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 1d5n_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 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 Y N 1.503 121.817 120.300 0.023 0.000 2.314 2 Y HA 0.713 5.262 4.550 -0.003 0.000 0.334 2 Y C 1.186 177.056 175.900 -0.051 0.000 1.266 2 Y CA -0.548 57.558 58.100 0.010 0.000 1.391 2 Y CB 0.844 39.235 38.460 -0.115 0.000 1.306 2 Y HN 0.684 nan 8.280 nan 0.000 0.558 3 T N 2.310 116.954 114.554 0.149 0.000 2.909 3 T HA 0.434 4.783 4.350 -0.003 0.000 0.299 3 T C -1.523 173.179 174.700 0.004 0.000 1.073 3 T CA -0.825 61.302 62.100 0.045 0.000 0.999 3 T CB 0.703 69.613 68.868 0.070 0.000 1.098 3 T HN 0.469 nan 8.240 nan 0.000 0.477 4 L N 7.348 128.518 121.223 -0.089 0.000 2.500 4 L HA 0.448 4.787 4.340 -0.003 0.000 0.272 4 L C -1.950 174.915 176.870 -0.007 0.000 1.149 4 L CA -1.006 53.727 54.840 -0.177 0.000 0.897 4 L CB 0.120 42.007 42.059 -0.288 0.000 1.178 4 L HN 0.465 nan 8.230 nan 0.000 0.473 5 P HA 0.197 nan 4.420 nan 0.000 0.274 5 P C -0.931 176.482 177.300 0.188 0.000 1.231 5 P CA -0.512 62.690 63.100 0.171 0.000 0.790 5 P CB 0.948 32.801 31.700 0.254 0.000 0.951 6 S N 1.934 117.676 115.700 0.070 0.000 2.603 6 S HA 0.299 4.767 4.470 -0.003 0.000 0.268 6 S C 0.440 174.892 174.600 -0.246 0.000 1.317 6 S CA -0.763 57.412 58.200 -0.041 0.000 1.012 6 S CB 0.017 63.172 63.200 -0.074 0.000 0.926 6 S HN 0.330 nan 8.310 nan 0.000 0.539 7 L N 1.852 122.709 121.223 -0.610 0.000 2.452 7 L HA 0.296 4.634 4.340 -0.003 0.000 0.267 7 L C -1.454 175.008 176.870 -0.680 0.000 1.188 7 L CA -1.791 52.540 54.840 -0.848 0.000 0.821 7 L CB 0.399 41.747 42.059 -1.186 0.000 1.102 7 L HN 0.611 nan 8.230 nan 0.000 0.470 8 P HA 0.093 nan 4.420 nan 0.000 0.255 8 P C -1.404 175.650 177.300 -0.410 0.000 1.357 8 P CA 0.360 63.176 63.100 -0.472 0.000 0.839 8 P CB -0.057 31.498 31.700 -0.242 0.000 1.356 9 Y N -4.060 116.142 120.300 -0.163 0.000 2.779 9 Y HA 0.671 5.219 4.550 -0.003 0.000 0.340 9 Y C -0.638 175.116 175.900 -0.244 0.000 1.252 9 Y CA -2.693 55.316 58.100 -0.150 0.000 1.072 9 Y CB -0.124 38.278 38.460 -0.097 0.000 1.343 9 Y HN -0.129 nan 8.280 nan 0.000 0.450 10 A N 0.106 122.963 122.820 0.063 0.000 2.366 10 A HA 0.345 4.663 4.320 -0.003 0.000 0.249 10 A C -0.145 177.452 177.584 0.021 0.000 1.084 10 A CA -0.262 51.741 52.037 -0.055 0.000 0.794 10 A CB -0.277 18.733 19.000 0.016 0.000 1.034 10 A HN 0.812 nan 8.150 nan 0.000 0.491 11 Y N 0.213 120.561 120.300 0.080 0.000 2.483 11 Y HA -0.142 4.407 4.550 -0.002 0.000 0.291 11 Y C 1.630 177.594 175.900 0.107 0.000 1.143 11 Y CA 1.858 60.012 58.100 0.090 0.000 1.289 11 Y CB -0.084 38.408 38.460 0.053 0.000 0.983 11 Y HN 0.765 nan 8.280 nan 0.000 0.556 12 D N -1.807 118.714 120.400 0.202 0.000 2.395 12 D HA 0.173 4.811 4.640 -0.003 0.000 0.213 12 D C 1.654 177.993 176.300 0.066 0.000 1.110 12 D CA 0.563 54.641 54.000 0.131 0.000 0.835 12 D CB -0.437 40.423 40.800 0.100 0.000 0.965 12 D HN 0.128 nan 8.370 nan 0.000 0.505 13 A N 0.452 123.297 122.820 0.043 0.000 2.121 13 A HA 0.064 4.382 4.320 -0.003 0.000 0.218 13 A C 1.952 179.455 177.584 -0.136 0.000 1.154 13 A CA 0.566 52.571 52.037 -0.052 0.000 0.679 13 A CB -0.493 18.468 19.000 -0.065 0.000 0.795 13 A HN 0.344 nan 8.150 nan 0.000 0.458 14 L N -0.365 120.799 121.223 -0.099 0.000 2.640 14 L HA 0.139 4.478 4.340 -0.003 0.000 0.230 14 L C 0.139 177.028 176.870 0.032 0.000 1.123 14 L CA -0.358 54.436 54.840 -0.078 0.000 0.900 14 L CB -0.039 41.967 42.059 -0.089 0.000 1.146 14 L HN 0.219 nan 8.230 nan 0.000 0.484 15 E N 2.084 122.292 120.200 0.012 0.000 2.404 15 E HA 0.054 4.403 4.350 -0.003 0.000 0.261 15 E C -1.685 174.794 176.600 -0.202 0.000 1.074 15 E CA -1.275 55.103 56.400 -0.036 0.000 0.917 15 E CB 0.704 30.399 29.700 -0.008 0.000 0.965 15 E HN -0.034 nan 8.360 nan 0.000 0.433 16 P HA 0.086 nan 4.420 nan 0.000 0.254 16 P C 0.332 177.500 177.300 -0.221 0.000 1.494 16 P CA 0.347 63.295 63.100 -0.254 0.000 0.961 16 P CB 0.223 31.796 31.700 -0.212 0.000 1.493 17 H N -0.453 118.706 119.070 0.149 0.000 2.300 17 H HA 0.160 4.715 4.556 -0.002 0.000 0.312 17 H C 0.303 176.001 175.328 0.615 0.000 1.057 17 H CA 0.635 56.845 56.048 0.270 0.000 1.380 17 H CB -0.485 29.306 29.762 0.049 0.000 1.424 17 H HN 0.083 nan 8.280 nan 0.000 0.534 18 F N 3.641 123.794 119.950 0.339 0.000 2.415 18 F HA 0.149 4.674 4.527 -0.003 0.000 0.348 18 F C 0.568 176.514 175.800 0.243 0.000 1.119 18 F CA -2.099 56.124 58.000 0.371 0.000 1.069 18 F CB 0.622 39.849 39.000 0.379 0.000 1.124 18 F HN 0.150 nan 8.300 nan 0.000 0.472 19 D N 2.967 123.583 120.400 0.360 0.000 2.423 19 D HA -0.020 4.619 4.640 -0.003 0.000 0.238 19 D C 0.759 177.193 176.300 0.222 0.000 1.142 19 D CA -0.211 53.910 54.000 0.203 0.000 0.884 19 D CB 1.225 42.084 40.800 0.098 0.000 1.199 19 D HN 0.733 nan 8.370 nan 0.000 0.438 20 K N 1.237 121.736 120.400 0.166 0.000 2.148 20 K HA -0.251 4.068 4.320 -0.003 0.000 0.204 20 K C 1.995 178.671 176.600 0.127 0.000 1.050 20 K CA 0.886 57.278 56.287 0.175 0.000 0.942 20 K CB -0.162 32.422 32.500 0.140 0.000 0.724 20 K HN 0.525 nan 8.250 nan 0.000 0.446 21 Q N 1.013 120.863 119.800 0.085 0.000 2.084 21 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 21 Q C 1.541 177.587 176.000 0.078 0.000 0.978 21 Q CA 2.176 58.005 55.803 0.045 0.000 0.844 21 Q CB -0.139 28.617 28.738 0.030 0.000 0.898 21 Q HN 0.425 nan 8.270 nan 0.000 0.426 22 T N 1.050 115.686 114.554 0.136 0.000 2.777 22 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 22 T C 1.819 176.708 174.700 0.315 0.000 1.040 22 T CA 1.328 63.545 62.100 0.194 0.000 1.141 22 T CB -0.087 68.892 68.868 0.185 0.000 0.868 22 T HN 0.264 nan 8.240 nan 0.000 0.444 23 M N 1.407 121.217 119.600 0.351 0.000 2.106 23 M HA -0.099 4.380 4.480 -0.003 0.000 0.259 23 M C 2.190 178.666 176.300 0.294 0.000 1.068 23 M CA 1.524 57.084 55.300 0.434 0.000 1.100 23 M CB -1.153 31.724 32.600 0.461 0.000 1.351 23 M HN 0.383 nan 8.290 nan 0.000 0.404 24 E N 0.104 120.302 120.200 -0.003 0.000 2.031 24 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 24 E C 2.123 178.664 176.600 -0.098 0.000 0.994 24 E CA 1.299 57.431 56.400 -0.448 0.000 0.800 24 E CB -0.154 29.229 29.700 -0.529 0.000 0.752 24 E HN 0.498 nan 8.360 nan 0.000 0.447 25 I N 0.282 120.871 120.570 0.033 0.000 2.179 25 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 25 I C 2.619 178.899 176.117 0.272 0.000 1.088 25 I CA 1.273 62.628 61.300 0.091 0.000 1.357 25 I CB -0.584 37.476 38.000 0.100 0.000 1.051 25 I HN 0.221 nan 8.210 nan 0.000 0.409 26 H N -0.160 119.091 119.070 0.301 0.000 2.353 26 H HA -0.277 4.277 4.556 -0.003 0.000 0.298 26 H C 2.463 178.108 175.328 0.529 0.000 1.103 26 H CA 1.993 58.311 56.048 0.451 0.000 1.293 26 H CB 0.072 30.202 29.762 0.614 0.000 1.372 26 H HN 0.402 nan 8.280 nan 0.000 0.501 27 H N -0.515 118.763 119.070 0.347 0.000 2.294 27 H HA -0.092 4.463 4.556 -0.003 0.000 0.306 27 H C 2.328 177.736 175.328 0.134 0.000 1.065 27 H CA 1.835 57.987 56.048 0.173 0.000 1.343 27 H CB -0.031 29.650 29.762 -0.135 0.000 1.396 27 H HN 0.489 nan 8.280 nan 0.000 0.506 28 T N -1.247 113.280 