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_D 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 0.000 174.554 174.600 -0.077 0.000 1.055 1 S CA 0.000 58.087 58.200 -0.188 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 Y N 1.141 121.436 120.300 -0.010 0.000 2.299 2 Y HA 0.641 5.191 4.550 0.000 0.000 0.326 2 Y C 1.103 176.957 175.900 -0.076 0.000 1.164 2 Y CA -0.613 57.464 58.100 -0.038 0.000 1.234 2 Y CB 1.255 39.598 38.460 -0.195 0.000 1.219 2 Y HN 0.746 nan 8.280 nan 0.000 0.497 3 T N 4.432 119.079 114.554 0.155 0.000 2.794 3 T HA 0.308 4.658 4.350 0.000 0.000 0.280 3 T C -0.663 174.059 174.700 0.037 0.000 0.987 3 T CA -0.677 61.463 62.100 0.067 0.000 0.993 3 T CB 0.804 69.722 68.868 0.082 0.000 0.939 3 T HN 0.428 nan 8.240 nan 0.000 0.449 4 L N 7.574 128.767 121.223 -0.050 0.000 2.500 4 L HA 0.312 4.652 4.340 0.000 0.000 0.272 4 L C -1.948 174.929 176.870 0.013 0.000 1.149 4 L CA -1.219 53.546 54.840 -0.124 0.000 0.897 4 L CB -0.028 41.895 42.059 -0.226 0.000 1.178 4 L HN 0.349 nan 8.230 nan 0.000 0.473 5 P HA 0.138 nan 4.420 nan 0.000 0.274 5 P C -0.787 176.617 177.300 0.174 0.000 1.231 5 P CA -0.390 62.812 63.100 0.169 0.000 0.790 5 P CB 0.891 32.744 31.700 0.255 0.000 0.951 6 S N 1.263 116.997 115.700 0.057 0.000 2.601 6 S HA 0.250 4.720 4.470 0.000 0.000 0.271 6 S C 0.390 174.835 174.600 -0.258 0.000 1.305 6 S CA -0.452 57.719 58.200 -0.048 0.000 1.022 6 S CB 0.087 63.247 63.200 -0.067 0.000 0.940 6 S HN 0.311 nan 8.310 nan 0.000 0.525 7 L N 4.016 124.892 121.223 -0.579 0.000 2.439 7 L HA 0.272 4.612 4.340 0.000 0.000 0.269 7 L C -1.301 175.154 176.870 -0.692 0.000 1.179 7 L CA -1.439 52.901 54.840 -0.834 0.000 0.828 7 L CB 0.051 41.435 42.059 -1.126 0.000 1.106 7 L HN 0.437 nan 8.230 nan 0.000 0.467 8 P HA 0.032 nan 4.420 nan 0.000 0.256 8 P C -1.441 175.611 177.300 -0.413 0.000 1.335 8 P CA 0.465 63.271 63.100 -0.491 0.000 0.808 8 P CB -0.123 31.414 31.700 -0.272 0.000 1.305 9 Y N -3.708 116.493 120.300 -0.164 0.000 2.779 9 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 9 Y C -0.606 175.146 175.900 -0.248 0.000 1.252 9 Y CA -2.494 55.515 58.100 -0.151 0.000 1.072 9 Y CB -0.128 38.273 38.460 -0.098 0.000 1.343 9 Y HN -0.091 nan 8.280 nan 0.000 0.450 10 A N 0.103 122.959 122.820 0.060 0.000 2.346 10 A HA 0.361 4.681 4.320 0.000 0.000 0.252 10 A C -0.083 177.498 177.584 -0.004 0.000 1.089 10 A CA -0.256 51.739 52.037 -0.070 0.000 0.797 10 A CB -0.250 18.751 19.000 0.003 0.000 1.047 10 A HN 0.813 nan 8.150 nan 0.000 0.494 11 Y N 0.176 120.532 120.300 0.093 0.000 2.333 11 Y HA -0.146 4.405 4.550 0.000 0.000 0.290 11 Y C 1.599 177.560 175.900 0.102 0.000 1.144 11 Y CA 2.015 60.175 58.100 0.099 0.000 1.228 11 Y CB -0.183 38.315 38.460 0.063 0.000 0.985 11 Y HN 0.771 nan 8.280 nan 0.000 0.542 12 D N -1.632 118.888 120.400 0.199 0.000 2.368 12 D HA 0.174 4.814 4.640 0.000 0.000 0.218 12 D C 1.632 177.968 176.300 0.059 0.000 1.112 12 D CA 0.554 54.630 54.000 0.127 0.000 0.834 12 D CB -0.469 40.389 40.800 0.096 0.000 0.953 12 D HN 0.128 nan 8.370 nan 0.000 0.505 13 A N 0.317 123.156 122.820 0.032 0.000 2.121 13 A HA 0.056 4.376 4.320 0.000 0.000 0.218 13 A C 1.841 179.343 177.584 -0.137 0.000 1.154 13 A CA 0.592 52.594 52.037 -0.059 0.000 0.679 13 A CB -0.483 18.471 19.000 -0.077 0.000 0.795 13 A HN 0.371 nan 8.150 nan 0.000 0.458 14 L N -0.415 120.746 121.223 -0.103 0.000 2.640 14 L HA 0.143 4.483 4.340 0.000 0.000 0.230 14 L C 0.150 177.027 176.870 0.012 0.000 1.123 14 L CA -0.366 54.420 54.840 -0.089 0.000 0.900 14 L CB -0.050 41.944 42.059 -0.108 0.000 1.146 14 L HN 0.224 nan 8.230 nan 0.000 0.484 15 E N 2.233 122.435 120.200 0.004 0.000 2.404 15 E HA 0.036 4.386 4.350 0.000 0.000 0.261 15 E C -1.639 174.840 176.600 -0.201 0.000 1.074 15 E CA -1.132 55.247 56.400 -0.036 0.000 0.917 15 E CB 0.677 30.372 29.700 -0.008 0.000 0.965 15 E HN -0.014 nan 8.360 nan 0.000 0.433 16 P HA 0.059 nan 4.420 nan 0.000 0.258 16 P C 0.371 177.566 177.300 -0.174 0.000 1.416 16 P CA 0.376 63.340 63.100 -0.228 0.000 0.927 16 P CB 0.271 31.851 31.700 -0.199 0.000 1.444 17 H N -0.345 118.806 119.070 0.134 0.000 2.306 17 H HA 0.146 4.702 4.556 0.000 0.000 0.307 17 H C 0.377 176.047 175.328 0.570 0.000 1.061 17 H CA 0.685 56.876 56.048 0.239 0.000 1.359 17 H CB -0.463 29.311 29.762 0.020 0.000 1.407 17 H HN 0.100 nan 8.280 nan 0.000 0.517 18 F N 3.373 123.518 119.950 0.325 0.000 2.427 18 F HA 0.156 4.683 4.527 0.000 0.000 0.346 18 F C 0.458 176.396 175.800 0.231 0.000 1.120 18 F CA -2.139 56.072 58.000 0.351 0.000 1.033 18 F CB 0.778 39.987 39.000 0.348 0.000 1.126 18 F HN 0.123 nan 8.300 nan 0.000 0.462 19 D N 2.831 123.447 120.400 0.360 0.000 2.414 19 D HA -0.005 4.635 4.640 0.000 0.000 0.242 19 D C 0.891 177.320 176.300 0.215 0.000 1.129 19 D CA -0.242 53.880 54.000 0.204 0.000 0.885 19 D CB 1.408 42.268 40.800 0.101 0.000 1.198 19 D HN 0.650 nan 8.370 nan 0.000 0.437 20 K N 1.585 122.082 120.400 0.162 0.000 2.063 20 K HA -0.282 4.039 4.320 0.000 0.000 0.208 20 K C 1.938 178.608 176.600 0.116 0.000 1.048 20 K CA 1.245 57.630 56.287 0.165 0.000 0.928 20 K CB -0.017 32.558 32.500 0.126 0.000 0.713 20 K HN 0.561 nan 8.250 nan 0.000 0.442 21 Q N -0.110 119.735 119.800 0.076 0.000 2.096 21 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 21 Q C 1.647 177.686 176.000 0.064 0.000 0.982 21 Q CA 2.167 57.992 55.803 0.037 0.000 0.850 21 Q CB -0.012 28.741 28.738 0.026 0.000 0.901 21 Q HN 0.364 nan 8.270 nan 0.000 0.422 22 T N 0.841 115.469 114.554 0.124 0.000 2.777 22 T HA -0.109 4.241 4.350 0.000 0.000 0.266 22 T C 1.809 176.684 174.700 0.292 0.000 1.040 22 T CA 1.198 63.407 62.100 0.181 0.000 1.141 22 T CB -0.064 68.911 68.868 0.179 0.000 0.868 22 T HN 0.253 nan 8.240 nan 0.000 0.444 23 M N 1.191 120.986 119.600 0.325 0.000 2.106 23 M HA -0.098 4.382 4.480 0.000 0.000 0.259 23 M C 2.234 178.677 176.300 0.239 0.000 1.068 23 M CA 1.501 57.046 55.300 0.408 0.000 1.100 23 M CB -1.090 31.781 32.600 0.452 0.000 1.351 23 M HN 0.369 nan 8.290 nan 0.000 0.404 24 E N 0.301 120.461 120.200 -0.066 0.000 2.047 24 E HA -0.136 4.214 4.350 0.000 0.000 0.191 24 E C 2.072 178.585 176.600 -0.144 0.000 0.987 24 E CA 0.992 57.092 56.400 -0.500 0.000 0.799 24 E CB 0.042 29.392 29.700 -0.582 0.000 0.752 24 E HN 0.455 nan 8.360 nan 0.000 0.449 25 I N -0.084 120.483 120.570 -0.005 0.000 2.202 25 I HA -0.270 3.900 4.170 0.000 0.000 0.242 25 I C 2.507 178.742 176.117 0.197 0.000 1.091 25 I CA 1.258 62.580 61.300 0.035 0.000 1.368 25 I CB -0.474 37.553 38.000 0.046 0.000 1.058 25 I HN 0.277 nan 8.210 nan 0.000 0.410 26 H N -0.309 118.916 119.070 0.259 0.000 2.353 26 H HA -0.268 4.288 4.556 0.000 0.000 0.298 26 H C 2.435 178.066 175.328 0.504 0.000 1.103 26 H CA 1.921 58.239 56.048 0.450 0.000 1.293 26 H CB 0.104 30.250 29.762 0.640 0.000 1.372 26 H HN 0.396 nan 8.280 nan 0.000 0.501 27 H N -0.620 118.646 119.070 0.327 0.000 2.294 27 H HA -0.087 4.469 4.556 0.000 0.000 0.306 27 H C 2.301 177.693 175.328 0.107 0.000 1.065 27 H CA 1.757 57.906 56.048 0.169 0.000 1.343 27 H CB 0.054 29.738 29.762 -0.130 0.000 1.396 27 H HN 0.484 nan 8.280 nan 0.000 0.506 28 T N -1.313 113.182 114.554 -0.098 0.000 3.055 28 T HA 0.022 4.372 4.350 0.000 0.000 0.265 28 T C 1.529 176.117 174.700 -0.186 0.000 1.111 28 T CA 0.439 62.411 62.100 -0.213 0.000 1.118 28 T CB 0.232 69.017 68.868 -0.139 0.000 0.909 28 T HN 0.139 nan 8.240 nan 0.000 0.501 29 K N 0.111 120.412 120.400 -0.166 0.000 2.267 29 K HA 0.241 4.562 4.320 0.000 0.000 0.213 29 K C 2.328 178.707 176.600 -0.370 0.000 1.060 29 K CA 0.609 56.732 56.287 -0.273 0.000 0.935 29 K CB -0.702 31.595 32.500 -0.340 0.000 1.096 29 K HN 0.349 nan 8.250 nan 0.000 0.468 30 H N 0.648 119.571 119.070 -0.244 0.000 2.276 30 H HA -0.078 4.478 4.556 0.000 0.000 0.301 30 H C 2.208 177.055 175.328 -0.801 0.000 1.073 30 H CA 1.735 57.467 56.048 -0.527 0.000 1.311 30 H CB -0.342 29.187 29.762 -0.389 0.000 1.379 30 H HN 0.424 nan 8.280 nan 0.000 0.494 31 H N 0.321 119.218 119.070 -0.290 0.000 2.387 31 H HA -0.171 4.385 4.556 0.000 0.000 0.299 31 H C 2.506 177.720 175.328 -0.189 0.000 1.090 31 H CA 1.265 57.216 56.048 -0.161 0.000 1.332 31 H CB 0.433 30.346 29.762 0.252 0.000 1.386 31 H HN 0.191 nan 8.280 nan 0.000 0.516 32 Q N 0.197 119.909 119.800 -0.147 0.000 2.096 32 Q HA -0.128 4.213 4.340 0.000 0.000 0.204 32 Q C 2.231 178.130 176.000 -0.168 0.000 0.982 32 Q CA 2.383 58.069 55.803 -0.195 0.000 0.850 32 Q CB -0.437 28.173 28.738 -0.213 0.000 0.901 32 Q HN 0.333 nan 8.270 nan 0.000 0.422 33 T N 0.006 114.399 114.554 -0.269 0.000 2.746 33 T HA -0.141 4.209 4.350 0.000 0.000 0.267 33 T C 1.117 175.767 174.700 -0.083 0.000 1.039 33 T CA 1.520 63.485 62.100 -0.225 0.000 1.142 33 T CB -0.402 68.273 68.868 -0.321 0.000 0.866 33 T HN 0.360 nan 8.240 nan 0.000 0.444 34 Y N 0.930 121.265 120.300 0.057 0.000 2.181 34 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 34 Y C 2.558 178.505 175.900 0.079 0.000 1.146 34 Y CA -0.423 57.726 58.100 0.081 0.000 1.164 34 Y CB -1.403 37.094 38.460 0.061 0.000 0.982 34 Y HN 0.022 nan 8.280 nan 0.000 0.515 35 V N 0.639 120.652 119.914 0.165 0.000 2.295 35 V HA -0.296 3.824 4.120 0.000 0.000 0.246 35 V C 2.095 178.218 176.094 0.048 0.000 1.049 35 V CA 2.037 64.353 62.300 0.027 0.000 1.024 35 V CB -0.622 31.126 31.823 -0.124 0.000 0.648 35 V HN 0.402 nan 8.190 nan 0.000 0.447 36 N N 0.784 119.493 118.700 0.016 0.000 2.069 36 N HA -0.147 4.593 4.740 0.000 0.000 0.191 36 N C 1.675 177.209 175.510 0.041 0.000 1.031 36 N CA 1.560 54.614 53.050 0.008 0.000 0.852 36 N CB -0.605 37.870 38.487 -0.019 0.000 1.018 36 N HN 0.459 nan 8.380 nan 0.000 0.423 37 N N 0.831 119.578 118.700 0.079 0.000 2.188 37 N HA -0.025 4.715 4.740 0.000 0.000 0.184 37 N C 1.608 177.182 175.510 0.106 0.000 1.018 37 N CA 1.046 54.154 53.050 0.097 0.000 0.858 37 N CB -0.372 38.199 38.487 0.139 0.000 0.989 37 N HN 0.235 nan 8.380 nan 0.000 0.426 38 A N 1.521 124.430 122.820 0.149 0.000 1.898 38 A HA -0.110 4.210 4.320 0.000 0.000 0.216 38 A C 2.062 179.691 177.584 0.075 0.000 1.181 38 A CA 1.255 53.395 52.037 0.173 0.000 0.620 38 A CB -0.463 18.739 19.000 0.336 0.000 0.819 38 A HN 0.202 nan 8.150 nan 0.000 0.442 39 N N 0.503 119.225 118.700 0.036 0.000 2.120 39 N HA -0.117 4.624 4.740 0.000 0.000 0.188 39 N C 1.864 177.356 175.510 -0.030 0.000 1.024 39 N CA 1.559 54.577 53.050 -0.054 0.000 0.852 39 N CB -0.564 37.896 38.487 -0.045 0.000 1.003 39 N HN 0.467 nan 8.380 nan 0.000 0.424 40 A N 0.715 123.537 122.820 0.003 0.000 1.933 40 A HA 0.027 4.347 4.320 0.000 0.000 0.218 40 A C 2.304 179.895 177.584 0.012 0.000 1.175 40 A CA 1.886 53.927 52.037 0.007 0.000 0.628 40 A CB -0.672 18.339 19.000 0.018 0.000 0.814 40 A HN 0.323 nan 8.150 nan 0.000 0.444 41 A N -0.617 122.218 122.820 0.024 0.000 1.968 41 A HA 0.146 4.466 4.320 0.000 0.000 0.217 41 A C 1.996 179.593 177.584 0.022 0.000 1.169 41 A CA 1.121 53.175 52.037 0.030 0.000 0.638 41 A CB -0.419 18.608 19.000 0.046 0.000 0.812 41 A HN 0.445 nan 8.150 nan 0.000 0.446 42 L N -0.597 120.625 121.223 -0.002 0.000 2.478 42 L HA -0.061 4.279 4.340 0.000 0.000 0.223 42 L C 2.303 179.166 176.870 -0.011 0.000 1.140 42 L CA 0.839 55.672 54.840 -0.011 0.000 0.842 42 L CB -0.320 41.678 42.059 -0.101 0.000 0.953 42 L HN 0.576 nan 8.230 nan 0.000 0.452 43 E N 0.827 121.018 120.200 -0.015 0.000 2.130 43 E HA -0.264 4.087 4.350 0.000 0.000 0.196 43 E C 1.710 178.311 176.600 0.002 0.000 0.998 43 E CA 1.708 58.100 56.400 -0.013 0.000 0.806 43 E CB 0.123 29.817 29.700 -0.009 0.000 0.738 43 E HN 0.490 nan 8.360 nan 0.000 0.459 44 S N -0.501 115.210 115.700 0.018 0.000 2.614 44 S HA 0.198 4.669 4.470 0.000 0.000 0.230 44 S C 0.499 175.127 174.600 0.048 0.000 0.952 44 S CA -0.412 57.803 58.200 0.027 0.000 0.949 44 S CB 0.167 63.384 63.200 0.029 0.000 0.786 44 S HN 0.188 nan 8.310 nan 0.000 0.478 45 L N 0.970 122.229 121.223 0.060 0.000 2.594 45 L HA 0.384 4.725 4.340 0.000 0.000 0.245 45 L C -2.234 174.665 176.870 0.048 0.000 1.460 45 L CA -1.908 52.999 54.840 0.112 0.000 0.865 45 L CB 1.368 43.579 42.059 0.254 0.000 1.131 45 L HN 0.011 nan 8.230 nan 0.000 0.506 46 P HA -0.260 nan 4.420 nan 0.000 0.216 46 P C 1.449 178.704 177.300 -0.076 0.000 1.154 46 P CA 1.385 64.462 63.100 -0.039 0.000 0.865 46 P CB 0.461 32.135 31.700 -0.043 0.000 0.789 47 E N -1.261 118.840 120.200 -0.165 0.000 2.038 47 E HA -0.200 4.150 4.350 0.000 0.000 0.195 47 E C 1.615 178.050 176.600 -0.274 0.000 1.000 47 E CA 1.298 57.517 56.400 -0.302 0.000 0.803 47 E CB -0.485 28.883 29.700 -0.554 0.000 0.750 47 E HN 0.121 nan 8.360 nan 0.000 0.448 48 F N 0.525 120.479 119.950 0.007 0.000 2.293 48 F HA 0.134 4.661 4.527 0.000 0.000 0.297 48 F C 2.310 178.112 175.800 0.003 0.000 1.089 48 F CA 0.761 58.773 58.000 0.019 0.000 1.377 48 F CB -0.652 38.363 39.000 0.026 0.000 1.051 48 F HN 0.109 nan 8.300 nan 0.000 0.511 49 A N 0.103 122.993 122.820 0.116 0.000 2.131 49 A HA -0.169 4.151 4.320 0.000 0.000 0.220 49 A C 1.866 179.432 177.584 -0.029 0.000 1.158 49 A CA 1.671 53.694 52.037 -0.023 0.000 0.665 49 A CB -0.653 18.312 19.000 -0.058 0.000 0.795 49 A HN 0.385 nan 8.150 nan 0.000 0.460 50 N N -0.599 118.120 118.700 0.031 0.000 2.325 50 N HA 0.166 4.906 4.740 0.000 0.000 0.182 50 N C 0.065 175.637 175.510 0.104 0.000 1.088 50 N CA 0.054 53.133 53.050 0.048 0.000 0.879 50 N CB 0.159 38.659 38.487 0.021 0.000 0.983 50 N HN 0.420 nan 8.380 nan 0.000 0.471 51 L N 2.097 123.407 121.223 0.145 0.000 2.439 51 L HA 0.265 4.605 4.340 0.000 0.000 0.269 51 L C -2.011 174.998 176.870 0.231 0.000 1.179 51 L CA -1.539 53.403 54.840 0.171 0.000 0.828 51 L CB -0.146 42.032 42.059 0.198 0.000 1.106 51 L HN -0.256 nan 8.230 nan 0.000 0.467 52 P HA -0.062 nan 4.420 nan 0.000 0.267 52 P C 0.719 178.122 177.300 0.172 0.000 1.200 52 P CA -0.112 63.091 63.100 0.172 0.000 0.772 52 P CB 0.833 32.595 31.700 0.103 0.000 0.855 53 V N 2.516 122.484 119.914 0.090 0.000 2.392 53 V HA -0.270 3.850 4.120 0.000 0.000 0.249 53 V C 1.566 177.642 176.094 -0.029 0.000 1.059 53 V CA 2.132 64.409 62.300 -0.038 0.000 1.051 53 V CB -0.894 30.676 31.823 -0.423 0.000 0.658 53 V HN 0.513 nan 8.190 nan 0.000 