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 1en6_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 VSTANLDSPL 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 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 Y N 1.959 122.271 120.300 0.020 0.000 2.316 2 Y HA 0.683 5.231 4.550 -0.003 0.000 0.324 2 Y C 1.308 177.179 175.900 -0.047 0.000 1.267 2 Y CA -0.782 57.324 58.100 0.010 0.000 1.311 2 Y CB 0.882 39.286 38.460 -0.093 0.000 1.267 2 Y HN 0.732 nan 8.280 nan 0.000 0.516 3 T N -0.728 113.919 114.554 0.154 0.000 2.903 3 T HA 0.511 4.859 4.350 -0.003 0.000 0.299 3 T C -1.117 173.586 174.700 0.005 0.000 1.093 3 T CA -1.026 61.100 62.100 0.045 0.000 1.002 3 T CB 1.505 70.409 68.868 0.060 0.000 1.127 3 T HN 0.465 nan 8.240 nan 0.000 0.488 4 L N 3.954 125.130 121.223 -0.080 0.000 2.477 4 L HA 0.407 4.746 4.340 -0.003 0.000 0.272 4 L C -1.973 174.897 176.870 -0.001 0.000 1.157 4 L CA -1.221 53.520 54.840 -0.165 0.000 0.889 4 L CB -0.042 41.855 42.059 -0.270 0.000 1.158 4 L HN 0.539 nan 8.230 nan 0.000 0.473 5 P HA 0.175 nan 4.420 nan 0.000 0.275 5 P C -1.019 176.389 177.300 0.179 0.000 1.228 5 P CA -0.477 62.729 63.100 0.176 0.000 0.786 5 P CB 0.924 32.786 31.700 0.269 0.000 0.927 6 S N 2.299 118.044 115.700 0.074 0.000 2.580 6 S HA 0.270 4.738 4.470 -0.003 0.000 0.274 6 S C 0.314 174.802 174.600 -0.186 0.000 1.329 6 S CA -0.784 57.406 58.200 -0.017 0.000 1.036 6 S CB 0.211 63.387 63.200 -0.041 0.000 0.919 6 S HN 0.306 nan 8.310 nan 0.000 0.515 7 L N 2.943 123.888 121.223 -0.462 0.000 2.426 7 L HA 0.361 4.699 4.340 -0.003 0.000 0.271 7 L C -1.245 175.246 176.870 -0.632 0.000 1.169 7 L CA -1.533 52.857 54.840 -0.750 0.000 0.836 7 L CB 0.138 41.539 42.059 -1.096 0.000 1.112 7 L HN 0.620 nan 8.230 nan 0.000 0.465 8 P HA 0.085 nan 4.420 nan 0.000 0.256 8 P C -1.486 175.617 177.300 -0.328 0.000 1.384 8 P CA 0.310 63.158 63.100 -0.419 0.000 0.879 8 P CB -0.069 31.496 31.700 -0.224 0.000 1.403 9 Y N -3.670 116.536 120.300 -0.158 0.000 2.779 9 Y HA 0.664 5.212 4.550 -0.003 0.000 0.340 9 Y C -0.939 174.813 175.900 -0.247 0.000 1.252 9 Y CA -2.413 55.597 58.100 -0.150 0.000 1.072 9 Y CB -0.135 38.264 38.460 -0.101 0.000 1.343 9 Y HN -0.062 nan 8.280 nan 0.000 0.450 10 A N 0.022 122.891 122.820 0.082 0.000 2.304 10 A HA 0.444 4.762 4.320 -0.003 0.000 0.271 10 A C -0.212 177.371 177.584 -0.002 0.000 1.091 10 A CA -0.417 51.584 52.037 -0.060 0.000 0.812 10 A CB -0.225 18.780 19.000 0.008 0.000 1.056 10 A HN 0.811 nan 8.150 nan 0.000 0.489 11 Y N 0.260 120.614 120.300 0.089 0.000 2.403 11 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 11 Y C 1.615 177.574 175.900 0.098 0.000 1.143 11 Y CA 1.964 60.119 58.100 0.093 0.000 1.257 11 Y CB -0.123 38.371 38.460 0.056 0.000 0.984 11 Y HN 0.756 nan 8.280 nan 0.000 0.550 12 D N -1.556 118.959 120.400 0.192 0.000 2.368 12 D HA 0.169 4.807 4.640 -0.003 0.000 0.218 12 D C 1.641 177.975 176.300 0.056 0.000 1.112 12 D CA 0.567 54.641 54.000 0.123 0.000 0.834 12 D CB -0.441 40.416 40.800 0.095 0.000 0.953 12 D HN 0.144 nan 8.370 nan 0.000 0.505 13 A N 0.372 123.208 122.820 0.027 0.000 2.121 13 A HA 0.059 4.377 4.320 -0.003 0.000 0.218 13 A C 1.954 179.457 177.584 -0.136 0.000 1.154 13 A CA 0.551 52.548 52.037 -0.067 0.000 0.679 13 A CB -0.479 18.457 19.000 -0.106 0.000 0.795 13 A HN 0.353 nan 8.150 nan 0.000 0.458 14 L N -0.256 120.910 121.223 -0.096 0.000 2.640 14 L HA 0.123 4.461 4.340 -0.003 0.000 0.230 14 L C 0.139 177.016 176.870 0.011 0.000 1.123 14 L CA -0.345 54.449 54.840 -0.077 0.000 0.900 14 L CB -0.094 41.930 42.059 -0.057 0.000 1.146 14 L HN 0.240 nan 8.230 nan 0.000 0.484 15 E N 2.062 122.265 120.200 0.004 0.000 2.418 15 E HA 0.021 4.369 4.350 -0.003 0.000 0.261 15 E C -1.588 174.898 176.600 -0.189 0.000 1.070 15 E CA -1.108 55.271 56.400 -0.035 0.000 0.931 15 E CB 0.667 30.361 29.700 -0.011 0.000 0.954 15 E HN -0.002 nan 8.360 nan 0.000 0.439 16 P HA 0.047 nan 4.420 nan 0.000 0.261 16 P C 0.427 177.619 177.300 -0.180 0.000 1.352 16 P CA 0.443 63.399 63.100 -0.241 0.000 0.891 16 P CB 0.310 31.877 31.700 -0.222 0.000 1.383 17 H N -0.344 118.804 119.070 0.130 0.000 2.306 17 H HA 0.138 4.692 4.556 -0.002 0.000 0.307 17 H C 0.386 176.057 175.328 0.572 0.000 1.061 17 H CA 0.679 56.870 56.048 0.238 0.000 1.359 17 H CB -0.508 29.270 29.762 0.026 0.000 1.407 17 H HN 0.097 nan 8.280 nan 0.000 0.517 18 F N 3.397 123.541 119.950 0.322 0.000 2.427 18 F HA 0.156 4.681 4.527 -0.003 0.000 0.346 18 F C 0.508 176.446 175.800 0.230 0.000 1.120 18 F CA -2.124 56.086 58.000 0.351 0.000 1.033 18 F CB 0.765 39.975 39.000 0.351 0.000 1.126 18 F HN 0.122 nan 8.300 nan 0.000 0.462 19 D N 2.808 123.422 120.400 0.357 0.000 2.414 19 D HA 0.005 4.643 4.640 -0.003 0.000 0.242 19 D C 0.869 177.298 176.300 0.214 0.000 1.129 19 D CA -0.273 53.849 54.000 0.203 0.000 0.885 19 D CB 1.466 42.326 40.800 0.100 0.000 1.198 19 D HN 0.623 nan 8.370 nan 0.000 0.437 20 K N 1.343 121.839 120.400 0.160 0.000 2.057 20 K HA -0.271 4.047 4.320 -0.003 0.000 0.207 20 K C 1.970 178.644 176.600 0.124 0.000 1.049 20 K CA 1.216 57.603 56.287 0.166 0.000 0.931 20 K CB -0.007 32.568 32.500 0.125 0.000 0.714 20 K HN 0.562 nan 8.250 nan 0.000 0.440 21 Q N -0.106 119.742 119.800 0.081 0.000 2.096 21 Q HA -0.148 4.190 4.340 -0.003 0.000 0.204 21 Q C 1.647 177.687 176.000 0.067 0.000 0.982 21 Q CA 2.199 58.028 55.803 0.042 0.000 0.850 21 Q CB -0.019 28.736 28.738 0.029 0.000 0.901 21 Q HN 0.337 nan 8.270 nan 0.000 0.422 22 T N 0.863 115.490 114.554 0.122 0.000 2.777 22 T HA -0.112 4.237 4.350 -0.003 0.000 0.266 22 T C 1.807 176.679 174.700 0.286 0.000 1.040 22 T CA 1.220 63.423 62.100 0.172 