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 1en4_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 VSTANHDSPL 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 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 2 Y N 1.976 122.287 120.300 0.018 0.000 2.316 2 Y HA 0.658 5.207 4.550 -0.003 0.000 0.324 2 Y C 1.327 177.198 175.900 -0.048 0.000 1.267 2 Y CA -0.805 57.299 58.100 0.007 0.000 1.311 2 Y CB 0.792 39.187 38.460 -0.109 0.000 1.267 2 Y HN 0.706 nan 8.280 nan 0.000 0.516 3 T N -0.654 113.995 114.554 0.158 0.000 2.903 3 T HA 0.511 4.859 4.350 -0.002 0.000 0.299 3 T C -1.077 173.627 174.700 0.008 0.000 1.093 3 T CA -1.027 61.101 62.100 0.047 0.000 1.002 3 T CB 1.533 70.437 68.868 0.059 0.000 1.127 3 T HN 0.462 nan 8.240 nan 0.000 0.488 4 L N 4.029 125.202 121.223 -0.084 0.000 2.477 4 L HA 0.403 4.741 4.340 -0.002 0.000 0.272 4 L C -1.967 174.897 176.870 -0.011 0.000 1.157 4 L CA -1.207 53.527 54.840 -0.176 0.000 0.889 4 L CB -0.053 41.829 42.059 -0.296 0.000 1.158 4 L HN 0.540 nan 8.230 nan 0.000 0.473 5 P HA 0.179 nan 4.420 nan 0.000 0.275 5 P C -1.031 176.362 177.300 0.155 0.000 1.228 5 P CA -0.472 62.725 63.100 0.162 0.000 0.786 5 P CB 0.911 32.765 31.700 0.256 0.000 0.927 6 S N 2.417 118.148 115.700 0.052 0.000 2.601 6 S HA 0.357 4.826 4.470 -0.002 0.000 0.271 6 S C 0.494 174.964 174.600 -0.216 0.000 1.305 6 S CA -0.869 57.308 58.200 -0.037 0.000 1.022 6 S CB 0.281 63.449 63.200 -0.053 0.000 0.940 6 S HN 0.343 nan 8.310 nan 0.000 0.525 7 L N 2.221 123.152 121.223 -0.486 0.000 2.417 7 L HA 0.329 4.667 4.340 -0.002 0.000 0.268 7 L C -1.214 175.274 176.870 -0.637 0.000 1.158 7 L CA -1.704 52.677 54.840 -0.765 0.000 0.819 7 L CB 0.602 41.980 42.059 -1.136 0.000 1.112 7 L HN 0.633 nan 8.230 nan 0.000 0.458 8 P HA 0.098 nan 4.420 nan 0.000 0.253 8 P C -1.315 175.813 177.300 -0.286 0.000 1.459 8 P CA 0.287 63.155 63.100 -0.386 0.000 0.908 8 P CB -0.016 31.573 31.700 -0.185 0.000 1.470 9 Y N -3.590 116.616 120.300 -0.157 0.000 2.779 9 Y HA 0.677 5.226 4.550 -0.003 0.000 0.340 9 Y C -0.959 174.796 175.900 -0.242 0.000 1.252 9 Y CA -2.383 55.629 58.100 -0.148 0.000 1.072 9 Y CB -0.082 38.317 38.460 -0.103 0.000 1.343 9 Y HN -0.056 nan 8.280 nan 0.000 0.450 10 A N 0.057 122.924 122.820 0.079 0.000 2.287 10 A HA 0.450 4.768 4.320 -0.002 0.000 0.273 10 A C -0.212 177.371 177.584 -0.002 0.000 1.091 10 A CA -0.456 51.544 52.037 -0.062 0.000 0.817 10 A CB -0.206 18.799 19.000 0.009 0.000 1.069 10 A HN 0.821 nan 8.150 nan 0.000 0.492 11 Y N 0.259 120.614 120.300 0.092 0.000 2.384 11 Y HA -0.169 4.380 4.550 -0.001 0.000 0.289 11 Y C 1.603 177.569 175.900 0.109 0.000 1.152 11 Y CA 2.021 60.180 58.100 0.099 0.000 1.258 11 Y CB -0.142 38.355 38.460 0.061 0.000 0.979 11 Y HN 0.758 nan 8.280 nan 0.000 0.549 12 D N -1.636 118.884 120.400 0.199 0.000 2.363 12 D HA 0.169 4.807 4.640 -0.002 0.000 0.214 12 D C 1.637 177.978 176.300 0.068 0.000 1.093 12 D CA 0.567 54.647 54.000 0.133 0.000 0.837 12 D CB -0.471 40.391 40.800 0.103 0.000 0.948 12 D HN 0.139 nan 8.370 nan 0.000 0.507 13 A N 0.351 123.194 122.820 0.039 0.000 2.172 13 A HA 0.067 4.385 4.320 -0.002 0.000 0.216 13 A C 1.905 179.417 177.584 -0.119 0.000 1.154 13 A CA 0.548 52.553 52.037 -0.052 0.000 0.701 13 A CB -0.489 18.459 19.000 -0.087 0.000 0.789 13 A HN 0.358 nan 8.150 nan 0.000 0.465 14 L N -0.407 120.771 121.223 -0.075 0.000 2.640 14 L HA 0.135 4.473 4.340 -0.002 0.000 0.230 14 L C 0.150 177.042 176.870 0.038 0.000 1.123 14 L CA -0.356 54.448 54.840 -0.060 0.000 0.900 14 L CB -0.067 41.959 42.059 -0.056 0.000 1.146 14 L HN 0.225 nan 8.230 nan 0.000 0.484 15 E N 2.178 122.395 120.200 0.028 0.000 2.418 15 E HA 0.021 4.370 4.350 -0.002 0.000 0.261 15 E C -1.618 174.890 176.600 -0.154 0.000 1.070 15 E CA -1.101 55.292 56.400 -0.011 0.000 0.931 15 E CB 0.648 30.351 29.700 0.004 0.000 0.954 15 E HN -0.007 nan 8.360 nan 0.000 0.439 16 P HA 0.054 nan 4.420 nan 0.000 0.258 16 P C 0.397 177.584 177.300 -0.189 0.000 1.416 16 P CA 0.423 63.384 63.100 -0.231 0.000 0.927 16 P CB 0.283 31.847 31.700 -0.226 0.000 1.444 17 H N -0.438 118.710 119.070 0.131 0.000 2.320 17 H HA 0.149 4.704 4.556 -0.002 0.000 0.309 17 H C 0.364 176.032 175.328 0.567 0.000 1.057 17 H CA 0.673 56.861 56.048 0.234 0.000 1.374 17 H CB -0.419 29.354 29.762 0.019 0.000 1.421 17 H HN 0.098 nan 8.280 nan 0.000 0.532 18 F N 3.383 123.528 119.950 0.325 0.000 2.427 18 F HA 0.155 4.680 4.527 -0.002 0.000 0.346 18 F C 0.500 176.443 175.800 0.239 0.000 1.120 18 F CA -2.125 56.087 58.000 0.354 0.000 1.033 18 F CB 0.791 40.002 39.000 0.351 0.000 1.126 18 F HN 0.123 nan 8.300 nan 0.000 0.462 19 D N 2.872 123.493 120.400 0.369 0.000 2.382 19 D HA 0.007 4.646 4.640 -0.002 0.000 0.245 19 D C 0.882 177.317 176.300 0.224 0.000 1.120 19 D CA -0.267 53.861 54.000 0.214 0.000 0.890 19 D CB 1.475 42.341 40.800 0.110 0.000 1.201 19 D HN 0.632 nan 8.370 nan 0.000 0.433 20 K N 1.532 122.035 120.400 0.172 0.000 2.063 20 K HA -0.286 4.033 4.320 -0.002 0.000 0.208 20 K C 1.958 178.638 176.600 0.133 0.000 1.048 20 K CA 1.318 57.711 56.287 0.176 0.000 0.928 20 K CB -0.017 32.563 32.500 0.132 0.000 0.713 20 K HN 0.569 nan 8.250 nan 0.000 0.442 21 Q N -0.125 119.728 119.800 0.088 0.000 2.061 21 Q HA -0.153 4.185 4.340 -0.002 0.000 0.204 21 Q C 1.689 177.734 176.000 0.074 0.000 0.984 21 Q CA 2.265 58.097 55.803 0.048 0.000 0.846 21 Q CB -0.046 28.713 28.738 0.034 0.000 0.902 21 Q HN 0.356 nan 8.270 nan 0.000 0.421 22 T N 0.921 115.554 114.554 0.131 0.000 2.777 22 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 22 T C 1.823 176.701 174.700 0.297 0.000 1.040 22 T CA 1.263 63.474 62.100 0.184 0.000 1.141 22 T CB -0.081 68.895 68.868 0.180 0.000 0.868 22 T HN 0.254 nan 8.240 nan 0.000 0.444 23 M N 1.155 120.958 119.600 0.338 0.000 2.106 23 M HA -0.114 4.364 4.480 -0.002 0.000 0.259 23 M C 2.287 178.748 176.300 0.269 0.000 1.068 23 M CA 1.558 57.117 55.300 0.432 0.000 1.100 23 M CB -1.101 31.781 32.600 0.470 0.000 1.351 23 M HN 0.386 nan 8.290 nan 0.000 0.404 24 E N 0.375 120.550 120.200 -0.042 0.000 2.047 24 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 24 E C 2.046 178.544 176.600 -0.171 0.000 0.987 24 E CA 1.060 57.141 56.400 -0.532 0.000 0.799 24 E CB 0.005 29.336 29.700 -0.615 0.000 0.752 24 E HN 0.480 nan 8.360 nan 0.000 0.449 25 I N 0.059 120.623 120.570 -0.011 0.000 2.252 25 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 25 I C 2.529 178.765 176.117 0.198 0.000 1.102 25 I CA 1.361 62.681 61.300 0.034 0.000 1.385 25 I CB -0.460 37.570 38.000 0.051 0.000 1.064 25 I HN 0.301 nan 8.210 nan 0.000 0.414 26 H N -0.356 118.868 119.070 0.256 0.000 2.352 26 H HA -0.262 4.292 4.556 -0.003 0.000 0.299 26 H C 2.429 178.054 175.328 0.495 0.000 1.097 26 H CA 1.884 58.198 56.048 0.442 0.000 1.311 26 H CB 0.115 30.259 29.762 0.636 0.000 1.377 26 H HN 0.391 nan 8.280 nan 0.000 0.504 27 H N -0.601 118.657 119.070 0.314 0.000 2.294 27 H HA -0.087 4.467 4.556 -0.003 0.000 0.306 27 H C 2.287 177.659 175.328 0.074 0.000 1.065 27 H CA 1.759 57.886 56.048 0.131 0.000 1.343 27 H CB 0.076 29.741 29.762 -0.162 0.000 1.396 27 H HN 0.488 nan 8.280 nan 0.000 0.506 28 