0.455 54 E N -0.069 120.105 120.200 -0.042 0.000 2.265 54 E HA -0.217 4.133 4.350 0.000 0.000 0.196 54 E C 2.083 178.690 176.600 0.010 0.000 0.996 54 E CA 1.453 57.832 56.400 -0.035 0.000 0.832 54 E CB -0.142 29.550 29.700 -0.014 0.000 0.756 54 E HN 0.813 nan 8.360 nan 0.000 0.491 55 E N -0.181 120.049 120.200 0.050 0.000 2.140 55 E HA -0.063 4.287 4.350 0.000 0.000 0.191 55 E C 1.855 178.503 176.600 0.080 0.000 0.973 55 E CA 0.101 56.542 56.400 0.069 0.000 0.829 55 E CB 0.047 29.801 29.700 0.090 0.000 0.781 55 E HN 0.184 nan 8.360 nan 0.000 0.466 56 L N 1.942 123.232 121.223 0.111 0.000 2.042 56 L HA -0.156 4.184 4.340 0.000 0.000 0.210 56 L C 2.235 179.123 176.870 0.030 0.000 1.076 56 L CA 1.711 56.618 54.840 0.111 0.000 0.749 56 L CB -0.450 41.723 42.059 0.190 0.000 0.893 56 L HN 0.393 nan 8.230 nan 0.000 0.432 57 I N -3.272 117.305 120.570 0.012 0.000 3.176 57 I HA -0.064 4.106 4.170 0.000 0.000 0.275 57 I C 1.622 177.720 176.117 -0.031 0.000 1.298 57 I CA 1.193 62.478 61.300 -0.024 0.000 1.445 57 I CB -1.103 36.865 38.000 -0.053 0.000 1.075 57 I HN 0.407 nan 8.210 nan 0.000 0.482 58 T N -2.419 112.129 114.554 -0.011 0.000 3.086 58 T HA 0.235 4.585 4.350 0.000 0.000 0.250 58 T C 1.037 175.736 174.700 -0.001 0.000 1.074 58 T CA -0.139 61.956 62.100 -0.008 0.000 0.988 58 T CB -0.115 68.758 68.868 0.009 0.000 0.988 58 T HN 0.458 nan 8.240 nan 0.000 0.530 59 K N 0.557 120.950 120.400 -0.010 0.000 2.676 59 K HA 0.435 4.755 4.320 0.000 0.000 0.205 59 K C 1.007 177.549 176.600 -0.095 0.000 1.084 59 K CA -0.190 56.085 56.287 -0.019 0.000 1.057 59 K CB 0.366 32.889 32.500 0.039 0.000 0.791 59 K HN 0.206 nan 8.250 nan 0.000 0.484 60 L N 0.839 122.011 121.223 -0.085 0.000 2.127 60 L HA -0.227 4.113 4.340 0.000 0.000 0.211 60 L C 1.288 178.101 176.870 -0.095 0.000 1.089 60 L CA 1.214 55.991 54.840 -0.106 0.000 0.757 60 L CB -0.232 41.790 42.059 -0.061 0.000 0.899 60 L HN 0.256 nan 8.230 nan 0.000 0.434 61 D N -0.289 120.078 120.400 -0.055 0.000 2.310 61 D HA -0.157 4.483 4.640 0.000 0.000 0.212 61 D C 2.089 178.372 176.300 -0.029 0.000 0.965 61 D CA 0.906 54.887 54.000 -0.032 0.000 0.879 61 D CB 0.014 40.808 40.800 -0.010 0.000 0.921 61 D HN 0.482 nan 8.370 nan 0.000 0.510 62 Q N -0.410 119.361 119.800 -0.048 0.000 2.425 62 Q HA 0.143 4.483 4.340 0.000 0.000 0.204 62 Q C 0.526 176.493 176.000 -0.055 0.000 0.933 62 Q CA 0.052 55.858 55.803 0.004 0.000 0.939 62 Q CB 0.702 29.504 28.738 0.106 0.000 1.044 62 Q HN 0.262 nan 8.270 nan 0.000 0.513 63 L N 1.739 122.842 121.223 -0.200 0.000 2.418 63 L HA 0.271 4.611 4.340 0.000 0.000 0.265 63 L C -2.076 174.761 176.870 -0.056 0.000 1.143 63 L CA -2.177 52.533 54.840 -0.217 0.000 0.809 63 L CB 0.108 41.998 42.059 -0.282 0.000 1.124 63 L HN -0.165 nan 8.230 nan 0.000 0.456 64 P HA 0.013 nan 4.420 nan 0.000 0.269 64 P C 0.087 177.388 177.300 0.002 0.000 1.209 64 P CA -0.021 63.090 63.100 0.019 0.000 0.776 64 P CB 0.860 32.583 31.700 0.039 0.000 0.876 65 A N 3.586 126.411 122.820 0.008 0.000 1.903 65 A HA -0.244 4.077 4.320 0.000 0.000 0.219 65 A C 1.695 179.284 177.584 0.008 0.000 1.191 65 A CA 2.226 54.266 52.037 0.006 0.000 0.638 65 A CB -1.308 17.698 19.000 0.010 0.000 0.823 65 A HN 0.709 nan 8.150 nan 0.000 0.451 66 D N -1.615 118.793 120.400 0.013 0.000 2.371 66 D HA -0.095 4.545 4.640 0.000 0.000 0.221 66 D C 1.114 177.424 176.300 0.018 0.000 0.986 66 D CA 0.836 54.846 54.000 0.017 0.000 0.899 66 D CB -0.072 40.740 40.800 0.020 0.000 0.902 66 D HN 0.311 nan 8.370 nan 0.000 0.530 67 K N 0.248 120.654 120.400 0.010 0.000 2.425 67 K HA 0.104 4.424 4.320 0.000 0.000 0.201 67 K C 1.820 178.417 176.600 -0.005 0.000 1.128 67 K CA -0.152 56.140 56.287 0.008 0.000 1.000 67 K CB 0.567 33.069 32.500 0.005 0.000 0.961 67 K HN 0.097 nan 8.250 nan 0.000 0.555 68 K N 1.096 121.487 120.400 -0.014 0.000 2.009 68 K HA -0.115 4.205 4.320 0.000 0.000 0.210 68 K C 1.669 178.270 176.600 0.002 0.000 1.049 68 K CA 2.038 58.312 56.287 -0.022 0.000 0.929 68 K CB 0.091 32.578 32.500 -0.021 0.000 0.714 68 K HN -0.039 nan 8.250 nan 0.000 0.440 69 T N 0.472 115.036 114.554 0.016 0.000 2.737 69 T HA -0.128 4.222 4.350 0.000 0.000 0.265 69 T C 1.743 176.474 174.700 0.051 0.000 1.038 69 T CA 1.260 63.380 62.100 0.033 0.000 1.144 69 T CB -0.243 68.645 68.868 0.034 0.000 0.866 69 T HN 0.127 nan 8.240 nan 0.000 0.434 70 V N 1.179 121.124 119.914 0.052 0.000 2.332 70 V HA -0.101 4.019 4.120 0.000 0.000 0.248 70 V C 2.201 178.345 176.094 0.082 0.000 1.055 70 V CA 1.638 63.981 62.300 0.072 0.000 1.038 70 V CB -0.473 31.389 31.823 0.065 0.000 0.651 70 V HN 0.478 nan 8.190 nan 0.000 0.450 71 L N -0.286 120.974 121.223 0.061 0.000 2.179 71 L HA -0.052 4.289 4.340 0.000 0.000 0.208 71 L C 2.737 179.646 176.870 0.064 0.000 1.096 71 L CA 1.720 56.603 54.840 0.072 0.000 0.779 71 L CB -0.593 41.490 42.059 0.040 0.000 0.922 71 L HN 0.327 nan 8.230 nan 0.000 0.443 72 R N 0.437 120.963 120.500 0.045 0.000 2.083 72 R HA -0.185 4.155 4.340 0.000 0.000 0.237 72 R C 2.010 178.355 176.300 0.074 0.000 1.137 72 R CA 1.918 58.043 56.100 0.042 0.000 0.951 72 R CB -0.094 30.227 30.300 0.035 0.000 0.851 72 R HN 0.368 nan 8.270 nan 0.000 0.434 73 N N 0.418 119.179 118.700 0.101 0.000 2.171 73 N HA -0.094 4.646 4.740 0.000 0.000 0.184 73 N C 1.224 176.820 175.510 0.142 0.000 1.021 73 N CA 1.262 54.403 53.050 0.152 0.000 0.854 73 N CB -0.327 38.253 38.487 0.155 0.000 0.994 73 N HN 0.357 nan 8.380 nan 0.000 0.426 74 N N 0.549 119.325 118.700 0.125 0.000 2.387 74 N HA 0.084 4.825 4.740 0.000 0.000 0.176 74 N C 1.558 177.140 175.510 0.121 0.000 1.022 74 N CA 0.608 53.741 53.050 0.137 0.000 0.883 74 N CB 0.035 38.649 38.487 0.212 0.000 1.019 74 N HN 0.136 nan 8.380 nan 0.000 0.435 75 A N 1.007 123.905 122.820 0.130 0.000 1.929 75 A HA 0.087 4.407 4.320 0.000 0.000 0.216 75 A C 2.301 179.885 177.584 0.001 0.000 1.176 75 A CA 1.660 53.778 52.037 0.135 0.000 0.628 75 A CB -0.987 18.116 19.000 0.171 0.000 0.816 75 A HN 0.322 nan 8.150 nan 0.000 0.444 76 G N -0.351 108.431 108.800 -0.030 0.000 2.418 76 G HA2 0.033 3.994 3.960 0.000 0.000 0.217 76 G HA3 0.033 3.994 3.960 0.000 0.000 0.217 76 G C 1.509 176.239 174.900 -0.284 0.000 1.158 76 G CA 1.213 46.248 45.100 -0.108 0.000 0.771 76 G HN 0.658 nan 8.290 nan 0.000 0.545 77 G N -0.007 108.539 108.800 -0.422 0.000 2.418 77 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 77 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 77 G C 1.617 176.314 174.900 -0.337 0.000 1.158 77 G CA 1.420 45.931 45.100 -0.982 0.000 0.771 77 G HN 0.543 nan 8.290 nan 0.000 0.545 78 H N 1.395 120.357 119.070 -0.180 0.000 2.321 78 H HA 0.116 4.672 4.556 0.000 0.000 0.300 78 H C 2.652 177.911 175.328 -0.115 0.000 1.087 78 H CA 1.906 57.949 56.048 -0.009 0.000 1.319 78 H CB -0.540 29.220 29.762 -0.004 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.635 123.248 122.820 -0.344 0.000 1.877 79 A HA -0.220 4.101 4.320 0.000 0.000 0.216 79 A C 2.311 179.666 177.584 -0.382 0.000 1.186 79 A CA 1.799 53.597 52.037 -0.399 0.000 0.620 79 A CB -0.536 18.287 19.000 -0.296 0.000 