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 3ot7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 Y N 2.073 122.407 120.300 0.057 0.000 2.316 2 Y HA 0.679 5.227 4.550 -0.003 0.000 0.324 2 Y C 1.351 177.246 175.900 -0.009 0.000 1.267 2 Y CA -0.787 57.353 58.100 0.068 0.000 1.311 2 Y CB 0.808 39.279 38.460 0.017 0.000 1.267 2 Y HN 0.781 nan 8.280 nan 0.000 0.516 3 T N -0.565 114.103 114.554 0.189 0.000 2.900 3 T HA 0.500 4.848 4.350 -0.003 0.000 0.295 3 T C -1.062 173.637 174.700 -0.001 0.000 1.044 3 T CA -1.022 61.111 62.100 0.055 0.000 0.995 3 T CB 1.468 70.377 68.868 0.069 0.000 1.072 3 T HN 0.470 nan 8.240 nan 0.000 0.473 4 L N 4.327 125.490 121.223 -0.101 0.000 2.477 4 L HA 0.378 4.716 4.340 -0.003 0.000 0.272 4 L C -1.979 174.894 176.870 0.006 0.000 1.157 4 L CA -1.163 53.566 54.840 -0.184 0.000 0.889 4 L CB -0.107 41.769 42.059 -0.305 0.000 1.158 4 L HN 0.525 nan 8.230 nan 0.000 0.473 5 P HA 0.130 nan 4.420 nan 0.000 0.271 5 P C -0.872 176.518 177.300 0.149 0.000 1.216 5 P CA -0.379 62.828 63.100 0.177 0.000 0.776 5 P CB 0.626 32.494 31.700 0.281 0.000 0.881 6 S N 2.430 118.154 115.700 0.039 0.000 2.576 6 S HA 0.191 4.659 4.470 -0.003 0.000 0.276 6 S C 0.408 174.848 174.600 -0.266 0.000 1.339 6 S CA -0.799 57.362 58.200 -0.066 0.000 1.039 6 S CB 0.091 63.244 63.200 -0.079 0.000 0.902 6 S HN 0.310 nan 8.310 nan 0.000 0.516 7 L N 2.903 123.774 121.223 -0.587 0.000 2.456 7 L HA 0.306 4.644 4.340 -0.003 0.000 0.272 7 L C -1.256 175.204 176.870 -0.684 0.000 1.189 7 L CA -1.494 52.820 54.840 -0.877 0.000 0.846 7 L CB -0.020 41.306 42.059 -1.221 0.000 1.111 7 L HN 0.581 nan 8.230 nan 0.000 0.475 8 P HA 0.032 nan 4.420 nan 0.000 0.253 8 P C -1.466 175.663 177.300 -0.285 0.000 1.281 8 P CA 0.520 63.383 63.100 -0.394 0.000 0.792 8 P CB -0.152 31.453 31.700 -0.159 0.000 1.193 9 Y N -3.894 116.305 120.300 -0.169 0.000 2.741 9 Y HA 0.662 5.209 4.550 -0.004 0.000 0.339 9 Y C -0.637 175.114 175.900 -0.248 0.000 1.226 9 Y CA -2.442 55.566 58.100 -0.152 0.000 1.072 9 Y CB -0.108 38.295 38.460 -0.095 0.000 1.331 9 Y HN -0.093 nan 8.280 nan 0.000 0.453 10 A N 0.205 123.056 122.820 0.051 0.000 2.386 10 A HA 0.329 4.648 4.320 -0.003 0.000 0.246 10 A C -0.104 177.483 177.584 0.005 0.000 1.089 10 A CA -0.202 51.786 52.037 -0.081 0.000 0.790 10 A CB -0.273 18.727 19.000 -0.001 0.000 1.042 10 A HN 0.821 nan 8.150 nan 0.000 0.497 11 Y N 0.135 120.481 120.300 0.076 0.000 2.403 11 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 11 Y C 1.749 177.724 175.900 0.125 0.000 1.143 11 Y CA 1.794 59.950 58.100 0.093 0.000 1.257 11 Y CB -0.125 38.367 38.460 0.054 0.000 0.984 11 Y HN 0.760 nan 8.280 nan 0.000 0.550 12 D N -1.389 119.141 120.400 0.217 0.000 2.363 12 D HA 0.146 4.784 4.640 -0.003 0.000 0.214 12 D C 1.659 178.012 176.300 0.090 0.000 1.093 12 D CA 0.578 54.668 54.000 0.150 0.000 0.837 12 D CB -0.410 40.457 40.800 0.111 0.000 0.948 12 D HN 0.143 nan 8.370 nan 0.000 0.507 13 A N 0.358 123.223 122.820 0.074 0.000 2.172 13 A HA 0.067 4.385 4.320 -0.003 0.000 0.216 13 A C 1.923 179.441 177.584 -0.111 0.000 1.154 13 A CA 0.556 52.575 52.037 -0.030 0.000 0.701 13 A CB -0.474 18.493 19.000 -0.054 0.000 0.789 13 A HN 0.359 nan 8.150 nan 0.000 0.465 14 L N -0.478 120.715 121.223 -0.049 0.000 2.693 14 L HA 0.156 4.494 4.340 -0.003 0.000 0.235 14 L C 0.038 176.952 176.870 0.073 0.000 1.127 14 L CA -0.408 54.412 54.840 -0.033 0.000 0.914 14 L CB -0.007 42.026 42.059 -0.044 0.000 1.193 14 L HN 0.188 nan 8.230 nan 0.000 0.502 15 E N 2.450 122.684 120.200 0.056 0.000 2.415 15 E HA 0.026 4.374 4.350 -0.003 0.000 0.262 15 E C -1.673 174.844 176.600 -0.137 0.000 1.038 15 E CA -1.122 55.281 56.400 0.004 0.000 0.921 15 E CB 0.629 30.340 29.700 0.019 0.000 0.950 15 E HN -0.009 nan 8.360 nan 0.000 0.438 16 P HA 0.061 nan 4.420 nan 0.000 0.253 16 P C 0.323 177.494 177.300 -0.214 0.000 1.459 16 P CA 0.415 63.371 63.100 -0.240 0.000 0.908 16 P CB 0.234 31.787 31.700 -0.245 0.000 1.470 17 H N -0.577 118.572 119.070 0.132 0.000 2.316 17 H HA 0.172 4.726 4.556 -0.003 0.000 0.314 17 H C 0.410 176.079 175.328 0.568 0.000 1.057 17 H CA 0.560 56.741 56.048 0.222 0.000 1.402 17 H CB -0.432 29.325 29.762 -0.009 0.000 1.443 17 H HN 0.079 nan 8.280 nan 0.000 0.559 18 F N 3.457 123.623 119.950 0.359 0.000 2.420 18 F HA 0.156 4.681 4.527 -0.003 0.000 0.342 18 F C 0.622 176.590 175.800 0.280 0.000 1.113 18 F CA -2.013 56.225 58.000 0.396 0.000 1.059 18 F CB 0.737 39.976 39.000 0.399 0.000 1.128 18 F HN 0.143 nan 8.300 nan 0.000 0.475 19 D N 3.035 123.689 120.400 0.424 0.000 2.350 19 D HA 0.060 4.698 4.640 -0.003 0.000 0.249 19 D C 0.704 177.153 176.300 0.248 0.000 1.119 19 D CA -0.346 53.800 54.000 0.244 0.000 0.886 19 D CB 1.457 42.337 40.800 0.135 0.000 1.195 19 D HN 0.708 nan 8.370 nan 0.000 0.437 20 K N 1.692 122.207 120.400 0.192 0.000 2.097 20 K HA -0.285 4.033 4.320 -0.003 0.000 0.206 20 K C 1.874 178.551 176.600 0.128 0.000 1.049 20 K CA 0.926 57.329 56.287 0.194 0.000 0.933 20 K CB -0.181 32.419 32.500 0.166 0.000 0.717 20 K HN 0.503 nan 8.250 nan 0.000 0.442 21 Q N 0.950 120.803 119.800 0.087 0.000 2.061 21 Q HA -0.152 4.186 4.340 -0.003 0.000 0.204 21 Q C 1.650 177.685 176.000 0.058 0.000 0.984 21 Q CA 2.317 58.144 55.803 0.039 0.000 0.846 21 Q CB -0.144 28.612 28.738 0.030 0.000 0.902 21 Q HN 0.456 nan 8.270 nan 0.000 0.421 22 T N 1.032 115.664 114.554 0.130 0.000 2.737 22 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 22 T C 1.852 176.733 174.700 0.301 0.000 1.038 22 T CA 1.278 63.492 62.100 0.190 0.000 1.144 22 T CB -0.087 68.905 68.868 0.207 0.000 0.866 22 T HN 0.265 nan 8.240 nan 0.000 0.434 23 M N 1.156 120.963 119.600 0.345 0.000 2.106 23 M HA -0.133 4.345 4.480 -0.003 0.000 0.259 23 M C 2.274 178.684 176.300 0.183 0.000 1.068 23 M CA 1.576 57.129 55.300 0.422 0.000 1.100 23 M CB -1.045 31.836 32.600 0.469 0.000 1.351 23 M HN 0.392 nan 8.290 nan 0.000 0.404 24 E N 0.459 120.559 120.200 -0.167 0.000 2.047 24 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 24 E C 2.041 178.482 176.600 -0.265 0.000 0.987 24 E CA 0.974 56.927 56.400 -0.744 0.000 0.799 24 E CB 0.040 29.269 29.700 -0.786 0.000 0.752 24 E HN 0.477 nan 8.360 nan 0.000 0.449 25 I N 0.016 120.544 120.570 -0.070 0.000 2.202 25 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 25 I C 2.511 178.701 176.117 0.122 0.000 1.091 25 I CA 1.388 62.675 61.300 -0.022 0.000 1.368 25 I CB -0.475 37.527 38.000 0.003 0.000 1.058 25 I HN 0.293 nan 8.210 nan 0.000 0.410 26 H N -0.289 118.907 119.070 0.209 0.000 2.353 26 H HA -0.281 4.273 4.556 -0.003 0.000 0.298 26 H C 2.445 178.056 175.328 0.472 0.000 1.103 26 H CA 2.008 58.299 56.048 0.404 0.000 1.293 26 H CB 0.087 30.235 29.762 0.644 0.000 1.372 26 H HN 0.391 nan 8.280 nan 0.000 0.501 27 H N -0.650 118.645 119.070 0.375 0.000 2.306 27 H HA -0.083 4.471 4.556 -0.003 0.000 0.307 27 H C 2.282 177.665 175.328 0.092 0.000 1.061 27 H CA 1.772 57.952 56.048 0.220 0.000 1.359 27 H CB 0.016 29.686 29.762 -0.152 0.000 1.407 27 H HN 0.506 nan 8.280 nan 0.000 0.517 28 T N -1.290 113.179 114.554 -0.142 0.000 3.055 28 T HA 0.025 4.373 4.350 -0.003 0.000 0.265 28 T C 