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 1en5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTFVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.551 174.600 -0.082 0.000 1.055 1 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 Y N 1.866 122.167 120.300 0.002 0.000 2.326 2 Y HA 0.699 5.248 4.550 -0.003 0.000 0.324 2 Y C 1.319 177.191 175.900 -0.047 0.000 1.291 2 Y CA -0.740 57.354 58.100 -0.010 0.000 1.348 2 Y CB 0.840 39.216 38.460 -0.139 0.000 1.294 2 Y HN 0.731 nan 8.280 nan 0.000 0.525 3 T N -1.071 113.580 114.554 0.161 0.000 2.903 3 T HA 0.494 4.842 4.350 -0.002 0.000 0.299 3 T C -1.173 173.549 174.700 0.036 0.000 1.093 3 T CA -1.015 61.122 62.100 0.061 0.000 1.002 3 T CB 1.449 70.357 68.868 0.067 0.000 1.127 3 T HN 0.470 nan 8.240 nan 0.000 0.488 4 L N 3.960 125.155 121.223 -0.047 0.000 2.477 4 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 4 L C -1.996 174.882 176.870 0.013 0.000 1.157 4 L CA -1.205 53.559 54.840 -0.126 0.000 0.889 4 L CB -0.066 41.849 42.059 -0.240 0.000 1.158 4 L HN 0.525 nan 8.230 nan 0.000 0.473 5 P HA 0.179 nan 4.420 nan 0.000 0.275 5 P C -1.022 176.382 177.300 0.174 0.000 1.228 5 P CA -0.473 62.726 63.100 0.164 0.000 0.786 5 P CB 0.939 32.784 31.700 0.241 0.000 0.927 6 S N 2.725 118.467 115.700 0.069 0.000 2.580 6 S HA 0.308 4.777 4.470 -0.002 0.000 0.274 6 S C 0.594 175.059 174.600 -0.225 0.000 1.329 6 S CA -0.876 57.311 58.200 -0.022 0.000 1.036 6 S CB 0.209 63.384 63.200 -0.043 0.000 0.919 6 S HN 0.335 nan 8.310 nan 0.000 0.515 7 L N 2.084 122.978 121.223 -0.548 0.000 2.461 7 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 7 L C -1.488 174.987 176.870 -0.659 0.000 1.197 7 L CA -1.589 52.762 54.840 -0.815 0.000 0.836 7 L CB 0.148 41.485 42.059 -1.204 0.000 1.105 7 L HN 0.577 nan 8.230 nan 0.000 0.477 8 P HA 0.052 nan 4.420 nan 0.000 0.253 8 P C -1.374 175.732 177.300 -0.324 0.000 1.281 8 P CA 0.478 63.333 63.100 -0.410 0.000 0.792 8 P CB -0.000 31.580 31.700 -0.200 0.000 1.193 9 Y N -4.277 115.929 120.300 -0.156 0.000 2.779 9 Y HA 0.681 5.229 4.550 -0.003 0.000 0.340 9 Y C -0.809 174.946 175.900 -0.243 0.000 1.252 9 Y CA -2.741 55.272 58.100 -0.145 0.000 1.072 9 Y CB -0.047 38.357 38.460 -0.094 0.000 1.343 9 Y HN -0.191 nan 8.280 nan 0.000 0.450 10 A N 0.098 122.966 122.820 0.079 0.000 2.332 10 A HA 0.410 4.728 4.320 -0.002 0.000 0.258 10 A C -0.201 177.400 177.584 0.028 0.000 1.087 10 A CA -0.383 51.627 52.037 -0.045 0.000 0.802 10 A CB -0.250 18.768 19.000 0.031 0.000 1.042 10 A HN 0.817 nan 8.150 nan 0.000 0.489 11 Y N 0.284 120.647 120.300 0.105 0.000 2.384 11 Y HA -0.159 4.390 4.550 -0.001 0.000 0.289 11 Y C 1.767 177.742 175.900 0.126 0.000 1.152 11 Y CA 1.935 60.103 58.100 0.113 0.000 1.258 11 Y CB -0.033 38.468 38.460 0.070 0.000 0.979 11 Y HN 0.763 nan 8.280 nan 0.000 0.549 12 D N -1.540 118.990 120.400 0.218 0.000 2.395 12 D HA 0.162 4.801 4.640 -0.002 0.000 0.213 12 D C 1.660 178.010 176.300 0.083 0.000 1.110 12 D CA 0.600 54.688 54.000 0.147 0.000 0.835 12 D CB -0.302 40.566 40.800 0.114 0.000 0.965 12 D HN 0.177 nan 8.370 nan 0.000 0.505 13 A N 0.559 123.417 122.820 0.062 0.000 2.172 13 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 13 A C 2.013 179.537 177.584 -0.100 0.000 1.154 13 A CA 0.530 52.551 52.037 -0.026 0.000 0.701 13 A CB -0.475 18.502 19.000 -0.039 0.000 0.789 13 A HN 0.337 nan 8.150 nan 0.000 0.465 14 L N -0.346 120.840 121.223 -0.061 0.000 2.640 14 L HA 0.141 4.480 4.340 -0.002 0.000 0.230 14 L C 0.108 177.004 176.870 0.044 0.000 1.123 14 L CA -0.373 54.439 54.840 -0.047 0.000 0.900 14 L CB -0.038 41.998 42.059 -0.040 0.000 1.146 14 L HN 0.221 nan 8.230 nan 0.000 0.484 15 E N 2.210 122.426 120.200 0.027 0.000 2.404 15 E HA 0.044 4.393 4.350 -0.002 0.000 0.261 15 E C -1.649 174.846 176.600 -0.175 0.000 1.074 15 E CA -1.172 55.215 56.400 -0.021 0.000 0.917 15 E CB 0.705 30.406 29.700 0.002 0.000 0.965 15 E HN -0.015 nan 8.360 nan 0.000 0.433 16 P HA 0.074 nan 4.420 nan 0.000 0.258 16 P C 0.366 177.533 177.300 -0.222 0.000 1.416 16 P CA 0.350 63.302 63.100 -0.247 0.000 0.927 16 P CB 0.270 31.839 31.700 -0.219 0.000 1.444 17 H N -0.447 118.701 119.070 0.131 0.000 2.306 17 H HA 0.148 4.703 4.556 -0.002 0.000 0.307 17 H C 0.338 176.003 175.328 0.562 0.000 1.061 17 H CA 0.675 56.860 56.048 0.228 0.000 1.359 17 H CB -0.380 29.387 29.762 0.008 0.000 1.407 17 H HN 0.101 nan 8.280 nan 0.000 0.517 18 F N 3.479 123.625 119.950 0.328 0.000 2.427 18 F HA 0.153 4.679 4.527 -0.003 0.000 0.346 18 F C 0.495 176.440 175.800 0.242 0.000 1.120 18 F CA -2.150 56.066 58.000 0.360 0.000 1.033 18 F CB 0.770 39.990 39.000 0.367 0.000 1.126 18 F HN 0.125 nan 8.300 nan 0.000 0.462 19 D N 2.926 123.547 120.400 0.369 0.000 2.414 19 D HA -0.011 4.628 4.640 -0.002 0.000 0.242 19 D C 0.920 177.356 176.300 0.228 0.000 1.129 19 D CA -0.237 53.892 54.000 0.215 0.000 0.885 19 D CB 1.466 42.335 40.800 0.116 0.000 1.198 19 D HN 0.638 nan 8.370 nan 0.000 0.437 20 K N 1.620 122.125 120.400 0.175 0.000 2.063 20 K HA -0.298 4.021 4.320 -0.002 0.000 0.208 20 K C 1.971 178.658 176.600 0.144 0.000 1.048 20 K CA 1.407 57.801 56.287 0.180 0.000 0.928 20 K CB -0.044 32.535 32.500 0.131 0.000 0.713 20 K HN 0.581 nan 8.250 nan 0.000 0.442 21 Q N -0.093 119.765 119.800 0.097 0.000 2.061 21 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 21 Q C 1.729 177.784 176.000 0.092 0.000 0.984 21 Q CA 2.355 58.194 55.803 0.060 0.000 0.846 21 Q CB -0.072 28.691 28.738 0.042 0.000 0.902 21 Q HN 0.363 nan 8.270 nan 0.000 0.421 22 T N 0.949 115.589 114.554 0.144 0.000 2.708 22 T HA -0.134 4.214 4.350 -0.002 0.000 0.266 22 T C 1.822 176.710 174.700 0.313 0.000 1.037 22 T CA 1.344 63.560 62.100 0.193 0.000 1.146 22 T CB -0.098 68.876 68.868 0.178 0.000 0.865 22 T HN 0.262 nan 8.240 nan 0.000 0.435 23 M N 1.146 120.960 119.600 0.357 0.000 2.106 23 M HA -0.119 4.359 4.480 -0.002 0.000 0.259 23 M C 2.265 178.770 176.300 0.342 0.000 1.068 23 M CA 1.554 57.126 55.300 0.454 0.000 1.100 23 M CB -1.117 31.774 32.600 0.485 0.000 1.351 23 M HN 0.376 nan 8.290 nan 0.000 0.404 24 E N 0.314 120.561 120.200 0.079 0.000 2.051 24 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 24 E C 2.065 178.627 176.600 -0.063 0.000 0.991 24 E CA 1.094 57.290 56.400 -0.341 0.000 0.799 24 E CB 0.021 29.439 29.700 -0.470 0.000 0.748 24 E HN 0.464 nan 8.360 nan 0.000 0.449 25 I N -0.080 120.523 120.570 0.055 0.000 2.252 25 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 25 I C 2.521 178.801 176.117 0.272 0.000 1.102 25 I CA 1.263 62.618 61.300 0.092 0.000 1.385 25 I CB -0.472 37.583 38.000 0.092 0.000 1.064 25 I HN 0.295 nan 8.210 nan 0.000 0.414 26 H N -0.325 118.929 119.070 0.306 0.000 2.387 26 H HA -0.254 4.300 4.556 -0.003 0.000 0.299 26 H C 2.411 178.076 175.328 0.562 0.000 1.099 26 H CA 1.810 58.140 56.048 0.469 0.000 1.315 26 H CB 0.137 30.272 29.762 0.622 0.000 1.380 26 H HN 0.399 nan 8.280 nan 0.000 0.513 27 H N -0.513 118.774 119.070 0.362 0.000 2.287 27 H HA -0.085 4.469 4.556 -0.003 0.000 0.309 27 H C 2.255 177.672 175.328 0.147 0.000 1.059 27 H CA 1.738 57.900 56.048 0.190 0.000 1.357 27 H CB 0.062 29.767 29.762 -0.095 0.000 