0.822 79 A HN 0.557 nan 8.150 nan 0.000 0.443 80 N N -0.396 118.010 118.700 -0.490 0.000 2.084 80 N HA -0.132 4.608 4.740 0.000 0.000 0.190 80 N C 1.508 176.582 175.510 -0.727 0.000 1.030 80 N CA 1.878 54.464 53.050 -0.772 0.000 0.849 80 N CB -0.705 36.911 38.487 -1.452 0.000 1.012 80 N HN 0.724 nan 8.380 nan 0.000 0.423 81 H N -0.303 118.375 119.070 -0.653 0.000 2.423 81 H HA 0.158 4.715 4.556 0.000 0.000 0.297 81 H C 2.078 176.968 175.328 -0.731 0.000 1.075 81 H CA 1.268 56.863 56.048 -0.754 0.000 1.342 81 H CB -0.067 29.104 29.762 -0.986 0.000 1.395 81 H HN 0.102 nan 8.280 nan 0.000 0.530 82 S N 0.310 115.873 115.700 -0.227 0.000 2.368 82 S HA -0.127 4.344 4.470 0.000 0.000 0.225 82 S C 2.068 176.677 174.600 0.016 0.000 1.030 82 S CA 1.075 59.317 58.200 0.070 0.000 0.999 82 S CB -0.279 62.906 63.200 -0.024 0.000 0.844 82 S HN 0.229 nan 8.310 nan 0.000 0.459 83 L N 0.765 121.949 121.223 -0.066 0.000 2.056 83 L HA 0.064 4.404 4.340 0.000 0.000 0.207 83 L C 1.871 178.810 176.870 0.115 0.000 1.078 83 L CA 1.557 56.413 54.840 0.025 0.000 0.749 83 L CB -0.835 41.233 42.059 0.014 0.000 0.901 83 L HN 0.238 nan 8.230 nan 0.000 0.433 84 F N -0.540 119.321 119.950 -0.149 0.000 2.069 84 F HA -0.243 4.285 4.527 0.000 0.000 0.298 84 F C 1.986 177.834 175.800 0.079 0.000 1.113 84 F CA 1.819 59.765 58.000 -0.090 0.000 1.214 84 F CB -0.865 37.955 39.000 -0.301 0.000 0.978 84 F HN 0.178 nan 8.300 nan 0.000 0.474 85 W N 0.612 122.048 121.300 0.227 0.000 2.335 85 W HA -0.219 4.441 4.660 0.000 0.000 0.311 85 W C 2.369 178.938 176.519 0.085 0.000 1.213 85 W CA 1.029 58.443 57.345 0.116 0.000 1.274 85 W CB -0.571 28.934 29.460 0.075 0.000 1.148 85 W HN -0.102 nan 8.180 nan 0.000 0.498 86 K N -0.216 120.356 120.400 0.287 0.000 2.288 86 K HA -0.011 4.309 4.320 0.000 0.000 0.201 86 K C 2.042 178.726 176.600 0.139 0.000 1.048 86 K CA 1.024 57.420 56.287 0.182 0.000 0.956 86 K CB -0.473 32.111 32.500 0.138 0.000 0.746 86 K HN 0.196 nan 8.250 nan 0.000 0.461 87 G N 0.771 109.634 108.800 0.106 0.000 3.233 87 G HA2 0.139 4.099 3.960 0.000 0.000 0.227 87 G HA3 0.139 4.099 3.960 0.000 0.000 0.227 87 G C 0.097 174.952 174.900 -0.074 0.000 1.175 87 G CA -0.156 44.961 45.100 0.029 0.000 0.781 87 G HN -0.001 nan 8.290 nan 0.000 0.542 88 L N -0.035 121.173 121.223 -0.026 0.000 2.346 88 L HA 0.725 5.065 4.340 0.000 0.000 0.276 88 L C -0.270 176.521 176.870 -0.132 0.000 1.006 88 L CA -0.910 53.838 54.840 -0.153 0.000 0.817 88 L CB 2.452 44.414 42.059 -0.161 0.000 1.272 88 L HN -0.043 nan 8.230 nan 0.000 0.421 89 K N 2.500 122.746 120.400 -0.258 0.000 2.688 89 K HA 0.256 4.576 4.320 0.000 0.000 0.270 89 K C -1.702 174.774 176.600 -0.206 0.000 1.013 89 K CA -0.760 55.400 56.287 -0.210 0.000 0.924 89 K CB 1.750 34.208 32.500 -0.069 0.000 1.378 89 K HN 0.500 nan 8.250 nan 0.000 0.402 90 K N 0.604 120.906 120.400 -0.164 0.000 2.098 90 K HA 0.421 4.741 4.320 0.000 0.000 0.257 90 K C 0.645 177.215 176.600 -0.050 0.000 0.999 90 K CA 0.426 56.652 56.287 -0.102 0.000 0.924 90 K CB 1.036 33.511 32.500 -0.042 0.000 1.028 90 K HN 0.847 nan 8.250 nan 0.000 0.466 91 G N 0.842 109.628 108.800 -0.023 0.000 2.143 91 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 91 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 91 G C 0.177 175.093 174.900 0.026 0.000 0.991 91 G CA 0.628 45.731 45.100 0.005 0.000 0.689 91 G HN 0.709 nan 8.290 nan 0.000 0.522 92 T N -2.067 112.513 114.554 0.044 0.000 2.927 92 T HA 0.741 5.091 4.350 0.000 0.000 0.281 92 T C -0.120 174.687 174.700 0.179 0.000 0.998 92 T CA 0.190 62.356 62.100 0.110 0.000 1.019 92 T CB 2.471 71.419 68.868 0.133 0.000 1.061 92 T HN 0.440 nan 8.240 nan 0.000 0.518 93 T N 2.172 116.814 114.554 0.147 0.000 2.881 93 T HA 0.461 4.811 4.350 0.000 0.000 0.290 93 T C -0.670 173.943 174.700 -0.145 0.000 1.000 93 T CA -0.713 61.398 62.100 0.020 0.000 0.978 93 T CB 1.390 70.240 68.868 -0.030 0.000 0.997 93 T HN 0.731 nan 8.240 nan 0.000 0.443 94 L N 4.948 125.829 121.223 -0.571 0.000 2.410 94 L HA 0.478 4.818 4.340 0.000 0.000 0.273 94 L C 0.183 176.800 176.870 -0.422 0.000 1.152 94 L CA 0.855 55.182 54.840 -0.855 0.000 0.855 94 L CB -0.269 40.910 42.059 -1.466 0.000 1.129 94 L HN 0.878 nan 8.230 nan 0.000 0.463 95 Q N 3.661 123.289 119.800 -0.287 0.000 2.894 95 Q HA 0.582 4.922 4.340 0.000 0.000 0.328 95 Q C 0.138 176.074 176.000 -0.107 0.000 0.807 95 Q CA -0.650 55.050 55.803 -0.173 0.000 0.831 95 Q CB 0.169 28.842 28.738 -0.109 0.000 1.389 95 Q HN 1.066 nan 8.270 nan 0.000 0.489 96 G N 0.909 109.673 108.800 -0.061 0.000 2.578 96 G HA2 -0.324 3.636 3.960 0.000 0.000 0.275 96 G HA3 -0.324 3.636 3.960 0.000 0.000 0.275 96 G C 0.167 175.066 174.900 -0.002 0.000 1.271 96 G CA 0.655 45.747 45.100 -0.014 0.000 0.941 96 G HN 0.789 nan 8.290 nan 0.000 0.564 97 D N -0.350 120.092 120.400 0.069 0.000 2.144 97 D HA -0.091 4.549 4.640 0.000 0.000 0.199 97 D C 2.582 178.936 176.300 0.090 0.000 0.984 97 D CA 1.521 55.607 54.000 0.144 0.000 0.834 97 D CB -0.124 40.841 40.800 0.275 0.000 0.955 97 D HN 0.282 nan 8.370 nan 0.000 0.465 98 L N 1.609 122.828 121.223 -0.006 0.000 2.012 98 L HA -0.174 4.166 4.340 0.000 0.000 0.210 98 L C 2.213 178.873 176.870 -0.350 0.000 1.073 98 L CA 1.837 56.457 54.840 -0.367 0.000 0.748 98 L CB -0.543 41.382 42.059 -0.225 0.000 0.891 98 L HN -0.145 nan 8.230 nan 0.000 0.431 99 K N -0.819 119.421 120.400 -0.266 0.000 2.063 99 K HA -0.180 4.140 4.320 0.000 0.000 0.208 99 K C 1.969 178.455 176.600 -0.190 0.000 1.048 99 K CA 1.392 57.509 56.287 -0.284 0.000 0.928 99 K CB -0.254 32.091 32.500 -0.259 0.000 0.713 99 K HN 0.451 nan 8.250 nan 0.000 0.442 100 A N 1.007 123.754 122.820 -0.121 0.000 1.902 100 A HA -0.101 4.220 4.320 0.000 0.000 0.217 100 A C 2.331 179.878 177.584 -0.061 0.000 1.181 100 A CA 1.867 53.865 52.037 -0.066 0.000 0.623 100 A CB -0.816 18.174 19.000 -0.017 0.000 0.818 100 A HN 0.494 nan 8.150 nan 0.000 0.443 101 A N -0.232 122.534 122.820 -0.090 0.000 1.933 101 A HA -0.049 4.271 4.320 0.000 0.000 0.218 101 A C 2.121 179.651 177.584 -0.090 0.000 1.175 101 A CA 1.463 53.450 52.037 -0.083 0.000 0.628 101 A CB -0.553 18.337 19.000 -0.183 0.000 0.814 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 I N -0.395 120.091 120.570 -0.140 0.000 2.202 102 I HA -0.245 3.925 4.170 0.000 0.000 0.242 102 I C 2.439 178.621 176.117 0.108 0.000 1.091 102 I CA 1.561 62.855 61.300 -0.010 0.000 1.368 102 I CB -0.428 37.398 38.000 -0.291 0.000 1.058 102 I HN 0.429 nan 8.210 nan 0.000 0.410 103 E N 0.336 120.534 120.200 -0.004 0.000 2.153 103 E HA -0.249 4.101 4.350 0.000 0.000 0.194 103 E C 2.224 178.836 176.600 0.020 0.000 0.988 103 E CA 0.765 57.176 56.400 0.018 0.000 0.811 103 E CB -0.149 29.534 29.700 -0.029 0.000 0.746 103 E HN 0.387 nan 8.360 nan 0.000 0.466 104 R N 1.046 121.540 120.500 -0.008 0.000 2.062 104 R HA -0.138 4.202 4.340 0.000 0.000 0.231 104 R C 1.319 177.579 176.300 -0.066 0.000 1.136 104 R CA 1.714 57.798 56.100 -0.026 0.000 0.948 104 R CB 0.104 30.391 30.300 -0.022 0.000 0.845 104 R HN 0.078 nan 8.270 nan 0.000 0.430 105 D N -0.898 119.421 