1.541 176.102 174.700 -0.230 0.000 1.111 28 T CA 0.429 62.378 62.100 -0.252 0.000 1.118 28 T CB 0.240 69.010 68.868 -0.163 0.000 0.909 28 T HN 0.129 nan 8.240 nan 0.000 0.501 29 K N 0.257 120.521 120.400 -0.228 0.000 2.267 29 K HA 0.241 4.560 4.320 -0.003 0.000 0.213 29 K C 2.357 178.692 176.600 -0.443 0.000 1.060 29 K CA 0.700 56.778 56.287 -0.348 0.000 0.935 29 K CB -0.755 31.478 32.500 -0.445 0.000 1.096 29 K HN 0.369 nan 8.250 nan 0.000 0.468 30 H N 0.614 119.509 119.070 -0.292 0.000 2.270 30 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 30 H C 2.225 177.161 175.328 -0.654 0.000 1.077 30 H CA 1.760 57.477 56.048 -0.550 0.000 1.294 30 H CB -0.419 28.948 29.762 -0.657 0.000 1.371 30 H HN 0.443 nan 8.280 nan 0.000 0.491 31 H N 0.402 119.307 119.070 -0.276 0.000 2.353 31 H HA -0.162 4.392 4.556 -0.003 0.000 0.300 31 H C 2.475 177.711 175.328 -0.153 0.000 1.090 31 H CA 1.174 57.131 56.048 -0.153 0.000 1.327 31 H CB 0.428 30.324 29.762 0.223 0.000 1.383 31 H HN 0.167 nan 8.280 nan 0.000 0.508 32 Q N 0.272 119.973 119.800 -0.166 0.000 2.096 32 Q HA -0.116 4.222 4.340 -0.003 0.000 0.204 32 Q C 2.225 178.117 176.000 -0.180 0.000 0.982 32 Q CA 2.307 57.973 55.803 -0.228 0.000 0.850 32 Q CB -0.392 28.198 28.738 -0.247 0.000 0.901 32 Q HN 0.379 nan 8.270 nan 0.000 0.422 33 T N -0.055 114.342 114.554 -0.263 0.000 2.746 33 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 33 T C 1.105 175.734 174.700 -0.119 0.000 1.039 33 T CA 1.497 63.451 62.100 -0.244 0.000 1.142 33 T CB -0.401 68.261 68.868 -0.343 0.000 0.866 33 T HN 0.332 nan 8.240 nan 0.000 0.444 34 Y N 1.069 121.395 120.300 0.043 0.000 2.200 34 Y HA -0.045 4.503 4.550 -0.002 0.000 0.290 34 Y C 2.569 178.521 175.900 0.086 0.000 1.137 34 Y CA -0.419 57.735 58.100 0.091 0.000 1.163 34 Y CB -1.364 37.178 38.460 0.137 0.000 0.988 34 Y HN 0.021 nan 8.280 nan 0.000 0.518 35 V N 0.713 120.710 119.914 0.139 0.000 2.255 35 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 35 V C 2.052 178.179 176.094 0.056 0.000 1.051 35 V CA 2.172 64.470 62.300 -0.004 0.000 1.018 35 V CB -0.714 30.995 31.823 -0.189 0.000 0.641 35 V HN 0.389 nan 8.190 nan 0.000 0.445 36 N N 0.891 119.596 118.700 0.007 0.000 2.104 36 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 36 N C 1.615 177.148 175.510 0.038 0.000 1.024 36 N CA 1.582 54.634 53.050 0.003 0.000 0.853 36 N CB -0.619 37.850 38.487 -0.031 0.000 1.008 36 N HN 0.472 nan 8.380 nan 0.000 0.424 37 N N 0.490 119.234 118.700 0.073 0.000 2.354 37 N HA 0.066 4.805 4.740 -0.003 0.000 0.179 37 N C 1.557 177.134 175.510 0.112 0.000 1.021 37 N CA 0.787 53.890 53.050 0.089 0.000 0.887 37 N CB -0.265 38.289 38.487 0.112 0.000 0.974 37 N HN 0.225 nan 8.380 nan 0.000 0.437 38 A N 1.602 124.521 122.820 0.166 0.000 1.873 38 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 38 A C 2.035 179.674 177.584 0.092 0.000 1.186 38 A CA 1.296 53.450 52.037 0.195 0.000 0.616 38 A CB -0.506 18.727 19.000 0.388 0.000 0.823 38 A HN 0.187 nan 8.150 nan 0.000 0.442 39 N N 0.613 119.345 118.700 0.054 0.000 2.104 39 N HA -0.146 4.592 4.740 -0.003 0.000 0.190 39 N C 1.877 177.375 175.510 -0.021 0.000 1.024 39 N CA 1.674 54.697 53.050 -0.044 0.000 0.853 39 N CB -0.663 37.801 38.487 -0.038 0.000 1.008 39 N HN 0.475 nan 8.380 nan 0.000 0.424 40 A N 0.853 123.678 122.820 0.008 0.000 1.883 40 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 40 A C 2.286 179.878 177.584 0.012 0.000 1.186 40 A CA 2.128 54.171 52.037 0.009 0.000 0.624 40 A CB -0.887 18.123 19.000 0.017 0.000 0.822 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 A N -1.088 121.746 122.820 0.023 0.000 2.066 41 A HA 0.203 4.522 4.320 -0.003 0.000 0.218 41 A C 1.907 179.499 177.584 0.013 0.000 1.157 41 A CA 1.069 53.119 52.037 0.022 0.000 0.670 41 A CB -0.363 18.657 19.000 0.033 0.000 0.804 41 A HN 0.457 nan 8.150 nan 0.000 0.453 42 L N -0.989 120.233 121.223 -0.001 0.000 2.567 42 L HA 0.031 4.369 4.340 -0.003 0.000 0.225 42 L C 2.163 179.030 176.870 -0.005 0.000 1.119 42 L CA 0.599 55.434 54.840 -0.008 0.000 0.871 42 L CB -0.009 42.008 42.059 -0.071 0.000 1.036 42 L HN 0.466 nan 8.230 nan 0.000 0.459 43 E N 0.841 121.037 120.200 -0.007 0.000 2.070 43 E HA -0.219 4.129 4.350 -0.003 0.000 0.197 43 E C 1.964 178.569 176.600 0.009 0.000 1.004 43 E CA 2.059 58.456 56.400 -0.005 0.000 0.805 43 E CB 0.016 29.714 29.700 -0.003 0.000 0.744 43 E HN 0.290 nan 8.360 nan 0.000 0.451 44 S N -0.664 115.049 115.700 0.021 0.000 2.522 44 S HA 0.056 4.524 4.470 -0.003 0.000 0.227 44 S C 0.006 174.637 174.600 0.052 0.000 0.986 44 S CA 0.179 58.397 58.200 0.031 0.000 0.929 44 S CB 0.166 63.385 63.200 0.032 0.000 0.769 44 S HN 0.121 nan 8.310 nan 0.000 0.529 45 L N 1.930 123.196 121.223 0.072 0.000 2.504 45 L HA 0.396 4.734 4.340 -0.003 0.000 0.249 45 L C -2.089 174.842 176.870 0.103 0.000 1.120 45 L CA -1.854 53.068 54.840 0.138 0.000 0.997 45 L CB 0.798 42.999 42.059 0.236 0.000 1.349 45 L HN -0.098 nan 8.230 nan 0.000 0.439 46 P HA -0.149 nan 4.420 nan 0.000 0.217 46 P C 1.373 178.659 177.300 -0.023 0.000 1.151 46 P CA 0.888 63.991 63.100 0.006 0.000 0.828 46 P CB 0.274 31.969 31.700 -0.008 0.000 0.788 47 E N -0.312 119.838 120.200 -0.084 0.000 2.118 47 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 47 E C 1.525 177.966 176.600 -0.265 0.000 0.992 47 E CA 1.529 57.795 56.400 -0.223 0.000 0.804 47 E CB -1.261 28.213 29.700 -0.377 0.000 0.741 47 E HN 0.249 nan 8.360 nan 0.000 0.458 48 F N 1.422 121.376 119.950 0.008 0.000 2.317 48 F HA 0.329 4.854 4.527 -0.003 0.000 0.290 48 F C 2.774 178.576 175.800 0.004 0.000 1.075 48 F CA 0.608 58.619 58.000 0.018 0.000 1.380 48 F CB -0.714 38.300 39.000 0.023 0.000 1.093 48 F HN 0.079 nan 8.300 nan 0.000 0.524 49 A N 0.300 123.207 122.820 0.144 0.000 2.032 49 A HA -0.198 4.120 4.320 -0.003 0.000 0.221 49 A C 1.630 179.208 177.584 -0.010 0.000 1.165 49 A CA 1.872 53.909 52.037 0.001 0.000 0.645 49 A CB -0.732 18.250 19.000 -0.031 0.000 0.807 49 A HN 0.357 nan 8.150 nan 0.000 0.453 50 N N -0.276 118.443 118.700 0.032 0.000 2.322 50 N HA 0.194 4.933 4.740 -0.003 0.000 0.194 50 N C -0.074 175.482 175.510 0.078 0.000 1.126 50 N CA 0.188 53.260 53.050 0.037 0.000 0.845 50 N CB -0.009 38.485 38.487 0.012 0.000 0.976 50 N HN 0.479 nan 8.380 nan 0.000 0.475 51 L N 0.913 122.211 121.223 0.126 0.000 2.379 51 L HA 0.455 4.794 4.340 -0.003 0.000 0.269 51 L C -1.924 175.078 176.870 0.219 0.000 1.084 51 L CA -1.894 53.039 54.840 0.155 0.000 0.802 51 L CB 0.177 42.348 42.059 0.187 0.000 1.175 51 L HN -0.244 nan 8.230 nan 0.000 0.448 52 P HA -0.050 nan 4.420 nan 0.000 0.270 52 P C 0.548 177.958 177.300 0.184 0.000 1.227 52 P CA -0.226 62.975 63.100 0.169 0.000 0.788 52 P CB 0.825 32.582 31.700 0.095 0.000 0.926 53 V N 0.816 120.769 119.914 0.065 0.000 2.535 53 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 53 V C 1.630 177.699 176.094 -0.041 0.000 1.045 53 V CA 1.798 64.068 62.300 -0.050 0.000 1.058 53 V CB -0.931 30.602 31.823 -0.485 0.000 0.689 53 V HN 0.435 nan 8.190 nan 0.000 0.461 54 E N 0.169 120.335 120.200 -0.056 0.000 2.268 54 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 54 E C 