114.554 -0.046 0.000 3.035 28 T HA 0.007 4.355 4.350 -0.003 0.000 0.268 28 T C 1.538 176.150 174.700 -0.148 0.000 1.109 28 T CA 0.579 62.578 62.100 -0.167 0.000 1.119 28 T CB 0.209 69.019 68.868 -0.097 0.000 0.900 28 T HN 0.176 nan 8.240 nan 0.000 0.503 29 K N -0.036 120.295 120.400 -0.115 0.000 2.309 29 K HA 0.229 4.547 4.320 -0.003 0.000 0.210 29 K C 2.326 178.738 176.600 -0.314 0.000 1.114 29 K CA 0.501 56.652 56.287 -0.227 0.000 0.912 29 K CB -0.575 31.751 32.500 -0.289 0.000 1.198 29 K HN 0.372 nan 8.250 nan 0.000 0.471 30 H N 0.712 119.672 119.070 -0.183 0.000 2.276 30 H HA -0.091 4.463 4.556 -0.003 0.000 0.301 30 H C 2.207 177.246 175.328 -0.481 0.000 1.073 30 H CA 1.770 57.581 56.048 -0.394 0.000 1.311 30 H CB -0.298 29.230 29.762 -0.391 0.000 1.379 30 H HN 0.420 nan 8.280 nan 0.000 0.494 31 H N 0.394 119.389 119.070 -0.126 0.000 2.353 31 H HA -0.172 4.382 4.556 -0.003 0.000 0.300 31 H C 2.526 177.814 175.328 -0.065 0.000 1.090 31 H CA 1.235 57.277 56.048 -0.010 0.000 1.327 31 H CB 0.412 30.367 29.762 0.321 0.000 1.383 31 H HN 0.168 nan 8.280 nan 0.000 0.508 32 Q N 0.258 120.012 119.800 -0.076 0.000 2.096 32 Q HA -0.130 4.208 4.340 -0.003 0.000 0.204 32 Q C 2.223 178.140 176.000 -0.139 0.000 0.982 32 Q CA 2.465 58.169 55.803 -0.164 0.000 0.850 32 Q CB -0.453 28.171 28.738 -0.190 0.000 0.901 32 Q HN 0.393 nan 8.270 nan 0.000 0.422 33 T N -0.097 114.323 114.554 -0.224 0.000 2.788 33 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 33 T C 1.139 175.760 174.700 -0.132 0.000 1.044 33 T CA 1.438 63.402 62.100 -0.228 0.000 1.139 33 T CB -0.415 68.249 68.868 -0.340 0.000 0.867 33 T HN 0.325 nan 8.240 nan 0.000 0.454 34 Y N 1.013 121.337 120.300 0.039 0.000 2.181 34 Y HA -0.057 4.492 4.550 -0.002 0.000 0.288 34 Y C 2.586 178.532 175.900 0.078 0.000 1.146 34 Y CA -0.314 57.836 58.100 0.082 0.000 1.164 34 Y CB -1.266 37.271 38.460 0.129 0.000 0.982 34 Y HN 0.013 nan 8.280 nan 0.000 0.515 35 V N 0.641 120.647 119.914 0.153 0.000 2.295 35 V HA -0.315 3.804 4.120 -0.003 0.000 0.246 35 V C 2.025 178.143 176.094 0.040 0.000 1.049 35 V CA 2.096 64.397 62.300 0.001 0.000 1.024 35 V CB -0.622 31.102 31.823 -0.166 0.000 0.648 35 V HN 0.424 nan 8.190 nan 0.000 0.447 36 N N 0.838 119.540 118.700 0.003 0.000 2.069 36 N HA -0.147 4.591 4.740 -0.003 0.000 0.191 36 N C 1.644 177.168 175.510 0.023 0.000 1.031 36 N CA 1.599 54.646 53.050 -0.006 0.000 0.852 36 N CB -0.703 37.763 38.487 -0.035 0.000 1.018 36 N HN 0.451 nan 8.380 nan 0.000 0.423 37 N N 0.879 119.612 118.700 0.054 0.000 2.166 37 N HA -0.039 4.700 4.740 -0.003 0.000 0.186 37 N C 1.584 177.150 175.510 0.093 0.000 1.019 37 N CA 1.104 54.199 53.050 0.076 0.000 0.856 37 N CB -0.407 38.149 38.487 0.115 0.000 0.993 37 N HN 0.268 nan 8.380 nan 0.000 0.426 38 A N 1.273 124.178 122.820 0.141 0.000 1.873 38 A HA -0.085 4.233 4.320 -0.003 0.000 0.215 38 A C 2.051 179.654 177.584 0.033 0.000 1.186 38 A CA 1.216 53.350 52.037 0.162 0.000 0.616 38 A CB -0.443 18.782 19.000 0.374 0.000 0.823 38 A HN 0.191 nan 8.150 nan 0.000 0.442 39 N N 0.564 119.260 118.700 -0.006 0.000 2.166 39 N HA -0.104 4.634 4.740 -0.003 0.000 0.186 39 N C 1.859 177.339 175.510 -0.050 0.000 1.019 39 N CA 1.543 54.539 53.050 -0.089 0.000 0.856 39 N CB -0.571 37.874 38.487 -0.069 0.000 0.993 39 N HN 0.464 nan 8.380 nan 0.000 0.426 40 A N 0.782 123.594 122.820 -0.015 0.000 1.902 40 A HA 0.018 4.336 4.320 -0.003 0.000 0.217 40 A C 2.289 179.870 177.584 -0.005 0.000 1.181 40 A CA 1.941 53.973 52.037 -0.008 0.000 0.623 40 A CB -0.772 18.230 19.000 0.003 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.443 41 A N -0.897 121.926 122.820 0.004 0.000 2.014 41 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 41 A C 1.969 179.549 177.584 -0.008 0.000 1.163 41 A CA 1.118 53.157 52.037 0.004 0.000 0.652 41 A CB -0.384 18.626 19.000 0.017 0.000 0.808 41 A HN 0.446 nan 8.150 nan 0.000 0.449 42 L N -0.886 120.321 121.223 -0.027 0.000 2.509 42 L HA -0.004 4.334 4.340 -0.003 0.000 0.222 42 L C 2.243 179.101 176.870 -0.019 0.000 1.123 42 L CA 0.723 55.545 54.840 -0.031 0.000 0.856 42 L CB -0.084 41.913 42.059 -0.103 0.000 0.985 42 L HN 0.444 nan 8.230 nan 0.000 0.456 43 E N 1.001 121.187 120.200 -0.023 0.000 2.097 43 E HA -0.257 4.091 4.350 -0.003 0.000 0.196 43 E C 2.079 178.681 176.600 0.003 0.000 1.000 43 E CA 1.871 58.262 56.400 -0.015 0.000 0.804 43 E CB -0.045 29.646 29.700 -0.014 0.000 0.740 43 E HN 0.384 nan 8.360 nan 0.000 0.454 44 S N -0.778 114.930 115.700 0.013 0.000 2.631 44 S HA 0.111 4.579 4.470 -0.003 0.000 0.217 44 S C 0.554 175.185 174.600 0.051 0.000 0.958 44 S CA -0.241 57.974 58.200 0.025 0.000 0.920 44 S CB -0.114 63.100 63.200 0.022 0.000 0.776 44 S HN 0.232 nan 8.310 nan 0.000 0.517 45 L N 1.884 123.149 121.223 0.069 0.000 2.679 45 L HA 0.391 4.730 4.340 -0.003 0.000 0.238 45 L C -1.909 175.038 176.870 0.128 0.000 1.330 45 L CA -1.872 53.056 54.840 0.146 0.000 0.935 45 L CB 1.239 43.427 42.059 0.216 0.000 1.243 45 L HN 0.016 nan 8.230 nan 0.000 0.484 46 P HA -0.225 nan 4.420 nan 0.000 0.218 46 P C 1.047 178.344 177.300 -0.005 0.000 1.146 46 P CA 1.317 64.431 63.100 0.023 0.000 0.813 46 P CB 0.242 31.945 31.700 0.006 0.000 0.778 47 E N -0.950 119.227 120.200 -0.040 0.000 2.482 47 E HA -0.071 4.277 4.350 -0.003 0.000 0.196 47 E C 0.962 177.346 176.600 -0.360 0.000 1.047 47 E CA 0.667 56.941 56.400 -0.211 0.000 0.869 47 E CB -0.558 28.953 29.700 -0.315 0.000 0.836 47 E HN 0.260 nan 8.360 nan 0.000 0.520 48 F N 0.368 120.322 119.950 0.006 0.000 2.747 48 F HA 0.417 4.942 4.527 -0.003 0.000 0.305 48 F C 2.376 178.179 175.800 0.005 0.000 1.065 48 F CA 0.257 58.267 58.000 0.017 0.000 1.230 48 F CB 0.029 39.042 39.000 0.021 0.000 1.027 48 F HN 0.051 nan 8.300 nan 0.000 0.607 49 A N 1.106 124.009 122.820 0.138 0.000 2.070 49 A HA -0.214 4.105 4.320 -0.003 0.000 0.220 49 A C 1.637 179.223 177.584 0.004 0.000 1.159 49 A CA 2.072 54.115 52.037 0.010 0.000 0.656 49 A CB -0.908 18.077 19.000 -0.024 0.000 0.800 49 A HN 0.497 nan 8.150 nan 0.000 0.453 50 N N -0.294 118.431 118.700 0.040 0.000 2.412 50 N HA 0.121 4.860 4.740 -0.003 0.000 0.184 50 N C 0.193 175.760 175.510 0.096 0.000 1.101 50 N CA 0.056 53.136 53.050 0.050 0.000 0.881 50 N CB -0.600 37.901 38.487 0.024 0.000 0.969 50 N HN 0.445 nan 8.380 nan 0.000 0.459 51 L N 0.979 122.282 121.223 0.135 0.000 2.397 51 L HA 0.333 4.672 4.340 -0.003 0.000 0.271 51 L C -2.020 174.997 176.870 0.245 0.000 1.148 51 L CA -1.930 53.010 54.840 0.168 0.000 0.825 51 L CB 0.274 42.446 42.059 0.189 0.000 1.117 51 L HN -0.134 nan 8.230 nan 0.000 0.456 52 P HA -0.045 nan 4.420 nan 0.000 0.268 52 P C 0.763 178.161 177.300 0.163 0.000 1.205 52 P CA -0.149 63.055 63.100 0.173 0.000 0.771 52 P CB 0.905 32.662 31.700 0.095 0.000 0.858 53 V N 3.060 123.006 119.914 0.054 0.000 2.324 53 V HA -0.273 3.846 4.120 -0.003 0.000 0.250 53 V C 1.882 177.954 176.094 -0.038 0.000 1.060 53 V CA 1.997 64.244 62.300 -0.088 0.000 1.042 53 V CB -0.790 30.729 31.823 -0.507 0.000 0.650 53 V HN 0.567 nan 8.190 nan 0.000 0.450 54 E N -0.671 119.497 120.200 -0.055 0.000 2.204 54 E HA -0.278 4.070 4.350 -0.003 