120.400 -0.135 0.000 2.323 105 D HA -0.057 4.583 4.640 0.000 0.000 0.209 105 D C 0.816 176.779 176.300 -0.562 0.000 0.973 105 D CA 0.863 54.645 54.000 -0.363 0.000 0.874 105 D CB 0.241 40.731 40.800 -0.515 0.000 0.930 105 D HN 0.262 nan 8.370 nan 0.000 0.521 106 F N -0.712 119.268 119.950 0.050 0.000 2.706 106 F HA 0.300 4.827 4.527 0.000 0.000 0.313 106 F C 1.956 177.789 175.800 0.055 0.000 1.096 106 F CA 0.150 58.203 58.000 0.087 0.000 1.219 106 F CB 0.994 40.096 39.000 0.169 0.000 1.051 106 F HN 0.011 nan 8.300 nan 0.000 0.568 107 G N 0.574 109.455 108.800 0.136 0.000 2.454 107 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 107 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 107 G C 0.364 175.308 174.900 0.073 0.000 1.138 107 G CA 0.309 45.460 45.100 0.084 0.000 0.667 107 G HN 0.831 nan 8.290 nan 0.000 0.512 108 S N -2.108 113.658 115.700 0.110 0.000 2.611 108 S HA 0.613 5.083 4.470 0.000 0.000 0.268 108 S C 0.637 175.276 174.600 0.064 0.000 1.156 108 S CA 0.362 58.593 58.200 0.052 0.000 0.817 108 S CB 1.413 64.625 63.200 0.019 0.000 1.122 108 S HN 1.046 nan 8.310 nan 0.000 0.466 109 V N 1.387 121.291 119.914 -0.017 0.000 2.427 109 V HA -0.112 4.008 4.120 0.000 0.000 0.248 109 V C 2.067 178.133 176.094 -0.046 0.000 1.051 109 V CA 2.207 64.481 62.300 -0.044 0.000 1.048 109 V CB -0.862 30.866 31.823 -0.159 0.000 0.666 109 V HN 0.898 nan 8.190 nan 0.000 0.456 110 D N 0.346 120.702 120.400 -0.074 0.000 2.144 110 D HA -0.139 4.501 4.640 0.000 0.000 0.199 110 D C 1.965 178.226 176.300 -0.063 0.000 0.984 110 D CA 1.127 55.065 54.000 -0.103 0.000 0.834 110 D CB -0.249 40.504 40.800 -0.077 0.000 0.955 110 D HN 0.444 nan 8.370 nan 0.000 0.465 111 N N 0.650 119.360 118.700 0.016 0.000 2.142 111 N HA -0.136 4.605 4.740 0.000 0.000 0.186 111 N C 1.785 177.320 175.510 0.041 0.000 1.023 111 N CA 0.377 53.466 53.050 0.065 0.000 0.852 111 N CB -0.630 37.946 38.487 0.147 0.000 0.998 111 N HN 0.223 nan 8.380 nan 0.000 0.424 112 F N 2.586 122.455 119.950 -0.136 0.000 2.095 112 F HA -0.104 4.423 4.527 0.000 0.000 0.298 112 F C 2.035 177.702 175.800 -0.222 0.000 1.104 112 F CA 1.450 59.173 58.000 -0.461 0.000 1.232 112 F CB -0.238 38.419 39.000 -0.572 0.000 0.987 112 F HN -0.140 nan 8.300 nan 0.000 0.475 113 K N 0.382 120.451 120.400 -0.552 0.000 2.063 113 K HA -0.157 4.163 4.320 0.000 0.000 0.208 113 K C 2.339 178.841 176.600 -0.163 0.000 1.048 113 K CA 1.311 57.256 56.287 -0.569 0.000 0.928 113 K CB -0.635 31.433 32.500 -0.720 0.000 0.713 113 K HN 0.406 nan 8.250 nan 0.000 0.442 114 A N 1.642 124.384 122.820 -0.130 0.000 1.902 114 A HA -0.176 4.144 4.320 0.000 0.000 0.217 114 A C 1.968 179.541 177.584 -0.018 0.000 1.181 114 A CA 1.372 53.390 52.037 -0.032 0.000 0.623 114 A CB -0.226 18.764 19.000 -0.017 0.000 0.818 114 A HN 0.163 nan 8.150 nan 0.000 0.443 115 E N -1.014 119.155 120.200 -0.053 0.000 2.072 115 E HA -0.145 4.205 4.350 0.000 0.000 0.191 115 E C 1.752 178.333 176.600 -0.031 0.000 0.985 115 E CA 0.946 57.340 56.400 -0.009 0.000 0.801 115 E CB -0.468 29.264 29.700 0.052 0.000 0.750 115 E HN 0.672 nan 8.360 nan 0.000 0.452 116 F N 2.200 121.990 119.950 -0.267 0.000 2.102 116 F HA -0.145 4.382 4.527 0.000 0.000 0.298 116 F C 2.179 177.928 175.800 -0.086 0.000 1.105 116 F CA 1.514 59.401 58.000 -0.190 0.000 1.239 116 F CB 0.065 38.895 39.000 -0.284 0.000 0.991 116 F HN -0.013 nan 8.300 nan 0.000 0.474 117 E N -0.017 120.259 120.200 0.125 0.000 2.110 117 E HA -0.286 4.064 4.350 0.000 0.000 0.193 117 E C 2.118 178.667 176.600 -0.086 0.000 0.988 117 E CA 1.400 57.821 56.400 0.035 0.000 0.804 117 E CB -0.219 29.568 29.700 0.146 0.000 0.745 117 E HN 0.387 nan 8.360 nan 0.000 0.458 118 K N 0.989 121.352 120.400 -0.061 0.000 2.057 118 K HA -0.125 4.195 4.320 0.000 0.000 0.207 118 K C 2.083 178.620 176.600 -0.106 0.000 1.049 118 K CA 1.277 57.527 56.287 -0.061 0.000 0.931 118 K CB -0.100 32.387 32.500 -0.022 0.000 0.714 118 K HN 0.069 nan 8.250 nan 0.000 0.440 119 A N 0.872 123.596 122.820 -0.160 0.000 1.898 119 A HA -0.025 4.295 4.320 0.000 0.000 0.216 119 A C 2.352 179.773 177.584 -0.271 0.000 1.181 119 A CA 1.697 53.620 52.037 -0.189 0.000 0.620 119 A CB -0.863 18.009 19.000 -0.213 0.000 0.819 119 A HN 0.489 nan 8.150 nan 0.000 0.442 120 A N -0.297 122.272 122.820 -0.417 0.000 1.930 120 A HA 0.225 4.545 4.320 0.000 0.000 0.217 120 A C 2.422 179.842 177.584 -0.273 0.000 1.175 120 A CA 1.911 53.689 52.037 -0.431 0.000 0.627 120 A CB -0.797 17.871 19.000 -0.553 0.000 0.815 120 A HN 0.992 nan 8.150 nan 0.000 0.443 121 A N -0.932 121.765 122.820 -0.204 0.000 2.016 121 A HA 0.089 4.409 4.320 0.000 0.000 0.217 121 A C 2.230 179.762 177.584 -0.087 0.000 1.162 121 A CA 1.566 53.518 52.037 -0.142 0.000 0.662 121 A CB -0.453 18.484 19.000 -0.105 0.000 0.812 121 A HN 0.406 nan 8.150 nan 0.000 0.450 122 S N -0.491 115.165 115.700 -0.075 0.000 2.527 122 S HA 0.033 4.503 4.470 0.000 0.000 0.222 122 S C 1.101 175.703 174.600 0.003 0.000 0.985 122 S CA 0.106 58.293 58.200 -0.022 0.000 0.921 122 S CB -0.214 62.972 63.200 -0.023 0.000 0.772 122 S HN 0.524 nan 8.310 nan 0.000 0.529 123 R N 1.894 122.365 120.500 -0.048 0.000 2.399 123 R HA 0.160 4.500 4.340 0.000 0.000 0.324 123 R C -0.928 175.362 176.300 -0.016 0.000 1.030 123 R CA -0.487 55.590 56.100 -0.038 0.000 0.984 123 R CB -1.116 29.121 30.300 -0.105 0.000 0.961 123 R HN 0.066 nan 8.270 nan 0.000 0.433 124 F N 5.113 125.001 119.950 -0.103 0.000 2.410 124 F HA 0.500 5.027 4.527 0.000 0.000 0.348 124 F C 1.191 176.904 175.800 -0.145 0.000 1.106 124 F CA 1.389 59.325 58.000 -0.107 0.000 1.163 124 F CB 0.871 39.821 39.000 -0.083 0.000 1.129 124 F HN 0.892 nan 8.300 nan 0.000 0.516 125 G N 3.068 111.503 108.800 -0.609 0.000 2.568 125 G HA2 -0.168 3.793 3.960 0.000 0.000 0.222 125 G HA3 -0.168 3.793 3.960 0.000 0.000 0.222 125 G C -0.859 173.748 174.900 -0.489 0.000 1.321 125 G CA -0.514 44.297 45.100 -0.481 0.000 0.893 125 G HN 0.817 nan 8.290 nan 0.000 0.569 126 S N 0.374 115.691 115.700 -0.639 0.000 2.565 126 S HA 0.765 5.235 4.470 0.000 0.000 0.274 126 S C 0.744 174.944 174.600 -0.667 0.000 1.309 126 S CA 0.772 58.355 58.200 -1.027 0.000 1.043 126 S CB 1.190 63.182 63.200 -2.014 0.000 0.939 126 S HN 2.176 nan 8.310 nan 0.000 0.504 127 G N 0.927 109.453 108.800 -0.458 0.000 2.340 127 G HA2 0.439 4.400 3.960 0.000 0.000 0.299 127 G HA3 0.439 4.400 3.960 0.000 0.000 0.299 127 G C -2.438 172.533 174.900 0.119 0.000 1.291 127 G CA -0.727 44.360 45.100 -0.023 0.000 0.841 127 G HN 0.551 nan 8.290 nan 0.000 0.500 128 W N 0.211 121.443 121.300 -0.113 0.000 3.032 128 W HA 0.704 5.364 4.660 0.000 0.000 0.335 128 W C -0.578 175.623 176.519 -0.531 0.000 1.154 128 W CA -0.371 56.730 57.345 -0.407 0.000 1.204 128 W CB 2.349 31.506 29.460 -0.505 0.000 1.416 128 W HN 0.945 nan 8.180 nan 0.000 0.521 129 A N 3.419 125.896 122.820 -0.570 0.000 2.330 129 A HA 0.817 5.137 4.320 0.000 0.000 0.327 129 A C -1.988 175.380 177.584 -0.359 0.000 1.155 129 A CA -0.351 51.387 52.037 -0.499 0.000 0.803 129 A CB 0.804 19.291 19.000 -0.856 0.000 1.208 129 A HN 0.539 nan 