2.023 178.625 176.600 0.003 0.000 0.995 54 E CA 1.314 57.688 56.400 -0.043 0.000 0.836 54 E CB -0.092 29.593 29.700 -0.025 0.000 0.763 54 E HN 0.804 nan 8.360 nan 0.000 0.491 55 E N 0.160 120.384 120.200 0.040 0.000 2.086 55 E HA -0.124 4.224 4.350 -0.003 0.000 0.190 55 E C 1.901 178.552 176.600 0.085 0.000 0.975 55 E CA 0.329 56.766 56.400 0.063 0.000 0.813 55 E CB 0.010 29.757 29.700 0.079 0.000 0.768 55 E HN 0.203 nan 8.360 nan 0.000 0.457 56 L N 2.085 123.379 121.223 0.119 0.000 2.042 56 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 56 L C 2.284 179.196 176.870 0.071 0.000 1.076 56 L CA 1.780 56.708 54.840 0.146 0.000 0.749 56 L CB -0.592 41.596 42.059 0.216 0.000 0.893 56 L HN 0.443 nan 8.230 nan 0.000 0.432 57 I N -2.868 117.722 120.570 0.033 0.000 3.334 57 I HA -0.066 4.103 4.170 -0.003 0.000 0.282 57 I C 1.478 177.586 176.117 -0.016 0.000 1.313 57 I CA 1.197 62.491 61.300 -0.009 0.000 1.396 57 I CB -1.103 36.868 38.000 -0.049 0.000 1.054 57 I HN 0.413 nan 8.210 nan 0.000 0.495 58 T N -2.277 112.281 114.554 0.006 0.000 3.144 58 T HA 0.274 4.622 4.350 -0.003 0.000 0.249 58 T C 0.796 175.510 174.700 0.024 0.000 1.089 58 T CA -0.239 61.864 62.100 0.006 0.000 0.989 58 T CB -0.165 68.710 68.868 0.012 0.000 0.992 58 T HN 0.502 nan 8.240 nan 0.000 0.540 59 K N 0.518 120.937 120.400 0.032 0.000 2.895 59 K HA 0.390 4.708 4.320 -0.003 0.000 0.200 59 K C 0.704 177.303 176.600 -0.002 0.000 1.133 59 K CA -0.120 56.198 56.287 0.051 0.000 1.060 59 K CB 0.423 33.002 32.500 0.131 0.000 0.735 59 K HN 0.172 nan 8.250 nan 0.000 0.451 60 L N 0.701 121.905 121.223 -0.032 0.000 2.265 60 L HA -0.164 4.174 4.340 -0.003 0.000 0.215 60 L C 1.256 178.086 176.870 -0.067 0.000 1.117 60 L CA 1.198 55.994 54.840 -0.073 0.000 0.782 60 L CB -0.199 41.831 42.059 -0.049 0.000 0.914 60 L HN 0.291 nan 8.230 nan 0.000 0.441 61 D N -0.294 120.090 120.400 -0.027 0.000 2.347 61 D HA -0.107 4.531 4.640 -0.003 0.000 0.215 61 D C 1.718 178.021 176.300 0.005 0.000 0.976 61 D CA 0.701 54.694 54.000 -0.011 0.000 0.884 61 D CB 0.123 40.926 40.800 0.004 0.000 0.915 61 D HN 0.538 nan 8.370 nan 0.000 0.526 62 Q N 0.141 119.952 119.800 0.020 0.000 2.360 62 Q HA 0.163 4.501 4.340 -0.003 0.000 0.202 62 Q C 0.582 176.614 176.000 0.054 0.000 0.915 62 Q CA 0.002 55.866 55.803 0.102 0.000 0.943 62 Q CB 0.870 29.745 28.738 0.229 0.000 1.064 62 Q HN 0.242 nan 8.270 nan 0.000 0.511 63 L N 2.077 123.199 121.223 -0.168 0.000 2.395 63 L HA 0.248 4.586 4.340 -0.003 0.000 0.269 63 L C -1.962 174.850 176.870 -0.096 0.000 1.133 63 L CA -2.094 52.558 54.840 -0.313 0.000 0.812 63 L CB 0.230 42.066 42.059 -0.372 0.000 1.125 63 L HN -0.114 nan 8.230 nan 0.000 0.452 64 P HA -0.097 nan 4.420 nan 0.000 0.267 64 P C 0.072 177.360 177.300 -0.021 0.000 1.195 64 P CA 0.144 63.242 63.100 -0.002 0.000 0.773 64 P CB 0.611 32.320 31.700 0.014 0.000 0.837 65 A N 2.731 125.549 122.820 -0.004 0.000 1.972 65 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 65 A C 1.496 179.076 177.584 -0.007 0.000 1.169 65 A CA 1.926 53.960 52.037 -0.006 0.000 0.635 65 A CB -1.003 17.998 19.000 0.003 0.000 0.810 65 A HN 0.668 nan 8.150 nan 0.000 0.446 66 D N -1.280 119.118 120.400 -0.003 0.000 2.349 66 D HA -0.018 4.621 4.640 -0.003 0.000 0.224 66 D C 1.150 177.448 176.300 -0.003 0.000 1.029 66 D CA 0.537 54.538 54.000 0.001 0.000 0.879 66 D CB -0.008 40.797 40.800 0.007 0.000 0.906 66 D HN 0.310 nan 8.370 nan 0.000 0.528 67 K N 0.100 120.488 120.400 -0.020 0.000 2.380 67 K HA 0.087 4.405 4.320 -0.003 0.000 0.198 67 K C 1.699 178.273 176.600 -0.045 0.000 1.070 67 K CA -0.158 56.110 56.287 -0.031 0.000 1.040 67 K CB 0.817 33.284 32.500 -0.055 0.000 0.903 67 K HN 0.115 nan 8.250 nan 0.000 0.549 68 K N 1.375 121.747 120.400 -0.046 0.000 2.032 68 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 68 K C 1.570 178.157 176.600 -0.021 0.000 1.048 68 K CA 1.880 58.138 56.287 -0.049 0.000 0.927 68 K CB 0.112 32.590 32.500 -0.037 0.000 0.712 68 K HN -0.069 nan 8.250 nan 0.000 0.441 69 T N 0.536 115.089 114.554 -0.001 0.000 2.812 69 T HA -0.098 4.250 4.350 -0.003 0.000 0.264 69 T C 1.732 176.452 174.700 0.033 0.000 1.042 69 T CA 1.084 63.195 62.100 0.018 0.000 1.140 69 T CB -0.139 68.744 68.868 0.025 0.000 0.870 69 T HN 0.141 nan 8.240 nan 0.000 0.445 70 V N 1.175 121.109 119.914 0.034 0.000 2.392 70 V HA -0.100 4.018 4.120 -0.003 0.000 0.249 70 V C 2.097 178.228 176.094 0.062 0.000 1.059 70 V CA 1.676 64.008 62.300 0.054 0.000 1.051 70 V CB -0.425 31.427 31.823 0.049 0.000 0.658 70 V HN 0.475 nan 8.190 nan 0.000 0.455 71 L N -0.486 120.758 121.223 0.036 0.000 2.209 71 L HA 0.033 4.372 4.340 -0.003 0.000 0.207 71 L C 2.674 179.565 176.870 0.036 0.000 1.094 71 L CA 1.364 56.231 54.840 0.046 0.000 0.790 71 L CB -0.531 41.531 42.059 0.006 0.000 0.932 71 L HN 0.309 nan 8.230 nan 0.000 0.447 72 R N 0.575 121.084 120.500 0.015 0.000 2.080 72 R HA -0.203 4.135 4.340 -0.003 0.000 0.236 72 R C 2.015 178.325 176.300 0.016 0.000 1.137 72 R CA 2.114 58.219 56.100 0.009 0.000 0.943 72 R CB -0.110 30.195 30.300 0.009 0.000 0.846 72 R HN 0.351 nan 8.270 nan 0.000 0.431 73 N N 0.424 119.149 118.700 0.041 0.000 2.106 73 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 73 N C 1.333 176.830 175.510 -0.021 0.000 1.029 73 N CA 1.438 54.515 53.050 0.045 0.000 0.848 73 N CB -0.431 38.120 38.487 0.108 0.000 1.007 73 N HN 0.363 nan 8.380 nan 0.000 0.423 74 N N 0.609 119.348 118.700 0.065 0.000 2.305 74 N HA 0.070 4.808 4.740 -0.003 0.000 0.179 74 N C 1.622 177.223 175.510 0.151 0.000 1.019 74 N CA 0.766 53.898 53.050 0.138 0.000 0.869 74 N CB -0.086 38.541 38.487 0.233 0.000 1.000 74 N HN 0.148 nan 8.380 nan 0.000 0.431 75 A N 1.198 124.111 122.820 0.155 0.000 1.930 75 A HA 0.035 4.354 4.320 -0.003 0.000 0.217 75 A C 2.327 179.925 177.584 0.023 0.000 1.175 75 A CA 1.786 53.916 52.037 0.156 0.000 0.627 75 A CB -1.154 17.958 19.000 0.186 0.000 0.815 75 A HN 0.334 nan 8.150 nan 0.000 0.443 76 G N -0.241 108.543 108.800 -0.028 0.000 2.491 76 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.218 76 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.218 76 G C 1.550 176.353 174.900 -0.161 0.000 1.180 76 G CA 1.346 46.384 45.100 -0.102 0.000 0.774 76 G HN 0.720 nan 8.290 nan 0.000 0.562 77 G N -0.446 108.210 108.800 -0.240 0.000 2.408 77 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 77 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 77 G C 1.645 176.580 174.900 0.059 0.000 1.150 77 G CA 1.365 46.245 45.100 -0.367 0.000 0.776 77 G HN 0.553 nan 8.290 nan 0.000 0.542 78 H N 1.357 120.436 119.070 0.015 0.000 2.357 78 H HA 0.185 4.739 4.556 -0.003 0.000 0.301 78 H C 2.602 177.924 175.328 -0.010 0.000 1.082 78 H CA 1.575 57.695 56.048 0.120 0.000 1.342 78 H CB -0.439 29.370 29.762 0.077 0.000 1.389 78 H HN 0.248 nan 8.280 nan 0.000 0.511 79 A N 0.673 123.379 122.820 -0.189 0.000 1.898 79 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 79 A C 2.288 179.719 177.584 -0.254 0.000 1.181 79 A CA 1.562 53.431 52.037 -0.279 0.000 0.620 79 A CB -0.398 18.461 19.000 -0.235 0.000 0.819 79 A HN 0.510 nan 8.150 nan 0.000 0.442 80 N N -0.312 118.195 