0.000 0.195 54 E C 2.094 178.699 176.600 0.008 0.000 0.990 54 E CA 1.518 57.894 56.400 -0.039 0.000 0.821 54 E CB 0.023 29.707 29.700 -0.027 0.000 0.750 54 E HN 0.830 nan 8.360 nan 0.000 0.477 55 E N 0.678 120.905 120.200 0.045 0.000 2.086 55 E HA -0.137 4.211 4.350 -0.003 0.000 0.190 55 E C 2.180 178.835 176.600 0.093 0.000 0.975 55 E CA 0.152 56.591 56.400 0.065 0.000 0.813 55 E CB 0.047 29.793 29.700 0.078 0.000 0.768 55 E HN 0.072 nan 8.360 nan 0.000 0.457 56 L N 2.021 123.323 121.223 0.131 0.000 2.042 56 L HA -0.146 4.193 4.340 -0.003 0.000 0.210 56 L C 2.251 179.177 176.870 0.094 0.000 1.076 56 L CA 1.775 56.714 54.840 0.165 0.000 0.749 56 L CB -0.563 41.640 42.059 0.240 0.000 0.893 56 L HN 0.463 nan 8.230 nan 0.000 0.432 57 I N -3.079 117.521 120.570 0.051 0.000 3.083 57 I HA -0.080 4.088 4.170 -0.003 0.000 0.273 57 I C 1.656 177.775 176.117 0.003 0.000 1.297 57 I CA 1.240 62.547 61.300 0.011 0.000 1.452 57 I CB -1.125 36.856 38.000 -0.030 0.000 1.078 57 I HN 0.417 nan 8.210 nan 0.000 0.484 58 T N -2.243 112.325 114.554 0.023 0.000 3.086 58 T HA 0.236 4.584 4.350 -0.003 0.000 0.250 58 T C 0.995 175.720 174.700 0.041 0.000 1.074 58 T CA -0.167 61.945 62.100 0.020 0.000 0.988 58 T CB -0.119 68.762 68.868 0.022 0.000 0.988 58 T HN 0.494 nan 8.240 nan 0.000 0.530 59 K N 0.717 121.154 120.400 0.062 0.000 2.676 59 K HA 0.434 4.753 4.320 -0.003 0.000 0.205 59 K C 0.946 177.570 176.600 0.040 0.000 1.084 59 K CA -0.182 56.159 56.287 0.090 0.000 1.057 59 K CB 0.405 33.020 32.500 0.190 0.000 0.791 59 K HN 0.203 nan 8.250 nan 0.000 0.484 60 L N 0.875 122.098 121.223 -0.000 0.000 2.127 60 L HA -0.216 4.123 4.340 -0.003 0.000 0.211 60 L C 0.895 177.738 176.870 -0.044 0.000 1.089 60 L CA 1.540 56.352 54.840 -0.045 0.000 0.757 60 L CB -0.536 41.508 42.059 -0.026 0.000 0.899 60 L HN 0.280 nan 8.230 nan 0.000 0.434 61 D N -0.854 119.543 120.400 -0.005 0.000 2.348 61 D HA -0.162 4.477 4.640 -0.003 0.000 0.216 61 D C 1.952 178.266 176.300 0.023 0.000 0.970 61 D CA 0.560 54.564 54.000 0.007 0.000 0.889 61 D CB -0.090 40.721 40.800 0.019 0.000 0.912 61 D HN 0.405 nan 8.370 nan 0.000 0.524 62 Q N -0.154 119.674 119.800 0.046 0.000 2.398 62 Q HA 0.153 4.491 4.340 -0.003 0.000 0.204 62 Q C 0.403 176.459 176.000 0.093 0.000 0.932 62 Q CA 0.042 55.927 55.803 0.136 0.000 0.916 62 Q CB 0.443 29.360 28.738 0.299 0.000 1.024 62 Q HN 0.347 nan 8.270 nan 0.000 0.504 63 L N 1.849 122.971 121.223 -0.169 0.000 2.464 63 L HA 0.181 4.519 4.340 -0.003 0.000 0.264 63 L C -2.017 174.789 176.870 -0.107 0.000 1.199 63 L CA -1.996 52.641 54.840 -0.339 0.000 0.818 63 L CB -0.199 41.597 42.059 -0.437 0.000 1.102 63 L HN -0.101 nan 8.230 nan 0.000 0.473 64 P HA 0.012 nan 4.420 nan 0.000 0.269 64 P C 0.079 177.363 177.300 -0.028 0.000 1.209 64 P CA -0.087 63.005 63.100 -0.013 0.000 0.776 64 P CB 0.783 32.485 31.700 0.004 0.000 0.876 65 A N 3.212 126.027 122.820 -0.009 0.000 1.927 65 A HA -0.260 4.058 4.320 -0.003 0.000 0.220 65 A C 1.519 179.098 177.584 -0.009 0.000 1.185 65 A CA 2.422 54.454 52.037 -0.008 0.000 0.639 65 A CB -1.594 17.408 19.000 0.002 0.000 0.820 65 A HN 0.736 nan 8.150 nan 0.000 0.451 66 D N -1.674 118.722 120.400 -0.006 0.000 2.378 66 D HA -0.042 4.597 4.640 -0.003 0.000 0.227 66 D C 1.409 177.703 176.300 -0.009 0.000 1.012 66 D CA 0.778 54.776 54.000 -0.003 0.000 0.905 66 D CB 0.152 40.953 40.800 0.003 0.000 0.895 66 D HN 0.300 nan 8.370 nan 0.000 0.532 67 K N -0.131 120.253 120.400 -0.028 0.000 2.380 67 K HA 0.109 4.427 4.320 -0.003 0.000 0.198 67 K C 1.585 178.154 176.600 -0.052 0.000 1.070 67 K CA -0.211 56.050 56.287 -0.043 0.000 1.040 67 K CB 0.401 32.854 32.500 -0.077 0.000 0.903 67 K HN 0.025 nan 8.250 nan 0.000 0.549 68 K N 1.304 121.675 120.400 -0.049 0.000 2.009 68 K HA -0.143 4.176 4.320 -0.003 0.000 0.210 68 K C 2.093 178.686 176.600 -0.011 0.000 1.049 68 K CA 2.321 58.583 56.287 -0.042 0.000 0.929 68 K CB -0.169 32.313 32.500 -0.030 0.000 0.714 68 K HN 0.281 nan 8.250 nan 0.000 0.440 69 T N -1.047 113.511 114.554 0.007 0.000 2.777 69 T HA -0.100 4.249 4.350 -0.003 0.000 0.266 69 T C 2.042 176.769 174.700 0.045 0.000 1.040 69 T CA 1.498 63.615 62.100 0.029 0.000 1.141 69 T CB -0.646 68.243 68.868 0.034 0.000 0.868 69 T HN 0.016 nan 8.240 nan 0.000 0.444 70 V N 0.817 120.755 119.914 0.041 0.000 2.407 70 V HA 0.022 4.141 4.120 -0.003 0.000 0.248 70 V C 2.582 178.717 176.094 0.069 0.000 1.055 70 V CA 1.694 64.030 62.300 0.060 0.000 1.049 70 V CB -0.546 31.306 31.823 0.048 0.000 0.662 70 V HN 0.596 nan 8.190 nan 0.000 0.455 71 L N -0.359 120.889 121.223 0.041 0.000 2.209 71 L HA -0.013 4.326 4.340 -0.003 0.000 0.207 71 L C 2.684 179.587 176.870 0.054 0.000 1.094 71 L CA 1.487 56.359 54.840 0.053 0.000 0.790 71 L CB -0.553 41.510 42.059 0.007 0.000 0.932 71 L HN 0.323 nan 8.230 nan 0.000 0.447 72 R N 0.494 121.015 120.500 0.034 0.000 2.073 72 R HA -0.183 4.156 4.340 -0.003 0.000 0.234 72 R C 1.952 178.279 176.300 0.045 0.000 1.134 72 R CA 1.909 58.027 56.100 0.030 0.000 0.952 72 R CB -0.118 30.199 30.300 0.028 0.000 0.850 72 R HN 0.343 nan 8.270 nan 0.000 0.433 73 N N 0.636 119.379 118.700 0.072 0.000 2.080 73 N HA -0.109 4.630 4.740 -0.003 0.000 0.189 73 N C 1.322 176.863 175.510 0.052 0.000 1.036 73 N CA 1.464 54.571 53.050 0.095 0.000 0.846 73 N CB -0.431 38.146 38.487 0.149 0.000 1.015 73 N HN 0.360 nan 8.380 nan 0.000 0.423 74 N N 0.550 119.318 118.700 0.113 0.000 2.336 74 N HA 0.066 4.804 4.740 -0.003 0.000 0.177 74 N C 1.558 177.161 175.510 0.156 0.000 1.018 74 N CA 0.701 53.853 53.050 0.170 0.000 0.878 74 N CB -0.010 38.625 38.487 0.245 0.000 0.997 74 N HN 0.160 nan 8.380 nan 0.000 0.433 75 A N 1.044 123.957 122.820 0.155 0.000 1.930 75 A HA 0.062 4.380 4.320 -0.003 0.000 0.217 75 A C 2.322 179.926 177.584 0.033 0.000 1.175 75 A CA 1.704 53.841 52.037 0.168 0.000 0.627 75 A CB -1.013 18.098 19.000 0.186 0.000 0.815 75 A HN 0.328 nan 8.150 nan 0.000 0.443 76 G N -0.319 108.470 108.800 -0.017 0.000 2.421 76 G HA2 0.017 3.976 3.960 -0.003 0.000 0.216 76 G HA3 0.017 3.976 3.960 -0.003 0.000 0.216 76 G C 1.546 176.337 174.900 -0.182 0.000 1.171 76 G CA 1.227 46.270 45.100 -0.095 0.000 0.775 76 G HN 0.672 nan 8.290 nan 0.000 0.543 77 G N -0.059 108.568 108.800 -0.290 0.000 2.440 77 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.218 77 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.218 77 G C 1.649 176.471 174.900 -0.129 0.000 1.154 77 G CA 1.473 46.217 45.100 -0.592 0.000 0.767 77 G HN 0.534 nan 8.290 nan 0.000 0.552 78 H N 1.373 120.405 119.070 -0.063 0.000 2.321 78 H HA 0.130 4.685 4.556 -0.003 0.000 0.300 78 H C 2.674 177.992 175.328 -0.016 0.000 1.087 78 H CA 1.792 57.903 56.048 0.105 0.000 1.319 78 H CB -0.552 29.246 29.762 0.061 0.000 1.379 78 H HN 0.265 nan 8.280 nan 0.000 0.501 79 A N 0.674 123.361 122.820 -0.223 0.000 1.877 79 A HA -0.204 4.115 4.320 -0.003 0.000 0.216 79 A C 2.319 179.730 177.584 -0.290 0.000 1.186 79 A CA 1.704 53.562 52.037 -0.300 0.000 0.620 79 A CB -0.462 18.399 19.000 -0.232 0.000 0.822 79 A HN 0.530 nan 8.150 nan 0.000 0.443 80 N N -0.368 118.116 118.700 -0.360 0.000 2.084 80 N