1.409 27 H HN 0.474 nan 8.280 nan 0.000 0.515 28 T N -1.249 113.273 114.554 -0.053 0.000 3.035 28 T HA 0.015 4.364 4.350 -0.002 0.000 0.268 28 T C 1.553 176.166 174.700 -0.145 0.000 1.109 28 T CA 0.504 62.497 62.100 -0.178 0.000 1.119 28 T CB 0.228 69.020 68.868 -0.127 0.000 0.900 28 T HN 0.135 nan 8.240 nan 0.000 0.503 29 K N 0.085 120.418 120.400 -0.112 0.000 2.313 29 K HA 0.237 4.555 4.320 -0.002 0.000 0.215 29 K C 2.338 178.753 176.600 -0.308 0.000 1.109 29 K CA 0.525 56.674 56.287 -0.229 0.000 0.895 29 K CB -0.676 31.637 32.500 -0.312 0.000 1.234 29 K HN 0.345 nan 8.250 nan 0.000 0.463 30 H N 0.588 119.548 119.070 -0.182 0.000 2.270 30 H HA -0.109 4.445 4.556 -0.002 0.000 0.299 30 H C 2.205 177.268 175.328 -0.440 0.000 1.077 30 H CA 1.828 57.638 56.048 -0.398 0.000 1.294 30 H CB -0.287 29.251 29.762 -0.373 0.000 1.371 30 H HN 0.428 nan 8.280 nan 0.000 0.491 31 H N 0.284 119.326 119.070 -0.047 0.000 2.353 31 H HA -0.159 4.396 4.556 -0.003 0.000 0.300 31 H C 2.522 177.865 175.328 0.026 0.000 1.090 31 H CA 1.149 57.259 56.048 0.104 0.000 1.327 31 H CB 0.432 30.432 29.762 0.398 0.000 1.383 31 H HN 0.167 nan 8.280 nan 0.000 0.508 32 Q N 0.223 120.021 119.800 -0.004 0.000 2.096 32 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 32 Q C 2.221 178.168 176.000 -0.090 0.000 0.982 32 Q CA 2.419 58.158 55.803 -0.108 0.000 0.850 32 Q CB -0.424 28.219 28.738 -0.158 0.000 0.901 32 Q HN 0.378 nan 8.270 nan 0.000 0.422 33 T N 0.192 114.636 114.554 -0.182 0.000 2.788 33 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 33 T C 1.182 175.824 174.700 -0.096 0.000 1.044 33 T CA 1.320 63.296 62.100 -0.207 0.000 1.139 33 T CB -0.369 68.286 68.868 -0.356 0.000 0.867 33 T HN 0.223 nan 8.240 nan 0.000 0.454 34 F N 0.987 120.963 119.950 0.043 0.000 2.134 34 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 34 F C 2.498 178.337 175.800 0.066 0.000 1.097 34 F CA -0.034 58.011 58.000 0.074 0.000 1.264 34 F CB -1.317 37.750 39.000 0.112 0.000 1.001 34 F HN -0.027 nan 8.300 nan 0.000 0.479 35 V N 0.404 120.441 119.914 0.205 0.000 2.295 35 V HA -0.291 3.827 4.120 -0.002 0.000 0.246 35 V C 2.203 178.329 176.094 0.054 0.000 1.049 35 V CA 1.984 64.297 62.300 0.023 0.000 1.024 35 V CB -0.620 31.140 31.823 -0.105 0.000 0.648 35 V HN 0.298 nan 8.190 nan 0.000 0.447 36 N N 0.777 119.493 118.700 0.027 0.000 2.120 36 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 36 N C 1.630 177.162 175.510 0.037 0.000 1.024 36 N CA 1.432 54.488 53.050 0.011 0.000 0.852 36 N CB -0.620 37.855 38.487 -0.021 0.000 1.003 36 N HN 0.457 nan 8.380 nan 0.000 0.424 37 N N 0.918 119.658 118.700 0.068 0.000 2.244 37 N HA -0.010 4.729 4.740 -0.002 0.000 0.183 37 N C 1.560 177.133 175.510 0.104 0.000 1.016 37 N CA 0.899 53.999 53.050 0.084 0.000 0.866 37 N CB -0.283 38.273 38.487 0.115 0.000 0.980 37 N HN 0.236 nan 8.380 nan 0.000 0.430 38 A N 1.273 124.181 122.820 0.147 0.000 1.930 38 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 38 A C 2.035 179.671 177.584 0.086 0.000 1.175 38 A CA 1.109 53.250 52.037 0.173 0.000 0.627 38 A CB -0.324 18.866 19.000 0.317 0.000 0.815 38 A HN 0.181 nan 8.150 nan 0.000 0.443 39 N N 0.613 119.339 118.700 0.043 0.000 2.142 39 N HA -0.080 4.658 4.740 -0.002 0.000 0.186 39 N C 1.881 177.379 175.510 -0.020 0.000 1.023 39 N CA 1.517 54.543 53.050 -0.041 0.000 0.852 39 N CB -0.584 37.879 38.487 -0.041 0.000 0.998 39 N HN 0.446 nan 8.380 nan 0.000 0.424 40 A N 0.840 123.664 122.820 0.007 0.000 1.908 40 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 40 A C 2.295 179.888 177.584 0.015 0.000 1.181 40 A CA 1.976 54.018 52.037 0.009 0.000 0.627 40 A CB -0.755 18.255 19.000 0.016 0.000 0.818 40 A HN 0.321 nan 8.150 nan 0.000 0.445 41 A N -0.749 122.088 122.820 0.028 0.000 1.968 41 A HA 0.153 4.471 4.320 -0.002 0.000 0.217 41 A C 1.995 179.596 177.584 0.028 0.000 1.169 41 A CA 1.157 53.214 52.037 0.033 0.000 0.638 41 A CB -0.407 18.621 19.000 0.047 0.000 0.812 41 A HN 0.450 nan 8.150 nan 0.000 0.446 42 L N -0.772 120.458 121.223 0.012 0.000 2.492 42 L HA -0.033 4.305 4.340 -0.002 0.000 0.223 42 L C 2.267 179.136 176.870 -0.002 0.000 1.132 42 L CA 0.799 55.642 54.840 0.005 0.000 0.850 42 L CB -0.187 41.839 42.059 -0.056 0.000 0.966 42 L HN 0.419 nan 8.230 nan 0.000 0.454 43 E N 1.167 121.361 120.200 -0.009 0.000 2.130 43 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 43 E C 1.648 178.250 176.600 0.004 0.000 0.998 43 E CA 1.631 58.025 56.400 -0.010 0.000 0.806 43 E CB 0.008 29.703 29.700 -0.008 0.000 0.738 43 E HN 0.397 nan 8.360 nan 0.000 0.459 44 S N -0.676 115.035 115.700 0.018 0.000 2.552 44 S HA 0.322 4.791 4.470 -0.002 0.000 0.246 44 S C 0.150 174.780 174.600 0.049 0.000 1.019 44 S CA -0.558 57.658 58.200 0.027 0.000 1.045 44 S CB -0.096 63.120 63.200 0.026 0.000 0.784 44 S HN 0.197 nan 8.310 nan 0.000 0.453 45 L N 0.400 121.659 121.223 0.060 0.000 2.481 45 L HA 0.338 4.677 4.340 -0.002 0.000 0.263 45 L C -2.419 174.495 176.870 0.073 0.000 1.537 45 L CA -1.428 53.481 54.840 0.115 0.000 0.741 45 L CB 1.701 43.889 42.059 0.215 0.000 0.974 45 L HN 0.025 nan 8.230 nan 0.000 0.519 46 P HA -0.203 nan 4.420 nan 0.000 0.217 46 P C 0.936 178.193 177.300 -0.072 0.000 1.148 46 P CA 1.407 64.490 63.100 -0.027 0.000 0.834 46 P CB 0.372 32.052 31.700 -0.033 0.000 0.783 47 E N -1.524 118.579 120.200 -0.161 0.000 2.110 47 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 47 E C 1.414 177.782 176.600 -0.388 0.000 0.988 47 E CA 1.238 57.430 56.400 -0.347 0.000 0.804 47 E CB -1.005 28.333 29.700 -0.603 0.000 0.745 47 E HN 0.352 nan 8.360 nan 0.000 0.458 48 F N 0.024 119.978 119.950 0.007 0.000 2.656 48 F HA 0.370 4.896 4.527 -0.003 0.000 0.291 48 F C 2.128 177.931 175.800 0.005 0.000 1.122 48 F CA 0.270 58.281 58.000 0.019 0.000 1.427 48 F CB -0.380 38.636 39.000 0.028 0.000 1.125 48 F HN 0.004 nan 8.300 nan 0.000 0.583 49 A N 0.172 123.061 122.820 0.115 0.000 2.178 49 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 49 A C 1.821 179.389 177.584 -0.026 0.000 1.157 49 A CA 1.574 53.606 52.037 -0.010 0.000 0.689 49 A CB -0.627 18.347 19.000 -0.043 0.000 0.787 49 A HN 0.341 nan 8.150 nan 0.000 0.465 50 N N -0.594 118.122 118.700 0.028 0.000 2.299 50 N HA 0.165 4.903 4.740 -0.002 0.000 0.187 50 N C 0.074 175.642 175.510 0.096 0.000 1.099 50 N CA 0.068 53.141 53.050 0.039 0.000 0.867 50 N CB 0.170 38.666 38.487 0.015 0.000 0.974 50 N HN 0.415 nan 8.380 nan 0.000 0.477 51 L N 2.200 123.509 121.223 0.144 0.000 2.417 51 L HA 0.253 4.591 4.340 -0.002 0.000 0.268 51 L C -2.011 175.007 176.870 0.247 0.000 1.158 51 L CA -1.501 53.447 54.840 0.180 0.000 0.819 51 L CB 0.156 42.343 42.059 0.214 0.000 1.112 51 L HN -0.244 nan 8.230 nan 0.000 0.458 52 P HA -0.040 nan 4.420 nan 0.000 0.268 52 P C 0.704 178.105 177.300 0.168 0.000 1.205 52 P CA -0.152 63.058 63.100 0.185 0.000 0.771 52 P CB 0.949 32.714 31.700 0.109 0.000 0.858 53 V N 2.767 122.728 119.914 0.077 0.000 2.380 53 V HA -0.280 3.839 4.120 -0.002 0.000 0.251 53 V C 1.564 177.632 176.094 -0.042 0.000 1.063 53 V CA 2.163 64.426 62.300 -0.063 0.000 1.055 53 V CB -0.815 30.771 31.823 -0.396 0.000 0.657 53 V HN 0.521 nan 8.190 nan 0.000 