118.700 -0.322 0.000 2.084 80 N HA -0.141 4.597 4.740 -0.003 0.000 0.190 80 N C 1.549 176.755 175.510 -0.506 0.000 1.030 80 N CA 1.892 54.595 53.050 -0.577 0.000 0.849 80 N CB -0.733 37.087 38.487 -1.112 0.000 1.012 80 N HN 0.715 nan 8.380 nan 0.000 0.423 81 H N 0.145 118.993 119.070 -0.370 0.000 2.357 81 H HA 0.117 4.671 4.556 -0.003 0.000 0.301 81 H C 2.189 177.270 175.328 -0.412 0.000 1.082 81 H CA 1.501 57.245 56.048 -0.508 0.000 1.342 81 H CB -0.182 29.096 29.762 -0.806 0.000 1.389 81 H HN 0.100 nan 8.280 nan 0.000 0.511 82 S N 0.355 116.058 115.700 0.004 0.000 2.365 82 S HA -0.191 4.277 4.470 -0.003 0.000 0.225 82 S C 2.180 176.855 174.600 0.123 0.000 1.039 82 S CA 1.380 59.712 58.200 0.221 0.000 1.033 82 S CB -0.446 62.797 63.200 0.071 0.000 0.887 82 S HN 0.361 nan 8.310 nan 0.000 0.447 83 L N 0.028 121.260 121.223 0.015 0.000 2.056 83 L HA -0.088 4.251 4.340 -0.003 0.000 0.207 83 L C 2.207 179.155 176.870 0.130 0.000 1.078 83 L CA 1.456 56.332 54.840 0.061 0.000 0.749 83 L CB -0.310 41.765 42.059 0.026 0.000 0.901 83 L HN 0.257 nan 8.230 nan 0.000 0.433 84 F N 0.189 120.052 119.950 -0.144 0.000 2.069 84 F HA -0.239 4.286 4.527 -0.004 0.000 0.298 84 F C 1.944 177.760 175.800 0.026 0.000 1.113 84 F CA 1.671 59.595 58.000 -0.126 0.000 1.214 84 F CB -0.901 37.886 39.000 -0.355 0.000 0.978 84 F HN 0.134 nan 8.300 nan 0.000 0.474 85 W N 0.745 122.161 121.300 0.194 0.000 2.338 85 W HA -0.191 4.467 4.660 -0.003 0.000 0.304 85 W C 2.353 178.939 176.519 0.113 0.000 1.212 85 W CA 1.017 58.419 57.345 0.095 0.000 1.264 85 W CB -0.477 29.035 29.460 0.087 0.000 1.142 85 W HN -0.114 nan 8.180 nan 0.000 0.512 86 K N -0.356 120.230 120.400 0.311 0.000 2.366 86 K HA 0.024 4.342 4.320 -0.003 0.000 0.198 86 K C 1.934 178.628 176.600 0.156 0.000 1.044 86 K CA 1.029 57.449 56.287 0.222 0.000 0.973 86 K CB -0.353 32.251 32.500 0.174 0.000 0.767 86 K HN 0.183 nan 8.250 nan 0.000 0.475 87 G N 1.151 110.020 108.800 0.117 0.000 3.314 87 G HA2 0.183 4.141 3.960 -0.003 0.000 0.238 87 G HA3 0.183 4.141 3.960 -0.003 0.000 0.238 87 G C 0.063 174.929 174.900 -0.056 0.000 1.184 87 G CA -0.175 44.953 45.100 0.047 0.000 0.806 87 G HN -0.012 nan 8.290 nan 0.000 0.536 88 L N -0.024 121.172 121.223 -0.045 0.000 2.365 88 L HA 0.718 5.056 4.340 -0.003 0.000 0.273 88 L C -0.277 176.469 176.870 -0.208 0.000 1.000 88 L CA -0.869 53.862 54.840 -0.182 0.000 0.819 88 L CB 2.576 44.517 42.059 -0.197 0.000 1.284 88 L HN -0.058 nan 8.230 nan 0.000 0.418 89 K N 2.459 122.677 120.400 -0.303 0.000 2.622 89 K HA 0.279 4.598 4.320 -0.003 0.000 0.263 89 K C -1.638 174.815 176.600 -0.246 0.000 0.947 89 K CA -0.806 55.317 56.287 -0.274 0.000 0.885 89 K CB 1.873 34.293 32.500 -0.132 0.000 1.362 89 K HN 0.476 nan 8.250 nan 0.000 0.413 90 K N 0.391 120.669 120.400 -0.202 0.000 2.168 90 K HA 0.367 4.685 4.320 -0.003 0.000 0.258 90 K C 0.696 177.249 176.600 -0.079 0.000 1.010 90 K CA 0.767 56.974 56.287 -0.133 0.000 0.929 90 K CB 0.876 33.336 32.500 -0.067 0.000 0.998 90 K HN 0.851 nan 8.250 nan 0.000 0.479 91 G N 0.749 109.518 108.800 -0.052 0.000 2.143 91 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.249 91 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.249 91 G C 0.217 175.119 174.900 0.003 0.000 0.981 91 G CA 0.555 45.645 45.100 -0.017 0.000 0.665 91 G HN 0.729 nan 8.290 nan 0.000 0.528 92 T N -1.881 112.682 114.554 0.014 0.000 2.902 92 T HA 0.695 5.043 4.350 -0.003 0.000 0.280 92 T C -0.053 174.724 174.700 0.129 0.000 0.992 92 T CA 0.365 62.511 62.100 0.077 0.000 1.015 92 T CB 2.313 71.246 68.868 0.108 0.000 1.044 92 T HN 0.428 nan 8.240 nan 0.000 0.520 93 T N 2.570 117.192 114.554 0.112 0.000 2.879 93 T HA 0.434 4.782 4.350 -0.003 0.000 0.290 93 T C -0.489 174.147 174.700 -0.107 0.000 0.993 93 T CA -0.681 61.433 62.100 0.024 0.000 0.975 93 T CB 1.231 70.082 68.868 -0.028 0.000 0.981 93 T HN 0.735 nan 8.240 nan 0.000 0.439 94 L N 4.997 125.946 121.223 -0.457 0.000 2.499 94 L HA 0.377 4.715 4.340 -0.003 0.000 0.273 94 L C 0.210 176.828 176.870 -0.420 0.000 1.195 94 L CA 1.012 55.361 54.840 -0.818 0.000 0.882 94 L CB -0.256 40.954 42.059 -1.414 0.000 1.133 94 L HN 0.901 nan 8.230 nan 0.000 0.483 95 Q N 3.540 123.146 119.800 -0.323 0.000 2.919 95 Q HA 0.610 4.948 4.340 -0.003 0.000 0.323 95 Q C 0.117 176.032 176.000 -0.142 0.000 0.829 95 Q CA -0.645 55.044 55.803 -0.190 0.000 0.803 95 Q CB 0.172 28.843 28.738 -0.112 0.000 1.423 95 Q HN 1.084 nan 8.270 nan 0.000 0.478 96 G N 0.977 109.726 108.800 -0.085 0.000 2.574 96 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.282 96 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.282 96 G C 0.156 175.034 174.900 -0.037 0.000 1.257 96 G CA 0.718 45.795 45.100 -0.038 0.000 0.956 96 G HN 0.807 nan 8.290 nan 0.000 0.560 97 D N -0.406 120.017 120.400 0.039 0.000 2.104 97 D HA -0.084 4.554 4.640 -0.003 0.000 0.194 97 D C 2.600 178.875 176.300 -0.041 0.000 0.994 97 D CA 1.535 55.600 54.000 0.109 0.000 0.830 97 D CB -0.248 40.731 40.800 0.298 0.000 0.959 97 D HN 0.300 nan 8.370 nan 0.000 0.452 98 L N 1.644 122.755 121.223 -0.188 0.000 1.990 98 L HA -0.221 4.118 4.340 -0.003 0.000 0.213 98 L C 2.172 178.730 176.870 -0.520 0.000 1.072 98 L CA 1.952 56.395 54.840 -0.661 0.000 0.755 98 L CB -0.563 41.252 42.059 -0.407 0.000 0.889 98 L HN -0.107 nan 8.230 nan 0.000 0.432 99 K N -1.102 119.072 120.400 -0.378 0.000 2.057 99 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 99 K C 1.993 178.447 176.600 -0.244 0.000 1.049 99 K CA 1.277 57.347 56.287 -0.362 0.000 0.931 99 K CB -0.256 32.050 32.500 -0.324 0.000 0.714 99 K HN 0.474 nan 8.250 nan 0.000 0.440 100 A N 1.143 123.861 122.820 -0.170 0.000 1.883 100 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 100 A C 2.339 179.870 177.584 -0.088 0.000 1.186 100 A CA 2.096 54.075 52.037 -0.096 0.000 0.624 100 A CB -0.921 18.054 19.000 -0.042 0.000 0.822 100 A HN 0.494 nan 8.150 nan 0.000 0.444 101 A N -0.157 122.587 122.820 -0.127 0.000 1.877 101 A HA -0.102 4.216 4.320 -0.003 0.000 0.216 101 A C 2.138 179.671 177.584 -0.086 0.000 1.186 101 A CA 1.557 53.540 52.037 -0.091 0.000 0.620 101 A CB -0.655 18.247 19.000 -0.163 0.000 0.822 101 A HN 0.504 nan 8.150 nan 0.000 0.443 102 I N -0.516 119.948 120.570 -0.178 0.000 2.208 102 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 102 I C 2.504 178.665 176.117 0.073 0.000 1.097 102 I CA 1.813 63.065 61.300 -0.080 0.000 1.363 102 I CB -0.390 37.371 38.000 -0.398 0.000 1.051 102 I HN 0.448 nan 8.210 nan 0.000 0.413 103 E N 0.191 120.375 120.200 -0.027 0.000 2.106 103 E HA -0.224 4.125 4.350 -0.003 0.000 0.192 103 E C 2.267 178.880 176.600 0.022 0.000 0.984 103 E CA 0.668 57.073 56.400 0.008 0.000 0.806 103 E CB -0.089 29.589 29.700 -0.038 0.000 0.750 103 E HN 0.325 nan 8.360 nan 0.000 0.458 104 R N 0.818 121.316 120.500 -0.002 0.000 2.096 104 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 104 R C 0.846 177.122 176.300 -0.039 0.000 1.127 104 R CA 1.660 57.753 56.100 -0.012 0.000 0.968 104 R CB 0.167 30.463 30.300 -0.007 0.000 0.861 104 R HN 0.099 nan 8.270 nan 0.000 0.440 105 D N -1.354 119.005 120.400 -0.069 0.000 2.366 105 D HA 0.011 4.649 