HA -0.143 4.595 4.740 -0.003 0.000 0.190 80 N C 1.535 176.663 175.510 -0.636 0.000 1.030 80 N CA 1.884 54.549 53.050 -0.643 0.000 0.849 80 N CB -0.726 37.087 38.487 -1.125 0.000 1.012 80 N HN 0.717 nan 8.380 nan 0.000 0.423 81 H N -0.084 118.692 119.070 -0.489 0.000 2.423 81 H HA 0.151 4.706 4.556 -0.003 0.000 0.297 81 H C 2.120 177.085 175.328 -0.604 0.000 1.075 81 H CA 1.229 56.897 56.048 -0.633 0.000 1.342 81 H CB -0.042 29.198 29.762 -0.871 0.000 1.395 81 H HN 0.106 nan 8.280 nan 0.000 0.530 82 S N 0.193 115.815 115.700 -0.131 0.000 2.368 82 S HA -0.137 4.332 4.470 -0.003 0.000 0.225 82 S C 2.148 176.779 174.600 0.052 0.000 1.030 82 S CA 1.100 59.385 58.200 0.142 0.000 0.999 82 S CB -0.307 62.910 63.200 0.028 0.000 0.844 82 S HN 0.357 nan 8.310 nan 0.000 0.459 83 L N 0.220 121.412 121.223 -0.051 0.000 2.056 83 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 83 L C 2.158 179.074 176.870 0.077 0.000 1.078 83 L CA 1.411 56.257 54.840 0.009 0.000 0.749 83 L CB -0.354 41.695 42.059 -0.017 0.000 0.901 83 L HN 0.234 nan 8.230 nan 0.000 0.433 84 F N 0.215 120.039 119.950 -0.210 0.000 2.065 84 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 84 F C 1.906 177.717 175.800 0.019 0.000 1.112 84 F CA 1.777 59.680 58.000 -0.162 0.000 1.212 84 F CB -0.890 37.880 39.000 -0.383 0.000 0.975 84 F HN 0.168 nan 8.300 nan 0.000 0.476 85 W N 0.437 121.831 121.300 0.156 0.000 2.358 85 W HA -0.174 4.484 4.660 -0.002 0.000 0.303 85 W C 2.341 178.891 176.519 0.052 0.000 1.208 85 W CA 0.963 58.340 57.345 0.053 0.000 1.274 85 W CB -0.570 28.917 29.460 0.045 0.000 1.138 85 W HN -0.111 nan 8.180 nan 0.000 0.515 86 K N -0.133 120.422 120.400 0.258 0.000 2.366 86 K HA 0.029 4.348 4.320 -0.003 0.000 0.198 86 K C 2.009 178.683 176.600 0.124 0.000 1.044 86 K CA 0.912 57.300 56.287 0.169 0.000 0.973 86 K CB -0.334 32.244 32.500 0.130 0.000 0.767 86 K HN 0.181 nan 8.250 nan 0.000 0.475 87 G N 0.643 109.501 108.800 0.096 0.000 3.141 87 G HA2 0.147 4.105 3.960 -0.003 0.000 0.218 87 G HA3 0.147 4.105 3.960 -0.003 0.000 0.218 87 G C 0.084 174.954 174.900 -0.050 0.000 1.170 87 G CA -0.121 45.003 45.100 0.040 0.000 0.769 87 G HN -0.001 nan 8.290 nan 0.000 0.546 88 L N -0.274 120.937 121.223 -0.020 0.000 2.354 88 L HA 0.753 5.092 4.340 -0.003 0.000 0.269 88 L C -0.328 176.479 176.870 -0.106 0.000 1.005 88 L CA -1.025 53.734 54.840 -0.136 0.000 0.819 88 L CB 2.585 44.554 42.059 -0.150 0.000 1.311 88 L HN -0.007 nan 8.230 nan 0.000 0.423 89 K N 2.209 122.456 120.400 -0.255 0.000 2.663 89 K HA 0.232 4.551 4.320 -0.003 0.000 0.267 89 K C -1.728 174.739 176.600 -0.222 0.000 1.004 89 K CA -0.713 55.445 56.287 -0.214 0.000 0.947 89 K CB 1.522 33.982 32.500 -0.067 0.000 1.372 89 K HN 0.472 nan 8.250 nan 0.000 0.411 90 K N 0.965 121.249 120.400 -0.193 0.000 2.154 90 K HA 0.385 4.704 4.320 -0.003 0.000 0.264 90 K C 0.635 177.194 176.600 -0.068 0.000 1.008 90 K CA 0.848 57.059 56.287 -0.127 0.000 0.937 90 K CB 1.085 33.544 32.500 -0.068 0.000 1.002 90 K HN 0.867 nan 8.250 nan 0.000 0.469 91 G N 1.044 109.817 108.800 -0.044 0.000 2.143 91 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.249 91 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.249 91 G C 0.235 175.138 174.900 0.005 0.000 0.981 91 G CA 0.681 45.773 45.100 -0.012 0.000 0.665 91 G HN 0.715 nan 8.290 nan 0.000 0.528 92 T N -2.239 112.322 114.554 0.012 0.000 2.881 92 T HA 0.708 5.057 4.350 -0.003 0.000 0.278 92 T C -0.072 174.705 174.700 0.127 0.000 0.982 92 T CA 0.345 62.487 62.100 0.071 0.000 0.989 92 T CB 2.370 71.288 68.868 0.084 0.000 1.058 92 T HN 0.451 nan 8.240 nan 0.000 0.529 93 T N 2.200 116.833 114.554 0.133 0.000 2.937 93 T HA 0.403 4.752 4.350 -0.003 0.000 0.297 93 T C -0.741 173.916 174.700 -0.072 0.000 0.991 93 T CA -0.672 61.455 62.100 0.045 0.000 0.990 93 T CB 1.147 70.006 68.868 -0.016 0.000 0.991 93 T HN 0.755 nan 8.240 nan 0.000 0.440 94 L N 5.850 126.823 121.223 -0.417 0.000 2.530 94 L HA 0.372 4.711 4.340 -0.003 0.000 0.273 94 L C 0.176 176.774 176.870 -0.452 0.000 1.141 94 L CA 0.880 55.213 54.840 -0.846 0.000 0.905 94 L CB -0.590 40.487 42.059 -1.638 0.000 1.202 94 L HN 0.806 nan 8.230 nan 0.000 0.473 95 Q N 3.677 123.297 119.800 -0.300 0.000 2.878 95 Q HA 0.801 5.139 4.340 -0.003 0.000 0.341 95 Q C 0.303 176.214 176.000 -0.149 0.000 0.824 95 Q CA -0.834 54.850 55.803 -0.198 0.000 0.811 95 Q CB 0.218 28.885 28.738 -0.118 0.000 1.364 95 Q HN 0.859 nan 8.270 nan 0.000 0.514 96 G N 0.728 109.472 108.800 -0.094 0.000 2.601 96 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.261 96 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.261 96 G C -0.209 174.656 174.900 -0.060 0.000 1.289 96 G CA 0.678 45.748 45.100 -0.049 0.000 0.920 96 G HN 0.789 nan 8.290 nan 0.000 0.571 97 D N -0.358 120.048 120.400 0.010 0.000 2.218 97 D HA 0.007 4.646 4.640 -0.003 0.000 0.204 97 D C 2.404 178.638 176.300 -0.110 0.000 0.976 97 D CA 1.281 55.313 54.000 0.054 0.000 0.853 97 D CB -0.028 40.910 40.800 0.230 0.000 0.939 97 D HN 0.389 nan 8.370 nan 0.000 0.481 98 L N 1.044 122.110 121.223 -0.261 0.000 2.027 98 L HA -0.101 4.237 4.340 -0.003 0.000 0.206 98 L C 1.906 178.464 176.870 -0.519 0.000 1.074 98 L CA 1.798 56.239 54.840 -0.664 0.000 0.745 98 L CB -0.545 41.264 42.059 -0.416 0.000 0.898 98 L HN -0.133 nan 8.230 nan 0.000 0.433 99 K N -0.508 119.657 120.400 -0.391 0.000 2.057 99 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 99 K C 1.943 178.385 176.600 -0.262 0.000 1.049 99 K CA 1.405 57.463 56.287 -0.382 0.000 0.931 99 K CB -0.263 32.034 32.500 -0.338 0.000 0.714 99 K HN 0.418 nan 8.250 nan 0.000 0.440 100 A N 0.959 123.666 122.820 -0.189 0.000 1.930 100 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 100 A C 2.308 179.832 177.584 -0.099 0.000 1.175 100 A CA 1.699 53.669 52.037 -0.112 0.000 0.627 100 A CB -0.696 18.267 19.000 -0.061 0.000 0.815 100 A HN 0.505 nan 8.150 nan 0.000 0.443 101 A N -0.154 122.574 122.820 -0.153 0.000 1.898 101 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 101 A C 2.110 179.642 177.584 -0.086 0.000 1.181 101 A CA 1.367 53.336 52.037 -0.113 0.000 0.620 101 A CB -0.519 18.334 19.000 -0.246 0.000 0.819 101 A HN 0.476 nan 8.150 nan 0.000 0.442 102 I N -0.435 120.035 120.570 -0.167 0.000 2.179 102 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 102 I C 2.494 178.674 176.117 0.105 0.000 1.088 102 I CA 1.616 62.887 61.300 -0.048 0.000 1.357 102 I CB -0.375 37.369 38.000 -0.427 0.000 1.051 102 I HN 0.431 nan 8.210 nan 0.000 0.409 103 E N 0.245 120.431 120.200 -0.024 0.000 2.110 103 E HA -0.267 4.082 4.350 -0.003 0.000 0.193 103 E C 2.230 178.850 176.600 0.033 0.000 0.988 103 E CA 0.964 57.370 56.400 0.010 0.000 0.804 103 E CB -0.111 29.562 29.700 -0.045 0.000 0.745 103 E HN 0.373 nan 8.360 nan 0.000 0.458 104 R N 0.911 121.416 120.500 0.008 0.000 2.073 104 R HA -0.131 4.208 4.340 -0.003 0.000 0.229 104 R C 1.349 177.637 176.300 -0.019 0.000 1.120 104 R CA 1.708 57.808 56.100 -0.001 0.000 0.967 104 R CB 0.134 30.431 30.300 -0.004 0.000 0.862 104 R HN 0.020 nan 8.270 nan 0.000 0.436 105 D N -0.641 119.734 120.400 -0.043 0.000 2.249 105 