8.150 nan 0.000 0.477 130 W N 0.812 122.216 121.300 0.173 0.000 2.962 130 W HA 0.595 5.255 4.660 0.000 0.000 0.341 130 W C -0.838 175.975 176.519 0.489 0.000 1.155 130 W CA -0.689 56.883 57.345 0.379 0.000 1.165 130 W CB 1.859 31.453 29.460 0.223 0.000 1.435 130 W HN 0.525 nan 8.180 nan 0.000 0.546 131 L N 4.102 125.787 121.223 0.770 0.000 2.294 131 L HA 0.784 5.124 4.340 0.000 0.000 0.283 131 L C -0.614 176.523 176.870 0.445 0.000 1.015 131 L CA -0.945 54.268 54.840 0.622 0.000 0.831 131 L CB 0.470 42.859 42.059 0.551 0.000 1.217 131 L HN 0.338 nan 8.230 nan 0.000 0.420 132 V N 2.878 123.017 119.914 0.376 0.000 3.046 132 V HA 0.689 4.809 4.120 0.000 0.000 0.316 132 V C -0.989 175.269 176.094 0.272 0.000 1.104 132 V CA -0.993 61.459 62.300 0.253 0.000 1.006 132 V CB 1.923 33.840 31.823 0.156 0.000 1.058 132 V HN 0.737 nan 8.190 nan 0.000 0.440 133 L N 2.401 123.792 121.223 0.280 0.000 2.294 133 L HA 0.590 4.930 4.340 0.000 0.000 0.283 133 L C -0.132 176.871 176.870 0.222 0.000 1.015 133 L CA -0.226 54.792 54.840 0.297 0.000 0.831 133 L CB 0.953 43.257 42.059 0.408 0.000 1.217 133 L HN 0.785 nan 8.230 nan 0.000 0.420 134 K N 4.773 125.272 120.400 0.166 0.000 2.347 134 K HA 0.587 4.908 4.320 0.000 0.000 0.262 134 K C 0.772 177.426 176.600 0.089 0.000 1.052 134 K CA 0.153 56.508 56.287 0.114 0.000 0.946 134 K CB 1.034 33.590 32.500 0.094 0.000 1.220 134 K HN 0.902 nan 8.250 nan 0.000 0.450 135 G N 3.424 112.268 108.800 0.073 0.000 4.610 135 G HA2 -0.381 3.579 3.960 0.000 0.000 0.323 135 G HA3 -0.381 3.579 3.960 0.000 0.000 0.323 135 G C 0.353 175.284 174.900 0.051 0.000 1.377 135 G CA 0.713 45.840 45.100 0.044 0.000 1.023 135 G HN 0.748 nan 8.290 nan 0.000 0.755 136 D N 0.592 121.029 120.400 0.062 0.000 2.538 136 D HA 0.177 4.817 4.640 0.000 0.000 0.241 136 D C 0.511 176.871 176.300 0.101 0.000 1.297 136 D CA 0.650 54.694 54.000 0.075 0.000 0.804 136 D CB 0.076 40.901 40.800 0.041 0.000 1.122 136 D HN 0.864 nan 8.370 nan 0.000 0.519 137 K N 0.774 121.229 120.400 0.092 0.000 2.316 137 K HA 0.581 4.901 4.320 0.000 0.000 0.251 137 K C -0.491 176.170 176.600 0.102 0.000 0.934 137 K CA -0.869 55.457 56.287 0.064 0.000 0.802 137 K CB 2.488 34.996 32.500 0.014 0.000 1.171 137 K HN -0.135 nan 8.250 nan 0.000 0.426 138 L N 1.820 123.091 121.223 0.079 0.000 2.375 138 L HA 0.635 4.975 4.340 0.000 0.000 0.271 138 L C -0.122 176.872 176.870 0.207 0.000 1.107 138 L CA -0.496 54.456 54.840 0.188 0.000 0.806 138 L CB 1.500 43.706 42.059 0.245 0.000 1.146 138 L HN 0.978 nan 8.230 nan 0.000 0.447 139 A N 2.521 125.580 122.820 0.397 0.000 2.587 139 A HA 0.764 5.084 4.320 0.000 0.000 0.293 139 A C -1.362 176.552 177.584 0.550 0.000 1.087 139 A CA -0.481 51.828 52.037 0.453 0.000 0.692 139 A CB 1.854 21.005 19.000 0.250 0.000 1.291 139 A HN 0.317 nan 8.150 nan 0.000 0.407 140 V N 1.411 121.643 119.914 0.530 0.000 2.435 140 V HA 0.685 4.805 4.120 0.000 0.000 0.290 140 V C -0.066 176.203 176.094 0.291 0.000 1.030 140 V CA -0.095 62.467 62.300 0.436 0.000 0.881 140 V CB 1.168 33.211 31.823 0.366 0.000 0.983 140 V HN 1.434 nan 8.190 nan 0.000 0.445 141 V N 2.030 122.115 119.914 0.286 0.000 3.181 141 V HA 1.013 5.133 4.120 0.000 0.000 0.308 141 V C -0.526 175.725 176.094 0.262 0.000 1.214 141 V CA -0.576 61.861 62.300 0.228 0.000 1.053 141 V CB 2.198 34.150 31.823 0.215 0.000 1.069 141 V HN 0.944 nan 8.190 nan 0.000 0.441 142 S N 0.545 116.372 115.700 0.211 0.000 2.569 142 S HA 0.947 5.417 4.470 0.000 0.000 0.280 142 S C -0.423 174.329 174.600 0.254 0.000 1.111 142 S CA 0.031 58.357 58.200 0.211 0.000 0.887 142 S CB 1.981 65.196 63.200 0.026 0.000 1.095 142 S HN 2.121 nan 8.310 nan 0.000 0.476 143 T N -0.772 113.980 114.554 0.329 0.000 2.916 143 T HA 0.863 5.213 4.350 0.000 0.000 0.292 143 T C -0.057 174.764 174.700 0.202 0.000 1.064 143 T CA -0.742 61.524 62.100 0.275 0.000 1.011 143 T CB 1.241 70.335 68.868 0.377 0.000 1.152 143 T HN 1.332 nan 8.240 nan 0.000 0.510 144 A N 1.970 124.869 122.820 0.132 0.000 2.302 144 A HA 0.703 5.023 4.320 0.000 0.000 0.285 144 A C 0.910 178.558 177.584 0.107 0.000 1.105 144 A CA -0.537 51.536 52.037 0.060 0.000 0.816 144 A CB -0.466 18.543 19.000 0.015 0.000 1.067 144 A HN 1.029 nan 8.150 nan 0.000 0.489 145 N N 0.476 119.176 118.700 -0.000 0.000 1.211 145 N HA -0.291 4.449 4.740 0.000 0.000 0.135 145 N C 0.434 176.248 175.510 0.507 0.000 0.603 145 N CA 2.500 55.614 53.050 0.107 0.000 0.964 145 N CB -0.901 37.617 38.487 0.050 0.000 1.307 145 N HN 0.917 nan 8.380 nan 0.000 0.501 146 H N 0.896 120.201 119.070 0.390 0.000 2.486 146 H HA 0.256 4.812 4.556 0.000 0.000 0.284 146 H C -0.601 174.778 175.328 0.084 0.000 1.103 146 H CA -0.617 55.554 56.048 0.205 0.000 1.089 146 H CB 0.192 29.967 29.762 0.023 0.000 1.603 146 H HN 0.239 nan 8.280 nan 0.000 0.557 147 D N 0.732 121.271 120.400 0.230 0.000 2.368 147 D HA 0.084 4.724 4.640 0.000 0.000 0.240 147 D C 0.241 176.589 176.300 0.080 0.000 1.169 147 D CA 0.303 54.372 54.000 0.115 0.000 0.906 147 D CB 1.512 42.371 40.800 0.100 0.000 1.187 147 D HN 0.181 nan 8.370 nan 0.000 0.435 148 S N -0.161 115.490 115.700 -0.082 0.000 2.549 148 S HA 0.462 4.932 4.470 0.000 0.000 0.280 148 S C -2.255 172.122 174.600 -0.372 0.000 1.109 148 S CA -1.575 56.424 58.200 -0.335 0.000 0.905 148 S CB 1.818 64.780 63.200 -0.396 0.000 1.081 148 S HN -0.046 nan 8.310 nan 0.000 0.477 149 P HA -0.006 nan 4.420 nan 0.000 0.219 149 P C 1.222 178.373 177.300 -0.248 0.000 1.146 149 P CA 0.918 63.790 63.100 -0.380 0.000 0.808 149 P CB 0.025 31.434 31.700 -0.485 0.000 0.779 150 L N -2.062 118.988 121.223 -0.288 0.000 2.353 150 L HA -0.097 4.243 4.340 0.000 0.000 0.220 150 L C 2.167 178.974 176.870 -0.105 0.000 1.133 150 L CA 1.150 55.894 54.840 -0.160 0.000 0.798 150 L CB -0.733 41.226 42.059 -0.167 0.000 0.922 150 L HN 0.054 nan 8.230 nan 0.000 0.445 151 M N -0.716 118.814 119.600 -0.117 0.000 2.562 151 M HA 0.153 4.633 4.480 0.000 0.000 0.257 151 M C 0.950 177.222 176.300 -0.048 0.000 1.099 151 M CA 0.580 55.838 55.300 -0.071 0.000 1.099 151 M CB -0.126 32.436 32.600 -0.063 0.000 1.427 151 M HN 0.305 nan 8.290 nan 0.000 0.489 152 G N 0.721 109.490 108.800 -0.052 0.000 2.663 152 G HA2 -0.177 3.784 3.960 0.000 0.000 0.686 152 G HA3 -0.177 3.784 3.960 0.000 0.000 0.686 152 G C -0.147 174.740 174.900 -0.023 0.000 1.246 152 G CA -0.363 44.720 45.100 -0.030 0.000 0.795 152 G HN 0.377 nan 8.290 nan 0.000 0.627 153 E N 0.068 120.262 120.200 -0.010 0.000 2.106 153 E HA 0.027 4.378 4.350 0.000 0.000 0.192 153 E C 2.893 179.494 176.600 0.001 0.000 0.984 153 E CA 1.814 58.213 56.400 -0.002 0.000 0.806 153 E CB -0.178 29.526 29.700 0.006 0.000 0.750 153 E HN 0.958 nan 8.360 nan 0.000 0.458 154 A N 0.582 123.402 122.820 0.000 0.000 1.908 154 A HA -0.189 4.131 4.320 0.000 0.000 0.218 154 A C 2.058 179.643 177.584 0.002 0.000 1.181 154 A CA 1.279 53.317 52.037 0.002 0.000 0.627 154 A CB -0.420 18.581 19.000 0.001 0.000 0.818 154 A HN 0.255 nan 8.150 nan 0.000 0.445 155 I N -0.510 120.058 120.570 -0.002 0.000 2.385 155 I HA -0.121 4.049 4.170 0.000 0.000 0.244 155 I