.000 0.961 175 D HN 0.300 nan 8.370 nan 0.000 0.470 176 Y N 0.882 120.657 120.300 -0.875 0.000 2.200 176 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 176 Y C 2.028 177.586 175.900 -0.571 0.000 1.137 176 Y CA 0.926 58.371 58.100 -1.092 0.000 1.163 176 Y CB -0.042 37.891 38.460 -0.879 0.000 0.988 176 Y HN -0.138 nan 8.280 nan 0.000 0.518 177 L N 1.851 122.706 121.223 -0.614 0.000 2.046 177 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 177 L C 2.483 179.160 176.870 -0.322 0.000 1.077 177 L CA 2.475 56.958 54.840 -0.595 0.000 0.747 177 L CB -1.267 40.589 42.059 -0.338 0.000 0.896 177 L HN 0.482 nan 8.230 nan 0.000 0.432 178 K N -0.069 120.263 120.400 -0.114 0.000 2.097 178 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 178 K C 2.001 178.658 176.600 0.096 0.000 1.049 178 K CA 1.503 57.856 56.287 0.110 0.000 0.933 178 K CB -0.265 32.264 32.500 0.048 0.000 0.717 178 K HN 0.127 nan 8.250 nan 0.000 0.442 179 A N 1.965 124.748 122.820 -0.062 0.000 1.897 179 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 179 A C 2.180 179.710 177.584 -0.091 0.000 1.181 179 A CA 1.146 53.202 52.037 0.033 0.000 0.620 179 A CB -0.587 18.494 19.000 0.134 0.000 0.821 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 I N -1.513 118.861 120.570 -0.328 0.000 2.530 180 I HA -0.269 3.900 4.170 -0.001 0.000 0.257 180 I C 1.946 177.830 176.117 -0.387 0.000 1.179 180 I CA 1.102 62.156 61.300 -0.411 0.000 1.440 180 I CB -0.118 37.468 38.000 -0.689 0.000 1.087 180 I HN 0.611 nan 8.210 nan 0.000 0.440 181 W N 0.904 122.101 121.300 -0.171 0.000 2.387 181 W HA -0.174 4.486 4.660 -0.001 0.000 0.272 181 W C 2.205 178.684 176.519 -0.067 0.000 1.224 181 W CA 0.468 57.775 57.345 -0.063 0.000 1.210 181 W CB -0.578 28.883 29.460 0.001 0.000 1.125 181 W HN 0.174 nan 8.180 nan 0.000 0.572 182 N N 0.114 118.787 118.700 -0.046 0.000 2.459 182 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 182 N C 1.356 176.715 175.510 -0.251 0.000 1.046 182 N CA 1.662 54.561 53.050 -0.250 0.000 0.904 182 N CB -0.083 37.894 38.487 -0.851 0.000 0.964 182 N HN 0.235 nan 8.380 nan 0.000 0.444 183 V N -1.908 117.872 119.914 -0.223 0.000 3.176 183 V HA 0.388 4.507 4.120 -0.001 0.000 0.332 183 V C 0.560 176.534 176.094 -0.200 0.000 1.414 183 V CA -0.417 61.776 62.300 -0.178 0.000 1.133 183 V CB -0.337 31.389 31.823 -0.161 0.000 1.088 183 V HN -0.072 nan 8.190 nan 0.000 0.473 184 I N 2.815 123.255 120.570 -0.217 0.000 2.556 184 I HA 0.162 4.331 4.170 -0.001 0.000 0.284 184 I C 0.545 176.424 176.117 -0.396 0.000 1.114 184 I CA 0.279 61.336 61.300 -0.404 0.000 1.418 184 I CB 0.455 38.078 38.000 -0.629 0.000 1.394 184 I HN 0.194 nan 8.210 nan 0.000 0.552 185 N N 6.693 125.198 118.700 -0.325 0.000 2.663 185 N HA 0.043 4.783 4.740 -0.001 0.000 0.250 185 N C 0.421 175.847 175.510 -0.140 0.000 1.129 185 N CA -0.131 52.829 53.050 -0.149 0.000 0.995 185 N CB 0.130 38.585 38.487 -0.053 0.000 1.324 185 N HN 0.490 nan 8.380 nan 0.000 0.512 186 W N 1.206 122.550 121.300 0.073 0.000 2.468 186 W HA -0.042 4.617 4.660 -0.001 0.000 0.262 186 W C 1.997 178.551 176.519 0.057 0.000 1.241 186 W CA 0.063 57.453 57.345 0.075 0.000 1.232 186 W CB 0.293 29.784 29.460 0.052 0.000 1.124 186 W HN 0.574 nan 8.180 nan 0.000 0.597 187 E N 0.720 121.053 120.200 0.221 0.000 2.072 187 E HA -0.245 4.105 4.350 -0.001 0.000 