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 105 D C 0.880 176.954 176.300 -0.376 0.000 0.962 105 D CA 1.043 54.907 54.000 -0.225 0.000 0.860 105 D CB 0.181 40.783 40.800 -0.329 0.000 0.955 105 D HN 0.288 nan 8.370 nan 0.000 0.505 106 F N -1.032 118.946 119.950 0.047 0.000 2.682 106 F HA 0.315 4.840 4.527 -0.002 0.000 0.308 106 F C 1.930 177.764 175.800 0.057 0.000 1.093 106 F CA 0.166 58.219 58.000 0.089 0.000 1.244 106 F CB 1.054 40.159 39.000 0.175 0.000 1.052 106 F HN 0.009 nan 8.300 nan 0.000 0.573 107 G N 0.662 109.557 108.800 0.158 0.000 2.383 107 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.229 107 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.229 107 G C 0.325 175.271 174.900 0.077 0.000 1.089 107 G CA 0.269 45.424 45.100 0.093 0.000 0.640 107 G HN 0.830 nan 8.290 nan 0.000 0.510 108 S N -2.107 113.660 115.700 0.110 0.000 2.578 108 S HA 0.596 5.064 4.470 -0.003 0.000 0.272 108 S C 0.631 175.260 174.600 0.048 0.000 1.145 108 S CA 0.387 58.615 58.200 0.045 0.000 0.835 108 S CB 1.385 64.597 63.200 0.019 0.000 1.104 108 S HN 1.064 nan 8.310 nan 0.000 0.458 109 V N 1.299 121.191 119.914 -0.036 0.000 2.343 109 V HA -0.132 3.987 4.120 -0.003 0.000 0.247 109 V C 2.152 178.215 176.094 -0.051 0.000 1.051 109 V CA 2.437 64.695 62.300 -0.070 0.000 1.036 109 V CB -0.878 30.837 31.823 -0.181 0.000 0.654 109 V HN 0.938 nan 8.190 nan 0.000 0.451 110 D N -0.091 120.259 120.400 -0.082 0.000 2.178 110 D HA -0.124 4.515 4.640 -0.003 0.000 0.201 110 D C 2.055 178.320 176.300 -0.059 0.000 0.980 110 D CA 0.980 54.916 54.000 -0.107 0.000 0.842 110 D CB -0.338 40.413 40.800 -0.082 0.000 0.948 110 D HN 0.362 nan 8.370 nan 0.000 0.472 111 N N -0.155 118.556 118.700 0.018 0.000 2.142 111 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 111 N C 1.530 177.084 175.510 0.073 0.000 1.023 111 N CA 0.386 53.482 53.050 0.076 0.000 0.852 111 N CB -0.453 38.124 38.487 0.150 0.000 0.998 111 N HN 0.214 nan 8.380 nan 0.000 0.424 112 F N 1.926 121.800 119.950 -0.126 0.000 2.102 112 F HA -0.075 4.450 4.527 -0.003 0.000 0.298 112 F C 1.835 177.522 175.800 -0.189 0.000 1.105 112 F CA 1.424 59.155 58.000 -0.448 0.000 1.239 112 F CB -0.252 38.298 39.000 -0.750 0.000 0.991 112 F HN -0.117 nan 8.300 nan 0.000 0.474 113 K N 0.547 120.561 120.400 -0.644 0.000 2.063 113 K HA -0.139 4.180 4.320 -0.003 0.000 0.208 113 K C 2.377 178.913 176.600 -0.108 0.000 1.048 113 K CA 1.360 57.294 56.287 -0.589 0.000 0.928 113 K CB -0.644 31.435 32.500 -0.701 0.000 0.713 113 K HN 0.399 nan 8.250 nan 0.000 0.442 114 A N 1.422 124.188 122.820 -0.090 0.000 1.902 114 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 114 A C 2.080 179.679 177.584 0.025 0.000 1.181 114 A CA 1.685 53.726 52.037 0.006 0.000 0.623 114 A CB -0.433 18.573 19.000 0.009 0.000 0.818 114 A HN 0.390 nan 8.150 nan 0.000 0.443 115 E N -1.525 118.681 120.200 0.010 0.000 2.072 115 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 115 E C 1.746 178.374 176.600 0.047 0.000 0.985 115 E CA 1.135 57.574 56.400 0.066 0.000 0.801 115 E CB -0.225 29.583 29.700 0.179 0.000 0.750 115 E HN 0.607 nan 8.360 nan 0.000 0.452 116 F N 1.746 121.592 119.950 -0.173 0.000 2.146 116 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 116 F C 1.978 177.738 175.800 -0.066 0.000 1.096 116 F CA 1.625 59.552 58.000 -0.122 0.000 1.275 116 F CB 0.070 38.930 39.000 -0.234 0.000 1.008 116 F HN 0.012 nan 8.300 nan 0.000 0.480 117 E N -0.008 120.282 120.200 0.149 0.000 2.077 117 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 117 E C 2.215 178.771 176.600 -0.074 0.000 0.989 117 E CA 1.202 57.633 56.400 0.051 0.000 0.800 117 E CB -0.182 29.613 29.700 0.157 0.000 0.746 117 E HN 0.342 nan 8.360 nan 0.000 0.452 118 K N 0.433 120.806 120.400 -0.044 0.000 2.025 118 K HA -0.124 4.195 4.320 -0.003 0.000 0.207 118 K C 2.194 178.735 176.600 -0.097 0.000 1.049 118 K CA 1.076 57.334 56.287 -0.049 0.000 0.933 118 K CB -0.112 32.383 32.500 -0.007 0.000 0.714 118 K HN 0.067 nan 8.250 nan 0.000 0.438 119 A N 1.135 123.874 122.820 -0.135 0.000 1.908 119 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 119 A C 2.298 179.727 177.584 -0.257 0.000 1.181 119 A CA 2.044 53.981 52.037 -0.166 0.000 0.627 119 A CB -0.712 18.182 19.000 -0.176 0.000 0.818 119 A HN 0.454 nan 8.150 nan 0.000 0.445 120 A N -0.350 122.222 122.820 -0.414 0.000 1.902 120 A HA 0.175 4.493 4.320 -0.003 0.000 0.217 120 A C 2.463 179.881 177.584 -0.277 0.000 1.181 120 A CA 2.090 53.862 52.037 -0.442 0.000 0.623 120 A CB -0.878 17.777 19.000 -0.575 0.000 0.818 120 A HN 1.049 nan 8.150 nan 0.000 0.443 121 A N -0.875 121.822 122.820 -0.206 0.000 1.970 121 A HA 0.057 4.376 4.320 -0.003 0.000 0.216 121 A C 2.257 179.791 177.584 -0.084 0.000 1.170 121 A CA 1.651 53.603 52.037 -0.141 0.000 0.645 121 A CB -0.533 18.406 19.000 -0.103 0.000 0.816 121 A HN 0.424 nan 8.150 nan 0.000 0.447 122 S N -0.434 115.224 115.700 -0.071 0.000 2.522 122 S HA 0.024 4.492 4.470 -0.003 0.000 0.227 122 S C 1.104 175.708 174.600 0.008 0.000 0.986 122 S CA 0.151 58.340 58.200 -0.018 0.000 0.929 122 S CB -0.234 62.953 63.200 -0.020 0.000 0.769 122 S HN 0.516 nan 8.310 nan 0.000 0.529 123 R N 2.021 122.494 120.500 -0.045 0.000 2.402 123 R HA 0.142 4.480 4.340 -0.003 0.000 0.331 123 R C -0.921 175.379 176.300 -0.001 0.000 1.040 123 R CA -0.663 55.417 56.100 -0.033 0.000 0.980 123 R CB -1.324 28.911 30.300 -0.107 0.000 0.967 123 R HN 0.081 nan 8.270 nan 0.000 0.440 124 F N 5.281 125.172 119.950 -0.099 0.000 2.438 124 F HA 0.480 5.006 4.527 -0.002 0.000 0.356 124 F C 1.206 176.924 175.800 -0.136 0.000 1.099 124 F CA 1.429 59.368 58.000 -0.103 0.000 1.185 124 F CB 0.707 39.661 39.000 -0.077 0.000 1.115 124 F HN 0.887 nan 8.300 nan 0.000 0.526 125 G N 3.277 111.670 108.800 -0.677 0.000 2.484 125 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.225 125 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.225 125 G C -0.814 173.778 174.900 -0.512 0.000 1.250 125 G CA -0.432 44.330 45.100 -0.564 0.000 0.926 125 G HN 0.814 nan 8.290 nan 0.000 0.581 126 S N 0.484 115.809 115.700 -0.624 0.000 2.585 126 S HA 0.814 5.283 4.470 -0.003 0.000 0.277 126 S C 0.702 174.926 174.600 -0.627 0.000 1.241 126 S CA 0.825 58.429 58.200 -0.993 0.000 1.041 126 S CB 1.194 63.250 63.200 -1.905 0.000 0.987 126 S HN 2.235 nan 8.310 nan 0.000 0.512 127 G N 0.621 109.134 108.800 -0.478 0.000 2.325 127 G HA2 0.447 4.405 3.960 -0.003 0.000 0.295 127 G HA3 0.447 4.405 3.960 -0.003 0.000 0.295 127 G C -2.606 172.212 174.900 -0.137 0.000 1.274 127 G CA -0.883 44.200 45.100 -0.029 0.000 0.857 127 G HN 0.549 nan 8.290 nan 0.000 0.499 128 W N -0.263 120.936 121.300 -0.169 0.000 2.950 128 W HA 0.757 5.416 4.660 -0.002 0.000 0.340 128 W C 0.038 176.188 176.519 -0.614 0.000 1.139 128 W CA -0.251 56.781 57.345 -0.521 0.000 1.188 128 W CB 2.552 31.514 29.460 -0.830 0.000 1.426 128 W HN 0.923 nan 8.180 nan 0.000 0.531 129 A N 1.895 124.381 122.820 -0.557 0.000 2.318 129 A HA 0.869 5.188 4.320 -0.003 0.000 0.324 129 A C -1.889 175.470 177.584 -0.374 0.000 1.170 129 A CA -0.518 51.209 52.037 -0.515 0.000 0.810 129 A CB 