0.455 54 E N -0.196 119.976 120.200 -0.048 0.000 2.268 54 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 54 E C 2.094 178.692 176.600 -0.002 0.000 0.995 54 E CA 1.313 57.685 56.400 -0.046 0.000 0.836 54 E CB -0.141 29.542 29.700 -0.028 0.000 0.763 54 E HN 0.790 nan 8.360 nan 0.000 0.491 55 E N -0.173 120.050 120.200 0.038 0.000 2.140 55 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 55 E C 1.815 178.456 176.600 0.069 0.000 0.973 55 E CA 0.133 56.568 56.400 0.058 0.000 0.829 55 E CB 0.072 29.820 29.700 0.081 0.000 0.781 55 E HN 0.181 nan 8.360 nan 0.000 0.466 56 L N 1.751 123.031 121.223 0.095 0.000 2.083 56 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 56 L C 2.146 179.026 176.870 0.017 0.000 1.083 56 L CA 1.505 56.402 54.840 0.094 0.000 0.752 56 L CB -0.371 41.786 42.059 0.164 0.000 0.899 56 L HN 0.353 nan 8.230 nan 0.000 0.433 57 I N -3.296 117.272 120.570 -0.003 0.000 3.444 57 I HA -0.022 4.147 4.170 -0.002 0.000 0.287 57 I C 1.544 177.634 176.117 -0.045 0.000 1.302 57 I CA 1.087 62.362 61.300 -0.041 0.000 1.368 57 I CB -1.013 36.943 38.000 -0.074 0.000 1.048 57 I HN 0.366 nan 8.210 nan 0.000 0.487 58 T N -2.461 112.080 114.554 -0.022 0.000 3.060 58 T HA 0.230 4.579 4.350 -0.002 0.000 0.249 58 T C 1.088 175.784 174.700 -0.008 0.000 1.079 58 T CA -0.095 61.995 62.100 -0.016 0.000 1.013 58 T CB -0.087 68.781 68.868 0.001 0.000 0.975 58 T HN 0.432 nan 8.240 nan 0.000 0.518 59 K N 0.783 121.176 120.400 -0.012 0.000 2.758 59 K HA 0.446 4.764 4.320 -0.002 0.000 0.208 59 K C 0.905 177.450 176.600 -0.091 0.000 1.091 59 K CA -0.186 56.092 56.287 -0.015 0.000 1.059 59 K CB 0.337 32.866 32.500 0.048 0.000 0.801 59 K HN 0.216 nan 8.250 nan 0.000 0.470 60 L N 0.794 121.966 121.223 -0.085 0.000 2.187 60 L HA -0.213 4.125 4.340 -0.002 0.000 0.213 60 L C 1.454 178.264 176.870 -0.100 0.000 1.100 60 L CA 1.232 56.006 54.840 -0.109 0.000 0.765 60 L CB -0.240 41.777 42.059 -0.069 0.000 0.904 60 L HN 0.321 nan 8.230 nan 0.000 0.437 61 D N -0.193 120.172 120.400 -0.059 0.000 2.219 61 D HA -0.164 4.475 4.640 -0.002 0.000 0.205 61 D C 1.932 178.214 176.300 -0.030 0.000 0.970 61 D CA 0.982 54.961 54.000 -0.035 0.000 0.851 61 D CB -0.017 40.776 40.800 -0.012 0.000 0.943 61 D HN 0.533 nan 8.370 nan 0.000 0.488 62 Q N 0.068 119.844 119.800 -0.040 0.000 2.444 62 Q HA 0.107 4.445 4.340 -0.002 0.000 0.206 62 Q C 0.524 176.503 176.000 -0.034 0.000 0.948 62 Q CA 0.115 55.931 55.803 0.021 0.000 0.946 62 Q CB 0.482 29.302 28.738 0.136 0.000 1.027 62 Q HN 0.268 nan 8.270 nan 0.000 0.513 63 L N 2.612 123.718 121.223 -0.194 0.000 2.375 63 L HA 0.293 4.632 4.340 -0.002 0.000 0.271 63 L C -1.904 174.932 176.870 -0.057 0.000 1.107 63 L CA -2.249 52.453 54.840 -0.229 0.000 0.806 63 L CB 0.193 42.060 42.059 -0.321 0.000 1.146 63 L HN -0.062 nan 8.230 nan 0.000 0.447 64 P HA -0.025 nan 4.420 nan 0.000 0.264 64 P C 0.318 177.619 177.300 0.002 0.000 1.193 64 P CA -0.080 63.033 63.100 0.022 0.000 0.763 64 P CB 1.057 32.784 31.700 0.046 0.000 0.810 65 A N 4.500 127.324 122.820 0.007 0.000 1.985 65 A HA -0.261 4.058 4.320 -0.002 0.000 0.223 65 A C 1.722 179.310 177.584 0.006 0.000 1.189 65 A CA 2.326 54.366 52.037 0.004 0.000 0.658 65 A CB -1.158 17.848 19.000 0.009 0.000 0.820 65 A HN 0.710 nan 8.150 nan 0.000 0.464 66 D N -1.879 118.528 120.400 0.011 0.000 2.363 66 D HA -0.078 4.561 4.640 -0.002 0.000 0.220 66 D C 1.181 177.490 176.300 0.014 0.000 0.994 66 D CA 0.815 54.824 54.000 0.015 0.000 0.890 66 D CB -0.082 40.728 40.800 0.018 0.000 0.906 66 D HN 0.345 nan 8.370 nan 0.000 0.530 67 K N 0.494 120.898 120.400 0.005 0.000 2.391 67 K HA 0.079 4.397 4.320 -0.002 0.000 0.197 67 K C 1.882 178.473 176.600 -0.013 0.000 1.087 67 K CA -0.145 56.143 56.287 0.001 0.000 1.012 67 K CB 0.481 32.978 32.500 -0.004 0.000 0.925 67 K HN 0.105 nan 8.250 nan 0.000 0.547 68 K N 1.265 121.650 120.400 -0.024 0.000 2.034 68 K HA -0.161 4.158 4.320 -0.002 0.000 0.214 68 K C 1.660 178.255 176.600 -0.009 0.000 1.051 68 K CA 2.181 58.448 56.287 -0.032 0.000 0.931 68 K CB 0.029 32.513 32.500 -0.027 0.000 0.715 68 K HN -0.021 nan 8.250 nan 0.000 0.446 69 T N 0.467 115.027 114.554 0.010 0.000 2.737 69 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 69 T C 1.748 176.475 174.700 0.044 0.000 1.038 69 T CA 1.264 63.381 62.100 0.028 0.000 1.144 69 T CB -0.259 68.630 68.868 0.035 0.000 0.866 69 T HN 0.150 nan 8.240 nan 0.000 0.434 70 V N 1.186 121.127 119.914 0.046 0.000 2.392 70 V HA -0.091 4.028 4.120 -0.002 0.000 0.249 70 V C 2.169 178.306 176.094 0.072 0.000 1.059 70 V CA 1.605 63.945 62.300 0.066 0.000 1.051 70 V CB -0.464 31.395 31.823 0.060 0.000 0.658 70 V HN 0.476 nan 8.190 nan 0.000 0.455 71 L N -0.332 120.918 121.223 0.046 0.000 2.179 71 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 71 L C 2.720 179.610 176.870 0.033 0.000 1.096 71 L CA 1.608 56.477 54.840 0.049 0.000 0.779 71 L CB -0.618 41.451 42.059 0.017 0.000 0.922 71 L HN 0.316 nan 8.230 nan 0.000 0.443 72 R N 0.553 121.063 120.500 0.016 0.000 2.083 72 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 72 R C 1.984 178.292 176.300 0.013 0.000 1.137 72 R CA 1.908 58.011 56.100 0.004 0.000 0.951 72 R CB -0.098 30.208 30.300 0.010 0.000 0.851 72 R HN 0.368 nan 8.270 nan 0.000 0.434 73 N N 0.501 119.230 118.700 0.049 0.000 2.135 73 N HA -0.096 4.642 4.740 -0.002 0.000 0.186 73 N C 1.305 176.818 175.510 0.005 0.000 1.027 73 N CA 1.275 54.367 53.050 0.070 0.000 0.849 73 N CB -0.388 38.187 38.487 0.147 0.000 1.002 73 N HN 0.354 nan 8.380 nan 0.000 0.425 74 N N 0.683 119.429 118.700 0.076 0.000 2.305 74 N HA 0.062 4.800 4.740 -0.002 0.000 0.179 74 N C 1.595 177.145 175.510 0.067 0.000 1.019 74 N CA 0.709 53.833 53.050 0.125 0.000 0.869 74 N CB -0.005 38.626 38.487 0.240 0.000 1.000 74 N HN 0.147 nan 8.380 nan 0.000 0.431 75 A N 1.039 123.908 122.820 0.081 0.000 1.930 75 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 75 A C 2.316 179.879 177.584 -0.035 0.000 1.175 75 A CA 1.727 53.816 52.037 0.087 0.000 0.627 75 A CB -1.025 18.041 19.000 0.112 0.000 0.815 75 A HN 0.334 nan 8.150 nan 0.000 0.443 76 G N -0.356 108.389 108.800 -0.091 0.000 2.418 76 G HA2 0.020 3.979 3.960 -0.002 0.000 0.217 76 G HA3 0.020 3.979 3.960 -0.002 0.000 0.217 76 G C 1.530 176.261 174.900 -0.281 0.000 1.158 76 G CA 1.211 46.210 45.100 -0.169 0.000 0.771 76 G HN 0.674 nan 8.290 nan 0.000 0.545 77 G N -0.128 108.401 108.800 -0.452 0.000 2.422 77 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.218 77 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.218 77 G C 1.627 176.307 174.900 -0.366 0.000 1.146 77 G CA 1.431 45.998 45.100 -0.888 0.000 0.769 77 G HN 0.552 nan 8.290 nan 0.000 0.547 78 H N 1.253 120.186 119.070 -0.229 0.000 2.326 78 H HA 0.183 4.737 4.556 -0.003 0.000 0.301 78 H C 2.647 177.936 175.328 -0.066 0.000 1.081 78 H CA 1.736 57.793 56.048 0.015 0.000 1.334 78 H CB -0.470 29.311 29.762 0.033 0.000 1.385 78 H HN 0.253 nan 8.280 nan 0.000 0.504 79 A N 0.778 123.438 122.820 -0.267 0.000 1.877 79 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 79 A C 2.296 179.683 177.584 -0.330 0.000 1.186 79 A CA 1.722 53.558 52.037 -0.335 0.000 0.620 