4.640 -0.003 0.000 0.205 105 D C 0.631 176.641 176.300 -0.483 0.000 1.022 105 D CA 0.649 54.485 54.000 -0.274 0.000 0.868 105 D CB 0.363 40.946 40.800 -0.362 0.000 0.953 105 D HN 0.241 nan 8.370 nan 0.000 0.514 106 F N -0.772 119.203 119.950 0.042 0.000 2.831 106 F HA 0.296 4.822 4.527 -0.003 0.000 0.334 106 F C 1.902 177.735 175.800 0.055 0.000 1.071 106 F CA 0.257 58.307 58.000 0.084 0.000 1.172 106 F CB 1.194 40.295 39.000 0.168 0.000 1.054 106 F HN 0.030 nan 8.300 nan 0.000 0.572 107 G N 0.570 109.467 108.800 0.162 0.000 2.358 107 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.224 107 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.224 107 G C 0.280 175.222 174.900 0.071 0.000 1.073 107 G CA 0.187 45.342 45.100 0.091 0.000 0.635 107 G HN 0.844 nan 8.290 nan 0.000 0.509 108 S N -1.788 113.970 115.700 0.098 0.000 2.567 108 S HA 0.598 5.066 4.470 -0.003 0.000 0.270 108 S C 0.708 175.332 174.600 0.040 0.000 1.152 108 S CA 0.417 58.639 58.200 0.036 0.000 0.835 108 S CB 1.434 64.642 63.200 0.013 0.000 1.115 108 S HN 1.082 nan 8.310 nan 0.000 0.459 109 V N 1.460 121.351 119.914 -0.038 0.000 2.392 109 V HA -0.153 3.965 4.120 -0.003 0.000 0.249 109 V C 2.080 178.132 176.094 -0.069 0.000 1.059 109 V CA 2.416 64.675 62.300 -0.068 0.000 1.051 109 V CB -0.803 30.913 31.823 -0.178 0.000 0.658 109 V HN 0.911 nan 8.190 nan 0.000 0.455 110 D N -0.153 120.195 120.400 -0.088 0.000 2.144 110 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 110 D C 2.037 178.294 176.300 -0.072 0.000 0.978 110 D CA 0.945 54.876 54.000 -0.114 0.000 0.833 110 D CB -0.291 40.458 40.800 -0.084 0.000 0.961 110 D HN 0.396 nan 8.370 nan 0.000 0.470 111 N N 0.548 119.252 118.700 0.006 0.000 2.084 111 N HA -0.140 4.598 4.740 -0.003 0.000 0.190 111 N C 1.656 177.197 175.510 0.053 0.000 1.030 111 N CA 0.412 53.501 53.050 0.063 0.000 0.849 111 N CB -0.681 37.890 38.487 0.140 0.000 1.012 111 N HN 0.204 nan 8.380 nan 0.000 0.423 112 F N 2.210 122.088 119.950 -0.121 0.000 2.069 112 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 112 F C 1.962 177.628 175.800 -0.225 0.000 1.113 112 F CA 1.556 59.296 58.000 -0.434 0.000 1.214 112 F CB -0.375 38.247 39.000 -0.629 0.000 0.978 112 F HN -0.109 nan 8.300 nan 0.000 0.474 113 K N 0.438 120.405 120.400 -0.722 0.000 2.044 113 K HA -0.195 4.123 4.320 -0.003 0.000 0.210 113 K C 2.371 178.859 176.600 -0.187 0.000 1.049 113 K CA 1.507 57.358 56.287 -0.727 0.000 0.927 113 K CB -0.726 31.288 32.500 -0.809 0.000 0.713 113 K HN 0.418 nan 8.250 nan 0.000 0.443 114 A N 1.362 124.101 122.820 -0.134 0.000 1.908 114 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 114 A C 2.066 179.655 177.584 0.008 0.000 1.181 114 A CA 1.906 53.933 52.037 -0.016 0.000 0.627 114 A CB -0.492 18.506 19.000 -0.004 0.000 0.818 114 A HN 0.442 nan 8.150 nan 0.000 0.445 115 E N -1.679 118.513 120.200 -0.012 0.000 2.150 115 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 115 E C 1.699 178.314 176.600 0.026 0.000 0.985 115 E CA 0.981 57.410 56.400 0.049 0.000 0.814 115 E CB -0.225 29.575 29.700 0.166 0.000 0.752 115 E HN 0.612 nan 8.360 nan 0.000 0.466 116 F N 1.753 121.580 119.950 -0.205 0.000 2.113 116 F HA -0.112 4.413 4.527 -0.003 0.000 0.297 116 F C 1.986 177.755 175.800 -0.052 0.000 1.103 116 F CA 1.763 59.686 58.000 -0.129 0.000 1.248 116 F CB 0.001 38.882 39.000 -0.198 0.000 0.999 116 F HN 0.002 nan 8.300 nan 0.000 0.475 117 E N 0.094 120.408 120.200 0.191 0.000 2.118 117 E HA -0.290 4.058 4.350 -0.003 0.000 0.195 117 E C 2.163 178.724 176.600 -0.065 0.000 0.992 117 E CA 1.485 57.928 56.400 0.072 0.000 0.804 117 E CB -0.213 29.588 29.700 0.168 0.000 0.741 117 E HN 0.394 nan 8.360 nan 0.000 0.458 118 K N 0.599 120.974 120.400 -0.042 0.000 1.985 118 K HA -0.151 4.168 4.320 -0.003 0.000 0.210 118 K C 2.191 178.732 176.600 -0.099 0.000 1.047 118 K CA 1.257 57.516 56.287 -0.048 0.000 0.932 118 K CB -0.150 32.346 32.500 -0.007 0.000 0.716 118 K HN 0.086 nan 8.250 nan 0.000 0.439 119 A N 0.886 123.623 122.820 -0.137 0.000 1.940 119 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 119 A C 2.274 179.701 177.584 -0.261 0.000 1.176 119 A CA 1.999 53.936 52.037 -0.166 0.000 0.631 119 A CB -0.773 18.129 19.000 -0.163 0.000 0.814 119 A HN 0.503 nan 8.150 nan 0.000 0.446 120 A N -0.436 122.133 122.820 -0.418 0.000 1.930 120 A HA 0.246 4.565 4.320 -0.003 0.000 0.217 120 A C 2.416 179.833 177.584 -0.278 0.000 1.175 120 A CA 1.829 53.596 52.037 -0.450 0.000 0.627 120 A CB -0.772 17.859 19.000 -0.614 0.000 0.815 120 A HN 1.009 nan 8.150 nan 0.000 0.443 121 A N -0.983 121.715 122.820 -0.203 0.000 2.016 121 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 121 A C 2.200 179.734 177.584 -0.085 0.000 1.162 121 A CA 1.595 53.549 52.037 -0.139 0.000 0.662 121 A CB -0.400 18.542 19.000 -0.097 0.000 0.812 121 A HN 0.396 nan 8.150 nan 0.000 0.450 122 S N -0.619 115.037 115.700 -0.072 0.000 2.528 122 S HA 0.067 4.535 4.470 -0.003 0.000 0.219 122 S C 1.031 175.634 174.600 0.006 0.000 0.985 122 S CA -0.106 58.084 58.200 -0.018 0.000 0.914 122 S CB -0.182 63.007 63.200 -0.018 0.000 0.776 122 S HN 0.527 nan 8.310 nan 0.000 0.526 123 R N 2.021 122.493 120.500 -0.047 0.000 2.399 123 R HA 0.137 4.475 4.340 -0.003 0.000 0.324 123 R C -0.946 175.346 176.300 -0.012 0.000 1.030 123 R CA -0.430 55.649 56.100 -0.036 0.000 0.984 123 R CB -1.114 29.123 30.300 -0.104 0.000 0.961 123 R HN 0.089 nan 8.270 nan 0.000 0.433 124 F N 5.531 125.417 119.950 -0.107 0.000 2.411 124 F HA 0.536 5.061 4.527 -0.002 0.000 0.350 124 F C 1.053 176.765 175.800 -0.147 0.000 1.114 124 F CA 1.193 59.127 58.000 -0.110 0.000 1.135 124 F CB 0.904 39.854 39.000 -0.083 0.000 1.120 124 F HN 0.892 nan 8.300 nan 0.000 0.495 125 G N 3.191 111.584 108.800 -0.679 0.000 2.508 125 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.220 125 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.220 125 G C -0.853 173.731 174.900 -0.528 0.000 1.287 125 G CA -0.476 44.291 45.100 -0.556 0.000 0.916 125 G HN 0.806 nan 8.290 nan 0.000 0.574 126 S N 0.437 115.741 115.700 -0.660 0.000 2.610 126 S HA 0.819 5.287 4.470 -0.003 0.000 0.273 126 S C 0.784 174.941 174.600 -0.738 0.000 1.274 126 S CA 1.052 58.610 58.200 -1.070 0.000 1.023 126 S CB 1.121 63.133 63.200 -1.980 0.000 0.962 126 S HN 2.319 nan 8.310 nan 0.000 0.523 127 G N 0.617 109.036 108.800 -0.635 0.000 2.368 127 G HA2 0.353 4.311 3.960 -0.003 0.000 0.269 127 G HA3 0.353 4.311 3.960 -0.003 0.000 0.269 127 G C -2.597 172.235 174.900 -0.114 0.000 1.291 127 G CA -0.902 44.164 45.100 -0.056 0.000 0.903 127 G HN 0.560 nan 8.290 nan 0.000 0.483 128 W N 0.033 121.251 121.300 -0.137 0.000 3.032 128 W HA 0.751 5.409 4.660 -0.003 0.000 0.335 128 W C 0.039 176.204 176.519 -0.590 0.000 1.154 128 W CA -0.080 56.993 57.345 -0.453 0.000 1.204 128 W CB 2.484 31.594 29.460 -0.583 0.000 1.416 128 W HN 0.973 nan 8.180 nan 0.000 0.521 129 A N 2.126 124.605 122.820 -0.570 0.000 2.304 129 A HA 0.870 5.188 4.320 -0.003 0.000 0.323 129 A C -1.846 175.436 177.584 -0.502 0.000 1.195 129 A CA -0.489 51.210 52.037 -0.562 0.000 0.826 129 A CB 0.477 18.960 19.000 -0.861 0.000 1.184 129 A HN 