0.000 1.141 22 T CB -0.069 68.899 68.868 0.166 0.000 0.868 22 T HN 0.255 nan 8.240 nan 0.000 0.444 23 M N 1.142 120.938 119.600 0.326 0.000 2.106 23 M HA -0.107 4.371 4.480 -0.003 0.000 0.259 23 M C 2.280 178.733 176.300 0.256 0.000 1.068 23 M CA 1.546 57.097 55.300 0.418 0.000 1.100 23 M CB -1.082 31.790 32.600 0.454 0.000 1.351 23 M HN 0.375 nan 8.290 nan 0.000 0.404 24 E N 0.390 120.562 120.200 -0.046 0.000 2.047 24 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 24 E C 2.034 178.535 176.600 -0.164 0.000 0.987 24 E CA 1.017 57.108 56.400 -0.516 0.000 0.799 24 E CB 0.023 29.363 29.700 -0.601 0.000 0.752 24 E HN 0.481 nan 8.360 nan 0.000 0.449 25 I N -0.024 120.542 120.570 -0.008 0.000 2.252 25 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 25 I C 2.508 178.742 176.117 0.195 0.000 1.102 25 I CA 1.301 62.621 61.300 0.033 0.000 1.385 25 I CB -0.460 37.566 38.000 0.044 0.000 1.064 25 I HN 0.295 nan 8.210 nan 0.000 0.414 26 H N -0.284 118.937 119.070 0.251 0.000 2.352 26 H HA -0.263 4.291 4.556 -0.003 0.000 0.299 26 H C 2.442 178.074 175.328 0.507 0.000 1.097 26 H CA 1.894 58.203 56.048 0.436 0.000 1.311 26 H CB 0.112 30.253 29.762 0.631 0.000 1.377 26 H HN 0.383 nan 8.280 nan 0.000 0.504 27 H N -0.513 118.756 119.070 0.333 0.000 2.294 27 H HA -0.090 4.464 4.556 -0.003 0.000 0.306 27 H C 2.280 177.676 175.328 0.113 0.000 1.065 27 H CA 1.833 57.979 56.048 0.163 0.000 1.343 27 H CB 0.029 29.700 29.762 -0.152 0.000 1.396 27 H HN 0.491 nan 8.280 nan 0.000 0.506 28 T N -1.320 113.192 114.554 -0.069 0.000 3.035 28 T HA 0.017 4.365 4.350 -0.003 0.000 0.268 28 T C 1.569 176.165 174.700 -0.173 0.000 1.109 28 T CA 0.499 62.488 62.100 -0.184 0.000 1.119 28 T CB 0.232 69.022 68.868 -0.130 0.000 0.900 28 T HN 0.145 nan 8.240 nan 0.000 0.503 29 K N 0.035 120.340 120.400 -0.159 0.000 2.309 29 K HA 0.238 4.557 4.320 -0.003 0.000 0.210 29 K C 2.328 178.705 176.600 -0.373 0.000 1.114 29 K CA 0.579 56.700 56.287 -0.275 0.000 0.912 29 K CB -0.619 31.670 32.500 -0.352 0.000 1.198 29 K HN 0.360 nan 8.250 nan 0.000 0.471 30 H N 0.589 119.527 119.070 -0.221 0.000 2.276 30 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 30 H C 2.193 177.133 175.328 -0.647 0.000 1.073 30 H CA 1.701 57.471 56.048 -0.463 0.000 1.311 30 H CB -0.299 29.221 29.762 -0.402 0.000 1.379 30 H HN 0.417 nan 8.280 nan 0.000 0.494 31 H N 0.319 119.265 119.070 -0.208 0.000 2.353 31 H HA -0.167 4.387 4.556 -0.003 0.000 0.300 31 H C 2.483 177.728 175.328 -0.137 0.000 1.090 31 H CA 1.218 57.222 56.048 -0.075 0.000 1.327 31 H CB 0.439 30.386 29.762 0.308 0.000 1.383 31 H HN 0.166 nan 8.280 nan 0.000 0.508 32 Q N 0.170 119.906 119.800 -0.107 0.000 2.096 32 Q HA -0.123 4.216 4.340 -0.003 0.000 0.204 32 Q C 2.194 178.096 176.000 -0.164 0.000 0.982 32 Q CA 2.341 58.038 55.803 -0.176 0.000 0.850 32 Q CB -0.355 28.263 28.738 -0.199 0.000 0.901 32 Q HN 0.380 nan 8.270 nan 0.000 0.422 33 T N -0.098 114.294 114.554 -0.271 0.000 2.788 33 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 33 T C 1.096 175.712 174.700 -0.142 0.000 1.044 33 T CA 1.442 63.389 62.100 -0.256 0.000 1.139 33 T CB -0.394 68.257 68.868 -0.362 0.000 0.867 33 T HN 0.333 nan 8.240 nan 0.000 0.454 34 Y N 1.008 121.326 120.300 0.031 0.000 2.181 34 Y HA -0.034 4.514 4.550 -0.002 0.000 0.288 34 Y C 2.572 178.505 175.900 0.055 0.000 1.146 34 Y CA -0.427 57.708 58.100 0.058 0.000 1.164 34 Y CB -1.346 37.163 38.460 0.081 0.000 0.982 34 Y HN 0.017 nan 8.280 nan 0.000 0.515 35 V N 0.652 120.646 119.914 0.133 0.000 2.295 35 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 35 V C 2.039 178.157 176.094 0.039 0.000 1.049 35 V CA 2.086 64.381 62.300 -0.008 0.000 1.024 35 V CB -0.620 31.109 31.823 -0.156 0.000 0.648 35 V HN 0.408 nan 8.190 nan 0.000 0.447 36 N N 0.825 119.528 118.700 0.004 0.000 2.069 36 N HA -0.144 4.595 4.740 -0.003 0.000 0.191 36 N C 1.648 177.176 175.510 0.031 0.000 1.031 36 N CA 1.538 54.587 53.050 -0.000 0.000 0.852 36 N CB -0.658 37.810 38.487 -0.031 0.000 1.018 36 N HN 0.460 nan 8.380 nan 0.000 0.423 37 N N 0.934 119.670 118.700 0.060 0.000 2.188 37 N HA -0.036 4.703 4.740 -0.003 0.000 0.184 37 N C 1.621 177.189 175.510 0.097 0.000 1.018 37 N CA 1.100 54.197 53.050 0.079 0.000 0.858 37 N CB -0.424 38.130 38.487 0.112 0.000 0.989 37 N HN 0.248 nan 8.380 nan 0.000 0.426 38 A N 1.530 124.436 122.820 0.144 0.000 1.877 38 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 38 A C 2.059 179.697 177.584 0.091 0.000 1.186 38 A CA 1.299 53.443 52.037 0.180 0.000 0.620 38 A CB -0.476 18.737 19.000 0.354 0.000 0.822 38 A HN 0.208 nan 8.150 nan 0.000 0.443 39 N N 0.547 119.278 118.700 0.051 0.000 2.120 39 N HA -0.122 4.617 4.740 -0.003 0.000 0.188 39 N C 1.882 177.378 175.510 -0.022 0.000 1.024 39 N CA 1.605 54.630 53.050 -0.042 0.000 0.852 39 N CB -0.620 37.844 38.487 -0.039 0.000 1.003 39 N HN 0.467 nan 8.380 nan 0.000 0.424 40 A N 0.812 123.635 122.820 0.005 0.000 1.940 40 A HA -0.005 4.314 4.320 -0.003 0.000 0.219 40 A C 2.319 179.910 177.584 0.011 0.000 1.176 40 A CA 1.989 54.030 52.037 0.006 0.000 0.631 40 A CB -0.740 18.269 19.000 0.014 0.000 0.814 40 A HN 0.332 nan 8.150 nan 0.000 0.446 41 A N -0.662 122.172 122.820 0.023 0.000 1.968 41 A HA 0.134 4.453 4.320 -0.003 0.000 0.217 41 A C 2.001 179.598 177.584 0.020 0.000 1.169 41 A CA 1.170 53.222 52.037 0.026 0.000 0.638 41 A CB -0.429 18.594 19.000 0.038 0.000 0.812 41 A HN 0.449 nan 8.150 nan 0.000 0.446 42 L N -0.606 120.621 121.223 0.006 0.000 2.478 42 L HA -0.059 4.280 4.340 -0.003 0.000 0.223 42 L C 2.299 179.168 176.870 -0.002 0.000 1.140 42 L CA 0.862 55.702 54.840 0.001 0.000 0.842 42 L CB -0.221 41.800 