C 2.709 178.829 176.117 0.005 0.000 1.089 155 I CA 1.438 62.737 61.300 -0.001 0.000 1.410 155 I CB -0.124 37.871 38.000 -0.008 0.000 1.117 155 I HN 0.465 nan 8.210 nan 0.000 0.429 156 S N -0.014 115.685 115.700 -0.001 0.000 2.503 156 S HA 0.185 4.655 4.470 0.000 0.000 0.217 156 S C 1.681 176.295 174.600 0.022 0.000 0.999 156 S CA 0.507 58.713 58.200 0.010 0.000 0.914 156 S CB 0.588 63.779 63.200 -0.014 0.000 0.782 156 S HN 0.613 nan 8.310 nan 0.000 0.520 157 G N 0.466 109.275 108.800 0.015 0.000 2.176 157 G HA2 0.045 4.005 3.960 0.000 0.000 0.253 157 G HA3 0.045 4.005 3.960 0.000 0.000 0.253 157 G C 0.158 175.074 174.900 0.026 0.000 0.979 157 G CA -0.049 45.064 45.100 0.023 0.000 0.641 157 G HN 1.495 nan 8.290 nan 0.000 0.530 158 A N -1.168 121.659 122.820 0.012 0.000 2.593 158 A HA 1.069 5.390 4.320 0.000 0.000 0.290 158 A C -0.061 177.508 177.584 -0.024 0.000 1.126 158 A CA 0.607 52.649 52.037 0.009 0.000 0.695 158 A CB 1.444 20.456 19.000 0.020 0.000 1.290 158 A HN 2.032 nan 8.150 nan 0.000 0.414 159 S N -1.139 114.551 115.700 -0.018 0.000 2.625 159 S HA 0.962 5.432 4.470 0.000 0.000 0.271 159 S C -0.153 174.441 174.600 -0.010 0.000 1.161 159 S CA 0.014 58.198 58.200 -0.026 0.000 0.820 159 S CB 1.049 64.249 63.200 0.000 0.000 1.137 159 S HN 2.868 nan 8.310 nan 0.000 0.470 160 G N -0.063 108.739 108.800 0.003 0.000 2.392 160 G HA2 0.291 4.251 3.960 0.000 0.000 0.677 160 G HA3 0.291 4.251 3.960 0.000 0.000 0.677 160 G C -1.428 173.513 174.900 0.070 0.000 1.334 160 G CA -0.735 44.401 45.100 0.061 0.000 0.961 160 G HN 1.476 nan 8.290 nan 0.000 0.616 161 F N 2.501 122.448 119.950 -0.006 0.000 2.411 161 F HA 0.641 5.168 4.527 0.000 0.000 0.355 161 F C -1.900 173.915 175.800 0.026 0.000 1.117 161 F CA -2.608 55.387 58.000 -0.009 0.000 1.139 161 F CB 1.584 40.601 39.000 0.028 0.000 1.120 161 F HN 0.241 nan 8.300 nan 0.000 0.493 162 P HA 0.038 nan 4.420 nan 0.000 0.271 162 P C 0.458 177.517 177.300 -0.401 0.000 1.233 162 P CA 0.113 62.969 63.100 -0.407 0.000 0.764 162 P CB 0.575 31.998 31.700 -0.461 0.000 0.825 163 I N 3.026 123.599 120.570 0.005 0.000 2.628 163 I HA 0.129 4.299 4.170 0.000 0.000 0.255 163 I C 1.084 177.293 176.117 0.153 0.000 1.119 163 I CA 1.397 62.765 61.300 0.113 0.000 1.448 163 I CB -0.760 37.376 38.000 0.226 0.000 1.133 163 I HN 0.378 nan 8.210 nan 0.000 0.438 164 M N -1.330 118.425 119.600 0.257 0.000 2.732 164 M HA 0.732 5.212 4.480 0.000 0.000 0.272 164 M C -0.742 175.830 176.300 0.452 0.000 1.203 164 M CA -0.450 55.019 55.300 0.281 0.000 0.841 164 M CB 1.901 34.586 32.600 0.141 0.000 1.685 164 M HN -0.103 nan 8.290 nan 0.000 0.492 165 G N 0.501 109.546 108.800 0.408 0.000 2.692 165 G HA2 0.735 4.695 3.960 0.000 0.000 0.291 165 G HA3 0.735 4.695 3.960 0.000 0.000 0.291 165 G C -2.764 172.230 174.900 0.157 0.000 1.423 165 G CA -0.871 44.392 45.100 0.270 0.000 0.843 165 G HN 1.081 nan 8.290 nan 0.000 0.486 166 L N 0.668 121.674 121.223 -0.362 0.000 2.381 166 L HA 0.628 4.968 4.340 0.000 0.000 0.274 166 L C -1.058 174.785 176.870 -1.711 0.000 0.988 166 L CA -0.814 53.510 54.840 -0.861 0.000 0.824 166 L CB 2.071 43.561 42.059 -0.949 0.000 1.263 166 L HN 0.478 nan 8.230 nan 0.000 0.410 167 D N 3.327 122.464 120.400 -2.105 0.000 2.339 167 D HA 0.190 4.830 4.640 0.000 0.000 0.256 167 D C 0.561 176.296 176.300 -0.940 0.000 1.214 167 D CA 0.096 52.699 54.000 -2.329 0.000 0.877 167 D CB 1.292 40.764 40.800 -2.213 0.000 1.111 167 D HN 0.423 nan 8.370 nan 0.000 0.478 168 V N 1.662 121.196 119.914 -0.633 0.000 3.121 168 V HA 0.378 4.498 4.120 0.000 0.000 0.344 168 V C 0.217 176.232 176.094 -0.132 0.000 1.390 168 V CA -1.020 61.139 62.300 -0.236 0.000 1.177 168 V CB -1.117 30.558 31.823 -0.247 0.000 1.163 168 V HN 0.261 nan 8.190 nan 0.000 0.484 169 W N 1.542 122.513 121.300 -0.548 0.000 2.158 169 W HA 0.346 5.006 4.660 0.000 0.000 0.339 169 W C 1.589 177.630 176.519 -0.796 0.000 1.294 169 W CA 0.039 56.996 57.345 -0.647 0.000 1.231 169 W CB 0.496 29.377 29.460 -0.965 0.000 1.143 169 W HN 0.253 nan 8.180 nan 0.000 0.571 170 E N 0.425 120.285 120.200 -0.568 0.000 2.204 170 E HA -0.268 4.082 4.350 0.000 0.000 0.195 170 E C 1.935 178.080 176.600 -0.759 0.000 0.990 170 E CA 1.498 57.350 56.400 -0.912 0.000 0.821 170 E CB -0.277 29.061 29.700 -0.604 0.000 0.750 170 E HN 0.645 nan 8.360 nan 0.000 0.477 171 H N -0.501 118.339 119.070 -0.384 0.000 2.518 171 H HA 0.106 4.662 4.556 0.000 0.000 0.289 171 H C 1.772 176.815 175.328 -0.475 0.000 1.051 171 H CA 0.810 56.642 56.048 -0.360 0.000 1.280 171 H CB -0.002 29.509 29.762 -0.417 0.000 1.380 171 H HN 0.115 nan 8.280 nan 0.000 0.566 172 A N 0.959 123.458 122.820 -0.536 0.000 2.119 172 A HA -0.049 4.271 4.320 0.000 0.000 0.216 172 A C 1.346 178.653 177.584 -0.461 0.000 1.152 172 A CA 0.822 52.590 52.037 -0.449 0.000 0.708 172 A CB -0.510 18.243 19.000 -0.413 0.000 0.805 172 A HN 0.754 nan 8.150 nan 0.000 0.460 173 Y N -7.205 112.774 120.300 -0.535 0.000 2.729 173 Y HA 0.394 4.944 4.550 0.000 0.000 0.266 173 Y C 1.238 177.089 175.900 -0.083 0.000 1.064 173 Y CA -0.884 56.927 58.100 -0.481 0.000 1.251 173 Y CB -0.424 37.298 38.460 -1.231 0.000 1.379 173 Y HN 0.005 nan 8.280 nan 0.000 0.569 174 Y N 1.582 121.664 120.300 -0.364 0.000 2.200 174 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 174 Y C 2.058 177.934 175.900 -0.039 0.000 1.137 174 Y CA 2.042 60.038 58.100 -0.175 0.000 1.163 174 Y CB -0.116 38.186 38.460 -0.263 0.000 0.988 174 Y HN 0.219 nan 8.280 nan 0.000 0.518 175 L N -0.129 121.122 121.223 0.048 0.000 2.042 175 L HA -0.275 4.065 4.340 0.000 0.000 0.210 175 L C 2.460 179.279 176.870 -0.085 0.000 1.076 175 L CA 2.077 56.921 54.840 0.006 0.000 0.749 175 L CB -0.452 41.623 42.059 0.027 0.000 0.893 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 K N -0.481 119.844 120.400 -0.125 0.000 2.244 176 K HA -0.003 4.317 4.320 0.000 0.000 0.200 176 K C 1.661 177.952 176.600 -0.515 0.000 1.052 176 K CA 0.669 56.742 56.287 -0.356 0.000 0.980 176 K CB 0.223 32.406 32.500 -0.529 0.000 0.838 176 K HN 0.124 nan 8.250 nan 0.000 0.481 177 F N 1.229 121.143 119.950 -0.061 0.000 2.704 177 F HA 0.207 4.734 4.527 0.000 0.000 0.304 177 F C 0.655 176.337 175.800 -0.196 0.000 1.094 177 F CA -0.572 57.389 58.000 -0.066 0.000 1.275 177 F CB 0.325 39.327 39.000 0.004 0.000 1.073 177 F HN -0.033 nan 8.300 nan 0.000 0.586 178 Q N 0.876 120.480 119.800 -0.328 0.000 1.932 178 Q HA -0.360 3.980 4.340 0.000 0.000 0.407 178 Q C 1.523 177.207 176.000 -0.527 0.000 0.787 178 Q CA 1.974 57.166 55.803 -1.019 0.000 0.852 178 Q CB -1.279 27.113 28.738 -0.576 0.000 3.472 178 Q HN 0.445 nan 8.270 nan 0.000 0.793 179 N N 0.903 119.478 118.700 -0.209 0.000 2.512 179 N HA -0.115 4.625 4.740 0.000 0.000 0.183 179 N C -0.080 175.464 175.510 0.058 0.000 1.073 179 N CA 0.922 54.024 53.050 0.087 0.000 0.911 179 N CB -0.081 38.456 38.487 0.084 0.000 0.964 179 N HN 0.344 nan 8.380 nan 0.000 0.447 180 R N 1.535 122.050 120.500 0.026 0.000 4.576 180 R HA 0.140 4.480 4.340 0.000 0.000 0.185 180 R C 1.383 177.591 176.300 -0.152 0.000 1.837 180 R CA -0.210 55.888 