79 A CB -0.507 18.332 19.000 -0.269 0.000 0.822 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 N N -0.341 118.116 118.700 -0.406 0.000 2.084 80 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 80 N C 1.536 176.680 175.510 -0.609 0.000 1.030 80 N CA 1.923 54.574 53.050 -0.665 0.000 0.849 80 N CB -0.738 37.029 38.487 -1.200 0.000 1.012 80 N HN 0.719 nan 8.380 nan 0.000 0.423 81 H N 0.023 118.805 119.070 -0.480 0.000 2.423 81 H HA 0.149 4.704 4.556 -0.002 0.000 0.297 81 H C 2.137 177.102 175.328 -0.605 0.000 1.075 81 H CA 1.244 56.924 56.048 -0.613 0.000 1.342 81 H CB -0.082 29.189 29.762 -0.818 0.000 1.395 81 H HN 0.112 nan 8.280 nan 0.000 0.530 82 S N 0.215 115.830 115.700 -0.142 0.000 2.368 82 S HA -0.137 4.331 4.470 -0.002 0.000 0.225 82 S C 2.141 176.766 174.600 0.041 0.000 1.030 82 S CA 1.115 59.391 58.200 0.126 0.000 0.999 82 S CB -0.313 62.880 63.200 -0.011 0.000 0.844 82 S HN 0.356 nan 8.310 nan 0.000 0.459 83 L N 0.123 121.310 121.223 -0.061 0.000 2.093 83 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 83 L C 2.113 179.025 176.870 0.070 0.000 1.085 83 L CA 1.242 56.082 54.840 -0.000 0.000 0.755 83 L CB -0.269 41.770 42.059 -0.034 0.000 0.904 83 L HN 0.245 nan 8.230 nan 0.000 0.435 84 F N -0.055 119.773 119.950 -0.203 0.000 2.102 84 F HA -0.208 4.318 4.527 -0.003 0.000 0.298 84 F C 1.846 177.651 175.800 0.008 0.000 1.105 84 F CA 1.616 59.520 58.000 -0.159 0.000 1.239 84 F CB -0.698 38.082 39.000 -0.366 0.000 0.991 84 F HN 0.123 nan 8.300 nan 0.000 0.474 85 W N 0.711 122.114 121.300 0.172 0.000 2.338 85 W HA -0.183 4.476 4.660 -0.002 0.000 0.304 85 W C 2.354 178.915 176.519 0.071 0.000 1.212 85 W CA 0.951 58.345 57.345 0.082 0.000 1.264 85 W CB -0.513 28.989 29.460 0.070 0.000 1.142 85 W HN -0.129 nan 8.180 nan 0.000 0.512 86 K N -0.200 120.357 120.400 0.262 0.000 2.365 86 K HA -0.012 4.306 4.320 -0.002 0.000 0.199 86 K C 2.057 178.727 176.600 0.117 0.000 1.045 86 K CA 1.012 57.403 56.287 0.172 0.000 0.962 86 K CB -0.436 32.139 32.500 0.126 0.000 0.759 86 K HN 0.201 nan 8.250 nan 0.000 0.469 87 G N 0.765 109.605 108.800 0.068 0.000 3.088 87 G HA2 0.120 4.078 3.960 -0.002 0.000 0.212 87 G HA3 0.120 4.078 3.960 -0.002 0.000 0.212 87 G C 0.177 175.019 174.900 -0.097 0.000 1.173 87 G CA -0.133 44.965 45.100 -0.005 0.000 0.779 87 G HN -0.000 nan 8.290 nan 0.000 0.540 88 L N 0.006 121.199 121.223 -0.051 0.000 2.346 88 L HA 0.717 5.055 4.340 -0.002 0.000 0.274 88 L C -0.201 176.567 176.870 -0.171 0.000 1.007 88 L CA -0.868 53.873 54.840 -0.165 0.000 0.818 88 L CB 2.359 44.326 42.059 -0.153 0.000 1.284 88 L HN -0.057 nan 8.230 nan 0.000 0.424 89 K N 2.519 122.749 120.400 -0.283 0.000 2.688 89 K HA 0.249 4.567 4.320 -0.002 0.000 0.270 89 K C -1.718 174.751 176.600 -0.219 0.000 1.013 89 K CA -0.769 55.374 56.287 -0.240 0.000 0.924 89 K CB 1.760 34.201 32.500 -0.098 0.000 1.378 89 K HN 0.491 nan 8.250 nan 0.000 0.402 90 K N 0.495 120.790 120.400 -0.175 0.000 2.118 90 K HA 0.421 4.739 4.320 -0.002 0.000 0.264 90 K C 0.673 177.239 176.600 -0.057 0.000 1.000 90 K CA 0.663 56.884 56.287 -0.110 0.000 0.929 90 K CB 1.159 33.628 32.500 -0.052 0.000 1.021 90 K HN 0.849 nan 8.250 nan 0.000 0.463 91 G N 0.804 109.585 108.800 -0.032 0.000 2.159 91 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.256 91 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.256 91 G C 0.245 175.155 174.900 0.017 0.000 0.977 91 G CA 0.652 45.751 45.100 -0.003 0.000 0.652 91 G HN 0.717 nan 8.290 nan 0.000 0.531 92 T N -1.336 113.239 114.554 0.035 0.000 2.881 92 T HA 0.765 5.114 4.350 -0.002 0.000 0.278 92 T C 0.132 174.925 174.700 0.155 0.000 0.982 92 T CA 0.562 62.718 62.100 0.094 0.000 0.989 92 T CB 2.144 71.084 68.868 0.120 0.000 1.058 92 T HN 1.350 nan 8.240 nan 0.000 0.529 93 T N 0.072 114.703 114.554 0.129 0.000 2.916 93 T HA 0.530 4.879 4.350 -0.002 0.000 0.298 93 T C -0.702 173.900 174.700 -0.163 0.000 1.031 93 T CA -1.007 61.095 62.100 0.004 0.000 0.993 93 T CB 1.294 70.133 68.868 -0.047 0.000 1.045 93 T HN 0.718 nan 8.240 nan 0.000 0.454 94 L N 3.608 124.471 121.223 -0.600 0.000 2.462 94 L HA 0.491 4.830 4.340 -0.002 0.000 0.272 94 L C 0.208 176.820 176.870 -0.431 0.000 1.166 94 L CA 1.033 55.358 54.840 -0.858 0.000 0.880 94 L CB -0.357 40.811 42.059 -1.485 0.000 1.142 94 L HN 1.011 nan 8.230 nan 0.000 0.473 95 Q N 3.695 123.321 119.800 -0.291 0.000 2.869 95 Q HA 0.642 4.980 4.340 -0.002 0.000 0.322 95 Q C 0.028 175.957 176.000 -0.118 0.000 0.832 95 Q CA -0.677 55.017 55.803 -0.182 0.000 0.791 95 Q CB 0.362 29.029 28.738 -0.118 0.000 1.412 95 Q HN 1.046 nan 8.270 nan 0.000 0.483 96 G N 0.855 109.610 108.800 -0.075 0.000 2.569 96 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.259 96 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.259 96 G C 0.043 174.929 174.900 -0.024 0.000 1.263 96 G CA 0.500 45.583 45.100 -0.029 0.000 0.928 96 G HN 0.774 nan 8.290 nan 0.000 0.572 97 D N -0.316 120.111 120.400 0.044 0.000 2.144 97 D HA -0.075 4.563 4.640 -0.002 0.000 0.199 97 D C 2.574 178.876 176.300 0.003 0.000 0.984 97 D CA 1.479 55.541 54.000 0.104 0.000 0.834 97 D CB -0.093 40.855 40.800 0.247 0.000 0.955 97 D HN 0.301 nan 8.370 nan 0.000 0.465 98 L N 1.510 122.664 121.223 -0.116 0.000 2.017 98 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 98 L C 2.169 178.801 176.870 -0.398 0.000 1.073 98 L CA 1.794 56.346 54.840 -0.480 0.000 0.745 98 L CB -0.475 41.402 42.059 -0.303 0.000 0.894 98 L HN -0.164 nan 8.230 nan 0.000 0.432 99 K N -0.767 119.457 120.400 -0.294 0.000 2.097 99 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 99 K C 1.947 178.421 176.600 -0.211 0.000 1.049 99 K CA 1.330 57.436 56.287 -0.302 0.000 0.933 99 K CB -0.213 32.124 32.500 -0.271 0.000 0.717 99 K HN 0.457 nan 8.250 nan 0.000 0.442 100 A N 0.917 123.650 122.820 -0.145 0.000 1.898 100 A HA -0.039 4.279 4.320 -0.002 0.000 0.216 100 A C 2.328 179.867 177.584 -0.074 0.000 1.181 100 A CA 1.653 53.641 52.037 -0.082 0.000 0.620 100 A CB -0.792 18.188 19.000 -0.032 0.000 0.819 100 A HN 0.463 nan 8.150 nan 0.000 0.442 101 A N -0.154 122.600 122.820 -0.110 0.000 1.933 101 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 101 A C 2.115 179.650 177.584 -0.082 0.000 1.175 101 A CA 1.480 53.465 52.037 -0.086 0.000 0.628 101 A CB -0.566 18.320 19.000 -0.191 0.000 0.814 101 A HN 0.498 nan 8.150 nan 0.000 0.444 102 I N -0.399 120.081 120.570 -0.149 0.000 2.202 102 I HA -0.247 3.921 4.170 -0.002 0.000 0.242 102 I C 2.437 178.606 176.117 0.087 0.000 1.091 102 I CA 1.588 62.861 61.300 -0.045 0.000 1.368 102 I CB -0.412 37.390 38.000 -0.330 0.000 1.058 102 I HN 0.438 nan 8.210 nan 0.000 0.410 103 E N 0.281 120.473 120.200 -0.013 0.000 2.150 103 E HA -0.239 4.109 4.350 -0.002 0.000 0.193 103 E C 2.221 178.838 176.600 0.028 0.000 0.985 103 E CA 0.682 57.092 56.400 0.017 0.000 0.814 103 E CB -0.145 29.537 29.700 -0.031 0.000 0.752 103 E HN 0.383 nan 8.360 nan 0.000 0.466 104 R N 1.015 121.518 120.500 0.004 0.000 2.066 104 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 104 R C 1.178 177.458 176.300 -0.033 0.000 1.131 104 R CA 1.606 57.702 56.100 -0.007 0.000 0.955 104 R CB 0.144 30.441 30.300 -0.005 