0.645 nan 8.150 nan 0.000 0.496 130 W N 1.293 122.662 121.300 0.116 0.000 2.844 130 W HA 0.565 5.223 4.660 -0.003 0.000 0.340 130 W C -0.625 176.156 176.519 0.437 0.000 1.093 130 W CA -0.693 56.820 57.345 0.279 0.000 1.212 130 W CB 1.863 31.407 29.460 0.139 0.000 1.422 130 W HN 0.509 nan 8.180 nan 0.000 0.515 131 L N 5.012 126.665 121.223 0.717 0.000 2.264 131 L HA 0.644 4.982 4.340 -0.003 0.000 0.287 131 L C -0.315 176.806 176.870 0.418 0.000 1.039 131 L CA -0.798 54.396 54.840 0.590 0.000 0.829 131 L CB -0.047 42.327 42.059 0.525 0.000 1.211 131 L HN 0.305 nan 8.230 nan 0.000 0.427 132 V N 2.963 123.096 119.914 0.364 0.000 2.975 132 V HA 0.641 4.759 4.120 -0.003 0.000 0.318 132 V C -0.664 175.587 176.094 0.261 0.000 1.077 132 V CA -1.014 61.427 62.300 0.235 0.000 1.000 132 V CB 1.839 33.753 31.823 0.153 0.000 1.066 132 V HN 0.674 nan 8.190 nan 0.000 0.452 133 L N 2.504 123.883 121.223 0.260 0.000 2.295 133 L HA 0.621 4.959 4.340 -0.003 0.000 0.281 133 L C -0.283 176.715 176.870 0.213 0.000 1.018 133 L CA -0.187 54.826 54.840 0.287 0.000 0.841 133 L CB 0.638 42.933 42.059 0.394 0.000 1.218 133 L HN 0.808 nan 8.230 nan 0.000 0.424 134 K N 4.012 124.508 120.400 0.160 0.000 2.413 134 K HA 0.605 4.923 4.320 -0.003 0.000 0.257 134 K C 0.348 176.996 176.600 0.081 0.000 0.946 134 K CA -0.400 55.952 56.287 0.108 0.000 0.823 134 K CB 1.704 34.257 32.500 0.090 0.000 1.109 134 K HN 0.801 nan 8.250 nan 0.000 0.427 135 G N 4.018 112.853 108.800 0.059 0.000 2.393 135 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.299 135 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.299 135 G C 0.046 174.974 174.900 0.045 0.000 0.990 135 G CA 0.748 45.871 45.100 0.039 0.000 1.118 135 G HN 1.008 nan 8.290 nan 0.000 0.513 136 D N -2.149 118.287 120.400 0.059 0.000 2.705 136 D HA -0.160 4.478 4.640 -0.003 0.000 0.187 136 D C 0.751 177.118 176.300 0.112 0.000 1.015 136 D CA 2.083 56.126 54.000 0.072 0.000 1.030 136 D CB -0.640 40.183 40.800 0.039 0.000 1.100 136 D HN 0.663 nan 8.370 nan 0.000 0.439 137 K N 0.711 121.167 120.400 0.094 0.000 2.185 137 K HA 0.513 4.831 4.320 -0.003 0.000 0.269 137 K C 0.545 177.216 176.600 0.118 0.000 0.987 137 K CA -0.582 55.749 56.287 0.073 0.000 0.865 137 K CB 1.661 34.171 32.500 0.017 0.000 1.090 137 K HN 0.124 nan 8.250 nan 0.000 0.450 138 L N 2.237 123.534 121.223 0.122 0.000 2.360 138 L HA 0.321 4.660 4.340 -0.003 0.000 0.276 138 L C 0.293 177.317 176.870 0.256 0.000 1.121 138 L CA -0.216 54.765 54.840 0.235 0.000 0.845 138 L CB 0.941 43.175 42.059 0.291 0.000 1.143 138 L HN 0.688 nan 8.230 nan 0.000 0.452 139 A N 3.720 126.771 122.820 0.386 0.000 2.469 139 A HA 0.804 5.122 4.320 -0.003 0.000 0.299 139 A C -1.096 176.835 177.584 0.577 0.000 1.098 139 A CA -0.521 51.784 52.037 0.447 0.000 0.737 139 A CB 1.944 21.088 19.000 0.240 0.000 1.312 139 A HN 0.332 nan 8.150 nan 0.000 0.414 140 V N 1.719 121.982 119.914 0.581 0.000 2.370 140 V HA 0.588 4.706 4.120 -0.003 0.000 0.283 140 V C 0.008 176.286 176.094 0.306 0.000 1.023 140 V CA -0.178 62.407 62.300 0.475 0.000 0.857 140 V CB 0.959 33.047 31.823 0.442 0.000 0.985 140 V HN 1.149 nan 8.190 nan 0.000 0.443 141 V N 2.365 122.455 119.914 0.292 0.000 3.158 141 V HA 1.027 5.145 4.120 -0.003 0.000 0.311 141 V C -0.305 175.938 176.094 0.249 0.000 1.181 141 V CA -0.585 61.852 62.300 0.228 0.000 1.054 141 V CB 2.199 34.146 31.823 0.207 0.000 1.085 141 V HN 0.887 nan 8.190 nan 0.000 0.446 142 S N 0.423 116.248 115.700 0.207 0.000 2.627 142 S HA 0.941 5.410 4.470 -0.003 0.000 0.283 142 S C -0.425 174.337 174.600 0.270 0.000 1.127 142 S CA 0.054 58.394 58.200 0.234 0.000 0.863 142 S CB 2.019 65.243 63.200 0.040 0.000 1.121 142 S HN 2.085 nan 8.310 nan 0.000 0.479 143 T N -1.048 113.717 114.554 0.352 0.000 2.901 143 T HA 0.851 5.199 4.350 -0.003 0.000 0.293 143 T C -0.137 174.702 174.700 0.232 0.000 1.084 143 T CA -0.681 61.591 62.100 0.286 0.000 1.008 143 T CB 1.190 70.268 68.868 0.350 0.000 1.170 143 T HN 1.362 nan 8.240 nan 0.000 0.509 144 A N 2.115 125.028 122.820 0.154 0.000 2.316 144 A HA 0.739 5.057 4.320 -0.003 0.000 0.284 144 A C 0.807 178.489 177.584 0.163 0.000 1.115 144 A CA -0.494 51.596 52.037 0.088 0.000 0.812 144 A CB -0.491 18.530 19.000 0.035 0.000 1.064 144 A HN 1.060 nan 8.150 nan 0.000 0.489 145 N N -0.128 118.616 118.700 0.073 0.000 1.170 145 N HA -0.183 4.555 4.740 -0.003 0.000 0.121 145 N C 0.072 176.022 175.510 0.734 0.000 0.786 145 N CA 1.530 54.748 53.050 0.279 0.000 0.876 145 N CB -0.634 37.964 38.487 0.185 0.000 1.094 145 N HN 0.744 nan 8.380 nan 0.000 0.586 146 Q N 1.857 121.959 119.800 0.502 0.000 2.201 146 Q HA 0.242 4.581 4.340 -0.003 0.000 0.217 146 Q C -0.817 175.236 176.000 0.089 0.000 0.860 146 Q CA 0.127 56.098 55.803 0.279 0.000 0.984 146 Q CB -0.265 28.459 28.738 -0.023 0.000 1.095 146 Q HN 0.386 nan 8.270 nan 0.000 0.477 147 D N 0.775 121.259 120.400 0.139 0.000 2.362 147 D HA 0.131 4.770 4.640 -0.003 0.000 0.242 147 D C -0.082 176.199 176.300 -0.031 0.000 1.132 147 D CA 0.317 54.340 54.000 0.039 0.000 0.907 147 D CB 1.085 41.922 40.800 0.062 0.000 1.195 147 D HN -0.079 nan 8.370 nan 0.000 0.429 148 S N 0.258 115.855 115.700 -0.172 0.000 2.568 148 S HA 0.475 4.943 4.470 -0.003 0.000 0.293 148 S C -2.156 172.187 174.600 -0.429 0.000 1.089 148 S CA -1.698 56.244 58.200 -0.431 0.000 0.945 148 S CB 1.734 64.652 63.200 -0.471 0.000 1.077 148 S HN -0.030 nan 8.310 nan 0.000 0.485 149 P HA -0.016 nan 4.420 nan 0.000 0.219 149 P C 1.145 178.279 177.300 -0.277 0.000 1.146 149 P CA 0.995 63.836 63.100 -0.431 0.000 0.808 149 P CB -0.006 31.363 31.700 -0.551 0.000 0.779 150 L N -2.190 118.848 121.223 -0.308 0.000 2.362 150 L HA -0.054 4.284 4.340 -0.003 0.000 0.219 150 L C 2.211 179.012 176.870 -0.115 0.000 1.134 150 L CA 1.007 55.745 54.840 -0.170 0.000 0.807 150 L CB -0.764 41.195 42.059 -0.166 0.000 0.927 150 L HN 0.026 nan 8.230 nan 0.000 0.447 151 M N -0.592 118.929 119.600 -0.132 0.000 2.562 151 M HA 0.135 4.613 4.480 -0.003 0.000 0.257 151 M C 1.013 177.280 176.300 -0.055 0.000 1.099 151 M CA 0.617 55.868 55.300 -0.081 0.000 1.099 151 M CB -0.171 32.381 32.600 -0.079 0.000 1.427 151 M HN 0.330 nan 8.290 nan 0.000 0.489 152 G N 0.718 109.481 108.800 -0.061 0.000 2.707 152 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.686 152 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.686 152 G C -0.117 174.765 174.900 -0.030 0.000 1.315 152 G CA -0.231 44.847 45.100 -0.036 0.000 0.832 152 G HN 0.340 nan 8.290 nan 0.000 0.573 153 E N 0.142 120.333 120.200 -0.016 0.000 2.072 153 E HA 0.138 4.486 4.350 -0.003 0.000 0.191 153 E C 2.937 179.535 176.600 -0.004 0.000 0.985 153 E CA 2.439 58.835 56.400 -0.007 0.000 0.801 153 E CB -0.352 29.349 29.700 0.001 0.000 0.750 153 E HN 1.227 nan 8.360 nan 0.000 0.452 154 A N 0.418 123.236 122.820 -0.004 0.000 1.917 154 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 154 A C 2.204 179.787 177.584 -0.002 0.000 1.182 154 A CA 1.716 53.753 52.037 -0.001 0.000 0.633 154 A CB -0.599 18.400 19.000 -0.001 0.000 0.819 154 A HN 0.348 nan 8.150 nan 0.000 0.448 155 I N -0.754 119.812 120.570 -0.007 0.000 2.429 155 I HA -0.103 