42.059 -0.063 0.000 0.953 42 L HN 0.439 nan 8.230 nan 0.000 0.452 43 E N 1.055 121.250 120.200 -0.008 0.000 2.130 43 E HA -0.232 4.117 4.350 -0.003 0.000 0.196 43 E C 1.963 178.567 176.600 0.007 0.000 0.998 43 E CA 1.726 58.121 56.400 -0.007 0.000 0.806 43 E CB -0.015 29.681 29.700 -0.007 0.000 0.738 43 E HN 0.401 nan 8.360 nan 0.000 0.459 44 S N -0.954 114.758 115.700 0.020 0.000 2.660 44 S HA 0.190 4.658 4.470 -0.003 0.000 0.227 44 S C 0.059 174.691 174.600 0.053 0.000 0.948 44 S CA -0.421 57.797 58.200 0.029 0.000 0.948 44 S CB 0.118 63.334 63.200 0.027 0.000 0.779 44 S HN 0.116 nan 8.310 nan 0.000 0.487 45 L N 1.190 122.455 121.223 0.069 0.000 2.594 45 L HA 0.468 4.806 4.340 -0.003 0.000 0.245 45 L C -2.170 174.761 176.870 0.102 0.000 1.460 45 L CA -1.566 53.355 54.840 0.135 0.000 0.865 45 L CB 1.489 43.686 42.059 0.231 0.000 1.131 45 L HN -0.048 nan 8.230 nan 0.000 0.506 46 P HA -0.199 nan 4.420 nan 0.000 0.217 46 P C 0.888 178.152 177.300 -0.060 0.000 1.151 46 P CA 1.296 64.389 63.100 -0.011 0.000 0.849 46 P CB 0.388 32.076 31.700 -0.020 0.000 0.787 47 E N -1.883 118.236 120.200 -0.134 0.000 2.204 47 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 47 E C 1.215 177.512 176.600 -0.505 0.000 0.989 47 E CA 1.133 57.317 56.400 -0.361 0.000 0.824 47 E CB -0.776 28.585 29.700 -0.565 0.000 0.756 47 E HN 0.378 nan 8.360 nan 0.000 0.477 48 F N -0.465 119.487 119.950 0.004 0.000 2.712 48 F HA 0.422 4.948 4.527 -0.003 0.000 0.297 48 F C 2.118 177.915 175.800 -0.004 0.000 1.114 48 F CA 0.148 58.157 58.000 0.015 0.000 1.305 48 F CB -0.264 38.751 39.000 0.024 0.000 1.086 48 F HN -0.003 nan 8.300 nan 0.000 0.599 49 A N 0.391 123.278 122.820 0.111 0.000 2.032 49 A HA -0.201 4.117 4.320 -0.003 0.000 0.221 49 A C 1.670 179.225 177.584 -0.048 0.000 1.165 49 A CA 1.916 53.947 52.037 -0.011 0.000 0.645 49 A CB -0.625 18.357 19.000 -0.030 0.000 0.807 49 A HN 0.363 nan 8.150 nan 0.000 0.453 50 N N -0.437 118.265 118.700 0.003 0.000 2.251 50 N HA 0.250 4.988 4.740 -0.003 0.000 0.217 50 N C -0.427 175.128 175.510 0.075 0.000 1.124 50 N CA 0.057 53.118 53.050 0.020 0.000 0.843 50 N CB 0.351 38.841 38.487 0.004 0.000 1.024 50 N HN 0.414 nan 8.380 nan 0.000 0.501 51 L N 1.352 122.650 121.223 0.126 0.000 2.379 51 L HA 0.429 4.767 4.340 -0.003 0.000 0.269 51 L C -2.036 174.980 176.870 0.244 0.000 1.084 51 L CA -1.726 53.212 54.840 0.163 0.000 0.802 51 L CB 0.545 42.718 42.059 0.189 0.000 1.175 51 L HN -0.265 nan 8.230 nan 0.000 0.448 52 P HA -0.036 nan 4.420 nan 0.000 0.269 52 P C 0.660 178.075 177.300 0.192 0.000 1.209 52 P CA -0.176 63.041 63.100 0.195 0.000 0.776 52 P CB 0.934 32.702 31.700 0.114 0.000 0.876 53 V N 2.523 122.498 119.914 0.101 0.000 2.392 53 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 53 V C 1.502 177.584 176.094 -0.020 0.000 1.059 53 V CA 2.140 64.418 62.300 -0.037 0.000 1.051 53 V CB -0.895 30.691 31.823 -0.396 0.000 0.658 53 V HN 0.527 nan 8.190 nan 0.000 0.455 54 E N -0.127 120.056 120.200 -0.029 0.000 2.268 54 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 54 E C 2.082 178.693 176.600 0.018 0.000 0.995 54 E CA 1.312 57.698 56.400 -0.023 0.000 0.836 54 E CB -0.116 29.579 29.700 -0.009 0.000 0.763 54 E HN 0.793 nan 8.360 nan 0.000 0.491 55 E N 0.054 120.288 120.200 0.056 0.000 2.102 55 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 55 E C 1.863 178.518 176.600 0.093 0.000 0.971 55 E CA 0.113 56.557 56.400 0.073 0.000 0.821 55 E CB 0.076 29.830 29.700 0.090 0.000 0.777 55 E HN 0.191 nan 8.360 nan 0.000 0.460 56 L N 2.002 123.301 121.223 0.126 0.000 2.042 56 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 56 L C 2.235 179.143 176.870 0.064 0.000 1.076 56 L CA 1.732 56.658 54.840 0.142 0.000 0.749 56 L CB -0.481 41.705 42.059 0.211 0.000 0.893 56 L HN 0.381 nan 8.230 nan 0.000 0.432 57 I N -3.168 117.421 120.570 0.032 0.000 3.176 57 I HA -0.068 4.100 4.170 -0.003 0.000 0.275 57 I C 1.695 177.801 176.117 -0.017 0.000 1.298 57 I CA 1.213 62.507 61.300 -0.010 0.000 1.445 57 I CB -1.097 36.876 38.000 -0.045 0.000 1.075 57 I HN 0.415 nan 8.210 nan 0.000 0.482 58 T N -2.299 112.257 114.554 0.004 0.000 3.107 58 T HA 0.218 4.566 4.350 -0.003 0.000 0.249 58 T C 1.084 175.793 174.700 0.016 0.000 1.096 58 T CA -0.062 62.041 62.100 0.004 0.000 1.012 58 T CB -0.125 68.752 68.868 0.015 0.000 0.977 58 T HN 0.462 nan 8.240 nan 0.000 0.527 59 K N 0.608 121.022 120.400 0.023 0.000 2.676 59 K HA 0.436 4.754 4.320 -0.003 0.000 0.205 59 K C 0.995 177.572 176.600 -0.038 0.000 1.084 59 K CA -0.186 56.119 56.287 0.029 0.000 1.057 59 K CB 0.366 32.932 32.500 0.110 0.000 0.791 59 K HN 0.215 nan 8.250 nan 0.000 0.484 60 L N 0.841 122.032 121.223 -0.052 0.000 2.187 60 L HA -0.219 4.120 4.340 -0.003 0.000 0.213 60 L C 1.439 178.257 176.870 -0.086 0.000 1.100 60 L CA 1.189 55.976 54.840 -0.088 0.000 0.765 60 L CB -0.282 41.743 42.059 -0.056 0.000 0.904 60 L HN 0.294 nan 8.230 nan 0.000 0.437 61 D N -0.103 120.269 120.400 -0.046 0.000 2.264 61 D HA -0.161 4.478 4.640 -0.003 0.000 0.208 61 D C 2.003 178.288 176.300 -0.025 0.000 0.966 61 D CA 1.004 54.987 54.000 -0.028 0.000 0.864 61 D CB 0.014 40.811 40.800 -0.006 0.000 0.933 61 D HN 0.532 nan 8.370 nan 0.000 0.499 62 Q N -0.106 119.677 119.800 -0.028 0.000 2.451 62 Q HA 0.128 4.466 4.340 -0.003 0.000 0.206 62 Q C 0.611 176.574 176.000 -0.062 0.000 0.947 62 Q CA 0.045 55.864 55.803 0.027 0.000 0.937 62 Q CB 0.646 29.480 28.738 0.161 0.000 1.025 62 Q HN 0.259 nan 8.270 nan 0.000 0.511 63 L N 1.584 122.667 121.223 -0.234 0.000 2.439 63 L HA 0.273 4.612 4.340 -0.003 0.000 0.261 63 L C -2.041 174.759 176.870 -0.116 0.000 1.153 63 L CA -2.192 