T N -1.320 113.177 114.554 -0.096 0.000 3.055 28 T HA 0.019 4.367 4.350 -0.002 0.000 0.265 28 T C 1.544 176.129 174.700 -0.192 0.000 1.111 28 T CA 0.460 62.435 62.100 -0.209 0.000 1.118 28 T CB 0.237 69.012 68.868 -0.155 0.000 0.909 28 T HN 0.142 nan 8.240 nan 0.000 0.501 29 K N 0.093 120.388 120.400 -0.175 0.000 2.313 29 K HA 0.240 4.559 4.320 -0.002 0.000 0.215 29 K C 2.329 178.697 176.600 -0.388 0.000 1.109 29 K CA 0.587 56.704 56.287 -0.283 0.000 0.895 29 K CB -0.665 31.624 32.500 -0.351 0.000 1.234 29 K HN 0.353 nan 8.250 nan 0.000 0.463 30 H N 0.638 119.556 119.070 -0.253 0.000 2.276 30 H HA -0.078 4.477 4.556 -0.002 0.000 0.301 30 H C 2.209 177.030 175.328 -0.844 0.000 1.073 30 H CA 1.744 57.471 56.048 -0.536 0.000 1.311 30 H CB -0.338 29.182 29.762 -0.403 0.000 1.379 30 H HN 0.423 nan 8.280 nan 0.000 0.494 31 H N 0.308 119.176 119.070 -0.336 0.000 2.353 31 H HA -0.167 4.387 4.556 -0.003 0.000 0.300 31 H C 2.490 177.677 175.328 -0.235 0.000 1.090 31 H CA 1.225 57.141 56.048 -0.220 0.000 1.327 31 H CB 0.435 30.328 29.762 0.219 0.000 1.383 31 H HN 0.169 nan 8.280 nan 0.000 0.508 32 Q N 0.185 119.882 119.800 -0.170 0.000 2.096 32 Q HA -0.121 4.217 4.340 -0.002 0.000 0.204 32 Q C 2.203 178.094 176.000 -0.182 0.000 0.982 32 Q CA 2.365 58.041 55.803 -0.211 0.000 0.850 32 Q CB -0.366 28.237 28.738 -0.225 0.000 0.901 32 Q HN 0.383 nan 8.270 nan 0.000 0.422 33 T N -0.035 114.348 114.554 -0.284 0.000 2.746 33 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 33 T C 1.135 175.782 174.700 -0.089 0.000 1.039 33 T CA 1.475 63.436 62.100 -0.231 0.000 1.142 33 T CB -0.409 68.269 68.868 -0.317 0.000 0.866 33 T HN 0.329 nan 8.240 nan 0.000 0.444 34 Y N 0.999 121.327 120.300 0.047 0.000 2.181 34 Y HA -0.025 4.524 4.550 -0.002 0.000 0.288 34 Y C 2.577 178.514 175.900 0.062 0.000 1.146 34 Y CA -0.546 57.596 58.100 0.070 0.000 1.164 34 Y CB -1.425 37.063 38.460 0.046 0.000 0.982 34 Y HN 0.018 nan 8.280 nan 0.000 0.515 35 V N 0.732 120.726 119.914 0.134 0.000 2.295 35 V HA -0.302 3.816 4.120 -0.002 0.000 0.246 35 V C 2.045 178.166 176.094 0.045 0.000 1.049 35 V CA 2.110 64.404 62.300 -0.010 0.000 1.024 35 V CB -0.606 31.121 31.823 -0.160 0.000 0.648 35 V HN 0.407 nan 8.190 nan 0.000 0.447 36 N N 0.764 119.471 118.700 0.010 0.000 2.084 36 N HA -0.143 4.595 4.740 -0.002 0.000 0.190 36 N C 1.651 177.185 175.510 0.040 0.000 1.030 36 N CA 1.512 54.566 53.050 0.006 0.000 0.849 36 N CB -0.683 37.790 38.487 -0.023 0.000 1.012 36 N HN 0.450 nan 8.380 nan 0.000 0.423 37 N N 0.976 119.722 118.700 0.076 0.000 2.120 37 N HA -0.049 4.690 4.740 -0.002 0.000 0.188 37 N C 1.618 177.194 175.510 0.109 0.000 1.024 37 N CA 1.172 54.280 53.050 0.098 0.000 0.852 37 N CB -0.439 38.135 38.487 0.145 0.000 1.003 37 N HN 0.257 nan 8.380 nan 0.000 0.424 38 A N 1.384 124.297 122.820 0.154 0.000 1.898 38 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 38 A C 2.055 179.690 177.584 0.085 0.000 1.181 38 A CA 1.279 53.426 52.037 0.184 0.000 0.620 38 A CB -0.452 18.765 19.000 0.362 0.000 0.819 38 A HN 0.212 nan 8.150 nan 0.000 0.442 39 N N 0.540 119.263 118.700 0.039 0.000 2.120 39 N HA -0.111 4.627 4.740 -0.002 0.000 0.188 39 N C 1.879 177.373 175.510 -0.027 0.000 1.024 39 N CA 1.580 54.596 53.050 -0.056 0.000 0.852 39 N CB -0.597 37.860 38.487 -0.051 0.000 1.003 39 N HN 0.464 nan 8.380 nan 0.000 0.424 40 A N 0.801 123.624 122.820 0.005 0.000 1.902 40 A HA 0.008 4.327 4.320 -0.002 0.000 0.217 40 A C 2.314 179.906 177.584 0.014 0.000 1.181 40 A CA 1.959 54.001 52.037 0.009 0.000 0.623 40 A CB -0.750 18.262 19.000 0.019 0.000 0.818 40 A HN 0.325 nan 8.150 nan 0.000 0.443 41 A N -0.640 122.197 122.820 0.027 0.000 1.968 41 A HA 0.126 4.445 4.320 -0.002 0.000 0.217 41 A C 1.999 179.597 177.584 0.024 0.000 1.169 41 A CA 1.190 53.245 52.037 0.031 0.000 0.638 41 A CB -0.432 18.595 19.000 0.045 0.000 0.812 41 A HN 0.452 nan 8.150 nan 0.000 0.446 42 L N -0.670 120.557 121.223 0.008 0.000 2.492 42 L HA -0.047 4.291 4.340 -0.002 0.000 0.223 42 L C 2.293 179.164 176.870 0.001 0.000 1.132 42 L CA 0.813 55.655 54.840 0.004 0.000 0.850 42 L CB -0.219 41.804 42.059 -0.060 0.000 0.966 42 L HN 0.420 nan 8.230 nan 0.000 0.454 43 E N 1.162 121.358 120.200 -0.007 0.000 2.097 43 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 43 E C 1.923 178.529 176.600 0.010 0.000 1.000 43 E CA 1.733 58.130 56.400 -0.006 0.000 0.804 43 E CB -0.032 29.665 29.700 -0.006 0.000 0.740 43 E HN 0.394 nan 8.360 nan 0.000 0.454 44 S N -0.754 114.960 115.700 0.023 0.000 2.679 44 S HA 0.209 4.678 4.470 -0.002 0.000 0.233 44 S C 0.369 175.004 174.600 0.058 0.000 0.951 44 S CA -0.404 57.816 58.200 0.032 0.000 0.973 44 S CB -0.123 63.095 63.200 0.030 0.000 0.778 44 S HN 0.207 nan 8.310 nan 0.000 0.477 45 L N 0.864 122.132 121.223 0.075 0.000 2.551 45 L HA 0.373 4.712 4.340 -0.002 0.000 0.248 45 L C -2.289 174.644 176.870 0.105 0.000 1.509 45 L CA -1.787 53.140 54.840 0.145 0.000 0.842 45 L CB 1.645 43.853 42.059 0.248 0.000 1.087 45 L HN 0.018 nan 8.230 nan 0.000 0.512 46 P HA -0.216 nan 4.420 nan 0.000 0.217 46 P C 0.881 178.142 177.300 -0.064 0.000 1.148 46 P CA 1.390 64.483 63.100 -0.013 0.000 0.834 46 P CB 0.333 32.020 31.700 -0.021 0.000 0.783 47 E N -2.072 118.041 120.200 -0.145 0.000 2.268 47 E HA -0.090 4.258 4.350 -0.002 0.000 0.195 47 E C 1.089 177.362 176.600 -0.545 0.000 0.995 47 E CA 1.052 57.219 56.400 -0.387 0.000 0.836 47 E CB -0.714 28.625 29.700 -0.602 0.000 0.763 47 E HN 0.391 nan 8.360 nan 0.000 0.491 48 F N -0.736 119.219 119.950 0.008 0.000 2.752 48 F HA 0.443 4.968 4.527 -0.002 0.000 0.310 48 F C 2.051 177.853 175.800 0.003 0.000 1.097 48 F CA 0.074 58.086 58.000 0.020 0.000 1.238 48 F CB -0.162 38.855 39.000 0.030 0.000 1.061 48 F HN 0.001 nan 8.300 nan 0.000 0.591 49 A N 0.429 123.321 122.820 0.119 0.000 2.032 49 A HA -0.190 4.129 4.320 -0.002 0.000 0.221 49 A C 1.678 179.241 177.584 -0.036 0.000 1.165 49 A CA 1.908 53.944 52.037 -0.002 0.000 0.645 49 A CB -0.585 18.400 19.000 -0.025 0.000 0.807 49 A HN 0.364 nan 8.150 nan 0.000 0.453 50 N N -0.457 118.252 118.700 0.015 0.000 2.214 50 N HA 0.239 4.977 4.740 -0.002 0.000 0.214 50 N C -0.360 175.202 175.510 0.087 0.000 1.132 50 N CA 0.023 53.092 53.050 0.032 0.000 0.856 50 N CB 0.357 38.852 38.487 0.013 0.000 1.020 50 N HN 0.414 nan 8.380 nan 0.000 0.509 51 L N 1.525 122.829 121.223 0.135 0.000 2.399 51 L HA 0.390 4.728 4.340 -0.002 0.000 0.266 51 L C -2.018 174.993 176.870 0.236 0.000 1.114 51 L CA -1.645 53.294 54.840 0.166 0.000 0.804 51 L CB 0.212 42.387 42.059 0.193 0.000 1.146 51 L HN -0.279 nan 8.230 nan 0.000 0.451 52 P HA -0.037 nan 4.420 nan 0.000 0.269 52 P C 0.712 178.121 177.300 0.182 0.000 1.209 52 P CA -0.158 63.052 63.100 0.183 0.000 0.776 52 P CB 0.934 32.699 31.700 0.107 0.000 0.876 53 V N 2.637 122.612 119.914 0.102 0.000 2.392 53 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 53 V C 1.605 177.688 176.094 -0.019 0.000 1.059 53 V CA 2.180 64.460 62.300 -0.034 0.000 1.051 53 V CB -0.853 30.731 31.823 -0.398 0.000 0.658 53 V HN 0.520 nan 8.190 nan 0.000 0.455 54 E N -0.134 120.046 120.200 -0.032 0.000 2.204 54 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 