0.190 187 E C 2.148 178.828 176.600 0.134 0.000 0.982 187 E CA 1.139 57.633 56.400 0.156 0.000 0.803 187 E CB -0.417 29.349 29.700 0.110 0.000 0.755 187 E HN 0.224 nan 8.360 nan 0.000 0.453 188 N N 0.411 119.175 118.700 0.106 0.000 2.171 188 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 188 N C 1.930 177.511 175.510 0.119 0.000 1.021 188 N CA 1.322 54.427 53.050 0.093 0.000 0.854 188 N CB 0.094 38.621 38.487 0.067 0.000 0.994 188 N HN 0.069 nan 8.380 nan 0.000 0.426 189 V N 1.074 121.069 119.914 0.136 0.000 2.343 189 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 189 V C 2.393 178.638 176.094 0.252 0.000 1.051 189 V CA 1.962 64.380 62.300 0.197 0.000 1.036 189 V CB -1.068 30.898 31.823 0.238 0.000 0.654 189 V HN 0.381 nan 8.190 nan 0.000 0.451 190 T N -0.201 114.505 114.554 0.253 0.000 2.746 190 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 190 T C 1.800 176.627 174.700 0.210 0.000 1.039 190 T CA 1.740 63.981 62.100 0.234 0.000 1.142 190 T CB -0.246 68.730 68.868 0.179 0.000 0.866 190 T HN 0.631 nan 8.240 nan 0.000 0.444 191 E N 0.876 121.164 120.200 0.147 0.000 2.077 191 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 191 E C 2.554 179.200 176.600 0.078 0.000 0.989 191 E CA 0.818 57.275 56.400 0.095 0.000 0.800 191 E CB -0.131 29.614 29.700 0.075 0.000 0.746 191 E HN 0.394 nan 8.360 nan 0.000 0.452 192 R N -0.101 120.462 120.500 0.105 0.000 2.096 192 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 192 R C 2.294 178.629 176.300 0.058 0.000 1.127 192 R CA 1.420 57.569 56.100 0.081 0.000 0.968 192 R CB -0.360 30.010 30.300 0.117 0.000 0.861 192 R HN 0.302 nan 8.270 nan 0.000 0.440 193 Y N 0.821 121.117 120.300 -0.007 0.000 2.163 193 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 193 Y C 2.158 177.956 175.900 -0.170 0.000 1.136 193 Y CA 1.399 59.447 58.100 -0.088 0.000 1.147 193 Y CB 0.043 38.495 38.460 -0.013 0.000 0.987 193 Y HN -0.107 nan 8.280 nan 0.000 0.509 194 M N 0.304 119.807 119.600 -0.162 0.000 2.279 194 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 194 M C 2.328 178.481 176.300 -0.245 0.000 1.062 194 M CA 1.374 56.532 55.300 -0.237 0.000 1.099 194 M CB -1.700 30.879 32.600 -0.035 0.000 1.394 194 M HN 0.516 nan 8.290 nan 0.000 0.426 195 A N -0.981 121.733 122.820 -0.177 0.000 2.121 195 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 195 A C 2.366 179.830 177.584 -0.201 0.000 1.154 195 A CA 1.206 53.160 52.037 -0.139 0.000 0.679 195 A CB -0.886 18.070 19.000 -0.075 0.000 0.795 195 A HN 0.574 nan 8.150 nan 0.000 0.458 196 C N -0.296 118.787 119.300 -0.362 0.000 2.485 196 C HA 0.085 4.544 4.460 -0.001 0.000 0.277 196 C C 1.815 176.542 174.990 -0.439 0.000 1.376 196 C CA 0.273 59.019 59.018 -0.453 0.000 1.759 196 C CB -0.465 26.711 27.740 -0.941 0.000 1.970 196 C HN 0.425 nan 8.230 nan 0.000 0.509 197 K N 1.954 122.064 120.400 -0.483 0.000 2.632 197 K HA 0.034 4.353 4.320 -0.001 0.000 0.196 197 K C 0.679 177.174 176.600 -0.175 0.000 1.023 197 K CA 0.208 56.298 56.287 -0.329 0.000 1.098 197 K CB -0.308 31.995 32.500 -0.328 0.000 0.862 197 K HN 0.618 nan 8.250 nan 0.000 0.504 198 K N 0.000 120.310 120.400 -0.150 0.000 2.780 198 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 198 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 198 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543