52.453 54.840 -0.326 0.000 0.808 63 L CB 0.109 41.942 42.059 -0.377 0.000 1.126 63 L HN -0.163 nan 8.230 nan 0.000 0.460 64 P HA -0.002 nan 4.420 nan 0.000 0.266 64 P C 0.091 177.376 177.300 -0.025 0.000 1.195 64 P CA 0.002 63.093 63.100 -0.014 0.000 0.768 64 P CB 0.857 32.563 31.700 0.010 0.000 0.838 65 A N 3.555 126.368 122.820 -0.010 0.000 1.986 65 A HA -0.223 4.096 4.320 -0.003 0.000 0.220 65 A C 1.622 179.201 177.584 -0.007 0.000 1.171 65 A CA 2.104 54.136 52.037 -0.009 0.000 0.640 65 A CB -0.992 18.008 19.000 -0.001 0.000 0.811 65 A HN 0.698 nan 8.150 nan 0.000 0.451 66 D N -1.822 118.576 120.400 -0.003 0.000 2.340 66 D HA -0.027 4.612 4.640 -0.003 0.000 0.220 66 D C 1.127 177.426 176.300 -0.001 0.000 1.039 66 D CA 0.510 54.511 54.000 0.002 0.000 0.866 66 D CB -0.020 40.784 40.800 0.007 0.000 0.913 66 D HN 0.294 nan 8.370 nan 0.000 0.523 67 K N 0.461 120.852 120.400 -0.014 0.000 2.391 67 K HA 0.077 4.396 4.320 -0.003 0.000 0.197 67 K C 1.849 178.429 176.600 -0.032 0.000 1.087 67 K CA -0.134 56.141 56.287 -0.020 0.000 1.012 67 K CB 0.629 33.109 32.500 -0.034 0.000 0.925 67 K HN 0.093 nan 8.250 nan 0.000 0.547 68 K N 1.299 121.673 120.400 -0.042 0.000 2.044 68 K HA -0.145 4.173 4.320 -0.003 0.000 0.210 68 K C 1.679 178.268 176.600 -0.019 0.000 1.049 68 K CA 2.072 58.331 56.287 -0.046 0.000 0.927 68 K CB 0.045 32.521 32.500 -0.040 0.000 0.713 68 K HN -0.047 nan 8.250 nan 0.000 0.443 69 T N 0.419 114.972 114.554 -0.002 0.000 2.737 69 T HA -0.120 4.228 4.350 -0.003 0.000 0.265 69 T C 1.732 176.450 174.700 0.029 0.000 1.038 69 T CA 1.234 63.343 62.100 0.015 0.000 1.144 69 T CB -0.204 68.677 68.868 0.021 0.000 0.866 69 T HN 0.139 nan 8.240 nan 0.000 0.434 70 V N 1.179 121.112 119.914 0.031 0.000 2.343 70 V HA -0.087 4.032 4.120 -0.003 0.000 0.247 70 V C 2.190 178.318 176.094 0.056 0.000 1.051 70 V CA 1.613 63.943 62.300 0.049 0.000 1.036 70 V CB -0.437 31.414 31.823 0.046 0.000 0.654 70 V HN 0.473 nan 8.190 nan 0.000 0.451 71 L N -0.315 120.930 121.223 0.036 0.000 2.179 71 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 71 L C 2.711 179.602 176.870 0.035 0.000 1.096 71 L CA 1.658 56.526 54.840 0.047 0.000 0.779 71 L CB -0.611 41.458 42.059 0.016 0.000 0.922 71 L HN 0.323 nan 8.230 nan 0.000 0.443 72 R N 0.531 121.039 120.500 0.013 0.000 2.083 72 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 72 R C 2.032 178.338 176.300 0.010 0.000 1.137 72 R CA 1.949 58.051 56.100 0.004 0.000 0.951 72 R CB -0.101 30.201 30.300 0.004 0.000 0.851 72 R HN 0.364 nan 8.270 nan 0.000 0.434 73 N N 0.554 119.273 118.700 0.031 0.000 2.135 73 N HA -0.107 4.632 4.740 -0.003 0.000 0.186 73 N C 1.342 176.841 175.510 -0.018 0.000 1.027 73 N CA 1.364 54.434 53.050 0.033 0.000 0.849 73 N CB -0.471 38.067 38.487 0.085 0.000 1.002 73 N HN 0.356 nan 8.380 nan 0.000 0.425 74 N N 0.781 119.511 118.700 0.049 0.000 2.290 74 N HA 0.040 4.778 4.740 -0.003 0.000 0.179 74 N C 1.571 177.142 175.510 0.101 0.000 1.016 74 N CA 0.735 53.842 53.050 0.095 0.000 0.871 74 N CB 0.006 38.605 38.487 0.187 0.000 0.987 74 N HN 0.172 nan 8.380 nan 0.000 0.431 75 A N 0.985 123.866 122.820 0.102 0.000 1.929 75 A HA 0.083 4.402 4.320 -0.003 0.000 0.216 75 A C 2.332 179.916 177.584 0.000 0.000 1.176 75 A CA 1.607 53.708 52.037 0.106 0.000 0.628 75 A CB -0.970 18.107 19.000 0.129 0.000 0.816 75 A HN 0.325 nan 8.150 nan 0.000 0.444 76 G N -0.289 108.484 108.800 -0.045 0.000 2.418 76 G HA2 0.017 3.975 3.960 -0.003 0.000 0.217 76 G HA3 0.017 3.975 3.960 -0.003 0.000 0.217 76 G C 1.522 176.308 174.900 -0.191 0.000 1.158 76 G CA 1.230 46.261 45.100 -0.115 0.000 0.771 76 G HN 0.662 nan 8.290 nan 0.000 0.545 77 G N -0.083 108.562 108.800 -0.257 0.000 2.418 77 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.217 77 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.217 77 G C 1.638 176.484 174.900 -0.090 0.000 1.158 77 G CA 1.425 46.246 45.100 -0.465 0.000 0.771 77 G HN 0.537 nan 8.290 nan 0.000 0.545 78 H N 1.350 120.382 119.070 -0.063 0.000 2.321 78 H HA 0.147 4.702 4.556 -0.003 0.000 0.300 78 H C 2.657 177.965 175.328 -0.033 0.000 1.087 78 H CA 1.756 57.850 56.048 0.076 0.000 1.319 78 H CB -0.518 29.270 29.762 0.044 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.685 123.370 122.820 -0.224 0.000 1.877 79 A HA -0.219 4.099 4.320 -0.003 0.000 0.216 79 A C 2.314 179.720 177.584 -0.296 0.000 1.186 79 A CA 1.805 53.664 52.037 -0.297 0.000 0.620 79 A CB -0.532 18.329 19.000 -0.233 0.000 0.822 79 A HN 0.540 nan 8.150 nan 0.000 0.443 80 N N -0.432 118.033 118.700 -0.391 0.000 2.084 80 N HA -0.134 4.604 4.740 -0.003 0.000 0.190 80 N C 1.519 176.625 175.510 -0.674 0.000 1.030 80 N CA 1.879 54.507 53.050 -0.703 0.000 0.849 80 N CB -0.707 37.033 38.487 -1.246 0.000 1.012 80 N HN 0.727 nan 8.380 nan 0.000 0.423 81 H N -0.298 118.450 119.070 -0.537 0.000 2.423 81 H HA 0.158 4.712 4.556 -0.003 0.000 0.297 81 H C 2.087 177.042 175.328 -0.622 0.000 1.075 81 H CA 1.285 56.939 56.048 -0.657 0.000 1.342 81 H CB -0.037 29.186 29.762 -0.899 0.000 1.395 81 H HN 0.102 nan 8.280 nan 0.000 0.530 82 S N 0.188 115.807 115.700 -0.134 0.000 2.368 82 S HA -0.132 4.336 4.470 -0.003 0.000 0.225 82 S C 2.139 176.774 174.600 0.059 0.000 1.030 82 S CA 0.995 59.285 58.200 0.150 0.000 0.999 82 S CB -0.297 62.929 63.200 0.044 0.000 0.844 82 S HN 0.338 nan 8.310 nan 0.000 0.459 83 L N 0.099 121.305 121.223 -0.029 0.000 2.093 83 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 83 L C 2.159 179.105 176.870 0.127 0.000 1.085 83 L CA 1.301 56.169 54.840 0.047 0.000 0.755 83 L CB -0.281 41.796 42.059 0.030 0.000 0.904 83 L HN 0.253 nan 8.230 nan 0.000 0.435 84 F N 