0.415 18.905 19.000 -0.850 0.000 1.198 129 A HN 0.637 nan 8.150 nan 0.000 0.484 130 W N 1.295 122.682 121.300 0.146 0.000 2.864 130 W HA 0.593 5.251 4.660 -0.002 0.000 0.343 130 W C -0.696 176.099 176.519 0.459 0.000 1.109 130 W CA -0.758 56.776 57.345 0.314 0.000 1.192 130 W CB 1.855 31.412 29.460 0.163 0.000 1.426 130 W HN 0.520 nan 8.180 nan 0.000 0.529 131 L N 4.617 126.283 121.223 0.738 0.000 2.298 131 L HA 0.763 5.101 4.340 -0.003 0.000 0.284 131 L C -0.520 176.603 176.870 0.422 0.000 1.013 131 L CA -0.936 54.268 54.840 0.607 0.000 0.824 131 L CB 0.435 42.808 42.059 0.524 0.000 1.221 131 L HN 0.336 nan 8.230 nan 0.000 0.418 132 V N 3.157 123.286 119.914 0.358 0.000 2.960 132 V HA 0.701 4.819 4.120 -0.003 0.000 0.315 132 V C -1.065 175.179 176.094 0.250 0.000 1.087 132 V CA -0.979 61.455 62.300 0.223 0.000 0.982 132 V CB 1.930 33.830 31.823 0.128 0.000 1.039 132 V HN 0.759 nan 8.190 nan 0.000 0.437 133 L N 2.835 124.208 121.223 0.249 0.000 2.298 133 L HA 0.880 5.219 4.340 -0.003 0.000 0.284 133 L C -0.502 176.488 176.870 0.201 0.000 1.013 133 L CA -0.318 54.689 54.840 0.277 0.000 0.824 133 L CB 0.928 43.216 42.059 0.381 0.000 1.221 133 L HN 1.042 nan 8.230 nan 0.000 0.418 134 K N 3.654 124.141 120.400 0.146 0.000 2.535 134 K HA 0.664 4.983 4.320 -0.003 0.000 0.251 134 K C 0.262 176.903 176.600 0.068 0.000 0.942 134 K CA 0.117 56.462 56.287 0.095 0.000 0.798 134 K CB 1.649 34.198 32.500 0.081 0.000 1.267 134 K HN 0.816 nan 8.250 nan 0.000 0.434 135 G N 3.396 112.223 108.800 0.045 0.000 2.283 135 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.280 135 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.280 135 G C -0.171 174.749 174.900 0.033 0.000 1.029 135 G CA 0.580 45.698 45.100 0.029 0.000 0.840 135 G HN 0.918 nan 8.290 nan 0.000 0.505 136 D N -1.839 118.588 120.400 0.044 0.000 3.041 136 D HA -0.146 4.492 4.640 -0.003 0.000 0.220 136 D C 0.601 176.953 176.300 0.087 0.000 1.157 136 D CA 2.073 56.104 54.000 0.052 0.000 0.876 136 D CB -0.827 39.987 40.800 0.023 0.000 1.107 136 D HN 0.848 nan 8.370 nan 0.000 0.422 137 K N -0.247 120.210 120.400 0.094 0.000 2.426 137 K HA 0.616 4.935 4.320 -0.003 0.000 0.251 137 K C 0.036 176.707 176.600 0.119 0.000 0.941 137 K CA -0.778 55.557 56.287 0.080 0.000 0.808 137 K CB 2.226 34.736 32.500 0.017 0.000 1.265 137 K HN -0.116 nan 8.250 nan 0.000 0.432 138 L N 1.851 123.141 121.223 0.112 0.000 2.375 138 L HA 0.675 5.014 4.340 -0.003 0.000 0.271 138 L C -0.166 176.797 176.870 0.155 0.000 1.107 138 L CA -0.354 54.610 54.840 0.207 0.000 0.806 138 L CB 1.344 43.577 42.059 0.291 0.000 1.146 138 L HN 0.804 nan 8.230 nan 0.000 0.447 139 A N 2.591 125.623 122.820 0.353 0.000 2.594 139 A HA 0.723 5.042 4.320 -0.003 0.000 0.295 139 A C -1.356 176.562 177.584 0.557 0.000 1.071 139 A CA -0.469 51.799 52.037 0.386 0.000 0.685 139 A CB 1.761 20.880 19.000 0.198 0.000 1.285 139 A HN 0.311 nan 8.150 nan 0.000 0.405 140 V N 1.053 121.319 119.914 0.586 0.000 2.427 140 V HA 0.724 4.842 4.120 -0.003 0.000 0.286 140 V C -0.178 176.111 176.094 0.325 0.000 1.034 140 V CA -0.236 62.370 62.300 0.510 0.000 0.893 140 V CB 1.223 33.342 31.823 0.494 0.000 0.982 140 V HN 1.178 nan 8.190 nan 0.000 0.452 141 V N 4.264 124.360 119.914 0.303 0.000 3.216 141 V HA 0.889 5.008 4.120 -0.003 0.000 0.302 141 V C -0.650 175.603 176.094 0.265 0.000 1.286 141 V CA 0.063 62.505 62.300 0.236 0.000 1.048 141 V CB 2.997 34.952 31.823 0.219 0.000 1.081 141 V HN 1.052 nan 8.190 nan 0.000 0.442 142 S N 1.724 117.551 115.700 0.212 0.000 2.599 142 S HA 0.944 5.413 4.470 -0.003 0.000 0.287 142 S C -0.603 174.161 174.600 0.272 0.000 1.105 142 S CA 0.044 58.373 58.200 0.214 0.000 0.899 142 S CB 2.074 65.294 63.200 0.032 0.000 1.100 142 S HN 1.721 nan 8.310 nan 0.000 0.482 143 T N -1.153 113.605 114.554 0.341 0.000 2.906 143 T HA 0.846 5.195 4.350 -0.003 0.000 0.295 143 T C -0.166 174.680 174.700 0.242 0.000 1.075 143 T CA -0.740 61.543 62.100 0.306 0.000 1.005 143 T CB 1.204 70.325 68.868 0.422 0.000 1.136 143 T HN 1.323 nan 8.240 nan 0.000 0.498 144 A N 2.153 125.080 122.820 0.178 0.000 2.316 144 A HA 0.701 5.020 4.320 -0.003 0.000 0.284 144 A C 0.923 178.631 177.584 0.206 0.000 1.115 144 A CA -0.515 51.596 52.037 0.122 0.000 0.812 144 A CB -0.487 18.553 19.000 0.067 0.000 1.064 144 A HN 1.036 nan 8.150 nan 0.000 0.489 145 N N 0.215 119.004 118.700 0.148 0.000 1.276 145 N HA -0.211 4.528 4.740 -0.003 0.000 0.137 145 N C 0.182 176.165 175.510 0.788 0.000 0.642 145 N CA 1.830 55.114 53.050 0.390 0.000 0.986 145 N CB -0.638 38.010 38.487 0.269 0.000 1.277 145 N HN 0.755 nan 8.380 nan 0.000 0.495 146 Q N 1.968 122.080 119.800 0.519 0.000 2.189 146 Q HA 0.258 4.597 4.340 -0.003 0.000 0.221 146 Q C -0.880 175.193 176.000 0.122 0.000 0.848 146 Q CA 0.051 56.031 55.803 0.296 0.000 1.007 146 Q CB -0.101 28.663 28.738 0.044 0.000 1.116 146 Q HN 0.407 nan 8.270 nan 0.000 0.481 147 D N 0.925 121.433 120.400 0.180 0.000 2.372 147 D HA 0.133 4.772 4.640 -0.003 0.000 0.243 147 D C -0.113 176.218 176.300 0.051 0.000 1.121 147 D CA 0.359 54.414 54.000 0.091 0.000 0.898 147 D CB 1.117 41.982 40.800 0.109 0.000 1.202 147 D HN -0.087 nan 8.370 nan 0.000 0.428 148 S N 0.797 116.441 115.700 -0.093 0.000 2.548 148 S HA 0.452 4.921 4.470 -0.003 0.000 0.286 148 S C -2.121 172.266 174.600 -0.355 0.000 1.098 148 S CA -1.638 56.369 58.200 -0.321 0.000 0.930 148 S CB 1.883 64.852 63.200 -0.386 0.000 1.070 148 S HN 0.067 nan 8.310 nan 0.000 0.480 149 P HA -0.053 nan 4.420 nan 0.000 0.221 149 P C 1.391 178.544 177.300 -0.245 0.000 1.145 149 P CA 0.894 63.772 63.100 -0.370 0.000 0.795 149 P CB -0.056 31.361 31.700 -0.471 0.000 0.775 150 L N -1.700 119.355 121.223 -0.280 0.000 2.362 150 L HA -0.022 4.317 4.340 -0.003 0.000 0.219 150 L C 2.557 179.367 176.870 -0.100 0.000 1.134 150 L CA 1.003 55.751 54.840 -0.154 0.000 0.807 150 L CB -0.765 41.201 42.059 -0.155 0.000 0.927 150 L HN -0.048 nan 8.230 nan 0.000 0.447 151 M N -0.735 118.799 119.600 -0.111 0.000 2.562 151 M HA 0.133 4.612 4.480 -0.003 0.000 0.257 151 M C 0.948 177.223 176.300 -0.042 0.000 1.099 151 M CA 0.540 55.802 55.300 -0.063 0.000 1.099 151 M CB -0.036 32.530 32.600 -0.057 0.000 1.427 151 M HN 0.325 nan 8.290 nan 0.000 0.489 152 G N 0.701 109.470 108.800 -0.052 0.000 2.699 152 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 -0.069 174.817 174.900 -0.023 0.000 1.301 152 G CA -0.159 44.923 45.100 -0.030 0.000 0.816 152 G HN 0.405 nan 8.290 nan 0.000 0.595 153 E N 0.137 120.330 120.200 -0.011 0.000 2.077 153 E HA 0.014 4.362 4.350 -0.003 0.000 0.193 153 E C 2.897 179.499 176.600 0.004 0.000 0.989 153 E CA 2.097 58.496 56.400 -0.001 0.000 0.800 153 E CB -0.262 29.441 29.700 0.005 0.000 0.746 153 E HN 1.139 nan 8.360 nan 0.000 0.452 154 A N 0.647 123.469 122.820 0.004 0.000 1.917 154 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 154 A C 2.123 179.712 177.584 0.009 0.000 1.182 154 A CA 1.635 53.676 52.037 0.007 0.000 0.633 154 A CB -0.542 18.462 19.000 0.007 0.000 0.819 154 A HN 0.344 nan 8.150 nan 0.000 0.448 155 I N -0.591 119.982 120.570 0.006 0.000 2.385 155 I HA -0.120 4.049 