54 E C 2.123 178.735 176.600 0.019 0.000 0.990 54 E CA 1.457 57.843 56.400 -0.023 0.000 0.821 54 E CB -0.156 29.539 29.700 -0.008 0.000 0.750 54 E HN 0.799 nan 8.360 nan 0.000 0.477 55 E N -0.137 120.097 120.200 0.056 0.000 2.122 55 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 55 E C 1.875 178.530 176.600 0.092 0.000 0.977 55 E CA 0.179 56.623 56.400 0.074 0.000 0.820 55 E CB 0.055 29.809 29.700 0.090 0.000 0.770 55 E HN 0.185 nan 8.360 nan 0.000 0.462 56 L N 1.908 123.205 121.223 0.124 0.000 2.042 56 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 56 L C 2.222 179.129 176.870 0.063 0.000 1.076 56 L CA 1.704 56.627 54.840 0.138 0.000 0.749 56 L CB -0.488 41.694 42.059 0.205 0.000 0.893 56 L HN 0.367 nan 8.230 nan 0.000 0.432 57 I N -3.057 117.533 120.570 0.034 0.000 3.176 57 I HA -0.075 4.093 4.170 -0.002 0.000 0.275 57 I C 1.721 177.831 176.117 -0.011 0.000 1.298 57 I CA 1.234 62.532 61.300 -0.004 0.000 1.445 57 I CB -1.129 36.849 38.000 -0.037 0.000 1.075 57 I HN 0.418 nan 8.210 nan 0.000 0.482 58 T N -2.335 112.224 114.554 0.008 0.000 3.107 58 T HA 0.213 4.561 4.350 -0.002 0.000 0.249 58 T C 1.114 175.825 174.700 0.018 0.000 1.096 58 T CA -0.048 62.056 62.100 0.007 0.000 1.012 58 T CB -0.130 68.749 68.868 0.018 0.000 0.977 58 T HN 0.455 nan 8.240 nan 0.000 0.527 59 K N 0.615 121.030 120.400 0.024 0.000 2.646 59 K HA 0.439 4.758 4.320 -0.002 0.000 0.206 59 K C 1.041 177.618 176.600 -0.039 0.000 1.069 59 K CA -0.196 56.108 56.287 0.029 0.000 1.067 59 K CB 0.333 32.897 32.500 0.106 0.000 0.807 59 K HN 0.223 nan 8.250 nan 0.000 0.482 60 L N 0.858 122.052 121.223 -0.049 0.000 2.127 60 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 60 L C 1.373 178.196 176.870 -0.079 0.000 1.089 60 L CA 1.203 55.994 54.840 -0.081 0.000 0.757 60 L CB -0.270 41.761 42.059 -0.047 0.000 0.899 60 L HN 0.288 nan 8.230 nan 0.000 0.434 61 D N -0.232 120.144 120.400 -0.040 0.000 2.310 61 D HA -0.156 4.482 4.640 -0.002 0.000 0.212 61 D C 2.013 178.302 176.300 -0.018 0.000 0.965 61 D CA 0.946 54.932 54.000 -0.023 0.000 0.879 61 D CB 0.040 40.839 40.800 -0.003 0.000 0.921 61 D HN 0.508 nan 8.370 nan 0.000 0.510 62 Q N -0.222 119.563 119.800 -0.024 0.000 2.425 62 Q HA 0.142 4.481 4.340 -0.002 0.000 0.204 62 Q C 0.571 176.542 176.000 -0.049 0.000 0.933 62 Q CA -0.005 55.816 55.803 0.029 0.000 0.939 62 Q CB 0.677 29.506 28.738 0.153 0.000 1.044 62 Q HN 0.242 nan 8.270 nan 0.000 0.513 63 L N 1.617 122.711 121.223 -0.214 0.000 2.418 63 L HA 0.246 4.584 4.340 -0.002 0.000 0.265 63 L C -2.028 174.781 176.870 -0.102 0.000 1.143 63 L CA -2.123 52.539 54.840 -0.295 0.000 0.809 63 L CB 0.176 42.025 42.059 -0.351 0.000 1.124 63 L HN -0.139 nan 8.230 nan 0.000 0.456 64 P HA -0.020 nan 4.420 nan 0.000 0.266 64 P C 0.101 177.390 177.300 -0.018 0.000 1.195 64 P CA 0.031 63.128 63.100 -0.005 0.000 0.768 64 P CB 0.818 32.528 31.700 0.017 0.000 0.838 65 A N 3.639 126.456 122.820 -0.004 0.000 1.997 65 A HA -0.231 4.087 4.320 -0.002 0.000 0.221 65 A C 1.616 179.198 177.584 -0.003 0.000 1.172 65 A CA 2.160 54.195 52.037 -0.004 0.000 0.645 65 A CB -1.013 17.989 19.000 0.003 0.000 0.813 65 A HN 0.699 nan 8.150 nan 0.000 0.454 66 D N -1.802 118.599 120.400 0.002 0.000 2.340 66 D HA -0.024 4.614 4.640 -0.002 0.000 0.220 66 D C 1.149 177.452 176.300 0.004 0.000 1.039 66 D CA 0.507 54.510 54.000 0.006 0.000 0.866 66 D CB -0.026 40.781 40.800 0.011 0.000 0.913 66 D HN 0.318 nan 8.370 nan 0.000 0.523 67 K N 0.484 120.879 120.400 -0.009 0.000 2.399 67 K HA 0.073 4.391 4.320 -0.002 0.000 0.196 67 K C 1.863 178.448 176.600 -0.025 0.000 1.103 67 K CA -0.121 56.157 56.287 -0.014 0.000 0.986 67 K CB 0.596 33.078 32.500 -0.030 0.000 0.952 67 K HN 0.086 nan 8.250 nan 0.000 0.541 68 K N 1.367 121.745 120.400 -0.036 0.000 2.034 68 K HA -0.159 4.159 4.320 -0.002 0.000 0.214 68 K C 1.725 178.320 176.600 -0.008 0.000 1.051 68 K CA 2.187 58.452 56.287 -0.037 0.000 0.931 68 K CB 0.000 32.481 32.500 -0.032 0.000 0.715 68 K HN -0.036 nan 8.250 nan 0.000 0.446 69 T N 0.379 114.937 114.554 0.007 0.000 2.737 69 T HA -0.122 4.226 4.350 -0.002 0.000 0.265 69 T C 1.734 176.460 174.700 0.042 0.000 1.038 69 T CA 1.247 63.362 62.100 0.025 0.000 1.144 69 T CB -0.226 68.657 68.868 0.026 0.000 0.866 69 T HN 0.156 nan 8.240 nan 0.000 0.434 70 V N 1.184 121.124 119.914 0.043 0.000 2.407 70 V HA -0.089 4.030 4.120 -0.002 0.000 0.248 70 V C 2.172 178.311 176.094 0.076 0.000 1.055 70 V CA 1.604 63.943 62.300 0.064 0.000 1.049 70 V CB -0.455 31.402 31.823 0.058 0.000 0.662 70 V HN 0.475 nan 8.190 nan 0.000 0.455 71 L N -0.356 120.899 121.223 0.053 0.000 2.131 71 L HA -0.040 4.298 4.340 -0.002 0.000 0.206 71 L C 2.719 179.625 176.870 0.061 0.000 1.087 71 L CA 1.674 56.554 54.840 0.066 0.000 0.767 71 L CB -0.624 41.453 42.059 0.030 0.000 0.917 71 L HN 0.305 nan 8.230 nan 0.000 0.441 72 R N 0.533 121.058 120.500 0.042 0.000 2.083 72 R HA -0.186 4.152 4.340 -0.002 0.000 0.237 72 R C 2.036 178.381 176.300 0.075 0.000 1.137 72 R CA 1.945 58.070 56.100 0.042 0.000 0.951 72 R CB -0.090 30.230 30.300 0.033 0.000 0.851 72 R HN 0.365 nan 8.270 nan 0.000 0.434 73 N N 0.412 119.169 118.700 0.096 0.000 2.135 73 N HA -0.099 4.639 4.740 -0.002 0.000 0.186 73 N C 1.237 176.834 175.510 0.144 0.000 1.027 73 N CA 1.299 54.434 53.050 0.142 0.000 0.849 73 N CB -0.348 38.222 38.487 0.138 0.000 1.002 73 N HN 0.357 nan 8.380 nan 0.000 0.425 74 N N 0.455 119.230 118.700 0.125 0.000 2.387 74 N HA 0.089 4.827 4.740 -0.002 0.000 0.176 74 N C 1.517 177.100 175.510 0.122 0.000 1.022 74 N CA 0.600 53.733 53.050 0.138 0.000 0.883 74 N CB 0.084 38.697 38.487 0.211 0.000 1.019 74 N HN 0.142 nan 8.380 nan 0.000 0.435 75 A N 0.956 123.851 122.820 0.126 0.000 1.968 75 A HA 0.105 4.423 4.320 -0.002 0.000 0.217 75 A C 2.285 179.871 177.584 0.004 0.000 1.169 75 A CA 1.580 53.689 52.037 0.120 0.000 0.638 75 A CB -0.918 18.174 19.000 0.153 0.000 0.812 75 A HN 0.318 nan 8.150 nan 0.000 0.446 76 G N -0.295 108.494 108.800 -0.018 0.000 2.418 76 G HA2 0.037 3.995 3.960 -0.002 0.000 0.217 76 G HA3 0.037 3.995 3.960 -0.002 0.000 0.217 76 G C 1.505 176.249 174.900 -0.260 0.000 1.158 76 G CA 1.203 46.250 45.100 -0.087 0.000 0.771 76 G HN 0.646 nan 8.290 nan 0.000 0.545 77 G N -0.049 108.522 108.800 -0.382 0.000 2.418 77 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 77 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 77 G C 1.631 176.339 174.900 -0.320 0.000 1.158 77 G CA 1.399 45.934 45.100 -0.942 0.000 0.771 77 G HN 0.530 nan 8.290 nan 0.000 0.545 78 H N 1.370 120.330 119.070 -0.183 0.000 2.321 78 H HA 0.128 4.683 4.556 -0.002 0.000 0.300 78 H C 2.651 177.905 175.328 -0.122 0.000 1.087 78 H CA 1.792 57.820 56.048 -0.034 0.000 1.319 78 H CB -0.497 29.258 29.762 -0.012 0.000 1.379 78 H HN 0.266 nan 8.280 nan 0.000 0.501 79 A N 0.603 123.256 122.820 -0.279 0.000 1.877 79 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 79 A C 2.300 179.685 177.584 -0.332 0.000 1.186 79 A CA 1.754 53.592 52.037 -0.330 0.000 0.620 79 A CB -0.492 18.359 19.000 -0.250 0.000 0.822 79 A HN 0.540 nan 8.150 nan 0.000 0.443 80 N N -0.392 118.028 118.700 -0.466 