0.037 119.907 119.950 -0.133 0.000 2.095 84 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 84 F C 1.903 177.734 175.800 0.052 0.000 1.104 84 F CA 1.697 59.642 58.000 -0.092 0.000 1.232 84 F CB -0.757 38.057 39.000 -0.310 0.000 0.987 84 F HN 0.127 nan 8.300 nan 0.000 0.475 85 W N 0.609 122.054 121.300 0.242 0.000 2.338 85 W HA -0.186 4.472 4.660 -0.002 0.000 0.304 85 W C 2.383 178.966 176.519 0.108 0.000 1.212 85 W CA 0.954 58.382 57.345 0.137 0.000 1.264 85 W CB -0.575 28.962 29.460 0.130 0.000 1.142 85 W HN -0.132 nan 8.180 nan 0.000 0.512 86 K N -0.163 120.416 120.400 0.298 0.000 2.283 86 K HA -0.027 4.291 4.320 -0.003 0.000 0.202 86 K C 2.003 178.689 176.600 0.143 0.000 1.048 86 K CA 1.034 57.439 56.287 0.196 0.000 0.948 86 K CB -0.460 32.131 32.500 0.152 0.000 0.742 86 K HN 0.204 nan 8.250 nan 0.000 0.458 87 G N 0.732 109.595 108.800 0.105 0.000 3.233 87 G HA2 0.156 4.114 3.960 -0.003 0.000 0.227 87 G HA3 0.156 4.114 3.960 -0.003 0.000 0.227 87 G C 0.043 174.898 174.900 -0.075 0.000 1.175 87 G CA -0.181 44.937 45.100 0.030 0.000 0.781 87 G HN -0.002 nan 8.290 nan 0.000 0.542 88 L N 0.145 121.342 121.223 -0.042 0.000 2.362 88 L HA 0.694 5.033 4.340 -0.003 0.000 0.275 88 L C -0.304 176.475 176.870 -0.152 0.000 0.998 88 L CA -0.833 53.907 54.840 -0.167 0.000 0.820 88 L CB 2.473 44.422 42.059 -0.182 0.000 1.270 88 L HN -0.072 nan 8.230 nan 0.000 0.415 89 K N 2.811 123.061 120.400 -0.249 0.000 2.622 89 K HA 0.296 4.615 4.320 -0.003 0.000 0.263 89 K C -1.613 174.869 176.600 -0.196 0.000 0.947 89 K CA -0.782 55.381 56.287 -0.206 0.000 0.885 89 K CB 1.982 34.438 32.500 -0.073 0.000 1.362 89 K HN 0.484 nan 8.250 nan 0.000 0.413 90 K N 0.420 120.724 120.400 -0.160 0.000 2.126 90 K HA 0.363 4.682 4.320 -0.003 0.000 0.257 90 K C 0.647 177.218 176.600 -0.048 0.000 1.007 90 K CA 0.639 56.867 56.287 -0.098 0.000 0.928 90 K CB 0.865 33.337 32.500 -0.048 0.000 1.013 90 K HN 0.848 nan 8.250 nan 0.000 0.473 91 G N 0.926 109.713 108.800 -0.021 0.000 2.153 91 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.252 91 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.252 91 G C 0.187 175.101 174.900 0.025 0.000 0.994 91 G CA 0.742 45.845 45.100 0.006 0.000 0.698 91 G HN 0.710 nan 8.290 nan 0.000 0.521 92 T N -1.847 112.734 114.554 0.045 0.000 2.912 92 T HA 0.803 5.152 4.350 -0.003 0.000 0.280 92 T C 0.089 174.889 174.700 0.166 0.000 0.989 92 T CA 0.394 62.557 62.100 0.104 0.000 0.995 92 T CB 2.295 71.243 68.868 0.132 0.000 1.077 92 T HN 1.353 nan 8.240 nan 0.000 0.531 93 T N -0.085 114.552 114.554 0.140 0.000 2.916 93 T HA 0.528 4.877 4.350 -0.003 0.000 0.298 93 T C -0.719 173.894 174.700 -0.145 0.000 1.031 93 T CA -1.005 61.107 62.100 0.019 0.000 0.993 93 T CB 1.296 70.142 68.868 -0.035 0.000 1.045 93 T HN 0.708 nan 8.240 nan 0.000 0.454 94 L N 3.692 124.579 121.223 -0.560 0.000 2.462 94 L HA 0.477 4.815 4.340 -0.003 0.000 0.272 94 L C 0.241 176.864 176.870 -0.411 0.000 1.166 94 L CA 0.989 55.337 54.840 -0.820 0.000 0.880 94 L CB -0.353 40.868 42.059 -1.395 0.000 1.142 94 L HN 1.012 nan 8.230 nan 0.000 0.473 95 Q N 3.799 123.432 119.800 -0.277 0.000 2.832 95 Q HA 0.665 5.003 4.340 -0.003 0.000 0.329 95 Q C 0.188 176.119 176.000 -0.116 0.000 0.816 95 Q CA -0.661 55.039 55.803 -0.171 0.000 0.804 95 Q CB 0.348 29.023 28.738 -0.105 0.000 1.376 95 Q HN 0.977 nan 8.270 nan 0.000 0.503 96 G N 1.071 109.829 108.800 -0.071 0.000 2.574 96 G HA2 -0.381 3.578 3.960 -0.003 0.000 0.282 96 G HA3 -0.381 3.578 3.960 -0.003 0.000 0.282 96 G C -0.030 174.854 174.900 -0.027 0.000 1.257 96 G CA 0.893 45.976 45.100 -0.028 0.000 0.956 96 G HN 0.818 nan 8.290 nan 0.000 0.560 97 D N -0.353 120.071 120.400 0.040 0.000 2.149 97 D HA -0.016 4.622 4.640 -0.003 0.000 0.198 97 D C 2.455 178.741 176.300 -0.025 0.000 0.990 97 D CA 1.444 55.502 54.000 0.098 0.000 0.839 97 D CB -0.093 40.864 40.800 0.262 0.000 0.948 97 D HN 0.373 nan 8.370 nan 0.000 0.460 98 L N 1.073 122.221 121.223 -0.126 0.000 2.017 98 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 98 L C 1.965 178.595 176.870 -0.401 0.000 1.073 98 L CA 1.846 56.410 54.840 -0.459 0.000 0.745 98 L CB -0.508 41.388 42.059 -0.272 0.000 0.894 98 L HN -0.115 nan 8.230 nan 0.000 0.432 99 K N -0.783 119.434 120.400 -0.305 0.000 2.063 99 K HA -0.189 4.130 4.320 -0.003 0.000 0.208 99 K C 1.965 178.434 176.600 -0.217 0.000 1.048 99 K CA 1.428 57.530 56.287 -0.309 0.000 0.928 99 K CB -0.259 32.074 32.500 -0.277 0.000 0.713 99 K HN 0.448 nan 8.250 nan 0.000 0.442 100 A N 1.022 123.749 122.820 -0.155 0.000 1.902 100 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 100 A C 2.343 179.869 177.584 -0.096 0.000 1.181 100 A CA 1.910 53.890 52.037 -0.095 0.000 0.623 100 A CB -0.854 18.119 19.000 -0.044 0.000 0.818 100 A HN 0.500 nan 8.150 nan 0.000 0.443 101 A N -0.128 122.606 122.820 -0.144 0.000 1.933 101 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 101 A C 2.029 179.531 177.584 -0.136 0.000 1.175 101 A CA 1.545 53.500 52.037 -0.137 0.000 0.628 101 A CB -0.468 18.365 19.000 -0.278 0.000 0.814 101 A HN 0.413 nan 8.150 nan 0.000 0.444 102 I N 0.332 120.793 120.570 -0.182 0.000 2.142 102 I HA -0.235 3.933 4.170 -0.003 0.000 0.240 102 I C 2.346 178.501 176.117 0.063 0.000 1.078 102 I CA 1.767 63.031 61.300 -0.060 0.000 1.343 102 I CB -1.712 36.119 38.000 -0.281 0.000 1.046 102 I HN 0.487 nan 8.210 nan 0.000 0.405 103 E N 0.149 120.332 120.200 -0.027 0.000 2.160 103 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 103 E C 2.303 178.906 176.600 0.006 0.000 0.991 103 E CA 0.900 57.302 56.400 0.003 0.000 0.810 103 E CB -0.207 29.469 29.700 -0.040 0.000 0.742 103 E HN 0.398 