4.170 -0.003 0.000 0.244 155 I C 2.735 178.861 176.117 0.015 0.000 1.089 155 I CA 1.397 62.702 61.300 0.009 0.000 1.410 155 I CB -0.126 37.875 38.000 0.003 0.000 1.117 155 I HN 0.468 nan 8.210 nan 0.000 0.429 156 S N 0.111 115.815 115.700 0.007 0.000 2.501 156 S HA 0.154 4.622 4.470 -0.003 0.000 0.220 156 S C 1.738 176.356 174.600 0.030 0.000 0.997 156 S CA 0.572 58.782 58.200 0.017 0.000 0.919 156 S CB 0.442 63.633 63.200 -0.015 0.000 0.778 156 S HN 0.613 nan 8.310 nan 0.000 0.523 157 G N 0.466 109.279 108.800 0.021 0.000 2.179 157 G HA2 0.015 3.973 3.960 -0.003 0.000 0.260 157 G HA3 0.015 3.973 3.960 -0.003 0.000 0.260 157 G C 0.173 175.091 174.900 0.029 0.000 0.977 157 G CA -0.001 45.116 45.100 0.029 0.000 0.641 157 G HN 1.494 nan 8.290 nan 0.000 0.533 158 A N -1.129 121.698 122.820 0.012 0.000 2.569 158 A HA 1.070 5.388 4.320 -0.003 0.000 0.290 158 A C -0.032 177.533 177.584 -0.033 0.000 1.136 158 A CA 0.611 52.650 52.037 0.002 0.000 0.710 158 A CB 1.520 20.525 19.000 0.008 0.000 1.303 158 A HN 2.037 nan 8.150 nan 0.000 0.413 159 S N -1.161 114.521 115.700 -0.030 0.000 2.625 159 S HA 0.950 5.418 4.470 -0.003 0.000 0.271 159 S C -0.127 174.458 174.600 -0.025 0.000 1.161 159 S CA 0.091 58.268 58.200 -0.037 0.000 0.820 159 S CB 1.007 64.201 63.200 -0.009 0.000 1.137 159 S HN 2.881 nan 8.310 nan 0.000 0.470 160 G N 0.000 108.794 108.800 -0.011 0.000 2.440 160 G HA2 0.273 4.232 3.960 -0.003 0.000 0.684 160 G HA3 0.273 4.232 3.960 -0.003 0.000 0.684 160 G C -1.316 173.619 174.900 0.058 0.000 1.309 160 G CA -0.630 44.495 45.100 0.043 0.000 0.931 160 G HN 1.598 nan 8.290 nan 0.000 0.612 161 F N 2.695 122.626 119.950 -0.032 0.000 2.404 161 F HA 0.637 5.162 4.527 -0.002 0.000 0.358 161 F C -1.874 173.925 175.800 -0.002 0.000 1.120 161 F CA -2.696 55.282 58.000 -0.036 0.000 1.144 161 F CB 1.427 40.425 39.000 -0.004 0.000 1.133 161 F HN 0.263 nan 8.300 nan 0.000 0.495 162 P HA 0.031 nan 4.420 nan 0.000 0.267 162 P C 0.494 177.473 177.300 -0.534 0.000 1.209 162 P CA 0.117 62.956 63.100 -0.435 0.000 0.763 162 P CB 0.667 32.096 31.700 -0.451 0.000 0.816 163 I N 2.329 122.837 120.570 -0.103 0.000 2.731 163 I HA 0.186 4.355 4.170 -0.003 0.000 0.260 163 I C 1.077 177.251 176.117 0.095 0.000 1.138 163 I CA 1.441 62.752 61.300 0.017 0.000 1.461 163 I CB -0.431 37.691 38.000 0.204 0.000 1.128 163 I HN 0.395 nan 8.210 nan 0.000 0.438 164 M N -0.008 119.714 119.600 0.203 0.000 2.732 164 M HA 0.552 5.030 4.480 -0.003 0.000 0.272 164 M C -1.814 174.722 176.300 0.394 0.000 1.203 164 M CA -0.320 55.119 55.300 0.232 0.000 0.841 164 M CB 1.860 34.526 32.600 0.110 0.000 1.685 164 M HN 0.032 nan 8.290 nan 0.000 0.492 165 G N 1.543 110.550 108.800 0.345 0.000 2.677 165 G HA2 0.634 4.593 3.960 -0.003 0.000 0.291 165 G HA3 0.634 4.593 3.960 -0.003 0.000 0.291 165 G C -2.782 172.163 174.900 0.074 0.000 1.435 165 G CA -0.622 44.575 45.100 0.162 0.000 0.826 165 G HN 0.813 nan 8.290 nan 0.000 0.491 166 L N 0.909 121.974 121.223 -0.262 0.000 2.376 166 L HA 0.615 4.954 4.340 -0.003 0.000 0.275 166 L C -0.973 175.347 176.870 -0.918 0.000 0.987 166 L CA -0.845 53.608 54.840 -0.646 0.000 0.828 166 L CB 1.940 43.411 42.059 -0.981 0.000 1.249 166 L HN 0.486 nan 8.230 nan 0.000 0.409 167 D N 3.376 122.884 120.400 -1.486 0.000 2.339 167 D HA 0.181 4.820 4.640 -0.003 0.000 0.256 167 D C 0.590 176.363 176.300 -0.878 0.000 1.214 167 D CA 0.087 52.876 54.000 -2.019 0.000 0.877 167 D CB 1.246 40.713 40.800 -2.221 0.000 1.111 167 D HN 0.409 nan 8.370 nan 0.000 0.478 168 V N 1.611 121.094 119.914 -0.718 0.000 3.121 168 V HA 0.379 4.497 4.120 -0.003 0.000 0.344 168 V C 0.202 176.162 176.094 -0.223 0.000 1.390 168 V CA -1.024 61.101 62.300 -0.291 0.000 1.177 168 V CB -1.129 30.526 31.823 -0.279 0.000 1.163 168 V HN 0.264 nan 8.190 nan 0.000 0.484 169 W N 1.354 122.229 121.300 -0.708 0.000 2.158 169 W HA 0.355 5.013 4.660 -0.003 0.000 0.339 169 W C 1.581 177.566 176.519 -0.890 0.000 1.294 169 W CA 0.012 56.895 57.345 -0.771 0.000 1.231 169 W CB 0.511 29.295 29.460 -1.126 0.000 1.143 169 W HN 0.236 nan 8.180 nan 0.000 0.571 170 E N 0.294 120.113 120.200 -0.636 0.000 2.204 170 E HA -0.271 4.078 4.350 -0.003 0.000 0.195 170 E C 1.982 178.101 176.600 -0.803 0.000 0.990 170 E CA 1.501 57.336 56.400 -0.943 0.000 0.821 170 E CB -0.195 29.125 29.700 -0.633 0.000 0.750 170 E HN 0.615 nan 8.360 nan 0.000 0.477 171 H N -1.021 117.780 119.070 -0.448 0.000 2.489 171 H HA 0.096 4.651 4.556 -0.003 0.000 0.293 171 H C 1.782 176.767 175.328 -0.572 0.000 1.066 171 H CA 0.813 56.591 56.048 -0.451 0.000 1.305 171 H CB 0.003 29.402 29.762 -0.604 0.000 1.386 171 H HN 0.113 nan 8.280 nan 0.000 0.551 172 A N 0.969 123.419 122.820 -0.618 0.000 2.119 172 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 172 A C 1.389 178.675 177.584 -0.496 0.000 1.152 172 A CA 0.888 52.621 52.037 -0.507 0.000 0.708 172 A CB -0.544 18.193 19.000 -0.439 0.000 0.805 172 A HN 0.762 nan 8.150 nan 0.000 0.460 173 Y N -7.332 112.619 120.300 -0.581 0.000 2.648 173 Y HA 0.383 4.931 4.550 -0.002 0.000 0.270 173 Y C 1.320 177.163 175.900 -0.094 0.000 1.043 173 Y CA -0.797 56.995 58.100 -0.513 0.000 1.238 173 Y CB -0.356 37.330 38.460 -1.291 0.000 1.385 173 Y HN 0.004 nan 8.280 nan 0.000 0.569 174 Y N 1.601 121.660 120.300 -0.401 0.000 2.224 174 Y HA -0.131 4.417 4.550 -0.004 0.000 0.289 174 Y C 2.108 177.975 175.900 -0.054 0.000 1.146 174 Y CA 1.954 59.935 58.100 -0.199 0.000 1.182 174 Y CB -0.132 38.154 38.460 -0.291 0.000 0.983 174 Y HN 0.227 nan 8.280 nan 0.000 0.524 175 L N -0.105 121.129 121.223 0.017 0.000 2.042 175 L HA -0.285 4.054 4.340 -0.003 0.000 0.210 175 L C 2.439 179.248 176.870 -0.101 0.000 1.076 175 L CA 2.190 57.022 54.840 -0.013 0.000 0.749 175 L CB -0.436 41.632 42.059 0.016 0.000 0.893 175 L HN 0.177 nan 8.230 nan 0.000 0.432 176 K N -0.663 119.653 120.400 -0.140 0.000 2.244 176 K HA -0.006 4.312 4.320 -0.003 0.000 0.200 176 K C 1.608 177.894 176.600 -0.522 0.000 1.052 176 K CA 0.575 56.640 56.287 -0.369 0.000 0.980 176 K CB 0.232 32.402 32.500 -0.549 0.000 0.838 176 K HN 0.110 nan 8.250 nan 0.000 0.481 177 F N 1.173 121.074 119.950 -0.081 0.000 2.720 177 F HA 0.255 4.781 4.527 -0.001 0.000 0.301 177 F C 0.633 176.309 175.800 -0.207 0.000 1.103 177 F CA -0.568 57.386 58.000 -0.078 0.000 1.291 177 F CB 0.274 39.273 39.000 -0.001 0.000 1.086 177 F HN -0.039 nan 8.300 nan 0.000 0.592 178 Q N 0.870 120.457 119.800 -0.355 0.000 1.669 178 Q HA -0.355 3.983 4.340 -0.003 0.000 0.383 178 Q C 1.527 177.252 176.000 -0.458 0.000 0.879 178 Q CA 1.935 57.087 55.803 -1.084 0.000 0.787 178 Q CB -1.233 27.139 28.738 -0.609 0.000 3.896 178 Q HN 0.441 nan 8.270 nan 0.000 0.687 179 N N 0.974 119.593 118.700 -0.136 0.000 2.512 179 N HA -0.121 4.617 4.740 -0.003 0.000 0.183 179 N C -0.104 175.459 175.510 0.088 0.000 1.073 179 N CA 1.002 54.141 53.050 0.148 0.000 0.911 179 N CB -0.093 38.468 38.487 0.124 0.000 0.964 179 N HN 0.355 nan 8.380 nan 0.000 0.447 180 R N 1.431 121.960 120.500 0.048 0.000 4.860 180 R HA 0.146 4.485 4.340 -0.003 0.000 0.191 180 R C 1.351 177.570 176.300 -0.134 0.000 1.936 180 R CA -0.223 55.885 