0.000 2.120 80 N HA -0.127 4.611 4.740 -0.002 0.000 0.188 80 N C 1.495 176.591 175.510 -0.690 0.000 1.024 80 N CA 1.842 54.432 53.050 -0.767 0.000 0.852 80 N CB -0.683 36.893 38.487 -1.518 0.000 1.003 80 N HN 0.724 nan 8.380 nan 0.000 0.424 81 H N -0.346 118.359 119.070 -0.608 0.000 2.428 81 H HA 0.168 4.722 4.556 -0.002 0.000 0.296 81 H C 2.061 177.021 175.328 -0.612 0.000 1.062 81 H CA 1.245 56.886 56.048 -0.678 0.000 1.350 81 H CB -0.034 29.186 29.762 -0.902 0.000 1.403 81 H HN 0.098 nan 8.280 nan 0.000 0.533 82 S N 0.177 115.792 115.700 -0.141 0.000 2.368 82 S HA -0.127 4.341 4.470 -0.002 0.000 0.225 82 S C 2.128 176.755 174.600 0.045 0.000 1.030 82 S CA 0.962 59.233 58.200 0.118 0.000 0.999 82 S CB -0.277 62.927 63.200 0.007 0.000 0.844 82 S HN 0.336 nan 8.310 nan 0.000 0.459 83 L N 0.046 121.247 121.223 -0.036 0.000 2.093 83 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 83 L C 2.151 179.092 176.870 0.119 0.000 1.085 83 L CA 1.242 56.108 54.840 0.044 0.000 0.755 83 L CB -0.264 41.818 42.059 0.039 0.000 0.904 83 L HN 0.250 nan 8.230 nan 0.000 0.435 84 F N 0.052 119.910 119.950 -0.154 0.000 2.069 84 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 84 F C 1.911 177.723 175.800 0.021 0.000 1.113 84 F CA 1.677 59.599 58.000 -0.130 0.000 1.214 84 F CB -0.788 37.992 39.000 -0.367 0.000 0.978 84 F HN 0.118 nan 8.300 nan 0.000 0.474 85 W N 0.630 122.064 121.300 0.223 0.000 2.338 85 W HA -0.187 4.472 4.660 -0.002 0.000 0.304 85 W C 2.381 178.964 176.519 0.107 0.000 1.212 85 W CA 0.967 58.384 57.345 0.120 0.000 1.264 85 W CB -0.567 28.954 29.460 0.103 0.000 1.142 85 W HN -0.118 nan 8.180 nan 0.000 0.512 86 K N -0.181 120.391 120.400 0.287 0.000 2.288 86 K HA -0.020 4.299 4.320 -0.002 0.000 0.201 86 K C 2.060 178.740 176.600 0.133 0.000 1.048 86 K CA 1.047 57.449 56.287 0.192 0.000 0.956 86 K CB -0.470 32.117 32.500 0.145 0.000 0.746 86 K HN 0.205 nan 8.250 nan 0.000 0.461 87 G N 0.812 109.667 108.800 0.091 0.000 3.181 87 G HA2 0.133 4.091 3.960 -0.002 0.000 0.219 87 G HA3 0.133 4.091 3.960 -0.002 0.000 0.219 87 G C 0.116 174.962 174.900 -0.090 0.000 1.182 87 G CA -0.132 44.978 45.100 0.017 0.000 0.791 87 G HN -0.001 nan 8.290 nan 0.000 0.537 88 L N -0.017 121.168 121.223 -0.064 0.000 2.365 88 L HA 0.715 5.054 4.340 -0.002 0.000 0.273 88 L C -0.261 176.497 176.870 -0.187 0.000 1.000 88 L CA -0.880 53.846 54.840 -0.191 0.000 0.819 88 L CB 2.456 44.391 42.059 -0.208 0.000 1.284 88 L HN -0.060 nan 8.230 nan 0.000 0.418 89 K N 2.599 122.831 120.400 -0.279 0.000 2.622 89 K HA 0.281 4.599 4.320 -0.002 0.000 0.263 89 K C -1.679 174.791 176.600 -0.217 0.000 0.947 89 K CA -0.773 55.372 56.287 -0.236 0.000 0.885 89 K CB 1.841 34.282 32.500 -0.099 0.000 1.362 89 K HN 0.494 nan 8.250 nan 0.000 0.413 90 K N 0.525 120.818 120.400 -0.178 0.000 2.126 90 K HA 0.409 4.727 4.320 -0.002 0.000 0.257 90 K C 0.641 177.205 176.600 -0.061 0.000 1.007 90 K CA 0.567 56.785 56.287 -0.114 0.000 0.928 90 K CB 1.022 33.486 32.500 -0.061 0.000 1.013 90 K HN 0.848 nan 8.250 nan 0.000 0.473 91 G N 0.814 109.595 108.800 -0.032 0.000 2.143 91 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 91 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 91 G C 0.179 175.088 174.900 0.016 0.000 0.991 91 G CA 0.648 45.746 45.100 -0.003 0.000 0.689 91 G HN 0.713 nan 8.290 nan 0.000 0.522 92 T N -1.526 113.049 114.554 0.034 0.000 2.927 92 T HA 0.778 5.127 4.350 -0.002 0.000 0.281 92 T C 0.102 174.896 174.700 0.157 0.000 0.998 92 T CA 0.437 62.593 62.100 0.094 0.000 1.019 92 T CB 2.229 71.168 68.868 0.118 0.000 1.061 92 T HN 1.300 nan 8.240 nan 0.000 0.518 93 T N 0.314 114.945 114.554 0.128 0.000 2.886 93 T HA 0.540 4.889 4.350 -0.002 0.000 0.292 93 T C -0.606 174.018 174.700 -0.128 0.000 1.012 93 T CA -1.011 61.098 62.100 0.016 0.000 0.982 93 T CB 1.295 70.141 68.868 -0.037 0.000 1.018 93 T HN 0.717 nan 8.240 nan 0.000 0.451 94 L N 3.704 124.612 121.223 -0.525 0.000 2.410 94 L HA 0.503 4.842 4.340 -0.002 0.000 0.273 94 L C 0.221 176.844 176.870 -0.412 0.000 1.152 94 L CA 0.985 55.340 54.840 -0.808 0.000 0.855 94 L CB -0.272 40.932 42.059 -1.425 0.000 1.129 94 L HN 1.037 nan 8.230 nan 0.000 0.463 95 Q N 3.722 123.351 119.800 -0.284 0.000 2.854 95 Q HA 0.598 4.936 4.340 -0.002 0.000 0.328 95 Q C 0.133 176.062 176.000 -0.118 0.000 0.808 95 Q CA -0.639 55.058 55.803 -0.177 0.000 0.817 95 Q CB 0.200 28.872 28.738 -0.110 0.000 1.377 95 Q HN 1.059 nan 8.270 nan 0.000 0.497 96 G N 0.891 109.649 108.800 -0.070 0.000 2.578 96 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.275 96 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.275 96 G C 0.142 175.030 174.900 -0.020 0.000 1.271 96 G CA 0.634 45.720 45.100 -0.024 0.000 0.941 96 G HN 0.785 nan 8.290 nan 0.000 0.564 97 D N -0.393 120.040 120.400 0.054 0.000 2.144 97 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 97 D C 2.577 178.868 176.300 -0.015 0.000 0.984 97 D CA 1.465 55.538 54.000 0.122 0.000 0.834 97 D CB -0.104 40.878 40.800 0.304 0.000 0.955 97 D HN 0.268 nan 8.370 nan 0.000 0.465 98 L N 1.694 122.826 121.223 -0.152 0.000 2.012 98 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 98 L C 2.187 178.795 176.870 -0.437 0.000 1.073 98 L CA 1.837 56.346 54.840 -0.553 0.000 0.748 98 L CB -0.580 41.286 42.059 -0.321 0.000 0.891 98 L HN -0.149 nan 8.230 nan 0.000 0.431 99 K N -0.816 119.395 120.400 -0.316 0.000 2.063 99 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 99 K C 1.964 178.432 176.600 -0.220 0.000 1.048 99 K CA 1.396 57.493 56.287 -0.316 0.000 0.928 99 K CB -0.245 32.087 32.500 -0.280 0.000 0.713 99 K HN 0.443 nan 8.250 nan 0.000 0.442 100 A N 0.986 123.714 122.820 -0.153 0.000 1.902 100 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 100 A C 2.323 179.858 177.584 -0.083 0.000 1.181 100 A CA 1.835 53.819 52.037 -0.088 0.000 0.623 100 A CB -0.787 18.193 19.000 -0.035 0.000 0.818 100 A HN 0.494 nan 8.150 nan 0.000 0.443 101 A N -0.222 122.521 122.820 -0.128 0.000 1.930 101 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 101 A C 2.117 179.641 177.584 -0.100 0.000 1.175 101 A CA 1.438 53.412 52.037 -0.105 0.000 0.627 101 A CB -0.542 18.325 19.000 -0.222 0.000 0.815 101 A HN 0.497 nan 8.150 nan 0.000 0.443 102 I N -0.403 120.072 120.570 -0.158 0.000 2.202 102 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 102 I C 2.444 178.614 176.117 0.088 0.000 1.091 102 I CA 1.557 62.836 61.300 -0.034 0.000 1.368 102 I CB -0.420 37.389 38.000 -0.319 0.000 1.058 102 I HN 0.430 nan 8.210 nan 0.000 0.410 103 E N 0.313 120.502 120.200 -0.018 0.000 2.153 103 E HA -0.245 4.103 4.350 -0.002 0.000 0.194 103 E C 2.232 178.842 176.600 0.018 0.000 0.988 103 E CA 0.745 57.151 56.400 0.010 0.000 0.811 103 E CB -0.136 29.542 29.700 -0.037 0.000 0.746 103 E HN 0.379 nan 8.360 nan 0.000 0.466 104 R N 1.017 121.511 120.500 -0.010 0.000 2.066 104 R HA -0.139 4.199 4.340 -0.002 0.000 0.232 104 R C 1.278 177.544 176.300 -0.057 0.000 1.131 104 R CA 1.712 57.798 56.100 -0.023 0.000 0.955 104 R CB 0.106 30.394 30.300 -0.020 0.000 0.851 104 R HN 0.075 nan 8.270 nan 0.000 0.432 105 D N -0.894 119.435 120.400 -0.118 0.000 2.323 105 D HA -0.059 4.580 4.640 -0.002 0.000 0.209 105 D C 0.856 176.850 176.300 -0.509 0.000 0.973 105 D CA 0.873 54.676 54.000 -0.327 0.000 0.874 105 D CB 0.211 40.731 40.800 -0.468 0.000 0.930 105 D HN 0.257 nan 8.370 nan 0.000 0.521 106 F N -0.734 119.243 119.950 0.046 0.000 2.706 106 F HA 0.308 4.834 4.527 -0.002 0.000 0.313 106 F C 1.965 177.798 175.800 0.055 0.000 1.096 106 F CA 0.174 58.225 58.000 0.085 0.000 1.219 106 F CB 0.992 40.091 39.000 0.165 0.000 1.051 106 F HN 0.022 nan 8.300 nan 0.000 0.568 107 G N 0.548 109.433 108.800 0.142 0.000 2.454 107 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.225 107 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.225 107 G C 0.357 175.301 174.900 0.073 0.000 1.138 107 G CA 0.304 45.456 45.100 0.086 0.000 0.667 107 G HN 0.827 nan 8.290 nan 0.000 0.512 108 S N -2.088 113.677 115.700 0.109 0.000 2.615 108 S HA 0.609 5.078 4.470 -0.002 0.000 0.268 108 S C 0.646 175.281 174.600 0.059 0.000 1.146 108 S CA 0.345 58.573 58.200 0.048 0.000 0.818 108 S CB 1.421 64.631 63.200 0.016 0.000 1.111 108 S HN 1.054 nan 8.310 nan 0.000 0.465 109 V N 1.302 121.202 119.914 -0.024 0.000 2.427 109 V HA -0.114 4.005 4.120 -0.002 0.000 0.248 109 V C 2.055 178.114 176.094 -0.057 0.000 1.051 109 V CA 2.242 64.512 62.300 -0.051 0.000 1.048 109 V CB -0.888 30.833 31.823 -0.170 0.000 0.666 109 V HN 0.892 nan 8.190 nan 0.000 0.456 110 D N 0.277 120.626 120.400 -0.086 0.000 2.117 110 D HA -0.130 4.508 4.640 -0.002 0.000 0.197 110 D C 2.049 178.301 176.300 -0.079 0.000 0.987 110 D CA 1.073 55.002 54.000 -0.118 0.000 0.829 110 D CB -0.345 40.404 40.800 -0.085 0.000 0.961 110 D HN 0.401 nan 8.370 nan 0.000 0.460 111 N N 0.499 119.202 118.700 0.005 0.000 2.166 111 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 111 N C 1.761 177.292 175.510 0.035 0.000 1.019 111 N CA 0.388 53.472 53.050 0.057 0.000 0.856 111 N CB -0.540 38.032 38.487 0.141 0.000 0.993 111 N HN 0.220 nan 8.380 nan 0.000 0.426 112 F N 2.516 122.378 119.950 -0.146 0.000 2.075 112 F HA -0.106 4.420 4.527 -0.002 0.000 0.297 112 F C 2.017 177.662 175.800 -0.257 0.000 1.113 112 F CA 1.453 59.169 58.000 -0.474 0.000 1.218 112 F CB -0.324 38.330 39.000 -0.577 0.000 0.984 112 F HN -0.140 nan 8.300 nan 0.000 0.472 113 K N 0.415 120.378 120.400 -0.728 0.000 2.063 113 K HA -0.153 4.165 4.320 -0.002 0.000 0.208 113 K C 2.340 178.823 176.600 -0.194 0.000 1.048 113 K CA 1.340 57.197 56.287 -0.717 0.000 0.928 113 K CB -0.645 31.361 32.500 -0.823 0.000 0.713 113 K HN 0.406 nan 8.250 nan 0.000 0.442 114 A N 1.618 124.350 122.820 -0.146 0.000 1.902 114 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 114 A C 1.980 179.559 177.584 -0.008 0.000 1.181 114 A CA 1.353 53.372 52.037 -0.030 0.000 0.623 114 A CB -0.219 18.771 19.000 -0.016 0.000 0.818 114 A HN 0.158 nan 8.150 nan 0.000 0.443 115 E N -1.006 119.172 120.200 -0.036 0.000 2.072 115 E HA -0.144 4.204 4.350 -0.002 0.000 0.191 115 E C 1.755 178.364 176.600 0.015 0.000 0.985 115 E CA 0.954 57.369 56.400 0.025 0.000 0.801 115 E CB -0.463 29.300 29.700 0.105 0.000 0.750 115 E HN 0.670 nan 8.360 nan 0.000 0.452 116 F N 2.189 122.008 119.950 -0.219 0.000 2.102 116 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 116 F C 2.166 177.928 175.800 -0.064 0.000 1.105 116 F CA 1.547 59.465 58.000 -0.136 0.000 1.239 116 F CB 0.060 38.928 39.000 -0.222 0.000 0.991 116 F HN -0.007 nan 8.300 nan 0.000 0.474 117 E N -0.009 120.275 120.200 0.139 0.000 2.110 117 E HA -0.278 4.070 4.350 -0.002 0.000 0.193 117 E C 2.165 178.717 176.600 -0.079 0.000 0.988 117 E CA 1.371 57.793 56.400 0.037 0.000 0.804 117 E CB -0.235 29.547 29.700 0.137 0.000 0.745 117 E HN 0.387 nan 8.360 nan 0.000 0.458 118 K N 0.741 121.111 120.400 -0.049 0.000 2.057 118 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 118 K C 2.121 178.667 176.600 -0.091 0.000 1.049 118 K CA 1.168 57.426 56.287 -0.049 0.000 0.931 118 K CB -0.074 32.420 32.500 -0.009 0.000 0.714 118 K HN 0.075 nan 8.250 nan 0.000 0.440 119 A N 0.908 123.647 122.820 -0.136 0.000 1.898 119 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 119 A C 2.294 179.729 177.584 -0.248 0.000 1.181 119 A CA 1.692 53.631 52.037 -0.163 0.000 0.620 119 A CB -0.707 18.191 19.000 -0.171 0.000 0.819 119 A HN 0.471 nan 8.150 nan 0.000 0.442 120 A N -0.273 122.309 122.820 -0.396 0.000 1.930 120 A HA 0.232 4.550 4.320 -0.002 0.000 0.217 120 A C 2.416 179.839 177.584 -0.268 0.000 1.175 120 A CA 1.869 53.653 52.037 -0.422 0.000 0.627 120 A CB -0.801 17.859 19.000 -0.566 0.000 0.815 120 A HN 0.996 nan 8.150 nan 0.000 0.443 121 A N -0.934 121.765 122.820 -0.202 0.000 2.016 121 A HA 0.089 4.407 4.320 -0.002 0.000 0.217 121 A C 2.232 179.765 177.584 -0.085 0.000 1.162 121 A CA 1.582 53.533 52.037 -0.143 0.000 0.662 121 A CB -0.438 18.498 19.000 -0.107 0.000 0.812 121 A HN 0.404 nan 8.150 nan 0.000 0.450 122 S N -0.540 115.117 115.700 -0.070 0.000 2.496 122 S HA 0.035 4.503 4.470 -0.002 0.000 0.224 122 S C 1.116 175.723 174.600 0.010 0.000 0.996 122 S CA 0.074 58.265 58.200 -0.015 0.000 0.927 122 S CB -0.200 62.991 63.200 -0.015 0.000 0.774 122 S HN 0.535 nan 8.310 nan 0.000 0.524 123 R N 1.971 122.445 120.500 -0.043 0.000 2.399 123 R HA 0.130 4.469 4.340 -0.002 0.000 0.324 123 R C -0.916 175.372 176.300 -0.019 0.000 1.030 123 R CA -0.464 55.616 56.100 -0.033 0.000 0.984 123 R CB -1.186 29.057 30.300 -0.095 0.000 0.961 123 R HN 0.068 nan 8.270 nan 0.000 0.433 124 F N 5.163 125.054 119.950 -0.097 0.000 2.427 124 F HA 0.488 5.013 4.527 -0.002 0.000 0.352 124 F C 1.205 176.920 175.800 -0.141 0.000 1.100 124 F CA 1.415 59.354 58.000 -0.102 0.000 1.191 124 F CB 0.803 39.755 39.000 -0.080 0.000 1.128 124 F HN 0.896 nan 8.300 nan 0.000 0.533 125 G N 3.109 111.508 108.800 -0.670 0.000 2.568 125 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.222 125 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.222 125 G C -0.854 173.746 174.900 -0.500 0.000 1.321 125 G CA -0.515 44.276 45.100 -0.515 0.000 0.893 125 G HN 0.814 nan 8.290 nan 0.000 0.569 126 S N 0.384 115.698 115.700 -0.645 0.000 2.562 126 S HA 0.767 5.235 4.470 -0.002 0.000 0.275 126 S C 0.752 174.944 174.600 -0.681 0.000 1.281 126 S CA 0.782 58.364 58.200 -1.030 0.000 1.045 126 S CB 1.180 63.170 63.200 -2.016 0.000 0.962 126 S HN 2.161 nan 8.310 nan 0.000 0.503 127 G N 0.982 109.508 108.800 -0.456 0.000 2.341 127 G HA2 0.439 4.398 3.960 -0.002 0.000 0.299 127 G HA3 0.439 4.398 3.960 -0.002 0.000 0.299 127 G C -2.398 172.604 174.900 0.170 0.000 1.274 127 G CA -0.723 44.380 45.100 0.004 0.000 0.853 127 G HN 0.552 nan 8.290 nan 0.000 0.493 128 W N 0.148 121.395 121.300 -0.088 0.000 3.032 128 W HA 0.702 5.360 4.660 -0.003 0.000 0.335 128 W C -0.608 175.625 176.519 -0.477 0.000 1.154 128 W CA -0.351 56.771 57.345 -0.371 0.000 1.204 128 W CB 2.405 31.576 29.460 -0.482 0.000 1.416 128 W HN 0.934 nan 8.180 nan 0.000 0.521 129 A N 3.197 125.693 122.820 -0.540 0.000 2.342 129 A HA 0.816 5.135 4.320 -0.002 0.000 0.323 129 A C -2.047 175.345 177.584 -0.319 0.000 1.125 129 A CA -0.368 51.396 52.037 -0.456 0.000 0.785 129 A CB 0.819 19.333 19.000 -0.810 0.000 1.221 129 A HN 0.532 nan 8.150 