nan 8.360 nan 0.000 0.466 104 R N 1.013 121.497 120.500 -0.027 0.000 2.066 104 R HA -0.146 4.193 4.340 -0.003 0.000 0.232 104 R C 1.294 177.550 176.300 -0.072 0.000 1.131 104 R CA 1.746 57.824 56.100 -0.038 0.000 0.955 104 R CB 0.084 30.362 30.300 -0.037 0.000 0.851 104 R HN 0.085 nan 8.270 nan 0.000 0.432 105 D N -0.911 119.402 120.400 -0.146 0.000 2.289 105 D HA -0.055 4.583 4.640 -0.003 0.000 0.207 105 D C 0.834 176.839 176.300 -0.492 0.000 0.966 105 D CA 0.861 54.655 54.000 -0.344 0.000 0.868 105 D CB 0.220 40.712 40.800 -0.515 0.000 0.943 105 D HN 0.251 nan 8.370 nan 0.000 0.514 106 F N -0.746 119.225 119.950 0.036 0.000 2.706 106 F HA 0.305 4.831 4.527 -0.002 0.000 0.313 106 F C 1.955 177.784 175.800 0.048 0.000 1.096 106 F CA 0.165 58.211 58.000 0.075 0.000 1.219 106 F CB 0.969 40.058 39.000 0.148 0.000 1.051 106 F HN 0.015 nan 8.300 nan 0.000 0.568 107 G N 0.551 109.436 108.800 0.141 0.000 2.454 107 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.225 107 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.225 107 G C 0.354 175.297 174.900 0.070 0.000 1.138 107 G CA 0.313 45.464 45.100 0.085 0.000 0.667 107 G HN 0.820 nan 8.290 nan 0.000 0.512 108 S N -2.057 113.706 115.700 0.105 0.000 2.611 108 S HA 0.616 5.085 4.470 -0.003 0.000 0.268 108 S C 0.623 175.255 174.600 0.054 0.000 1.156 108 S CA 0.319 58.545 58.200 0.045 0.000 0.817 108 S CB 1.488 64.697 63.200 0.015 0.000 1.122 108 S HN 1.038 nan 8.310 nan 0.000 0.466 109 V N 1.330 121.229 119.914 -0.025 0.000 2.407 109 V HA -0.127 3.992 4.120 -0.003 0.000 0.248 109 V C 2.037 178.097 176.094 -0.056 0.000 1.055 109 V CA 2.268 64.538 62.300 -0.051 0.000 1.049 109 V CB -0.866 30.858 31.823 -0.164 0.000 0.662 109 V HN 0.897 nan 8.190 nan 0.000 0.455 110 D N 0.195 120.546 120.400 -0.082 0.000 2.144 110 D HA -0.134 4.504 4.640 -0.003 0.000 0.199 110 D C 2.028 178.283 176.300 -0.075 0.000 0.984 110 D CA 1.055 54.988 54.000 -0.111 0.000 0.834 110 D CB -0.324 40.427 40.800 -0.082 0.000 0.955 110 D HN 0.413 nan 8.370 nan 0.000 0.465 111 N N 0.483 119.184 118.700 0.002 0.000 2.142 111 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 111 N C 1.761 177.274 175.510 0.005 0.000 1.023 111 N CA 0.366 53.444 53.050 0.045 0.000 0.852 111 N CB -0.503 38.063 38.487 0.132 0.000 0.998 111 N HN 0.203 nan 8.380 nan 0.000 0.424 112 F N 2.610 122.443 119.950 -0.194 0.000 2.069 112 F HA -0.121 4.405 4.527 -0.003 0.000 0.298 112 F C 2.058 177.700 175.800 -0.264 0.000 1.113 112 F CA 1.489 59.174 58.000 -0.525 0.000 1.214 112 F CB -0.356 38.313 39.000 -0.552 0.000 0.978 112 F HN -0.141 nan 8.300 nan 0.000 0.474 113 K N 0.385 120.404 120.400 -0.634 0.000 2.074 113 K HA -0.179 4.140 4.320 -0.003 0.000 0.209 113 K C 2.330 178.828 176.600 -0.171 0.000 1.048 113 K CA 1.402 57.314 56.287 -0.624 0.000 0.926 113 K CB -0.678 31.373 32.500 -0.748 0.000 0.713 113 K HN 0.409 nan 8.250 nan 0.000 0.444 114 A N 1.631 124.367 122.820 -0.139 0.000 1.902 114 A HA -0.182 4.137 4.320 -0.003 0.000 0.217 114 A C 1.993 179.564 177.584 -0.022 0.000 1.181 114 A CA 1.395 53.410 52.037 -0.037 0.000 0.623 114 A CB -0.241 18.745 19.000 -0.024 0.000 0.818 114 A HN 0.164 nan 8.150 nan 0.000 0.443 115 E N -1.054 119.111 120.200 -0.058 0.000 2.072 115 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 115 E C 1.747 178.338 176.600 -0.016 0.000 0.985 115 E CA 0.920 57.314 56.400 -0.009 0.000 0.801 115 E CB -0.447 29.276 29.700 0.038 0.000 0.750 115 E HN 0.670 nan 8.360 nan 0.000 0.452 116 F N 2.168 121.972 119.950 -0.244 0.000 2.102 116 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 116 F C 2.165 177.913 175.800 -0.087 0.000 1.105 116 F CA 1.537 59.436 58.000 -0.168 0.000 1.239 116 F CB 0.051 38.891 39.000 -0.267 0.000 0.991 116 F HN -0.011 nan 8.300 nan 0.000 0.474 117 E N -0.015 120.255 120.200 0.116 0.000 2.110 117 E HA -0.278 4.070 4.350 -0.003 0.000 0.193 117 E C 2.165 178.708 176.600 -0.095 0.000 0.988 117 E CA 1.368 57.779 56.400 0.018 0.000 0.804 117 E CB -0.237 29.539 29.700 0.126 0.000 0.745 117 E HN 0.384 nan 8.360 nan 0.000 0.458 118 K N 0.731 121.092 120.400 -0.065 0.000 2.057 118 K HA -0.127 4.192 4.320 -0.003 0.000 0.207 118 K C 2.124 178.661 176.600 -0.105 0.000 1.049 118 K CA 1.148 57.397 56.287 -0.063 0.000 0.931 118 K CB -0.070 32.416 32.500 -0.023 0.000 0.714 118 K HN 0.075 nan 8.250 nan 0.000 0.440 119 A N 0.932 123.659 122.820 -0.154 0.000 1.898 119 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 119 A C 2.297 179.724 177.584 -0.262 0.000 1.181 119 A CA 1.713 53.643 52.037 -0.179 0.000 0.620 119 A CB -0.717 18.167 19.000 -0.193 0.000 0.819 119 A HN 0.469 nan 8.150 nan 0.000 0.442 120 A N -0.275 122.297 122.820 -0.414 0.000 1.930 120 A HA 0.227 4.546 4.320 -0.003 0.000 0.217 120 A C 2.422 179.844 177.584 -0.270 0.000 1.175 120 A CA 1.886 53.664 52.037 -0.432 0.000 0.627 120 A CB -0.813 17.839 19.000 -0.581 0.000 0.815 120 A HN 1.000 nan 8.150 nan 0.000 0.443 121 A N -0.918 121.778 122.820 -0.206 0.000 2.016 121 A HA 0.083 4.401 4.320 -0.003 0.000 0.217 121 A C 2.227 179.762 177.584 -0.082 0.000 1.162 121 A CA 1.608 53.560 52.037 -0.141 0.000 0.662 121 A CB -0.435 18.500 19.000 -0.108 0.000 0.812 121 A HN 0.408 nan 8.150 nan 0.000 0.450 122 S N -0.566 115.091 115.700 -0.073 0.000 2.527 122 S HA 0.045 4.513 4.470 -0.003 0.000 0.222 122 S C 1.093 175.698 174.600 0.009 0.000 0.985 122 S CA 0.020 58.207 58.200 -0.022 0.000 0.921 122 S CB -0.188 62.998 63.200 -0.024 0.000 0.772 122 S HN 0.532 nan 8.310 nan 0.000 0.529 123 R N 2.105 122.584 120.500 -0.036 0.000 2.402 123 R HA 0.123 4.461 4.340 -0.003 0.000 0.331 123 R C -0.867 175.439 176.300 0.011 0.000 