56.100 0.013 0.000 1.609 180 R CB -0.052 30.302 30.300 0.089 0.000 1.392 180 R HN 0.252 nan 8.270 nan 0.000 0.844 181 R N 1.538 121.854 120.500 -0.307 0.000 2.091 181 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 181 R C -0.839 175.219 176.300 -0.402 0.000 1.136 181 R CA 1.431 57.125 56.100 -0.676 0.000 0.959 181 R CB -0.590 29.313 30.300 -0.661 0.000 0.856 181 R HN 0.237 nan 8.270 nan 0.000 0.437 182 P HA -0.113 nan 4.420 nan 0.000 0.218 182 P C 0.332 177.551 177.300 -0.135 0.000 1.148 182 P CA 1.311 64.320 63.100 -0.152 0.000 0.822 182 P CB -0.035 31.620 31.700 -0.075 0.000 0.784 183 D N -1.976 118.357 120.400 -0.110 0.000 2.117 183 D HA -0.180 4.458 4.640 -0.003 0.000 0.198 183 D C 1.827 177.992 176.300 -0.226 0.000 0.982 183 D CA 1.054 55.037 54.000 -0.028 0.000 0.828 183 D CB -1.010 39.892 40.800 0.170 0.000 0.967 183 D HN 0.192 nan 8.370 nan 0.000 0.464 184 Y N 1.332 121.131 120.300 -0.836 0.000 2.181 184 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 184 Y C 2.028 177.634 175.900 -0.490 0.000 1.146 184 Y CA 1.206 58.567 58.100 -1.232 0.000 1.164 184 Y CB -0.463 37.133 38.460 -1.441 0.000 0.982 184 Y HN -0.075 nan 8.280 nan 0.000 0.515 185 I N 0.157 120.410 120.570 -0.527 0.000 2.286 185 I HA -0.292 3.876 4.170 -0.003 0.000 0.248 185 I C 2.272 178.171 176.117 -0.364 0.000 1.115 185 I CA 1.197 62.200 61.300 -0.495 0.000 1.392 185 I CB -0.376 37.421 38.000 -0.338 0.000 1.065 185 I HN 0.100 nan 8.210 nan 0.000 0.418 186 K N 0.562 120.866 120.400 -0.160 0.000 2.097 186 K HA -0.126 4.193 4.320 -0.003 0.000 0.205 186 K C 1.945 178.574 176.600 0.048 0.000 1.050 186 K CA 1.118 57.431 56.287 0.044 0.000 0.938 186 K CB -0.325 32.246 32.500 0.119 0.000 0.718 186 K HN 0.291 nan 8.250 nan 0.000 0.442 187 E N 0.185 120.407 120.200 0.037 0.000 2.150 187 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 187 E C 1.761 178.354 176.600 -0.012 0.000 0.985 187 E CA 0.419 56.905 56.400 0.143 0.000 0.814 187 E CB -0.277 29.674 29.700 0.419 0.000 0.752 187 E HN 0.210 nan 8.360 nan 0.000 0.466 188 F N 0.174 119.960 119.950 -0.274 0.000 2.161 188 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 188 F C 1.754 177.297 175.800 -0.429 0.000 1.089 188 F CA 1.340 59.085 58.000 -0.425 0.000 1.282 188 F CB -0.656 37.999 39.000 -0.575 0.000 1.010 188 F HN 0.030 nan 8.300 nan 0.000 0.485 189 W N 0.592 121.703 121.300 -0.314 0.000 2.387 189 W HA -0.212 4.446 4.660 -0.002 0.000 0.272 189 W C 1.960 178.236 176.519 -0.405 0.000 1.224 189 W CA 0.607 57.733 57.345 -0.366 0.000 1.210 189 W CB -0.445 28.937 29.460 -0.130 0.000 1.125 189 W HN -0.014 nan 8.180 nan 0.000 0.572 190 N N -0.133 118.398 118.700 -0.282 0.000 2.446 190 N HA -0.065 4.673 4.740 -0.003 0.000 0.179 190 N C 1.417 176.560 175.510 -0.611 0.000 1.054 190 N CA 1.537 54.278 53.050 -0.515 0.000 0.905 190 N CB 0.079 37.957 38.487 -1.016 0.000 0.973 190 N HN 0.230 nan 8.380 nan 0.000 0.448 191 V N -3.004 116.512 119.914 -0.663 0.000 3.432 191 V HA 0.293 4.411 4.120 -0.003 0.000 0.298 191 V C 0.720 176.412 176.094 -0.670 0.000 1.464 191 V CA -0.420 61.500 62.300 -0.633 0.000 1.046 191 V CB 0.038 31.397 31.823 -0.773 0.000 0.887 191 V HN -0.143 nan 8.190 nan 0.000 0.441 192 V N 3.095 122.446 119.914 -0.938 0.000 2.485 192 V HA 0.196 4.314 4.120 -0.003 0.000 0.287 192 V C 0.618 176.200 176.094 -0.853 0.000 1.022 192 V CA 0.349 61.989 62.300 -1.100 0.000 1.067 192 V CB 0.351 31.163 31.823 -1.685 0.000 0.967 192 V HN 0.747 nan 8.190 nan 0.000 0.479 193 N N 5.882 124.253 118.700 -0.548 0.000 2.466 193 N HA 0.080 4.819 4.740 -0.003 0.000 0.263 193 N C 0.480 175.825 175.510 -0.275 0.000 1.178 193 N CA -0.189 52.673 53.050 -0.313 0.000 0.983 193 N CB 0.184 38.594 38.487 -0.128 0.000 1.331 193 N HN 0.884 nan 8.380 nan 0.000 0.500 194 W N 1.847 123.108 121.300 -0.064 0.000 2.465 194 W HA -0.072 4.587 4.660 -0.002 0.000 0.268 194 W C 1.485 177.995 176.519 -0.015 0.000 1.242 194 W CA -0.345 56.971 57.345 -0.048 0.000 1.248 194 W CB 0.299 29.715 29.460 -0.073 0.000 1.118 194 W HN 0.537 nan 8.180 nan 0.000 0.587 195 D N 0.141 120.648 120.400 0.179 0.000 2.097 195 D HA -0.187 4.451 4.640 -0.003 0.000 0.197 195 D C 1.839 178.214 176.300 0.126 0.000 0.984 195 D CA 1.471 55.551 54.000 0.133 0.000 0.826 195 D CB -0.505 40.348 40.800 0.089 0.000 0.973 195 D HN 0.118 nan 8.370 nan 0.000 0.460 196 E N 0.948 121.205 120.200 0.096 0.000 2.106 196 E HA -0.039 4.310 4.350 -0.003 0.000 0.192 196 E C 1.863 178.542 176.600 0.132 0.000 0.984 196 E CA 1.210 57.669 56.400 0.099 0.000 0.806 196 E CB -0.286 29.456 29.700 0.070 0.000 0.750 196 E HN 0.142 nan 8.360 nan 0.000 0.458 197 A N 0.727 123.628 122.820 0.135 0.000 1.902 197 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 197 A C 2.423 180.168 177.584 0.268 0.000 1.181 197 A CA 1.996 54.150 52.037 0.194 0.000 0.623 197 A CB -0.952 18.185 19.000 0.228 0.000 0.818 197 A HN 0.369 nan 8.150 nan 0.000 0.443 198 A N -0.193 122.780 122.820 0.256 0.000 1.930 198 A HA 0.197 4.515 4.320 -0.003 0.000 0.217 198 A C 2.485 180.227 177.584 0.262 0.000 1.175 198 A CA 1.954 54.144 52.037 0.254 0.000 0.627 198 A CB -0.938 18.171 19.000 0.181 0.000 0.815 198 A HN 1.009 nan 8.150 nan 0.000 0.443 199 A N -0.108 122.832 122.820 0.201 0.000 1.902 199 A HA -0.153 4.166 4.320 -0.003 0.000 0.217 199 A C 2.250 179.956 177.584 0.204 0.000 1.181 199 A CA 1.495 53.633 52.037 0.168 0.000 0.623 199 A CB -0.451 18.628 19.000 0.132 0.000 0.818 199 A HN 0.543 nan 8.150 nan 0.000 0.443 200 R N -2.063 118.590 120.500 0.255 0.000 2.092 200 R HA -0.089 4.249 4.340 -0.003 0.000 0.231 200 R C 1.981 178.550 176.300 0.448 0.000 1.119 200 R CA 1.489 57.807 56.100 0.364 0.000 0.970 200 R CB -0.471 30.002 30.300 0.289 0.000 0.864 200 R HN 0.576 nan 8.270 nan 0.000 0.440 201 F N 1.487 121.580 119.950 0.239 0.000 2.171 201 F HA -0.118 4.407 4.527 -0.003 0.000 0.300 201 F C 2.194 178.074 175.800 0.134 0.000 1.090 201 F CA 1.135 59.256 58.000 0.202 0.000 1.293 201 F CB -0.291 38.796 39.000 0.145 0.000 1.013 201 F HN -0.031 nan 8.300 nan 0.000 0.486 202 A N 0.284 123.156 122.820 0.087 0.000 1.873 202 A HA 0.002 4.321 4.320 -0.003 0.000 0.215 202 A C 2.414 179.943 177.584 -0.090 0.000 1.186 202 A CA 1.662 53.678 52.037 -0.035 0.000 0.616 202 A CB -1.529 17.509 19.000 0.063 0.000 0.823 202 A HN 0.444 nan 8.150 nan 0.000 0.442 203 A N -1.458 121.348 122.820 -0.024 0.000 1.969 203 A HA -0.001 4.318 4.320 -0.003 0.000 0.218 203 A C 1.395 178.856 177.584 -0.205 0.000 1.169 203 A CA 1.663 53.655 52.037 -0.076 0.000 0.635 203 A CB -0.317 18.675 19.000 -0.014 0.000 0.810 203 A HN 0.504 nan 8.150 nan 0.000 0.445 204 K N -2.359 117.900 120.400 -0.236 0.000 3.472 204 K HA -0.252 4.067 4.320 -0.003 0.000 0.315 204 K C 0.077 176.109 176.600 -0.947 0.000 1.320 204 K CA 1.535 57.581 56.287 -0.403 0.000 0.962 204 K CB -1.756 30.561 32.500 -0.304 0.000 1.251 204 K HN 0.748 nan 8.250 nan 0.000 0.443 205 K N 0.000 119.654 120.400 -1.243 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.480 56.287 -1.346 0.000 0.838 205 K CB 0.000 32.027 32.500 -0.789 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543