4.065 4.170 -0.003 0.000 0.247 155 I C 2.606 178.722 176.117 -0.003 0.000 1.099 155 I CA 1.423 62.719 61.300 -0.006 0.000 1.422 155 I CB -0.076 37.915 38.000 -0.014 0.000 1.112 155 I HN 0.489 nan 8.210 nan 0.000 0.430 156 S N -0.264 115.430 115.700 -0.010 0.000 2.502 156 S HA 0.233 4.701 4.470 -0.003 0.000 0.215 156 S C 1.610 176.217 174.600 0.012 0.000 1.009 156 S CA 0.473 58.671 58.200 -0.003 0.000 0.908 156 S CB 0.831 64.009 63.200 -0.036 0.000 0.801 156 S HN 0.565 nan 8.310 nan 0.000 0.505 157 G N 0.562 109.366 108.800 0.008 0.000 2.157 157 G HA2 0.106 4.064 3.960 -0.003 0.000 0.248 157 G HA3 0.106 4.064 3.960 -0.003 0.000 0.248 157 G C 0.149 175.061 174.900 0.021 0.000 0.979 157 G CA -0.094 45.017 45.100 0.018 0.000 0.650 157 G HN 1.537 nan 8.290 nan 0.000 0.529 158 A N -1.346 121.477 122.820 0.004 0.000 2.602 158 A HA 1.066 5.384 4.320 -0.003 0.000 0.290 158 A C -0.083 177.481 177.584 -0.034 0.000 1.114 158 A CA 0.638 52.676 52.037 0.001 0.000 0.683 158 A CB 1.198 20.208 19.000 0.016 0.000 1.281 158 A HN 2.040 nan 8.150 nan 0.000 0.416 159 S N -1.051 114.633 115.700 -0.027 0.000 2.705 159 S HA 0.969 5.437 4.470 -0.003 0.000 0.280 159 S C -0.040 174.545 174.600 -0.025 0.000 1.174 159 S CA 0.044 58.221 58.200 -0.039 0.000 0.823 159 S CB 0.945 64.139 63.200 -0.010 0.000 1.162 159 S HN 2.892 nan 8.310 nan 0.000 0.487 160 G N -0.114 108.681 108.800 -0.008 0.000 2.617 160 G HA2 0.251 4.209 3.960 -0.003 0.000 0.686 160 G HA3 0.251 4.209 3.960 -0.003 0.000 0.686 160 G C -1.085 173.844 174.900 0.048 0.000 1.214 160 G CA -0.630 44.498 45.100 0.048 0.000 0.796 160 G HN 1.608 nan 8.290 nan 0.000 0.654 161 F N 3.375 123.315 119.950 -0.017 0.000 2.444 161 F HA 0.605 5.131 4.527 -0.003 0.000 0.360 161 F C -1.792 174.023 175.800 0.025 0.000 1.106 161 F CA -2.356 55.632 58.000 -0.020 0.000 1.170 161 F CB 1.205 40.209 39.000 0.007 0.000 1.113 161 F HN 0.291 nan 8.300 nan 0.000 0.521 162 P HA 0.031 nan 4.420 nan 0.000 0.271 162 P C 0.473 177.475 177.300 -0.497 0.000 1.226 162 P CA 0.047 62.895 63.100 -0.421 0.000 0.765 162 P CB 0.684 32.149 31.700 -0.392 0.000 0.835 163 I N 2.369 122.906 120.570 -0.054 0.000 2.628 163 I HA 0.166 4.334 4.170 -0.003 0.000 0.255 163 I C 1.074 177.269 176.117 0.131 0.000 1.119 163 I CA 1.525 62.871 61.300 0.077 0.000 1.448 163 I CB -0.523 37.619 38.000 0.237 0.000 1.133 163 I HN 0.386 nan 8.210 nan 0.000 0.438 164 M N 0.189 119.922 119.600 0.221 0.000 2.732 164 M HA 0.575 5.054 4.480 -0.003 0.000 0.272 164 M C -1.755 174.762 176.300 0.362 0.000 1.203 164 M CA -0.319 55.123 55.300 0.237 0.000 0.841 164 M CB 1.717 34.385 32.600 0.113 0.000 1.685 164 M HN 0.024 nan 8.290 nan 0.000 0.492 165 G N 1.703 110.676 108.800 0.288 0.000 2.704 165 G HA2 0.658 4.616 3.960 -0.003 0.000 0.293 165 G HA3 0.658 4.616 3.960 -0.003 0.000 0.293 165 G C -2.743 172.128 174.900 -0.049 0.000 1.421 165 G CA -0.636 44.484 45.100 0.033 0.000 0.870 165 G HN 0.860 nan 8.290 nan 0.000 0.492 166 L N 0.870 121.864 121.223 -0.382 0.000 2.381 166 L HA 0.615 4.953 4.340 -0.003 0.000 0.274 166 L C -0.965 175.328 176.870 -0.962 0.000 0.988 166 L CA -0.864 53.547 54.840 -0.715 0.000 0.824 166 L CB 1.980 43.441 42.059 -0.998 0.000 1.263 166 L HN 0.475 nan 8.230 nan 0.000 0.410 167 D N 3.322 122.824 120.400 -1.496 0.000 2.343 167 D HA 0.199 4.837 4.640 -0.003 0.000 0.255 167 D C 0.556 176.374 176.300 -0.804 0.000 1.187 167 D CA 0.102 52.931 54.000 -1.951 0.000 0.875 167 D CB 1.397 40.934 40.800 -2.105 0.000 1.136 167 D HN 0.436 nan 8.370 nan 0.000 0.469 168 V N 1.545 121.069 119.914 -0.650 0.000 3.176 168 V HA 0.365 4.484 4.120 -0.003 0.000 0.332 168 V C 0.242 176.230 176.094 -0.176 0.000 1.414 168 V CA -0.989 61.173 62.300 -0.229 0.000 1.133 168 V CB -1.085 30.595 31.823 -0.238 0.000 1.088 168 V HN 0.266 nan 8.190 nan 0.000 0.473 169 W N 1.578 122.489 121.300 -0.648 0.000 2.170 169 W HA 0.288 4.946 4.660 -0.004 0.000 0.342 169 W C 1.589 177.596 176.519 -0.854 0.000 1.294 169 W CA 0.319 57.210 57.345 -0.756 0.000 1.246 169 W CB 0.356 29.111 29.460 -1.175 0.000 1.156 169 W HN 0.251 nan 8.180 nan 0.000 0.572 170 E N 0.341 120.153 120.200 -0.647 0.000 2.204 170 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 170 E C 2.013 178.159 176.600 -0.756 0.000 0.989 170 E CA 1.395 57.202 56.400 -0.989 0.000 0.824 170 E CB -0.253 29.015 29.700 -0.719 0.000 0.756 170 E HN 0.650 nan 8.360 nan 0.000 0.477 171 H N -0.616 118.193 119.070 -0.436 0.000 2.489 171 H HA 0.027 4.582 4.556 -0.003 0.000 0.295 171 H C 1.783 176.819 175.328 -0.487 0.000 1.082 171 H CA 0.834 56.630 56.048 -0.420 0.000 1.295 171 H CB -0.042 29.364 29.762 -0.593 0.000 1.380 171 H HN 0.123 nan 8.280 nan 0.000 0.548 172 A N 0.848 123.413 122.820 -0.426 0.000 2.119 172 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 172 A C 1.346 178.690 177.584 -0.400 0.000 1.152 172 A CA 0.829 52.650 52.037 -0.359 0.000 0.708 172 A CB -0.518 18.301 19.000 -0.303 0.000 0.805 172 A HN 0.783 nan 8.150 nan 0.000 0.460 173 Y N -7.301 112.694 120.300 -0.507 0.000 2.729 173 Y HA 0.381 4.930 4.550 -0.003 0.000 0.266 173 Y C 1.233 177.097 175.900 -0.059 0.000 1.064 173 Y CA -0.787 57.011 58.100 -0.503 0.000 1.251 173 Y CB -0.389 37.238 38.460 -1.388 0.000 1.379 173 Y HN 0.007 nan 8.280 nan 0.000 0.569 174 Y N 1.545 121.627 120.300 -0.363 0.000 2.242 174 Y HA -0.042 4.505 4.550 -0.004 0.000 0.291 174 Y C 1.984 177.862 175.900 -0.038 0.000 1.137 174 Y CA 1.796 59.776 58.100 -0.201 0.000 1.181 174 Y CB -0.044 38.238 38.460 -0.298 0.000 0.989 174 Y HN 0.223 nan 8.280 nan 0.000 0.527 175 L N -0.132 121.118 121.223 0.045 0.000 2.046 175 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 175 L C 2.477 179.301 176.870 -0.076 0.000 1.077 175 L CA 2.032 56.874 54.840 0.004 0.000 0.747 175 L CB -0.448 41.630 42.059 0.032 0.000 0.896 175 L HN 0.121 nan 8.230 nan 0.000 0.432 176 K N -0.355 119.993 120.400 -0.087 0.000 2.168 176 K HA -0.026 4.292 4.320 -0.003 0.000 0.201 176 K C 1.763 178.103 176.600 -0.433 0.000 1.049 176 K CA 0.881 56.977 56.287 -0.318 0.000 0.974 176 K CB 0.148 32.338 32.500 -0.515 0.000 0.792 176 K HN 0.105 nan 8.250 nan 0.000 0.463 177 F N 1.272 121.189 119.950 -0.056 0.000 2.731 177 F HA 0.183 4.708 4.527 -0.002 0.000 0.298 177 F C 0.777 176.467 175.800 -0.184 0.000 1.106 177 F CA -0.464 57.505 58.000 -0.051 0.000 1.329 177 F CB 0.178 39.197 39.000 0.033 0.000 1.100 177 F HN -0.008 nan 8.300 nan 0.000 0.592 178 Q N 0.890 120.497 119.800 -0.322 0.000 2.049 178 Q HA -0.369 3.969 4.340 -0.003 0.000 0.409 178 Q C 1.481 177.191 176.000 -0.483 0.000 0.726 178 Q CA 2.061 57.213 55.803 -1.086 0.000 0.896 178 Q CB -1.368 26.947 28.738 -0.705 0.000 3.134 178 Q HN 0.464 nan 8.270 nan 0.000 0.836 179 N N 0.944 119.548 118.700 -0.160 0.000 2.512 179 N HA -0.109 4.629 4.740 -0.003 0.000 0.183 179 N C -0.041 175.534 175.510 0.108 0.000 1.073 179 N CA 0.858 53.995 53.050 0.144 0.000 0.911 179 N CB -0.052 38.505 38.487 0.117 0.000 0.964 179 N HN 0.339 nan 8.380 nan 0.000 0.447 180 R N 1.456 121.998 120.500 0.070 0.000 4.556 180 R HA 0.177 4.515 4.340 -0.003 0.000 0.197 180 R C 1.323 177.570 176.300 -0.089 0.000 1.791 180 R CA -0.255 55.868 56.100 0.038 0.000 1.526 180 R CB 0.077 30.437 30.300 0.099 0.000 1.410 180 R HN 0.241 nan 8.270 nan 0.000 0.826 181 R N 1.540 121.882 120.500 -0.263 0.000 2.103 181 R HA -0.136 4.202 4.340 -0.003 0.000 0.242 181 R C -0.842 175.247 176.300 -0.352 0.000 1.142 181 R CA 1.625 57.355 56.100 -0.616 0.000 0.960 181 R CB -0.595 29.345 30.300 -0.600 0.000 0.858 181 R HN 0.232 nan 8.270 nan 0.000 0.439 182 P HA -0.112 nan 4.420 nan 0.000 0.216 182 P C 0.303 177.549 177.300 -0.091 0.000 1.150 182 P CA 1.361 64.391 63.100 -0.117 0.000 0.837 182 P CB -0.049 31.622 31.700 -0.048 0.000 0.786 183 D N -1.940 118.432 120.400 -0.046 0.000 2.117 183 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 183 D C 1.820 178.052 176.300 -0.113 0.000 0.987 183 D CA 1.114 55.147 54.000 0.054 0.000 0.829 183 D CB -1.045 39.917 40.800 0.270 0.000 0.961 183 D HN 0.205 nan 8.370 nan 0.000 0.460 184 Y N 1.371 121.235 120.300 -0.727 0.000 2.145 184 Y HA -0.144 4.404 4.550 -0.003 0.000 0.286 184 Y C 2.087 177.722 175.900 -0.441 0.000 1.145 184 Y CA 1.224 58.635 58.100 -1.148 0.000 1.148 184 Y CB -0.524 37.091 38.460 -1.408 0.000 0.981 184 Y HN -0.082 nan 8.280 nan 0.000 0.507 185 I N 0.401 120.679 120.570 -0.487 0.000 2.208 185 I HA -0.358 3.810 4.170 -0.003 0.000 0.245 185 I C 2.308 178.242 176.117 -0.305 0.000 1.097 185 I CA 1.825 62.861 61.300 -0.439 0.000 1.363 185 I CB -0.439 37.385 38.000 -0.294 0.000 1.051 185 I HN 0.208 nan 8.210 nan 0.000 0.413 186 K N 0.182 120.515 120.400 -0.112 0.000 2.057 186 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 186 K C 2.106 178.741 176.600 0.059 0.000 1.050 186 K CA 1.032 57.363 56.287 0.073 0.000 0.935 186 K CB -0.125 32.454 32.500 0.132 0.000 0.715 186 K HN 0.049 nan 8.250 nan 0.000 0.439 187 E N 0.791 121.023 120.200 0.053 0.000 2.160 187 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 187 E C 1.535 178.102 176.600 -0.055 0.000 0.991 187 E CA 0.859 57.341 56.400 0.137 0.000 0.810 187 E CB -0.281 29.657 29.700 0.397 0.000 0.742 187 E HN 0.228 nan 8.360 nan 0.000 0.466 188 F N -0.705 119.050 119.950 -0.326 0.000 2.154 188 F HA -0.200 4.325 4.527 -0.003 0.000 0.301 188 F C 1.634 177.118 175.800 -0.526 0.000 1.087 188 F CA 1.552 59.241 58.000 -0.519 0.000 1.274 188 F CB -0.631 37.981 39.000 -0.646 0.000 1.009 188 F HN 0.101 nan 8.300 nan 0.000 0.485 189 W N 0.576 121.655 121.300 -0.367 0.000 2.421 189 W HA -0.199 4.459 4.660 -0.003 0.000 0.270 189 W C 2.102 178.346 176.519 -0.459 0.000 1.233 189 W CA 0.548 57.636 57.345 -0.429 0.000 1.226 189 W CB -0.516 28.845 29.460 -0.164 0.000 1.121 189 W HN -0.014 nan 8.180 nan 0.000 0.579 190 N N 0.082 118.583 118.700 -0.331 0.000 2.300 190 N HA -0.097 4.641 4.740 -0.003 0.000 0.179 190 N C 1.575 176.704 175.510 -0.634 0.000 1.016 190 N CA 1.829 54.542 53.050 -0.561 0.000 0.876 190 N CB -0.351 37.461 38.487 -1.126 0.000 0.979 190 N HN 0.219 nan 8.380 nan 0.000 0.432 191 V N -2.141 117.336 119.914 -0.728 0.000 3.427 191 V HA 0.303 4.421 4.120 -0.003 0.000 0.305 191 V C 0.688 176.361 176.094 -0.702 0.000 1.412 191 V CA -0.472 61.429 62.300 -0.665 0.000 1.086 191 V CB -0.013 31.351 31.823 -0.765 0.000 0.964 191 V HN -0.110 nan 8.190 nan 0.000 0.439 192 V N 3.154 122.495 119.914 -0.953 0.000 2.521 192 V HA 0.361 4.479 4.120 -0.003 0.000 0.286 192 V C 0.439 176.057 176.094 -0.793 0.000 1.034 192 V CA 0.084 61.739 62.300 -1.075 0.000 1.045 192 V CB 0.804 31.600 31.823 -1.711 0.000 0.974 192 V HN 0.662 nan 8.190 nan 0.000 0.480 193 N N 6.625 125.017 118.700 -0.513 0.000 2.508 193 N HA 0.125 4.863 4.740 -0.003 0.000 0.253 193 N C 0.475 175.866 175.510 -0.197 0.000 1.145 193 N CA 0.045 52.928 53.050 -0.278 0.000 0.973 193 N CB -0.081 38.333 38.487 -0.122 0.000 1.305 193 N HN 0.853 nan 8.380 nan 0.000 0.506 194 W N 1.585 122.847 121.300 -0.062 0.000 2.425 194 W HA -0.071 4.587 4.660 -0.003 0.000 0.277 194 W C 1.431 177.947 176.519 -0.006 0.000 1.231 194 W CA -0.175 57.147 57.345 -0.039 0.000 1.248 194 W CB 0.364 29.786 29.460 -0.063 0.000 1.117 194 W HN 0.420 nan 8.180 nan 0.000 0.568 195 D N 0.254 120.773 120.400 0.200 0.000 2.084 195 D HA -0.218 4.420 4.640 -0.003 0.000 0.194 195 D C 1.814 178.198 176.300 0.140 0.000 0.990 195 D CA 1.656 55.742 54.000 0.144 0.000 0.826 195 D CB -0.547 40.310 40.800 0.095 0.000 0.971 195 D HN 0.131 nan 8.370 nan 0.000 0.453 196 E N 0.745 121.013 120.200 0.113 0.000 2.106 196 E HA -0.067 4.281 4.350 -0.003 0.000 0.192 196 E C 1.876 178.571 176.600 0.157 0.000 0.984 196 E CA 1.281 57.753 56.400 0.119 0.000 0.806 196 E CB -0.308 29.448 29.700 0.093 0.000 0.750 196 E HN 0.164 nan 8.360 nan 0.000 0.458 197 A N 0.810 123.729 122.820 0.165 0.000 1.908 197 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 197 A C 2.449 180.212 177.584 0.299 0.000 1.181 197 A CA 2.196 54.372 52.037 0.232 0.000 0.627 197 A CB -1.082 18.085 19.000 0.278 0.000 0.818 197 A HN 0.385 nan 8.150 nan 0.000 0.445 198 A N -0.211 122.777 122.820 0.281 0.000 1.902 198 A HA 0.155 4.473 4.320 -0.003 0.000 0.217 198 A C 2.516 180.270 177.584 0.283 0.000 1.181 198 A CA 2.159 54.360 52.037 0.272 0.000 0.623 198 A CB -1.033 18.082 19.000 0.191 0.000 0.818 198 A HN 1.081 nan 8.150 nan 0.000 0.443 199 A N -0.211 122.737 122.820 0.213 0.000 1.902 199 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 199 A C 2.247 179.952 177.584 0.202 0.000 1.181 199 A CA 1.512 53.653 52.037 0.174 0.000 0.623 199 A CB -0.454 18.629 19.000 0.137 0.000 0.818 199 A HN 0.556 nan 8.150 nan 0.000 0.443 200 R N -2.030 118.626 120.500 0.259 0.000 2.092 200 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 200 R C 1.975 178.526 176.300 0.419 0.000 1.119 200 R CA 1.522 57.833 56.100 0.352 0.000 0.970 200 R CB -0.457 30.040 30.300 0.329 0.000 0.864 200 R HN 0.602 nan 8.270 nan 0.000 0.440 201 F N 1.381 121.473 119.950 0.238 0.000 2.234 201 F HA -0.029 4.497 4.527 -0.003 0.000 0.299 201 F C 2.124 177.999 175.800 0.126 0.000 1.087 201 F CA 0.932 59.052 58.000 0.201 0.000 1.340 201 F CB -0.138 38.955 39.000 0.156 0.000 1.031 201 F HN -0.050 nan 8.300 nan 0.000 0.500 202 A N 0.555 123.407 122.820 0.054 0.000 1.872 202 A HA 0.032 4.351 4.320 -0.003 0.000 0.214 202 A C 2.457 179.974 177.584 -0.112 0.000 1.187 202 A CA 1.479 53.476 52.037 -0.067 0.000 0.614 202 A CB -1.562 17.470 19.000 0.053 0.000 0.826 202 A HN 0.448 nan 8.150 nan 0.000 0.442 203 A N -1.820 120.977 122.820 -0.037 0.000 1.917 203 A HA -0.141 4.178 4.320 -0.003 0.000 0.219 203 A C 1.564 179.042 177.584 -0.177 0.000 1.182 203 A CA 2.242 54.234 52.037 -0.075 0.000 0.633 203 A CB -0.323 18.663 19.000 -0.023 0.000 0.819 203 A HN 0.443 nan 8.150 nan 0.000 0.448 204 K N -3.192 117.086 120.400 -0.203 0.000 3.553 204 K HA -0.170 4.148 4.320 -0.003 0.000 0.303 204 K C -0.244 176.070 176.600 -0.477 0.000 1.327 204 K CA 1.631 57.747 56.287 -0.285 0.000 0.983 204 K CB -1.183 31.146 32.500 -0.284 0.000 1.275 204 K HN 0.611 nan 8.250 nan 0.000 0.453 205 K N 0.000 119.931 120.400 -0.782 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.595 56.287 -1.153 0.000 0.838 205 K CB 0.000 32.159 32.500 -0.569 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543