nan 0.000 0.463 130 W N 0.830 122.238 121.300 0.180 0.000 2.962 130 W HA 0.605 5.264 4.660 -0.002 0.000 0.341 130 W C -0.845 175.967 176.519 0.489 0.000 1.155 130 W CA -0.678 56.892 57.345 0.376 0.000 1.165 130 W CB 1.848 31.448 29.460 0.234 0.000 1.435 130 W HN 0.527 nan 8.180 nan 0.000 0.546 131 L N 4.139 125.823 121.223 0.769 0.000 2.294 131 L HA 0.771 5.109 4.340 -0.002 0.000 0.283 131 L C -0.542 176.598 176.870 0.450 0.000 1.015 131 L CA -0.876 54.336 54.840 0.620 0.000 0.831 131 L CB 0.478 42.857 42.059 0.534 0.000 1.217 131 L HN 0.343 nan 8.230 nan 0.000 0.420 132 V N 2.962 123.104 119.914 0.379 0.000 3.019 132 V HA 0.704 4.822 4.120 -0.002 0.000 0.317 132 V C -1.043 175.213 176.094 0.270 0.000 1.094 132 V CA -0.975 61.478 62.300 0.256 0.000 1.000 132 V CB 1.934 33.852 31.823 0.160 0.000 1.060 132 V HN 0.737 nan 8.190 nan 0.000 0.443 133 L N 2.423 123.809 121.223 0.273 0.000 2.305 133 L HA 0.759 5.098 4.340 -0.002 0.000 0.284 133 L C -0.421 176.575 176.870 0.210 0.000 1.013 133 L CA -0.183 54.827 54.840 0.285 0.000 0.819 133 L CB 1.042 43.331 42.059 0.384 0.000 1.227 133 L HN 1.002 nan 8.230 nan 0.000 0.417 134 K N 3.686 124.178 120.400 0.153 0.000 2.535 134 K HA 0.561 4.879 4.320 -0.002 0.000 0.251 134 K C 0.269 176.913 176.600 0.074 0.000 0.942 134 K CA -0.135 56.214 56.287 0.102 0.000 0.798 134 K CB 1.604 34.157 32.500 0.088 0.000 1.267 134 K HN 0.815 nan 8.250 nan 0.000 0.434 135 G N 4.156 112.986 108.800 0.050 0.000 2.356 135 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.296 135 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.296 135 G C 0.019 174.941 174.900 0.037 0.000 1.022 135 G CA 0.763 45.883 45.100 0.032 0.000 0.961 135 G HN 1.019 nan 8.290 nan 0.000 0.510 136 D N -2.075 118.353 120.400 0.047 0.000 3.059 136 D HA -0.162 4.477 4.640 -0.002 0.000 0.213 136 D C 0.722 177.077 176.300 0.093 0.000 1.144 136 D CA 2.082 56.117 54.000 0.058 0.000 0.975 136 D CB -0.669 40.148 40.800 0.028 0.000 1.125 136 D HN 0.789 nan 8.370 nan 0.000 0.412 137 K N 0.059 120.511 120.400 0.087 0.000 2.259 137 K HA 0.607 4.925 4.320 -0.002 0.000 0.252 137 K C 0.260 176.923 176.600 0.104 0.000 0.936 137 K CA -0.728 55.600 56.287 0.068 0.000 0.810 137 K CB 2.164 34.675 32.500 0.017 0.000 1.143 137 K HN -0.078 nan 8.250 nan 0.000 0.427 138 L N 2.021 123.296 121.223 0.088 0.000 2.375 138 L HA 0.587 4.925 4.340 -0.002 0.000 0.271 138 L C -0.077 176.884 176.870 0.152 0.000 1.107 138 L CA -0.292 54.652 54.840 0.172 0.000 0.806 138 L CB 1.322 43.514 42.059 0.222 0.000 1.146 138 L HN 0.770 nan 8.230 nan 0.000 0.447 139 A N 2.636 125.654 122.820 0.330 0.000 2.587 139 A HA 0.760 5.078 4.320 -0.002 0.000 0.293 139 A C -1.385 176.516 177.584 0.528 0.000 1.087 139 A CA -0.479 51.789 52.037 0.384 0.000 0.692 139 A CB 1.847 20.978 19.000 0.219 0.000 1.291 139 A HN 0.315 nan 8.150 nan 0.000 0.407 140 V N 1.418 121.656 119.914 0.541 0.000 2.459 140 V HA 0.682 4.801 4.120 -0.002 0.000 0.295 140 V C -0.069 176.212 176.094 0.311 0.000 1.029 140 V CA -0.124 62.460 62.300 0.474 0.000 0.874 140 V CB 1.156 33.250 31.823 0.451 0.000 0.985 140 V HN 1.389 nan 8.190 nan 0.000 0.438 141 V N 1.972 122.067 119.914 0.301 0.000 3.181 141 V HA 1.010 5.128 4.120 -0.002 0.000 0.308 141 V C -0.489 175.770 176.094 0.275 0.000 1.214 141 V CA -0.633 61.809 62.300 0.237 0.000 1.053 141 V CB 2.154 34.104 31.823 0.211 0.000 1.069 141 V HN 0.923 nan 8.190 nan 0.000 0.441 142 S N 0.384 116.217 115.700 0.222 0.000 2.569 142 S HA 0.949 5.417 4.470 -0.002 0.000 0.280 142 S C -0.419 174.338 174.600 0.262 0.000 1.111 142 S CA 0.007 58.345 58.200 0.229 0.000 0.887 142 S CB 1.968 65.195 63.200 0.046 0.000 1.095 142 S HN 2.075 nan 8.310 nan 0.000 0.476 143 T N -0.954 113.804 114.554 0.339 0.000 2.901 143 T HA 0.860 5.209 4.350 -0.002 0.000 0.293 143 T C -0.071 174.756 174.700 0.211 0.000 1.084 143 T CA -0.748 61.521 62.100 0.281 0.000 1.008 143 T CB 1.240 70.339 68.868 0.386 0.000 1.170 143 T HN 1.329 nan 8.240 nan 0.000 0.509 144 A N 2.002 124.904 122.820 0.137 0.000 2.302 144 A HA 0.691 5.009 4.320 -0.002 0.000 0.285 144 A C 0.950 178.599 177.584 0.108 0.000 1.105 144 A CA -0.529 51.546 52.037 0.063 0.000 0.816 144 A CB -0.479 18.530 19.000 0.016 0.000 1.067 144 A HN 1.030 nan 8.150 nan 0.000 0.489 145 N N 0.456 119.153 118.700 -0.005 0.000 1.211 145 N HA -0.291 4.447 4.740 -0.002 0.000 0.135 145 N C 0.443 176.259 175.510 0.511 0.000 0.603 145 N CA 2.515 55.623 53.050 0.097 0.000 0.964 145 N CB -0.899 37.602 38.487 0.023 0.000 1.307 145 N HN 0.918 nan 8.380 nan 0.000 0.501 146 H N 0.914 120.216 119.070 0.386 0.000 2.486 146 H HA 0.255 4.809 4.556 -0.003 0.000 0.284 146 H C -0.599 174.771 175.328 0.069 0.000 1.103 146 H CA -0.630 55.529 56.048 0.186 0.000 1.089 146 H CB 0.191 29.957 29.762 0.006 0.000 1.603 146 H HN 0.239 nan 8.280 nan 0.000 0.557 147 D N 0.799 121.332 120.400 0.221 0.000 2.368 147 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 147 D C 0.271 176.623 176.300 0.086 0.000 1.169 147 D CA 0.319 54.387 54.000 0.114 0.000 0.906 147 D CB 1.510 42.370 40.800 0.100 0.000 1.187 147 D HN 0.189 nan 8.370 nan 0.000 0.435 148 S N -0.178 115.478 115.700 -0.074 0.000 2.549 148 S HA 0.469 4.937 4.470 -0.002 0.000 0.280 148 S C -2.263 172.107 174.600 -0.383 0.000 1.109 148 S CA -1.573 56.431 58.200 -0.326 0.000 0.905 148 S CB 1.819 64.800 63.200 -0.365 0.000 1.081 148 S HN -0.042 nan 8.310 nan 0.000 0.477 149 P HA 0.000 nan 4.420 nan 0.000 0.219 149 P C 1.264 178.410 177.300 -0.257 0.000 1.146 149 P CA 0.873 63.731 63.100 -0.403 0.000 0.808 149 P CB 0.018 31.411 31.700 -0.512 0.000 0.779 150 L N -2.039 119.009 121.223 -0.292 0.000 2.353 150 L HA -0.095 4.244 4.340 -0.002 0.000 0.220 150 L C 2.203 179.012 176.870 -0.102 0.000 1.133 150 L CA 1.173 55.918 54.840 -0.158 0.000 0.798 150 L CB -0.711 41.255 42.059 -0.156 0.000 0.922 150 L HN 0.044 nan 8.230 nan 0.000 0.445 151 M N -0.820 118.711 119.600 -0.114 0.000 2.562 151 M HA 0.138 4.617 4.480 -0.002 0.000 0.257 151 M C 0.936 177.209 176.300 -0.045 0.000 1.099 151 M CA 0.586 55.846 55.300 -0.067 0.000 1.099 151 M CB -0.059 32.505 32.600 -0.059 0.000 1.427 151 M HN 0.313 nan 8.290 nan 0.000 0.489 152 G N 0.489 109.257 108.800 -0.052 0.000 2.663 152 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.686 152 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.686 152 G C -0.039 174.847 174.900 -0.024 0.000 1.246 152 G CA -0.613 44.469 45.100 -0.030 0.000 0.795 152 G HN 0.365 nan 8.290 nan 0.000 0.627 153 E N 0.304 120.497 120.200 -0.012 0.000 2.110 153 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 153 E C 2.910 179.510 176.600 0.000 0.000 0.988 153 E CA 1.495 57.893 56.400 -0.003 0.000 0.804 153 E CB -0.124 29.578 29.700 0.004 0.000 0.745 153 E HN 0.903 nan 8.360 nan 0.000 0.458 154 A N 1.423 124.243 122.820 -0.001 0.000 1.908 154 A HA -0.184 4.134 4.320 -0.002 0.000 0.218 154 A C 2.191 179.775 177.584 0.001 0.000 1.181 154 A CA 1.273 53.311 52.037 0.002 0.000 0.627 154 A CB -0.478 18.522 19.000 0.001 0.000 0.818 154 A HN 0.133 nan 8.150 nan 0.000 0.445 155 I N -0.552 120.016 120.570 -0.002 0.000 2.385 155 I HA -0.116 4.053 4.170 -0.002 0.000 0.244 155 I C 2.667 178.787 176.117 0.004 0.000 1.089 155 I CA 1.429 62.728 61.300 -0.001 0.000 1.410 155 I CB -0.123 37.873 38.000 -0.007 0.000 1.117 155 I HN 0.473 nan 8.210 nan 0.000 0.429 156 S N -0.045 115.654 115.700 -0.002 0.000 2.524 156 S HA 0.193 4.661 4.470 -0.002 0.000 0.216 156 S C 1.665 176.277 174.600 0.020 0.000 0.987 156 S CA 0.490 58.695 58.200 0.008 0.000 0.909 156 S CB 0.631 63.821 63.200 -0.017 0.000 0.781 156 S HN 0.602 nan 8.310 nan 0.000 0.521 157 G N 0.496 109.303 108.800 0.013 0.000 2.179 157 G HA2 0.041 4.000 3.960 -0.002 0.000 0.260 157 G HA3 0.041 4.000 3.960 -0.002 0.000 0.260 157 G C 0.158 175.072 174.900 0.024 0.000 0.977 157 G CA -0.036 45.077 45.100 0.021 0.000 0.641 157 G HN 1.506 nan 8.290 nan 0.000 0.533 158 A N -1.205 121.620 122.820 0.008 0.000 2.593 158 A HA 1.070 5.388 4.320 -0.002 0.000 0.290 158 A C -0.072 177.493 177.584 -0.032 0.000 1.126 158 A CA 0.616 52.654 52.037 0.002 0.000 0.695 158 A CB 1.439 20.445 19.000 0.010 0.000 1.290 158 A HN 2.043 nan 8.150 nan 0.000 0.414 159 S N -1.052 114.633 115.700 -0.026 0.000 2.625 159 S HA 0.965 5.434 4.470 -0.002 0.000 0.271 159 S C -0.149 174.441 174.600 -0.017 0.000 1.161 159 S CA 0.053 58.232 58.200 -0.034 0.000 0.820 159 S CB 1.042 64.238 63.200 -0.007 0.000 1.137 159 S HN 2.878 nan 8.310 nan 0.000 0.470 160 G N -0.068 108.730 108.800 -0.002 0.000 2.392 160 G HA2 0.293 4.251 3.960 -0.002 0.000 0.677 160 G HA3 0.293 4.251 3.960 -0.002 0.000 0.677 160 G C -1.450 173.492 174.900 0.071 0.000 1.334 160 G CA -0.719 44.415 45.100 0.056 0.000 0.961 160 G HN 1.483 nan 8.290 nan 0.000 0.616 161 F N 3.610 123.553 119.950 -0.011 0.000 2.404 161 F HA 0.618 5.143 4.527 -0.002 0.000 0.358 161 F C -1.555 174.262 175.800 0.029 0.000 1.120 161 F CA -2.634 55.360 58.000 -0.011 0.000 1.144 161 F CB 1.440 40.453 39.000 0.022 0.000 1.133 161 F HN 0.313 nan 8.300 nan 0.000 0.495 162 P HA 0.008 nan 4.420 nan 0.000 0.271 162 P C 0.474 177.555 177.300 -0.365 0.000 1.233 162 P CA 0.070 62.968 63.100 -0.337 0.000 0.764 162 P CB 1.205 32.698 31.700 -0.345 0.000 0.825 163 I N 3.099 123.677 120.570 0.014 0.000 2.494 163 I HA 0.057 4.225 4.170 -0.002 0.000 0.250 163 I C 1.285 177.495 176.117 0.155 0.000 1.112 163 I CA 1.395 62.762 61.300 0.110 0.000 1.438 163 I CB -0.715 37.426 38.000 0.235 0.000 1.111 163 I HN 0.418 nan 8.210 nan 0.000 0.431 164 M N -1.403 118.354 119.600 0.261 0.000 2.732 164 M HA 0.726 5.204 4.480 -0.002 0.000 0.272 164 M C -0.748 175.811 176.300 0.432 0.000 1.203 164 M CA -0.454 55.012 55.300 0.277 0.000 0.841 164 M CB 1.899 34.584 32.600 0.141 0.000 1.685 164 M HN -0.107 nan 8.290 nan 0.000 0.492 165 G N 0.488 109.508 108.800 0.366 0.000 2.692 165 G HA2 0.732 4.690 3.960 -0.002 0.000 0.291 165 G HA3 0.732 4.690 3.960 -0.002 0.000 0.291 165 G C -2.764 172.157 174.900 0.034 0.000 1.423 165 G CA -0.866 44.355 45.100 0.202 0.000 0.843 165 G HN 1.087 nan 8.290 nan 0.000 0.486 166 L N 0.697 121.643 121.223 -0.462 0.000 2.381 166 L HA 0.626 4.965 4.340 -0.002 0.000 0.274 166 L C -1.040 174.846 176.870 -1.641 0.000 0.988 166 L CA -0.809 53.472 54.840 -0.930 0.000 0.824 166 L CB 2.055 43.504 42.059 -1.016 0.000 1.263 166 L HN 0.490 nan 8.230 nan 0.000 0.410 167 D N 3.354 122.544 120.400 -2.018 0.000 2.343 167 D HA 0.192 4.830 4.640 -0.002 0.000 0.255 167 D C 0.532 176.290 176.300 -0.903 0.000 1.187 167 D CA 0.090 52.746 54.000 -2.240 0.000 0.875 167 D CB 1.291 40.781 40.800 -2.183 0.000 1.136 167 D HN 0.417 nan 8.370 nan 0.000 0.469 168 V N 1.629 121.185 119.914 -0.596 0.000 3.121 168 V HA 0.385 4.504 4.120 -0.002 0.000 0.344 168 V C 0.171 176.205 176.094 -0.101 0.000 1.390 168 V CA -1.034 61.133 62.300 -0.222 0.000 1.177 168 V CB -1.138 30.540 31.823 -0.242 0.000 1.163 168 V HN 0.265 nan 8.190 nan 0.000 0.484 169 W N 1.456 122.446 121.300 -0.518 0.000 2.158 169 W HA 0.357 5.015 4.660 -0.003 0.000 0.339 169 W C 1.583 177.641 176.519 -0.768 0.000 1.294 169 W CA 0.035 57.006 57.345 -0.623 0.000 1.231 169 W CB 0.514 29.408 29.460 -0.944 0.000 1.143 169 W HN 0.250 nan 8.180 nan 0.000 0.571 170 E N 0.348 120.218 120.200 -0.551 0.000 2.204 170 E HA -0.267 4.082 4.350 -0.002 0.000 0.195 170 E C 1.938 178.091 176.600 -0.745 0.000 0.990 170 E CA 1.499 57.359 56.400 -0.901 0.000 0.821 170 E CB -0.252 29.080 29.700 -0.613 0.000 0.750 170 E HN 0.633 nan 8.360 nan 0.000 0.477 171 H N -0.675 118.164 119.070 -0.384 0.000 2.518 171 H HA 0.110 4.665 4.556 -0.002 0.000 0.289 171 H C 1.773 176.810 175.328 -0.485 0.000 1.051 171 H CA 0.776 56.600 56.048 -0.372 0.000 1.280 171 H CB 0.002 29.490 29.762 -0.457 0.000 1.380 171 H HN 0.115 nan 8.280 nan 0.000 0.566 172 A N 0.984 123.502 122.820 -0.503 0.000 2.119 172 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 172 A C 1.357 178.674 177.584 -0.446 0.000 1.152 172 A CA 0.833 52.609 52.037 -0.436 0.000 0.708 172 A CB -0.518 18.244 19.000 -0.396 0.000 0.805 172 A HN 0.755 nan 8.150 nan 0.000 0.460 173 Y N -7.299 112.684 120.300 -0.529 0.000 2.729 173 Y HA 0.396 4.945 4.550 -0.002 0.000 0.266 173 Y C 1.263 177.128 175.900 -0.059 0.000 1.064 173 Y CA -0.847 56.980 58.100 -0.456 0.000 1.251 173 Y CB -0.381 37.362 38.460 -1.196 0.000 1.379 173 Y HN 0.003 nan 8.280 nan 0.000 0.569 174 Y N 1.547 121.628 120.300 -0.364 0.000 2.242 174 Y HA -0.101 4.447 4.550 -0.003 0.000 0.291 174 Y C 2.059 177.937 175.900 -0.035 0.000 1.137 174 Y CA 1.954 59.946 58.100 -0.181 0.000 1.181 174 Y CB -0.103 38.194 38.460 -0.271 0.000 0.989 174 Y HN 0.228 nan 8.280 nan 0.000 0.527 175 L N -0.151 121.099 121.223 0.046 0.000 2.042 175 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 175 L C 2.460 179.283 176.870 -0.079 0.000 1.076 175 L CA 2.036 56.880 54.840 0.007 0.000 0.749 175 L CB -0.417 41.660 42.059 0.030 0.000 0.893 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 K N -0.525 119.808 120.400 -0.111 0.000 2.244 176 K HA -0.006 4.312 4.320 -0.002 0.000 0.200 176 K C 1.594 177.899 176.600 -0.492 0.000 1.052 176 K CA 0.664 56.747 56.287 -0.340 0.000 0.980 176 K CB 0.241 32.435 32.500 -0.511 0.000 0.838 176 K HN 0.125 nan 8.250 nan 0.000 0.481 177 F N 1.257 121.172 119.950 -0.059 0.000 2.704 177 F HA 0.225 4.751 4.527 -0.001 0.000 0.304 177 F C 0.634 176.313 175.800 -0.200 0.000 1.094 177 F CA -0.595 57.368 58.000 -0.063 0.000 1.275 177 F CB 0.267 39.279 39.000 0.020 0.000 1.073 177 F HN -0.045 nan 8.300 nan 0.000 0.586 178 Q N 0.966 120.557 119.800 -0.347 0.000 1.932 178 Q HA -0.361 3.978 4.340 -0.002 0.000 0.407 178 Q C 1.528 177.181 176.000 -0.578 0.000 0.787 178 Q CA 2.014 57.161 55.803 -1.094 0.000 0.852 178 Q CB -1.287 27.080 28.738 -0.619 0.000 3.472 178 Q HN 0.456 nan 8.270 nan 0.000 0.793 179 N N 0.910 119.482 118.700 -0.214 0.000 2.550 179 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 179 N C -0.090 175.469 175.510 0.082 0.000 1.110 179 N CA 0.858 53.975 53.050 0.112 0.000 0.912 179 N CB -0.065 38.484 38.487 0.105 0.000 0.968 179 N HN 0.337 nan 8.380 nan 0.000 0.448 180 R N 1.522 122.049 120.500 0.045 0.000 4.576 180 R HA 0.143 4.482 4.340 -0.002 0.000 0.185 180 R C 1.380 177.601 176.300 -0.133 0.000 1.837 180 R CA -0.213 55.894 56.100 0.013 