0.000 0.851 104 R HN 0.076 nan 8.270 nan 0.000 0.432 105 D N -1.028 119.331 120.400 -0.068 0.000 2.333 105 D HA -0.037 4.602 4.640 -0.002 0.000 0.208 105 D C 0.756 176.790 176.300 -0.443 0.000 0.984 105 D CA 0.795 54.642 54.000 -0.255 0.000 0.873 105 D CB 0.273 40.862 40.800 -0.351 0.000 0.935 105 D HN 0.242 nan 8.370 nan 0.000 0.521 106 F N -0.768 119.210 119.950 0.048 0.000 2.728 106 F HA 0.298 4.824 4.527 -0.002 0.000 0.314 106 F C 1.934 177.767 175.800 0.055 0.000 1.094 106 F CA 0.205 58.257 58.000 0.085 0.000 1.217 106 F CB 1.135 40.233 39.000 0.162 0.000 1.056 106 F HN 0.023 nan 8.300 nan 0.000 0.577 107 G N 0.532 109.423 108.800 0.153 0.000 2.420 107 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.221 107 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.221 107 G C 0.327 175.272 174.900 0.075 0.000 1.117 107 G CA 0.239 45.394 45.100 0.092 0.000 0.657 107 G HN 0.825 nan 8.290 nan 0.000 0.512 108 S N -1.982 113.783 115.700 0.107 0.000 2.615 108 S HA 0.607 5.075 4.470 -0.002 0.000 0.268 108 S C 0.675 175.304 174.600 0.049 0.000 1.146 108 S CA 0.362 58.588 58.200 0.043 0.000 0.818 108 S CB 1.407 64.615 63.200 0.012 0.000 1.111 108 S HN 1.084 nan 8.310 nan 0.000 0.465 109 V N 1.397 121.290 119.914 -0.034 0.000 2.407 109 V HA -0.135 3.983 4.120 -0.002 0.000 0.248 109 V C 2.097 178.156 176.094 -0.058 0.000 1.055 109 V CA 2.282 64.543 62.300 -0.065 0.000 1.049 109 V CB -0.890 30.823 31.823 -0.183 0.000 0.662 109 V HN 0.896 nan 8.190 nan 0.000 0.455 110 D N 0.130 120.480 120.400 -0.083 0.000 2.117 110 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 110 D C 2.030 178.288 176.300 -0.070 0.000 0.987 110 D CA 1.087 55.021 54.000 -0.109 0.000 0.829 110 D CB -0.278 40.474 40.800 -0.080 0.000 0.961 110 D HN 0.393 nan 8.370 nan 0.000 0.460 111 N N 0.589 119.295 118.700 0.010 0.000 2.120 111 N HA -0.144 4.594 4.740 -0.002 0.000 0.188 111 N C 1.757 177.284 175.510 0.027 0.000 1.024 111 N CA 0.417 53.505 53.050 0.063 0.000 0.852 111 N CB -0.543 38.038 38.487 0.156 0.000 1.003 111 N HN 0.192 nan 8.380 nan 0.000 0.424 112 F N 2.453 122.304 119.950 -0.166 0.000 2.069 112 F HA -0.147 4.379 4.527 -0.003 0.000 0.298 112 F C 2.073 177.724 175.800 -0.249 0.000 1.113 112 F CA 1.539 59.235 58.000 -0.506 0.000 1.214 112 F CB -0.333 38.308 39.000 -0.598 0.000 0.978 112 F HN -0.116 nan 8.300 nan 0.000 0.474 113 K N 0.357 120.354 120.400 -0.672 0.000 2.063 113 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 113 K C 2.347 178.844 176.600 -0.171 0.000 1.048 113 K CA 1.387 57.285 56.287 -0.649 0.000 0.928 113 K CB -0.682 31.361 32.500 -0.761 0.000 0.713 113 K HN 0.404 nan 8.250 nan 0.000 0.442 114 A N 1.346 124.088 122.820 -0.131 0.000 1.902 114 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 114 A C 2.057 179.639 177.584 -0.004 0.000 1.181 114 A CA 1.701 53.725 52.037 -0.023 0.000 0.623 114 A CB -0.374 18.619 19.000 -0.012 0.000 0.818 114 A HN 0.219 nan 8.150 nan 0.000 0.443 115 E N -0.924 119.254 120.200 -0.037 0.000 2.072 115 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 115 E C 1.615 178.219 176.600 0.008 0.000 0.985 115 E CA 1.189 57.602 56.400 0.021 0.000 0.801 115 E CB -0.425 29.333 29.700 0.098 0.000 0.750 115 E HN 0.577 nan 8.360 nan 0.000 0.452 116 F N 1.305 121.119 119.950 -0.227 0.000 2.146 116 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 116 F C 2.003 177.765 175.800 -0.063 0.000 1.096 116 F CA 1.616 59.527 58.000 -0.147 0.000 1.275 116 F CB -0.003 38.855 39.000 -0.237 0.000 1.008 116 F HN 0.043 nan 8.300 nan 0.000 0.480 117 E N 0.013 120.306 120.200 0.155 0.000 2.077 117 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 117 E C 2.172 178.730 176.600 -0.070 0.000 0.989 117 E CA 1.373 57.807 56.400 0.057 0.000 0.800 117 E CB -0.198 29.595 29.700 0.154 0.000 0.746 117 E HN 0.365 nan 8.360 nan 0.000 0.452 118 K N 0.588 120.961 120.400 -0.045 0.000 2.026 118 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 118 K C 2.120 178.663 176.600 -0.095 0.000 1.048 118 K CA 1.177 57.434 56.287 -0.049 0.000 0.929 118 K CB -0.092 32.401 32.500 -0.011 0.000 0.713 118 K HN 0.072 nan 8.250 nan 0.000 0.439 119 A N 0.914 123.649 122.820 -0.142 0.000 1.902 119 A HA -0.110 4.208 4.320 -0.002 0.000 0.217 119 A C 2.304 179.734 177.584 -0.257 0.000 1.181 119 A CA 1.909 53.840 52.037 -0.176 0.000 0.623 119 A CB -0.818 18.060 19.000 -0.203 0.000 0.818 119 A HN 0.471 nan 8.150 nan 0.000 0.443 120 A N -0.361 122.217 122.820 -0.403 0.000 1.930 120 A HA 0.217 4.535 4.320 -0.002 0.000 0.217 120 A C 2.437 179.868 177.584 -0.255 0.000 1.175 120 A CA 1.950 53.739 52.037 -0.412 0.000 0.627 120 A CB -0.832 17.848 19.000 -0.534 0.000 0.815 120 A HN 1.024 nan 8.150 nan 0.000 0.443 121 A N 0.017 122.724 122.820 -0.189 0.000 2.016 121 A HA 0.042 4.360 4.320 -0.002 0.000 0.217 121 A C 2.314 179.854 177.584 -0.073 0.000 1.162 121 A CA 1.787 53.748 52.037 -0.127 0.000 0.662 121 A CB -0.631 18.313 19.000 -0.093 0.000 0.812 121 A HN 0.932 nan 8.150 nan 0.000 0.450 122 S N -0.822 114.840 115.700 -0.064 0.000 2.558 122 S HA 0.088 4.556 4.470 -0.002 0.000 0.217 122 S C 0.977 175.583 174.600 0.010 0.000 0.975 122 S CA 0.076 58.267 58.200 -0.015 0.000 0.912 122 S CB -0.286 62.903 63.200 -0.018 0.000 0.776 122 S HN 0.379 nan 8.310 nan 0.000 0.526 123 R N 1.859 122.337 120.500 -0.038 0.000 2.345 123 R HA 0.290 4.629 4.340 -0.002 0.000 0.331 123 R C -0.978 175.322 176.300 0.001 0.000 1.067 123 R CA -1.215 54.868 56.100 -0.028 0.000 0.962 123 R CB -1.421 28.820 30.300 -0.099 0.000 0.987 123 R HN 0.292 nan 8.270 nan 0.000 0.451 124 F N 5.263 125.155 119.950 -0.096 0.000 2.438 124 F HA 0.480 5.006 4.527 -0.002 0.000 0.356 124 F C 1.190 176.909 175.800 -0.135 0.000 1.099 124 F CA 1.377 59.317 58.000 -0.100 0.000 1.185 124 F CB 0.662 39.617 39.000 -0.076 0.000 1.115 124 F HN 0.895 nan 8.300 nan 0.000 0.526 125 G N 3.288 111.637 108.800 -0.752 0.000 2.527 125 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.227 125 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.227 125 G C -0.795 173.786 174.900 -0.533 0.000 1.291 125 G CA -0.455 44.273 45.100 -0.620 0.000 0.904 125 G HN 0.820 nan 8.290 nan 0.000 0.577 126 S N 0.499 115.813 115.700 -0.644 0.000 2.562 126 S HA 0.783 5.252 4.470 -0.002 0.000 0.275 126 S C 0.735 174.972 174.600 -0.606 0.000 1.281 126 S CA 0.836 58.439 58.200 -0.995 0.000 1.045 126 S CB 1.152 63.192 63.200 -1.933 0.000 0.962 126 S HN 2.187 nan 8.310 nan 0.000 0.503 127 G N 0.781 109.319 108.800 -0.438 0.000 2.325 127 G HA2 0.476 4.434 3.960 -0.002 0.000 0.295 127 G HA3 0.476 4.434 3.960 -0.002 0.000 0.295 127 G C -2.592 172.238 174.900 -0.116 0.000 1.274 127 G CA -0.860 44.235 45.100 -0.010 0.000 0.857 127 G HN 0.553 nan 8.290 nan 0.000 0.499 128 W N -0.403 120.808 121.300 -0.149 0.000 3.033 128 W HA 0.763 5.421 4.660 -0.002 0.000 0.336 128 W C 0.003 176.160 176.519 -0.603 0.000 1.173 128 W CA -0.277 56.775 57.345 -0.489 0.000 1.185 128 W CB 2.513 31.524 29.460 -0.748 0.000 1.425 128 W HN 0.933 nan 8.180 nan 0.000 0.536 129 A N 1.692 124.167 122.820 -0.575 0.000 2.331 129 A HA 0.902 5.221 4.320 -0.002 0.000 0.320 129 A C -1.915 175.391 177.584 -0.464 0.000 