1.040 123 R CA -0.545 55.543 56.100 -0.019 0.000 0.980 123 R CB -1.200 29.051 30.300 -0.082 0.000 0.967 123 R HN 0.070 nan 8.270 nan 0.000 0.440 124 F N 5.369 125.267 119.950 -0.087 0.000 2.438 124 F HA 0.488 5.014 4.527 -0.002 0.000 0.356 124 F C 1.135 176.860 175.800 -0.124 0.000 1.099 124 F CA 1.271 59.217 58.000 -0.091 0.000 1.185 124 F CB 0.646 39.603 39.000 -0.070 0.000 1.115 124 F HN 0.898 nan 8.300 nan 0.000 0.526 125 G N 3.345 111.660 108.800 -0.807 0.000 2.568 125 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.222 125 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.222 125 G C -0.828 173.756 174.900 -0.527 0.000 1.321 125 G CA -0.492 44.210 45.100 -0.663 0.000 0.893 125 G HN 0.845 nan 8.290 nan 0.000 0.569 126 S N 0.406 115.718 115.700 -0.647 0.000 2.565 126 S HA 0.758 5.227 4.470 -0.003 0.000 0.274 126 S C 0.747 174.999 174.600 -0.580 0.000 1.309 126 S CA 0.755 58.364 58.200 -0.985 0.000 1.043 126 S CB 1.185 63.206 63.200 -1.966 0.000 0.939 126 S HN 2.141 nan 8.310 nan 0.000 0.504 127 G N 0.978 109.577 108.800 -0.334 0.000 2.340 127 G HA2 0.462 4.420 3.960 -0.003 0.000 0.299 127 G HA3 0.462 4.420 3.960 -0.003 0.000 0.299 127 G C -2.441 172.569 174.900 0.183 0.000 1.291 127 G CA -0.698 44.437 45.100 0.059 0.000 0.841 127 G HN 0.554 nan 8.290 nan 0.000 0.500 128 W N 0.182 121.423 121.300 -0.100 0.000 3.032 128 W HA 0.709 5.367 4.660 -0.003 0.000 0.335 128 W C -0.742 175.482 176.519 -0.491 0.000 1.154 128 W CA -0.379 56.733 57.345 -0.388 0.000 1.204 128 W CB 2.286 31.453 29.460 -0.489 0.000 1.416 128 W HN 0.967 nan 8.180 nan 0.000 0.521 129 A N 3.396 125.902 122.820 -0.523 0.000 2.330 129 A HA 0.827 5.145 4.320 -0.003 0.000 0.327 129 A C -2.046 175.350 177.584 -0.314 0.000 1.155 129 A CA -0.363 51.406 52.037 -0.447 0.000 0.803 129 A CB 0.831 19.346 19.000 -0.808 0.000 1.208 129 A HN 0.521 nan 8.150 nan 0.000 0.477 130 W N 0.769 122.186 121.300 0.196 0.000 2.962 130 W HA 0.598 5.257 4.660 -0.002 0.000 0.341 130 W C -0.853 175.962 176.519 0.495 0.000 1.155 130 W CA -0.668 56.907 57.345 0.384 0.000 1.165 130 W CB 1.848 31.445 29.460 0.227 0.000 1.435 130 W HN 0.522 nan 8.180 nan 0.000 0.546 131 L N 4.162 125.850 121.223 0.774 0.000 2.294 131 L HA 0.765 5.103 4.340 -0.003 0.000 0.283 131 L C -0.541 176.604 176.870 0.458 0.000 1.015 131 L CA -0.878 54.343 54.840 0.635 0.000 0.831 131 L CB 0.399 42.797 42.059 0.566 0.000 1.217 131 L HN 0.342 nan 8.230 nan 0.000 0.420 132 V N 2.884 123.028 119.914 0.384 0.000 3.019 132 V HA 0.688 4.806 4.120 -0.003 0.000 0.317 132 V C -1.018 175.237 176.094 0.269 0.000 1.094 132 V CA -0.987 61.468 62.300 0.258 0.000 1.000 132 V CB 1.947 33.865 31.823 0.159 0.000 1.060 132 V HN 0.711 nan 8.190 nan 0.000 0.443 133 L N 2.371 123.756 121.223 0.270 0.000 2.294 133 L HA 0.636 4.975 4.340 -0.003 0.000 0.283 133 L C -0.295 176.696 176.870 0.201 0.000 1.015 133 L CA -0.315 54.692 54.840 0.278 0.000 0.831 133 L CB 0.825 43.110 42.059 0.376 0.000 1.217 133 L HN 0.942 nan 8.230 nan 0.000 0.420 134 K N 4.020 124.508 120.400 0.147 0.000 2.358 134 K HA 0.591 4.910 4.320 -0.003 0.000 0.260 134 K C 0.533 177.177 176.600 0.072 0.000 0.956 134 K CA -0.167 56.179 56.287 0.099 0.000 0.834 134 K CB 1.171 33.720 32.500 0.082 0.000 1.102 134 K HN 0.838 nan 8.250 nan 0.000 0.431 135 G N 4.901 113.731 108.800 0.051 0.000 2.395 135 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.292 135 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.292 135 G C 0.002 174.923 174.900 0.035 0.000 0.953 135 G CA 0.823 45.941 45.100 0.031 0.000 1.207 135 G HN 1.073 nan 8.290 nan 0.000 0.503 136 D N -2.202 118.226 120.400 0.047 0.000 2.946 136 D HA -0.159 4.480 4.640 -0.003 0.000 0.202 136 D C 0.772 177.127 176.300 0.090 0.000 1.068 136 D CA 2.109 56.144 54.000 0.059 0.000 1.011 136 D CB -0.783 40.034 40.800 0.028 0.000 1.105 136 D HN 0.778 nan 8.370 nan 0.000 0.425 137 K N 0.173 120.621 120.400 0.080 0.000 2.259 137 K HA 0.640 4.958 4.320 -0.003 0.000 0.252 137 K C 0.215 176.867 176.600 0.086 0.000 0.936 137 K CA -0.719 55.599 56.287 0.053 0.000 0.810 137 K CB 2.203 34.705 32.500 0.004 0.000 1.143 137 K HN -0.081 nan 8.250 nan 0.000 0.427 138 L N 1.875 123.127 121.223 0.048 0.000 2.375 138 L HA 0.610 4.948 4.340 -0.003 0.000 0.271 138 L C -0.108 176.835 176.870 0.123 0.000 1.107 138 L CA -0.321 54.598 54.840 0.132 0.000 0.806 138 L CB 1.376 43.526 42.059 0.152 0.000 1.146 138 L HN 0.774 nan 8.230 nan 0.000 0.447 139 A N 2.436 125.452 122.820 0.328 0.000 2.606 139 A HA 0.749 5.067 4.320 -0.003 0.000 0.293 139 A C -1.430 176.473 177.584 0.532 0.000 1.082 139 A CA -0.477 51.800 52.037 0.399 0.000 0.685 139 A CB 1.805 20.940 19.000 0.226 0.000 1.284 139 A HN 0.307 nan 8.150 nan 0.000 0.408 140 V N 1.469 121.703 119.914 0.533 0.000 2.398 140 V HA 0.669 4.788 4.120 -0.003 0.000 0.286 140 V C -0.024 176.251 176.094 0.303 0.000 1.026 140 V CA -0.116 62.459 62.300 0.458 0.000 0.868 140 V CB 1.100 33.169 31.823 0.410 0.000 0.982 140 V HN 1.379 nan 8.190 nan 0.000 0.443 141 V N 2.069 122.162 119.914 0.299 0.000 3.181 141 V HA 1.021 5.139 4.120 -0.003 0.000 0.308 141 V C -0.468 175.792 176.094 0.278 0.000 1.214 141 V CA -0.654 61.788 62.300 0.236 0.000 1.053 141 V CB 2.188 34.137 31.823 0.210 0.000 1.069 141 V HN 0.913 nan 8.190 nan 0.000 0.441 142 S N 0.207 116.044 115.700 0.229 0.000 2.569 142 S HA 0.942 5.410 4.470 -0.003 0.000 0.280 142 S C -0.451 174.306 174.600 0.263 0.000 1.111 142 S CA -0.036 58.307 58.200 0.239 0.000 0.887 142 S CB 1.909 65.144 63.200 0.057 0.000 1.095 142 S HN 2.011 nan 8.310 nan 0.000 0.476 143 T N -1.061 113.692 114.554 0.331 0.000 2.906 143 T HA 0.866 5.215 