0.000 1.520 180 R CB 0.004 30.358 30.300 0.089 0.000 1.403 180 R HN 0.260 nan 8.270 nan 0.000 0.831 181 R N 1.518 121.843 120.500 -0.291 0.000 2.105 181 R HA -0.110 4.228 4.340 -0.002 0.000 0.239 181 R C -0.873 175.195 176.300 -0.387 0.000 1.135 181 R CA 1.361 57.071 56.100 -0.649 0.000 0.967 181 R CB -0.494 29.444 30.300 -0.603 0.000 0.861 181 R HN 0.241 nan 8.270 nan 0.000 0.442 182 P HA -0.113 nan 4.420 nan 0.000 0.216 182 P C 0.291 177.512 177.300 -0.131 0.000 1.150 182 P CA 1.318 64.331 63.100 -0.144 0.000 0.837 182 P CB -0.023 31.635 31.700 -0.070 0.000 0.786 183 D N -1.954 118.384 120.400 -0.103 0.000 2.144 183 D HA -0.179 4.460 4.640 -0.002 0.000 0.200 183 D C 1.834 177.986 176.300 -0.248 0.000 0.978 183 D CA 1.059 55.043 54.000 -0.026 0.000 0.833 183 D CB -0.973 39.943 40.800 0.193 0.000 0.961 183 D HN 0.209 nan 8.370 nan 0.000 0.470 184 Y N 1.616 121.401 120.300 -0.858 0.000 2.145 184 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 184 Y C 2.110 177.702 175.900 -0.514 0.000 1.145 184 Y CA 1.185 58.540 58.100 -1.242 0.000 1.148 184 Y CB -0.515 37.141 38.460 -1.341 0.000 0.981 184 Y HN -0.109 nan 8.280 nan 0.000 0.507 185 I N 0.354 120.599 120.570 -0.541 0.000 2.264 185 I HA -0.331 3.837 4.170 -0.002 0.000 0.248 185 I C 2.318 178.206 176.117 -0.381 0.000 1.111 185 I CA 1.690 62.682 61.300 -0.514 0.000 1.382 185 I CB -0.411 37.391 38.000 -0.331 0.000 1.060 185 I HN 0.199 nan 8.210 nan 0.000 0.418 186 K N 0.308 120.605 120.400 -0.172 0.000 2.097 186 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 186 K C 2.027 178.629 176.600 0.004 0.000 1.050 186 K CA 0.920 57.220 56.287 0.021 0.000 0.938 186 K CB -0.062 32.501 32.500 0.104 0.000 0.718 186 K HN 0.197 nan 8.250 nan 0.000 0.442 187 E N 0.480 120.676 120.200 -0.007 0.000 2.153 187 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 187 E C 1.697 178.237 176.600 -0.102 0.000 0.988 187 E CA 0.709 57.155 56.400 0.077 0.000 0.811 187 E CB -0.211 29.706 29.700 0.361 0.000 0.746 187 E HN 0.233 nan 8.360 nan 0.000 0.466 188 F N 0.174 119.899 119.950 -0.375 0.000 2.154 188 F HA -0.213 4.313 4.527 -0.003 0.000 0.301 188 F C 1.748 177.225 175.800 -0.539 0.000 1.087 188 F CA 1.341 59.013 58.000 -0.546 0.000 1.274 188 F CB -0.648 37.921 39.000 -0.719 0.000 1.009 188 F HN 0.031 nan 8.300 nan 0.000 0.485 189 W N 0.621 121.694 121.300 -0.378 0.000 2.387 189 W HA -0.202 4.457 4.660 -0.002 0.000 0.272 189 W C 1.996 178.254 176.519 -0.435 0.000 1.224 189 W CA 0.635 57.727 57.345 -0.421 0.000 1.210 189 W CB -0.499 28.859 29.460 -0.169 0.000 1.125 189 W HN -0.022 nan 8.180 nan 0.000 0.572 190 N N 0.025 118.532 118.700 -0.321 0.000 2.446 190 N HA -0.069 4.670 4.740 -0.002 0.000 0.179 190 N C 1.383 176.568 175.510 -0.541 0.000 1.054 190 N CA 1.555 54.305 53.050 -0.500 0.000 0.905 190 N CB 0.077 37.916 38.487 -1.080 0.000 0.973 190 N HN 0.236 nan 8.380 nan 0.000 0.448 191 V N -2.986 116.542 119.914 -0.643 0.000 3.432 191 V HA 0.293 4.411 4.120 -0.002 0.000 0.298 191 V C 0.667 176.357 176.094 -0.673 0.000 1.464 191 V CA -0.441 61.490 62.300 -0.615 0.000 1.046 191 V CB 0.067 31.440 31.823 -0.751 0.000 0.887 191 V HN -0.155 nan 8.190 nan 0.000 0.441 192 V N 3.319 122.681 119.914 -0.920 0.000 2.529 192 V HA 0.319 4.438 4.120 -0.002 0.000 0.292 192 V C 0.465 176.061 176.094 -0.830 0.000 1.028 192 V CA 0.190 61.849 62.300 -1.069 0.000 1.074 192 V CB 0.792 31.671 31.823 -1.573 0.000 0.958 192 V HN 0.659 nan 8.190 nan 0.000 0.481 193 N N 6.649 125.023 118.700 -0.543 0.000 2.508 193 N HA 0.106 4.844 4.740 -0.002 0.000 0.253 193 N C 0.497 175.855 175.510 -0.253 0.000 1.145 193 N CA 0.106 52.975 53.050 -0.302 0.000 0.973 193 N CB 0.021 38.427 38.487 -0.136 0.000 1.305 193 N HN 0.824 nan 8.380 nan 0.000 0.506 194 W N 1.589 122.852 121.300 -0.062 0.000 2.465 194 W HA -0.064 4.595 4.660 -0.002 0.000 0.268 194 W C 1.414 177.928 176.519 -0.010 0.000 1.242 194 W CA -0.154 57.165 57.345 -0.043 0.000 1.248 194 W CB 0.353 29.775 29.460 -0.064 0.000 1.118 194 W HN 0.423 nan 8.180 nan 0.000 0.587 195 D N 0.135 120.648 120.400 0.188 0.000 2.117 195 D HA -0.195 4.444 4.640 -0.002 0.000 0.198 195 D C 1.817 178.194 176.300 0.129 0.000 0.982 195 D CA 1.541 55.624 54.000 0.139 0.000 0.828 195 D CB -0.513 40.344 40.800 0.095 0.000 0.967 195 D HN 0.157 nan 8.370 nan 0.000 0.464 196 E N 0.901 121.160 120.200 0.099 0.000 2.106 196 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 196 E C 1.881 178.562 176.600 0.135 0.000 0.984 196 E CA 1.206 57.668 56.400 0.102 0.000 0.806 196 E CB -0.253 29.492 29.700 0.074 0.000 0.750 196 E HN 0.146 nan 8.360 nan 0.000 0.458 197 A N 0.793 123.695 122.820 0.137 0.000 1.902 197 A HA -0.057 4.261 4.320 -0.002 0.000 0.217 197 A C 2.439 180.176 177.584 0.256 0.000 1.181 197 A CA 2.034 54.184 52.037 0.188 0.000 0.623 197 A CB -1.022 18.102 19.000 0.206 0.000 0.818 197 A HN 0.381 nan 8.150 nan 0.000 0.443 198 A N -0.153 122.815 122.820 0.247 0.000 1.902 198 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 198 A C 2.509 180.254 177.584 0.269 0.000 1.181 198 A CA 2.072 54.263 52.037 0.256 0.000 0.623 198 A CB -1.019 18.093 19.000 0.187 0.000 0.818 198 A HN 1.053 nan 8.150 nan 0.000 0.443 199 A N -0.070 122.872 122.820 0.203 0.000 1.902 199 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 199 A C 2.249 179.956 177.584 0.205 0.000 1.181 199 A CA 1.595 53.735 52.037 0.171 0.000 0.623 199 A CB -0.473 18.608 19.000 0.135 0.000 0.818 199 A HN 0.559 nan 8.150 nan 0.000 0.443 200 R N -2.072 118.581 120.500 0.255 0.000 2.092 200 R HA -0.078 4.260 4.340 -0.002 0.000 0.231 200 R C 1.984 178.542 176.300 0.431 0.000 1.119 200 R CA 1.432 57.743 56.100 0.353 0.000 0.970 200 R CB -0.465 30.022 30.300 0.312 0.000 0.864 200 R HN 0.590 nan 8.270 nan 0.000 0.440 201 F N 1.589 121.675 119.950 0.226 0.000 2.134 201 F HA -0.106 4.419 4.527 -0.003 0.000 0.299 201 F C 2.208 178.082 175.800 0.124 0.000 1.097 201 F CA 1.152 59.266 58.000 0.191 0.000 1.264 201 F CB -0.364 38.722 39.000 0.144 0.000 1.001 201 F HN -0.038 nan 8.300 nan 0.000 0.479 202 A N 0.474 123.323 122.820 0.049 0.000 1.873 202 A HA -0.017 4.301 4.320 -0.002 0.000 0.215 202 A C 2.453 179.969 177.584 -0.113 0.000 1.186 202 A CA 1.808 53.791 52.037 -0.090 0.000 0.616 202 A CB -1.581 17.439 19.000 0.034 0.000 0.823 202 A HN 0.488 nan 8.150 nan 0.000 0.442 203 A N -1.378 121.427 122.820 -0.026 0.000 1.877 203 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 203 A C 1.514 178.984 177.584 -0.190 0.000 1.186 203 A CA 2.065 54.062 52.037 -0.066 0.000 0.620 203 A CB -0.402 18.604 19.000 0.010 0.000 0.822 203 A HN 0.559 nan 8.150 nan 0.000 0.443 204 K N -3.105 117.158 120.400 -0.228 0.000 3.529 204 K HA -0.214 4.105 4.320 -0.002 0.000 0.313 204 K C -0.356 175.704 176.600 -0.901 0.000 1.316 204 K CA 1.791 57.831 56.287 -0.413 0.000 0.988 204 K CB -1.061 31.263 32.500 -0.294 0.000 1.252 204 K HN 0.551 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.834 120.400 -0.944 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 205 K CA 0.000 55.745 56.287 -0.904 0.000 0.838 205 K CB 0.000 32.271 32.500 -0.382 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543