1.138 129 A CA -0.541 51.163 52.037 -0.554 0.000 0.790 129 A CB 0.502 18.972 19.000 -0.883 0.000 1.206 129 A HN 0.619 nan 8.150 nan 0.000 0.470 130 W N 0.949 122.335 121.300 0.143 0.000 2.882 130 W HA 0.617 5.275 4.660 -0.002 0.000 0.345 130 W C -0.780 176.018 176.519 0.465 0.000 1.125 130 W CA -0.751 56.792 57.345 0.330 0.000 1.167 130 W CB 1.777 31.340 29.460 0.171 0.000 1.431 130 W HN 0.518 nan 8.180 nan 0.000 0.543 131 L N 4.057 125.719 121.223 0.732 0.000 2.316 131 L HA 0.760 5.099 4.340 -0.002 0.000 0.280 131 L C -0.586 176.541 176.870 0.427 0.000 1.006 131 L CA -0.891 54.308 54.840 0.599 0.000 0.836 131 L CB 0.424 42.797 42.059 0.524 0.000 1.221 131 L HN 0.352 nan 8.230 nan 0.000 0.418 132 V N 2.891 123.026 119.914 0.367 0.000 3.019 132 V HA 0.695 4.813 4.120 -0.002 0.000 0.317 132 V C -0.963 175.293 176.094 0.270 0.000 1.094 132 V CA -0.986 61.463 62.300 0.248 0.000 1.000 132 V CB 1.926 33.839 31.823 0.150 0.000 1.060 132 V HN 0.749 nan 8.190 nan 0.000 0.443 133 L N 2.484 123.875 121.223 0.279 0.000 2.298 133 L HA 0.752 5.091 4.340 -0.002 0.000 0.284 133 L C -0.390 176.605 176.870 0.208 0.000 1.013 133 L CA -0.124 54.889 54.840 0.290 0.000 0.824 133 L CB 0.896 43.186 42.059 0.385 0.000 1.221 133 L HN 0.998 nan 8.230 nan 0.000 0.418 134 K N 3.961 124.454 120.400 0.154 0.000 2.535 134 K HA 0.583 4.902 4.320 -0.002 0.000 0.250 134 K C 0.191 176.834 176.600 0.073 0.000 0.948 134 K CA -0.109 56.239 56.287 0.102 0.000 0.796 134 K CB 1.502 34.055 32.500 0.089 0.000 1.216 134 K HN 0.834 nan 8.250 nan 0.000 0.432 135 G N 4.321 113.150 108.800 0.050 0.000 2.295 135 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.287 135 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.287 135 G C -0.016 174.906 174.900 0.037 0.000 1.055 135 G CA 0.557 45.676 45.100 0.033 0.000 0.922 135 G HN 1.012 nan 8.290 nan 0.000 0.503 136 D N -1.965 118.461 120.400 0.044 0.000 3.067 136 D HA -0.170 4.468 4.640 -0.002 0.000 0.216 136 D C 0.734 177.086 176.300 0.086 0.000 1.162 136 D CA 2.108 56.140 54.000 0.053 0.000 0.960 136 D CB -0.617 40.199 40.800 0.025 0.000 1.129 136 D HN 0.805 nan 8.370 nan 0.000 0.408 137 K N -0.102 120.350 120.400 0.087 0.000 2.318 137 K HA 0.620 4.939 4.320 -0.002 0.000 0.249 137 K C 0.192 176.860 176.600 0.113 0.000 0.942 137 K CA -0.774 55.557 56.287 0.073 0.000 0.808 137 K CB 2.221 34.733 32.500 0.019 0.000 1.189 137 K HN -0.098 nan 8.250 nan 0.000 0.428 138 L N 1.804 123.089 121.223 0.104 0.000 2.375 138 L HA 0.634 4.973 4.340 -0.002 0.000 0.271 138 L C -0.129 176.843 176.870 0.170 0.000 1.107 138 L CA -0.375 54.581 54.840 0.193 0.000 0.806 138 L CB 1.378 43.588 42.059 0.251 0.000 1.146 138 L HN 0.768 nan 8.230 nan 0.000 0.447 139 A N 2.452 125.475 122.820 0.339 0.000 2.594 139 A HA 0.714 5.032 4.320 -0.002 0.000 0.295 139 A C -1.379 176.520 177.584 0.525 0.000 1.071 139 A CA -0.466 51.802 52.037 0.386 0.000 0.685 139 A CB 1.796 20.924 19.000 0.213 0.000 1.285 139 A HN 0.309 nan 8.150 nan 0.000 0.405 140 V N 1.806 122.051 119.914 0.551 0.000 2.394 140 V HA 0.639 4.757 4.120 -0.002 0.000 0.282 140 V C 0.040 176.319 176.094 0.307 0.000 1.031 140 V CA -0.019 62.563 62.300 0.471 0.000 0.881 140 V CB 1.039 33.123 31.823 0.436 0.000 0.982 140 V HN 1.372 nan 8.190 nan 0.000 0.451 141 V N 2.310 122.404 119.914 0.300 0.000 3.181 141 V HA 1.021 5.140 4.120 -0.002 0.000 0.308 141 V C -0.474 175.787 176.094 0.278 0.000 1.214 141 V CA -0.602 61.843 62.300 0.242 0.000 1.053 141 V CB 2.220 34.178 31.823 0.224 0.000 1.069 141 V HN 0.899 nan 8.190 nan 0.000 0.441 142 S N 0.315 116.155 115.700 0.233 0.000 2.595 142 S HA 0.947 5.415 4.470 -0.002 0.000 0.281 142 S C -0.429 174.340 174.600 0.283 0.000 1.117 142 S CA 0.007 58.345 58.200 0.230 0.000 0.873 142 S CB 1.942 65.164 63.200 0.036 0.000 1.108 142 S HN 2.115 nan 8.310 nan 0.000 0.477 143 T N -1.152 113.620 114.554 0.363 0.000 2.901 143 T HA 0.871 5.220 4.350 -0.002 0.000 0.293 143 T C -0.112 174.740 174.700 0.253 0.000 1.084 143 T CA -0.719 61.569 62.100 0.312 0.000 1.008 143 T CB 1.216 70.323 68.868 0.398 0.000 1.170 143 T HN 1.378 nan 8.240 nan 0.000 0.509 144 A N 1.701 124.633 122.820 0.187 0.000 2.293 144 A HA 0.729 5.047 4.320 -0.002 0.000 0.302 144 A C 0.910 178.629 177.584 0.224 0.000 1.119 144 A CA -0.569 51.548 52.037 0.134 0.000 0.823 144 A CB -0.377 18.664 19.000 0.069 0.000 1.097 144 A HN 1.039 nan 8.150 nan 0.000 0.491 145 N N -0.015 118.793 118.700 0.180 0.000 1.211 145 N HA -0.215 4.523 4.740 -0.002 0.000 0.135 145 N C 0.188 176.183 175.510 0.807 0.000 0.603 145 N CA 1.918 55.225 53.050 0.429 0.000 0.964 145 N CB -0.623 38.040 38.487 0.293 0.000 1.307 145 N HN 0.747 nan 8.380 nan 0.000 0.501 146 Q N 1.954 122.060 119.800 0.511 0.000 2.175 146 Q HA 0.263 4.601 4.340 -0.002 0.000 0.225 146 Q C -0.878 175.172 176.000 0.083 0.000 0.837 146 Q CA 0.030 55.999 55.803 0.277 0.000 1.032 146 Q CB -0.006 28.738 28.738 0.009 0.000 1.137 146 Q HN 0.415 nan 8.270 nan 0.000 0.483 147 D N 0.972 121.461 120.400 0.149 0.000 2.362 147 D HA 0.140 4.779 4.640 -0.002 0.000 0.242 147 D C -0.063 176.231 176.300 -0.010 0.000 1.132 147 D CA 0.336 54.366 54.000 0.051 0.000 0.907 147 D CB 1.192 42.040 40.800 0.080 0.000 1.195 147 D HN -0.074 nan 8.370 nan 0.000 0.429 148 S N 0.492 116.095 115.700 -0.162 0.000 2.548 148 S HA 0.433 4.901 4.470 -0.002 0.000 0.286 148 S C -2.144 172.202 174.600 -0.424 0.000 1.098 148 S CA -1.586 56.359 58.200 -0.426 0.000 0.930 148 S CB 2.000 64.912 63.200 -0.481 0.000 1.070 148 S HN 0.086 nan 8.310 nan 0.000 0.480 149 P HA -0.048 nan 4.420 nan 0.000 0.223 149 P C 1.412 178.550 177.300 -0.270 0.000 1.144 149 P CA 0.775 63.636 63.100 -0.398 0.000 0.783 149 P CB -0.006 31.408 31.700 -0.477 0.000 0.771 150 L N -1.517 119.518 121.223 -0.312 0.000 2.362 150 L HA -0.022 4.317 4.340 -0.002 0.000 0.219 150 L C 2.574 179.370 176.870 -0.123 0.000 1.134 150 L CA 1.011 55.742 54.840 -0.181 0.000 0.807 150 L CB -0.690 41.256 42.059 -0.189 0.000 0.927 150 L HN -0.041 nan 8.230 nan 0.000 0.447 151 M N -0.852 118.665 119.600 -0.137 0.000 2.562 151 M HA 0.137 4.616 4.480 -0.002 0.000 0.257 151 M C 0.946 177.210 176.300 -0.060 0.000 1.099 151 M CA 0.579 55.826 55.300 -0.088 0.000 1.099 151 M CB -0.036 32.514 32.600 -0.085 0.000 1.427 151 M HN 0.301 nan 8.290 nan 0.000 0.489 152 G N 0.542 109.303 108.800 -0.064 0.000 2.662 152 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 152 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 152 G C -0.147 174.736 174.900 -0.029 0.000 1.271 152 G CA -0.355 44.722 45.100 -0.038 0.000 0.816 152 G HN 0.362 nan 8.290 nan 0.000 0.608 153 E N 0.026 120.217 120.200 -0.015 0.000 2.106 153 E HA 0.038 4.387 4.350 -0.002 0.000 0.192 153 E C 2.915 179.515 176.600 0.000 0.000 0.984 153 E CA 1.822 58.220 56.400 -0.004 0.000 0.806 153 E CB -0.194 29.508 29.700 0.004 0.000 0.750 153 E HN 0.978 nan 8.360 nan 0.000 0.458 154 A N 0.593 123.412 122.820 -0.002 0.000 1.908 154 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 154 A C 2.058 179.643 177.584 0.001 0.000 1.181 154 A CA 1.368 53.406 52.037 0.001 0.000 0.627 154 A CB -0.437 18.563 19.000 -0.000 0.000 0.818 154 A HN 0.269 nan 