56.100 -0.003 0.000 1.520 180 R CB -0.004 30.343 30.300 0.079 0.000 1.403 180 R HN 0.266 nan 8.270 nan 0.000 0.831 181 R N 1.554 121.864 120.500 -0.317 0.000 2.105 181 R HA -0.108 4.233 4.340 0.000 0.000 0.239 181 R C -0.875 175.187 176.300 -0.396 0.000 1.135 181 R CA 1.339 57.035 56.100 -0.674 0.000 0.967 181 R CB -0.512 29.416 30.300 -0.620 0.000 0.861 181 R HN 0.239 nan 8.270 nan 0.000 0.442 182 P HA -0.123 nan 4.420 nan 0.000 0.216 182 P C 0.343 177.562 177.300 -0.135 0.000 1.150 182 P CA 1.347 64.359 63.100 -0.147 0.000 0.837 182 P CB -0.035 31.621 31.700 -0.073 0.000 0.786 183 D N -2.009 118.322 120.400 -0.114 0.000 2.144 183 D HA -0.175 4.465 4.640 0.000 0.000 0.200 183 D C 1.842 177.975 176.300 -0.277 0.000 0.978 183 D CA 1.046 55.018 54.000 -0.047 0.000 0.833 183 D CB -0.899 40.001 40.800 0.166 0.000 0.961 183 D HN 0.212 nan 8.370 nan 0.000 0.470 184 Y N 1.620 121.394 120.300 -0.876 0.000 2.181 184 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 184 Y C 2.106 177.695 175.900 -0.518 0.000 1.146 184 Y CA 1.160 58.509 58.100 -1.252 0.000 1.164 184 Y CB -0.492 37.163 38.460 -1.340 0.000 0.982 184 Y HN -0.107 nan 8.280 nan 0.000 0.515 185 I N 0.318 120.561 120.570 -0.545 0.000 2.286 185 I HA -0.324 3.846 4.170 0.000 0.000 0.248 185 I C 2.337 178.241 176.117 -0.355 0.000 1.115 185 I CA 1.683 62.675 61.300 -0.513 0.000 1.392 185 I CB -0.422 37.385 38.000 -0.323 0.000 1.065 185 I HN 0.200 nan 8.210 nan 0.000 0.418 186 K N 0.357 120.670 120.400 -0.145 0.000 2.097 186 K HA -0.133 4.187 4.320 0.000 0.000 0.205 186 K C 2.024 178.651 176.600 0.046 0.000 1.050 186 K CA 0.920 57.249 56.287 0.070 0.000 0.938 186 K CB -0.042 32.534 32.500 0.126 0.000 0.718 186 K HN 0.232 nan 8.250 nan 0.000 0.442 187 E N 0.352 120.557 120.200 0.009 0.000 2.204 187 E HA -0.175 4.175 4.350 0.000 0.000 0.195 187 E C 1.729 178.285 176.600 -0.075 0.000 0.990 187 E CA 0.693 57.145 56.400 0.086 0.000 0.821 187 E CB -0.150 29.756 29.700 0.344 0.000 0.750 187 E HN 0.233 nan 8.360 nan 0.000 0.477 188 F N 0.330 120.066 119.950 -0.356 0.000 2.154 188 F HA -0.216 4.311 4.527 0.000 0.000 0.301 188 F C 1.712 177.189 175.800 -0.538 0.000 1.087 188 F CA 1.378 59.057 58.000 -0.534 0.000 1.274 188 F CB -0.684 37.885 39.000 -0.718 0.000 1.009 188 F HN 0.025 nan 8.300 nan 0.000 0.485 189 W N 0.699 121.784 121.300 -0.358 0.000 2.364 189 W HA -0.210 4.450 4.660 0.000 0.000 0.281 189 W C 2.031 178.291 176.519 -0.431 0.000 1.219 189 W CA 0.697 57.791 57.345 -0.418 0.000 1.220 189 W CB -0.539 28.823 29.460 -0.163 0.000 1.127 189 W HN -0.012 nan 8.180 nan 0.000 0.556 190 N N 0.042 118.559 118.700 -0.304 0.000 2.457 190 N HA -0.075 4.665 4.740 0.000 0.000 0.180 190 N C 1.450 176.631 175.510 -0.548 0.000 1.050 190 N CA 1.629 54.382 53.050 -0.494 0.000 0.906 190 N CB -0.025 37.830 38.487 -1.052 0.000 0.968 190 N HN 0.254 nan 8.380 nan 0.000 0.445 191 V N -2.859 116.674 119.914 -0.635 0.000 3.432 191 V HA 0.296 4.416 4.120 0.000 0.000 0.298 191 V C 0.657 176.357 176.094 -0.657 0.000 1.464 191 V CA -0.443 61.497 62.300 -0.600 0.000 1.046 191 V CB 0.040 31.427 31.823 -0.726 0.000 0.887 191 V HN -0.143 nan 8.190 nan 0.000 0.441 192 V N 3.263 122.634 119.914 -0.905 0.000 2.529 192 V HA 0.301 4.421 4.120 0.000 0.000 0.292 192 V C 0.477 176.082 176.094 -0.815 0.000 1.028 192 V CA 0.177 61.845 62.300 -1.054 0.000 1.074 192 V CB 0.782 31.659 31.823 -1.576 0.000 0.958 192 V HN 0.664 nan 8.190 nan 0.000 0.481 193 N N 6.558 124.941 118.700 -0.528 0.000 2.508 193 N HA 0.087 4.828 4.740 0.000 0.000 0.253 193 N C 0.547 175.909 175.510 -0.246 0.000 1.145 193 N CA 0.136 53.013 53.050 -0.289 0.000 0.973 193 N CB 0.123 38.539 38.487 -0.118 0.000 1.305 193 N HN 0.856 nan 8.380 nan 0.000 0.506 194 W N 1.716 122.982 121.300 -0.058 0.000 2.425 194 W HA -0.074 4.587 4.660 0.000 0.000 0.277 194 W C 1.488 178.005 176.519 -0.004 0.000 1.231 194 W CA -0.158 57.164 57.345 -0.039 0.000 1.248 194 W CB 0.355 29.781 29.460 -0.057 0.000 1.117 194 W HN 0.425 nan 8.180 nan 0.000 0.568 195 D N 0.161 120.679 120.400 0.197 0.000 2.097 195 D HA -0.199 4.441 4.640 0.000 0.000 0.197 195 D C 1.822 178.202 176.300 0.133 0.000 0.984 195 D CA 1.572 55.659 54.000 0.145 0.000 0.826 195 D CB -0.552 40.308 40.800 0.100 0.000 0.973 195 D HN 0.144 nan 8.370 nan 0.000 0.460 196 E N 0.997 121.259 120.200 0.104 0.000 2.106 196 E HA -0.058 4.292 4.350 0.000 0.000 0.192 196 E C 1.879 178.562 176.600 0.138 0.000 0.984 196 E CA 1.264 57.727 56.400 0.105 0.000 0.806 196 E CB -0.303 29.444 29.700 0.078 0.000 0.750 196 E HN 0.148 nan 8.360 nan 0.000 0.458 197 A N 0.796 123.700 122.820 0.139 0.000 1.902 197 A HA -0.064 4.257 4.320 0.000 0.000 0.217 197 A C 2.445 180.185 177.584 0.259 0.000 1.181 197 A CA 2.120 54.270 52.037 0.189 0.000 0.623 197 A CB -1.036 18.084 19.000 0.201 0.000 0.818 197 A HN 0.380 nan 8.150 nan 0.000 0.443 198 A N -0.170 122.803 122.820 0.255 0.000 1.902 198 A HA 0.170 4.490 4.320 0.000 0.000 0.217 198 A C 2.511 180.256 177.584 0.269 0.000 1.181 198 A CA 2.076 54.274 52.037 0.269 0.000 0.623 198 A CB -1.025 18.096 19.000 0.202 0.000 0.818 198 A HN 1.059 nan 8.150 nan 0.000 0.443 199 A N -0.088 122.853 122.820 0.201 0.000 1.902 199 A HA -0.184 4.136 4.320 0.000 0.000 0.217 199 A C 2.252 179.953 177.584 0.195 0.000 1.181 199 A CA 1.606 53.742 52.037 0.164 0.000 0.623 199 A CB -0.474 18.605 19.000 0.131 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.443 200 R N -2.085 118.566 120.500 0.251 0.000 2.092 200 R HA -0.078 4.262 4.340 0.000 0.000 0.231 200 R C 1.983 178.539 176.300 0.427 0.000 1.119 200 R CA 1.418 57.726 56.100 0.347 0.000 0.970 200 R CB -0.458 30.038 30.300 0.326 0.000 0.864 200 R HN 0.585 nan 8.270 nan 0.000 0.440 201 F N 1.604 121.688 119.950 0.223 0.000 2.134 201 F HA -0.102 4.426 4.527 0.000 0.000 0.299 201 F C 2.193 178.063 175.800 0.116 0.000 1.097 201 F CA 1.102 59.215 58.000 0.188 0.000 1.264 201 F CB -0.452 38.634 39.000 0.143 0.000 1.001 201 F HN -0.039 nan 8.300 nan 0.000 0.479 202 A N 0.488 123.308 122.820 0.001 0.000 1.877 202 A HA -0.021 4.299 4.320 0.000 0.000 0.216 202 A C 2.468 179.970 177.584 -0.138 0.000 1.186 202 A CA 1.902 53.856 52.037 -0.138 0.000 0.620 202 A CB -1.592 17.407 19.000 -0.003 0.000 0.822 202 A HN 0.488 nan 8.150 nan 0.000 0.443 203 A N -1.401 121.393 122.820 -0.043 0.000 1.877 203 A HA -0.086 4.235 4.320 0.000 0.000 0.216 203 A C 1.536 179.000 177.584 -0.200 0.000 1.186 203 A CA 2.080 54.071 52.037 -0.077 0.000 0.620 203 A CB -0.413 18.585 19.000 -0.002 0.000 0.822 203 A HN 0.560 nan 8.150 nan 0.000 0.443 204 K N -3.012 117.240 120.400 -0.246 0.000 3.529 204 K HA -0.191 4.129 4.320 0.000 0.000 0.313 204 K C -0.224 175.823 176.600 -0.920 0.000 1.316 204 K CA 1.777 57.794 56.287 -0.449 0.000 0.988 204 K CB -0.847 31.475 32.500 -0.297 0.000 1.252 204 K HN 0.463 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.915 120.400 -0.809 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.875 56.287 -0.687 0.000 0.838 205 K CB 0.000 32.324 32.500 -0.293 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543