8.150 nan 0.000 0.445 155 I N -0.694 119.873 120.570 -0.005 0.000 2.512 155 I HA -0.102 4.067 4.170 -0.002 0.000 0.247 155 I C 2.621 178.740 176.117 0.003 0.000 1.094 155 I CA 1.362 62.660 61.300 -0.003 0.000 1.427 155 I CB -0.112 37.879 38.000 -0.014 0.000 1.149 155 I HN 0.459 nan 8.210 nan 0.000 0.438 156 S N -0.023 115.675 115.700 -0.005 0.000 2.524 156 S HA 0.208 4.677 4.470 -0.002 0.000 0.216 156 S C 1.659 176.274 174.600 0.025 0.000 0.987 156 S CA 0.481 58.686 58.200 0.008 0.000 0.909 156 S CB 0.651 63.838 63.200 -0.022 0.000 0.781 156 S HN 0.599 nan 8.310 nan 0.000 0.521 157 G N 0.493 109.304 108.800 0.017 0.000 2.179 157 G HA2 0.043 4.001 3.960 -0.002 0.000 0.260 157 G HA3 0.043 4.001 3.960 -0.002 0.000 0.260 157 G C 0.158 175.076 174.900 0.030 0.000 0.977 157 G CA -0.047 45.070 45.100 0.027 0.000 0.641 157 G HN 1.497 nan 8.290 nan 0.000 0.533 158 A N -1.204 121.624 122.820 0.014 0.000 2.593 158 A HA 1.073 5.392 4.320 -0.002 0.000 0.290 158 A C -0.068 177.499 177.584 -0.027 0.000 1.126 158 A CA 0.610 52.653 52.037 0.010 0.000 0.695 158 A CB 1.435 20.452 19.000 0.028 0.000 1.290 158 A HN 2.045 nan 8.150 nan 0.000 0.414 159 S N -1.138 114.549 115.700 -0.021 0.000 2.625 159 S HA 0.962 5.431 4.470 -0.002 0.000 0.271 159 S C -0.164 174.427 174.600 -0.015 0.000 1.161 159 S CA 0.036 58.216 58.200 -0.034 0.000 0.820 159 S CB 1.004 64.199 63.200 -0.008 0.000 1.137 159 S HN 2.874 nan 8.310 nan 0.000 0.470 160 G N -0.081 108.717 108.800 -0.004 0.000 2.392 160 G HA2 0.302 4.260 3.960 -0.002 0.000 0.677 160 G HA3 0.302 4.260 3.960 -0.002 0.000 0.677 160 G C -1.464 173.476 174.900 0.066 0.000 1.334 160 G CA -0.731 44.402 45.100 0.055 0.000 0.961 160 G HN 1.481 nan 8.290 nan 0.000 0.616 161 F N 2.373 122.313 119.950 -0.015 0.000 2.411 161 F HA 0.641 5.166 4.527 -0.002 0.000 0.355 161 F C -1.923 173.884 175.800 0.012 0.000 1.117 161 F CA -2.586 55.401 58.000 -0.021 0.000 1.139 161 F CB 1.608 40.614 39.000 0.011 0.000 1.120 161 F HN 0.224 nan 8.300 nan 0.000 0.493 162 P HA 0.040 nan 4.420 nan 0.000 0.266 162 P C 0.452 177.484 177.300 -0.446 0.000 1.215 162 P CA 0.176 63.019 63.100 -0.429 0.000 0.763 162 P CB 0.559 31.971 31.700 -0.479 0.000 0.806 163 I N 2.576 123.126 120.570 -0.034 0.000 2.628 163 I HA 0.201 4.369 4.170 -0.002 0.000 0.255 163 I C 1.044 177.234 176.117 0.121 0.000 1.119 163 I CA 1.415 62.766 61.300 0.085 0.000 1.448 163 I CB -0.358 37.776 38.000 0.223 0.000 1.133 163 I HN 0.381 nan 8.210 nan 0.000 0.438 164 M N 0.127 119.855 119.600 0.214 0.000 2.562 164 M HA 0.538 5.016 4.480 -0.002 0.000 0.281 164 M C -1.845 174.689 176.300 0.390 0.000 1.195 164 M CA -0.284 55.155 55.300 0.232 0.000 0.888 164 M CB 2.084 34.749 32.600 0.108 0.000 1.731 164 M HN 0.050 nan 8.290 nan 0.000 0.493 165 G N 2.243 111.251 108.800 0.347 0.000 2.690 165 G HA2 0.668 4.626 3.960 -0.002 0.000 0.293 165 G HA3 0.668 4.626 3.960 -0.002 0.000 0.293 165 G C -2.702 172.278 174.900 0.133 0.000 1.399 165 G CA -0.633 44.576 45.100 0.182 0.000 0.890 165 G HN 0.744 nan 8.290 nan 0.000 0.485 166 L N 0.833 121.965 121.223 -0.152 0.000 2.356 166 L HA 0.611 4.949 4.340 -0.002 0.000 0.277 166 L C -0.960 175.415 176.870 -0.825 0.000 0.996 166 L CA -0.846 53.693 54.840 -0.501 0.000 0.822 166 L CB 1.979 43.587 42.059 -0.751 0.000 1.256 166 L HN 0.467 nan 8.230 nan 0.000 0.413 167 D N 3.363 122.934 120.400 -1.381 0.000 2.339 167 D HA 0.186 4.825 4.640 -0.002 0.000 0.256 167 D C 0.559 176.305 176.300 -0.923 0.000 1.214 167 D CA 0.035 52.824 54.000 -2.018 0.000 0.877 167 D CB 1.232 40.663 40.800 -2.282 0.000 1.111 167 D HN 0.404 nan 8.370 nan 0.000 0.478 168 V N 1.581 121.050 119.914 -0.742 0.000 3.121 168 V HA 0.379 4.498 4.120 -0.002 0.000 0.344 168 V C 0.222 176.170 176.094 -0.243 0.000 1.390 168 V CA -1.019 61.094 62.300 -0.313 0.000 1.177 168 V CB -1.144 30.513 31.823 -0.276 0.000 1.163 168 V HN 0.263 nan 8.190 nan 0.000 0.484 169 W N 1.540 122.402 121.300 -0.730 0.000 2.158 169 W HA 0.353 5.011 4.660 -0.003 0.000 0.339 169 W C 1.575 177.553 176.519 -0.903 0.000 1.294 169 W CA -0.053 56.828 57.345 -0.773 0.000 1.231 169 W CB 0.468 29.271 29.460 -1.095 0.000 1.143 169 W HN 0.248 nan 8.180 nan 0.000 0.571 170 E N 0.433 120.248 120.200 -0.641 0.000 2.209 170 E HA -0.279 4.070 4.350 -0.002 0.000 0.196 170 E C 1.946 178.034 176.600 -0.853 0.000 0.993 170 E CA 1.559 57.372 56.400 -0.977 0.000 0.819 170 E CB -0.260 29.040 29.700 -0.667 0.000 0.745 170 E HN 0.638 nan 8.360 nan 0.000 0.477 171 H N -0.627 118.157 119.070 -0.477 0.000 2.489 171 H HA 0.103 4.657 4.556 -0.002 0.000 0.293 171 H C 1.757 176.739 175.328 -0.576 0.000 1.066 171 H CA 0.825 56.598 56.048 -0.458 0.000 1.305 171 H CB -0.000 29.433 29.762 -0.547 0.000 1.386 171 H HN 0.114 nan 8.280 nan 0.000 0.551 172 A N 0.861 123.287 122.820 -0.658 0.000 2.167 172 A HA -0.037 4.281 4.320 -0.002 0.000 0.214 172 A C 1.193 178.465 177.584 -0.520 0.000 1.151 172 A CA 0.744 52.455 52.037 -0.544 0.000 0.735 172 A CB -0.535 18.142 19.000 -0.538 0.000 0.802 172 A HN 0.767 nan 8.150 nan 0.000 0.467 173 Y N -7.394 112.569 120.300 -0.562 0.000 2.795 173 Y HA 0.392 4.940 4.550 -0.002 0.000 0.274 173 Y C 1.116 176.979 175.900 -0.063 0.000 1.035 173 Y CA -0.931 56.887 58.100 -0.471 0.000 1.252 173 Y CB -0.491 37.230 38.460 -1.231 0.000 1.399 173 Y HN 0.000 nan 8.280 nan 0.000 0.579 174 Y N 1.458 121.540 120.300 -0.364 0.000 2.263 174 Y HA -0.040 4.508 4.550 -0.003 0.000 0.292 174 Y C 2.022 177.904 175.900 -0.030 0.000 1.130 174 Y CA 1.825 59.823 58.100 -0.170 0.000 1.179 174 Y CB -0.053 38.245 38.460 -0.269 0.000 0.998 174 Y HN 0.235 nan 8.280 nan 0.000 0.532 175 L N -0.109 121.146 121.223 0.053 0.000 2.079 175 L HA -0.264 4.074 4.340 -0.002 0.000 0.210 175 L C 2.431 179.265 176.870 -0.060 0.000 1.081 175 L CA 2.017 56.865 54.840 0.014 0.000 0.752 175 L CB -0.369 41.711 42.059 0.035 0.000 0.896 175 L HN 0.153 nan 8.230 nan 0.000 0.433 176 K N -0.496 119.862 120.400 -0.070 0.000 2.214 176 K HA 0.004 4.323 4.320 -0.002 0.000 0.201 176 K C 1.660 178.033 176.600 -0.380 0.000 1.049 176 K CA 0.574 56.702 56.287 -0.264 0.000 0.978 176 K CB 0.188 32.443 32.500 -0.408 0.000 0.842 176 K HN 0.090 nan 8.250 nan 0.000 0.474 177 F N 1.515 121.438 119.950 -0.044 0.000 2.721 177 F HA 0.223 4.749 4.527 -0.001 0.000 0.301 177 F C 0.698 176.390 175.800 -0.180 0.000 1.096 177 F CA -0.475 57.497 58.000 -0.047 0.000 1.308 177 F CB 0.218 39.238 39.000 0.034 0.000 1.086 177 F HN 0.006 nan 8.300 nan 0.000 0.587 178 Q N 0.826 120.439 119.800 -0.310 0.000 1.918 178 Q HA -0.362 3.976 4.340 -0.002 0.000 0.390 178 Q C 1.570 177.255 176.000 -0.525 0.000 0.761 178 Q CA 2.017 57.174 55.803 -1.077 0.000 0.885 178 Q CB -1.353 27.011 28.738 -0.624 0.000 3.219 178 Q HN 0.449 nan 8.270 nan 0.000 0.778 179 N N 0.962 119.564 118.700 -0.165 0.000 2.494 179 N HA -0.101 4.638 4.740 -0.002 0.000 0.182 179 N C -0.143 175.431 175.510 0.107 0.000 1.076 179 N CA 0.792 53.934 53.050 0.152 0.000 0.908 179 N CB -0.032 38.530 38.487 0.126 0.000 0.967 179 N HN 0.349 nan 8.380 nan 0.000 0.449 180 R N 1.601 122.139 120.500 0.062 0.000 4.154 180 R HA 0.143 4.482 4.340 -0.002 0.000 0.186 180 R C 1.312 177.530 176.300 -0.137 0.000 1.750 180 R CA -0.219 55.893 56.100 0.021 0.000 1.431 180 R CB 0.045 30.401 30.300 0.093 0.000 1.383 180 R HN 0.267 nan 8.270 nan 0.000 0.788 181 R N 1.684 122.008 120.500 -0.293 0.000 2.105 181 R HA -0.112 4.226 4.340 -0.002 0.000 0.239 181 R C -0.869 175.195 176.300 -0.392 0.000 1.135 181 R CA 1.360 57.059 56.100 -0.669 0.000 0.967 181 R CB -0.523 29.436 30.300 -0.569 0.000 0.861 181 R HN 0.238 nan 8.270 nan 0.000 0.442 182 P HA -0.127 nan 4.420 nan 0.000 0.216 182 P C 0.332 177.558 177.300 -0.124 0.000 1.150 182 P CA 1.381 64.399 63.100 -0.137 0.000 0.837 182 P CB -0.039 31.624 31.700 -0.063 0.000 0.786 183 D N -2.025 118.321 120.400 -0.090 0.000 2.144 183 D HA -0.177 4.461 4.640 -0.002 0.000 0.200 183 D C 1.845 178.013 176.300 -0.219 0.000 0.978 183 D CA 1.047 55.045 54.000 -0.002 0.000 0.833 183 D CB -0.915 40.022 40.800 0.229 0.000 0.961 183 D HN 0.217 nan 8.370 nan 0.000 0.470 184 Y N 1.671 121.467 120.300 -0.841 0.000 2.145 184 Y HA -0.146 4.403 4.550 -0.002 0.000 0.286 184 Y C 2.120 177.724 175.900 -0.493 0.000 1.145 184 Y CA 1.163 58.523 58.100 -1.232 0.000 1.148 184 Y CB -0.499 37.129 38.460 -1.387 0.000 0.981 184 Y HN -0.111 nan 8.280 nan 0.000 0.507 185 I N 0.314 120.548 120.570 -0.559 0.000 2.226 185 I HA -0.328 3.840 4.170 -0.002 0.000 0.245 185 I C 2.329 178.219 176.117 -0.379 0.000 1.100 185 I CA 1.734 62.723 61.300 -0.519 0.000 1.374 185 I CB -0.427 37.379 38.000 -0.322 0.000 1.057 185 I HN 0.181 nan 8.210 nan 0.000 0.413 186 K N 0.355 120.656 120.400 -0.165 0.000 2.097 186 K HA -0.137 4.181 4.320 -0.002 0.000 0.205 186 K C 2.030 178.641 176.600 0.019 0.000 1.050 186 K CA 0.928 57.234 56.287 0.033 0.000 0.938 186 K CB -0.056 32.514 32.500 0.118 0.000 0.718 186 K HN 0.224 nan 8.250 nan 0.000 0.442 187 E N 0.335 120.536 120.200 0.003 0.000 2.204 187 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 187 E C 1.710 178.262 176.600 -0.079 0.000 0.990 187 E CA 0.704 57.160 56.400 0.092 0.000 0.821 187 E CB -0.136 29.783 29.700 0.365 0.000 0.750 187 E HN 0.238 nan 8.360 nan 0.000 0.477 188 F N 0.174 119.893 119.950 -0.386 0.000 2.161 188 F HA -0.200 4.326 4.527 -0.003 0.000 0.300 188 F C 1.694 177.181 175.800 -0.521 0.000 1.089 188 F CA 1.282 58.953 58.000 -0.549 0.000 1.282 188 F CB -0.629 37.943 39.000 -0.713 0.000 1.010 188 F HN 0.024 nan 8.300 nan 0.000 0.485 189 W N 0.624 121.720 121.300 -0.340 0.000 2.387 189 W HA -0.198 4.461 4.660 -0.002 0.000 0.272 189 W C 2.000 178.276 176.519 -0.406 0.000 1.224 189 W CA 0.600 57.713 57.345 -0.387 0.000 1.210 189 W CB -0.502 28.871 29.460 -0.145 0.000 1.125 189 W HN -0.027 nan 8.180 nan 0.000 0.572 190 N N 0.037 118.564 118.700 -0.289 0.000 2.446 190 N HA -0.071 4.667 4.740 -0.002 0.000 0.179 190 N C 1.374 176.561 175.510 -0.540 0.000 1.054 190 N CA 1.549 54.313 53.050 -0.477 0.000 0.905 190 N CB 0.066 37.954 38.487 -0.997 0.000 0.973 190 N HN 0.220 nan 8.380 nan 0.000 0.448 191 V N -2.786 116.750 119.914 -0.631 0.000 3.346 191 V HA 0.300 4.418 4.120 -0.002 0.000 0.309 191 V C 0.496 176.193 176.094 -0.662 0.000 1.457 191 V CA -0.373 61.567 62.300 -0.600 0.000 1.069 191 V CB -0.062 31.338 31.823 -0.706 0.000 0.944 191 V HN -0.264 nan 8.190 nan 0.000 0.449 192 V N 2.942 122.321 119.914 -0.891 0.000 2.529 192 V HA 0.192 4.311 4.120 -0.002 0.000 0.292 192 V C 0.714 176.323 176.094 -0.809 0.000 1.028 192 V CA 0.265 61.926 62.300 -1.065 0.000 1.074 192 V CB 0.549 31.474 31.823 -1.498 0.000 0.958 192 V HN 0.582 nan 8.190 nan 0.000 0.481 193 N N 4.125 122.497 118.700 -0.547 0.000 2.508 193 N HA 0.102 4.841 4.740 -0.002 0.000 0.253 193 N C 0.547 175.897 175.510 -0.266 0.000 1.145 193 N CA -0.121 52.746 53.050 -0.304 0.000 0.973 193 N CB 0.200 38.605 38.487 -0.137 0.000 1.305 193 N HN 0.719 nan 8.380 nan 0.000 0.506 194 W N 1.587 122.847 121.300 -0.066 0.000 2.425 194 W HA -0.066 4.592 4.660 -0.002 0.000 0.277 194 W C 1.487 177.996 176.519 -0.016 0.000 1.231 194 W CA -0.102 57.214 57.345 -0.049 0.000 1.248 194 W CB 0.340 29.758 29.460 -0.070 0.000 1.117 194 W HN 0.422 nan 8.180 nan 0.000 0.568 195 D N 0.204 120.713 120.400 0.181 0.000 2.097 195 D HA -0.198 4.440 4.640 -0.002 0.000 0.197 195 D C 1.807 178.179 176.300 0.120 0.000 0.984 195 D CA 1.584 55.663 54.000 0.132 0.000 0.826 195 D CB -0.567 40.287 40.800 0.091 0.000 0.973 195 D HN 0.163 nan 8.370 nan 0.000 0.460 196 E N 1.102 121.355 120.200 0.088 0.000 2.106 196 E HA -0.068 4.280 4.350 -0.002 0.000 0.192 196 E C 1.888 178.558 176.600 0.118 0.000 0.984 196 E CA 1.267 57.720 56.400 0.089 0.000 0.806 196 E CB -0.291 29.445 29.700 0.060 0.000 0.750 196 E HN 0.154 nan 8.360 nan 0.000 0.458 197 A N 0.764 123.652 122.820 0.114 0.000 1.902 197 A HA -0.049 4.269 4.320 -0.002 0.000 0.217 197 A C 2.442 180.167 177.584 0.236 0.000 1.181 197 A CA 2.074 54.208 52.037 0.160 0.000 0.623 197 A CB -1.017 18.078 19.000 0.159 0.000 0.818 197 A HN 0.379 nan 8.150 nan 0.000 0.443 198 A N -0.159 122.800 122.820 0.231 0.000 1.902 198 A HA 0.177 4.495 4.320 -0.002 0.000 0.217 198 A C 2.508 180.246 177.584 0.257 0.000 1.181 198 A CA 2.048 54.232 52.037 0.245 0.000 0.623 198 A CB -1.021 18.088 19.000 0.181 0.000 0.818 198 A HN 1.044 nan 8.150 nan 0.000 0.443 199 A N -0.014 122.921 122.820 0.192 0.000 1.883 199 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 199 A C 2.250 179.949 177.584 0.192 0.000 1.186 199 A CA 1.652 53.786 52.037 0.160 0.000 0.624 199 A CB -0.496 18.579 19.000 0.125 0.000 0.822 199 A HN 0.555 nan 8.150 nan 0.000 0.444 200 R N -2.103 118.542 120.500 0.241 0.000 2.096 200 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 200 R C 1.971 178.520 176.300 0.415 0.000 1.127 200 R CA 1.446 57.749 56.100 0.337 0.000 0.968 200 R CB -0.462 30.023 30.300 0.307 0.000 0.861 200 R HN 0.586 nan 8.270 nan 0.000 0.440 201 F N 1.438 121.517 119.950 0.214 0.000 2.171 201 F HA -0.098 4.428 4.527 -0.003 0.000 0.300 201 F C 2.161 178.025 175.800 0.108 0.000 1.090 201 F CA 1.116 59.223 58.000 0.179 0.000 1.293 201 F CB -0.279 38.802 39.000 0.136 0.000 1.013 201 F HN -0.040 nan 8.300 nan 0.000 0.486 202 A N 0.193 123.035 122.820 0.037 0.000 1.897 202 A HA 0.065 4.383 4.320 -0.002 0.000 0.215 202 A C 2.412 179.925 177.584 -0.119 0.000 1.181 202 A CA 1.469 53.450 52.037 -0.093 0.000 0.620 202 A CB -1.449 17.567 19.000 0.026 0.000 0.821 202 A HN 0.444 nan 8.150 nan 0.000 0.443 203 A N -1.252 121.541 122.820 -0.044 0.000 1.898 203 A HA -0.002 4.316 4.320 -0.002 0.000 0.216 203 A C 1.473 178.924 177.584 -0.222 0.000 1.181 203 A CA 1.817 53.803 52.037 -0.085 0.000 0.620 203 A CB -0.350 18.645 19.000 -0.008 0.000 0.819 203 A HN 0.520 nan 8.150 nan 0.000 0.442 204 K N -2.621 117.602 120.400 -0.294 0.000 3.529 204 K HA -0.204 4.114 4.320 -0.002 0.000 0.313 204 K C -0.137 175.856 176.600 -1.012 0.000 1.316 204 K CA 1.819 57.793 56.287 -0.521 0.000 0.988 204 K CB -1.104 31.190 32.500 -0.344 0.000 1.252 204 K HN 0.633 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.813 120.400 -0.979 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 205 K CA 0.000 55.798 56.287 -0.815 0.000 0.838 205 K CB 0.000 32.281 32.500 -0.365 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543