4.350 -0.003 0.000 0.295 143 T C -0.060 174.762 174.700 0.203 0.000 1.075 143 T CA -0.751 61.508 62.100 0.265 0.000 1.005 143 T CB 1.262 70.336 68.868 0.344 0.000 1.136 143 T HN 1.325 nan 8.240 nan 0.000 0.498 144 A N 1.992 124.895 122.820 0.138 0.000 2.302 144 A HA 0.697 5.015 4.320 -0.003 0.000 0.285 144 A C 0.932 178.602 177.584 0.143 0.000 1.105 144 A CA -0.534 51.555 52.037 0.086 0.000 0.816 144 A CB -0.474 18.551 19.000 0.042 0.000 1.067 144 A HN 1.032 nan 8.150 nan 0.000 0.489 145 N N -0.719 118.036 118.700 0.092 0.000 1.150 145 N HA -0.246 4.492 4.740 -0.003 0.000 0.130 145 N C 0.278 176.153 175.510 0.609 0.000 0.650 145 N CA 2.104 55.331 53.050 0.296 0.000 0.910 145 N CB -0.887 37.723 38.487 0.206 0.000 1.255 145 N HN 0.629 nan 8.380 nan 0.000 0.537 146 L N 1.141 122.599 121.223 0.392 0.000 3.062 146 L HA 0.253 4.592 4.340 -0.003 0.000 0.255 146 L C -0.214 176.690 176.870 0.056 0.000 1.274 146 L CA -0.379 54.566 54.840 0.175 0.000 1.047 146 L CB 0.055 42.083 42.059 -0.051 0.000 1.402 146 L HN 0.235 nan 8.230 nan 0.000 0.550 147 D N 0.304 120.768 120.400 0.108 0.000 2.371 147 D HA 0.217 4.855 4.640 -0.003 0.000 0.242 147 D C 0.216 176.516 176.300 -0.000 0.000 1.218 147 D CA 0.374 54.396 54.000 0.037 0.000 0.945 147 D CB 1.453 42.285 40.800 0.054 0.000 1.137 147 D HN -0.005 nan 8.370 nan 0.000 0.464 148 S N -0.857 114.769 115.700 -0.123 0.000 2.549 148 S HA 0.452 4.920 4.470 -0.003 0.000 0.280 148 S C -2.306 172.064 174.600 -0.383 0.000 1.109 148 S CA -1.516 56.477 58.200 -0.344 0.000 0.905 148 S CB 1.806 64.782 63.200 -0.374 0.000 1.081 148 S HN -0.047 nan 8.310 nan 0.000 0.477 149 P HA 0.027 nan 4.420 nan 0.000 0.221 149 P C 1.178 178.319 177.300 -0.265 0.000 1.145 149 P CA 0.816 63.668 63.100 -0.412 0.000 0.795 149 P CB 0.035 31.410 31.700 -0.541 0.000 0.775 150 L N -2.062 118.984 121.223 -0.294 0.000 2.362 150 L HA -0.058 4.281 4.340 -0.003 0.000 0.219 150 L C 2.164 178.969 176.870 -0.108 0.000 1.134 150 L CA 1.049 55.791 54.840 -0.162 0.000 0.807 150 L CB -0.690 41.274 42.059 -0.159 0.000 0.927 150 L HN 0.047 nan 8.230 nan 0.000 0.447 151 M N -0.800 118.727 119.600 -0.122 0.000 2.492 151 M HA 0.146 4.625 4.480 -0.003 0.000 0.262 151 M C 0.927 177.195 176.300 -0.053 0.000 1.090 151 M CA 0.614 55.868 55.300 -0.076 0.000 1.110 151 M CB -0.024 32.532 32.600 -0.073 0.000 1.407 151 M HN 0.303 nan 8.290 nan 0.000 0.470 152 G N 0.503 109.268 108.800 -0.059 0.000 2.587 152 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.686 152 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.686 152 G C -0.127 174.754 174.900 -0.030 0.000 1.236 152 G CA -0.303 44.775 45.100 -0.036 0.000 0.820 152 G HN 0.354 nan 8.290 nan 0.000 0.645 153 E N 0.082 120.272 120.200 -0.017 0.000 2.106 153 E HA -0.029 4.320 4.350 -0.003 0.000 0.192 153 E C 2.819 179.417 176.600 -0.004 0.000 0.984 153 E CA 1.833 58.228 56.400 -0.008 0.000 0.806 153 E CB -0.185 29.516 29.700 0.000 0.000 0.750 153 E HN 0.993 nan 8.360 nan 0.000 0.458 154 A N 0.847 123.665 122.820 -0.004 0.000 1.908 154 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 154 A C 2.079 179.662 177.584 -0.002 0.000 1.181 154 A CA 1.404 53.440 52.037 -0.001 0.000 0.627 154 A CB -0.450 18.549 19.000 -0.002 0.000 0.818 154 A HN 0.301 nan 8.150 nan 0.000 0.445 155 I N -0.535 120.031 120.570 -0.007 0.000 2.385 155 I HA -0.112 4.056 4.170 -0.003 0.000 0.244 155 I C 2.630 178.745 176.117 -0.003 0.000 1.089 155 I CA 1.438 62.734 61.300 -0.007 0.000 1.410 155 I CB -0.162 37.829 38.000 -0.015 0.000 1.117 155 I HN 0.470 nan 8.210 nan 0.000 0.429 156 S N 0.059 115.752 115.700 -0.011 0.000 2.524 156 S HA 0.196 4.664 4.470 -0.003 0.000 0.216 156 S C 1.657 176.264 174.600 0.011 0.000 0.987 156 S CA 0.460 58.658 58.200 -0.003 0.000 0.909 156 S CB 0.573 63.753 63.200 -0.033 0.000 0.781 156 S HN 0.607 nan 8.310 nan 0.000 0.521 157 G N 0.480 109.285 108.800 0.007 0.000 2.162 157 G HA2 0.037 3.995 3.960 -0.003 0.000 0.260 157 G HA3 0.037 3.995 3.960 -0.003 0.000 0.260 157 G C 0.160 175.072 174.900 0.020 0.000 0.976 157 G CA 0.001 45.112 45.100 0.018 0.000 0.655 157 G HN 1.531 nan 8.290 nan 0.000 0.533 158 A N -1.291 121.530 122.820 0.001 0.000 2.609 158 A HA 1.069 5.387 4.320 -0.003 0.000 0.291 158 A C -0.098 177.462 177.584 -0.040 0.000 1.096 158 A CA 0.616 52.650 52.037 -0.005 0.000 0.684 158 A CB 1.413 20.413 19.000 0.000 0.000 1.282 158 A HN 2.058 nan 8.150 nan 0.000 0.412 159 S N -0.907 114.774 115.700 -0.033 0.000 2.625 159 S HA 0.966 5.434 4.470 -0.003 0.000 0.271 159 S C -0.169 174.418 174.600 -0.023 0.000 1.161 159 S CA 0.075 58.250 58.200 -0.041 0.000 0.820 159 S CB 1.055 64.248 63.200 -0.012 0.000 1.137 159 S HN 2.888 nan 8.310 nan 0.000 0.470 160 G N -0.016 108.779 108.800 -0.008 0.000 2.406 160 G HA2 0.297 4.255 3.960 -0.003 0.000 0.680 160 G HA3 0.297 4.255 3.960 -0.003 0.000 0.680 160 G C -1.412 173.526 174.900 0.064 0.000 1.338 160 G CA -0.734 44.396 45.100 0.051 0.000 0.941 160 G HN 1.490 nan 8.290 nan 0.000 0.633 161 F N 2.514 122.455 119.950 -0.016 0.000 2.424 161 F HA 0.637 5.162 4.527 -0.002 0.000 0.356 161 F C -1.900 173.913 175.800 0.023 0.000 1.110 161 F CA -2.580 55.411 58.000 -0.016 0.000 1.161 161 F CB 1.524 40.535 39.000 0.018 0.000 1.115 161 F HN 0.235 nan 8.300 nan 0.000 0.507 162 P HA 0.053 nan 4.420 nan 0.000 0.271 162 P C 0.457 177.519 177.300 -0.397 0.000 1.233 162 P CA 0.097 62.975 63.100 -0.369 0.000 0.764 162 P CB 0.632 32.095 31.700 -0.395 0.000 0.825 163 I N 2.997 123.569 120.570 0.004 0.000 2.628 163 I HA 0.136 4.304 4.170 -0.003 0.000 0.255 163 I C 1.047 177.260 176.117 0.161 0.000 1.119 163 I CA 1.373 62.737 61.300 0.108 0.000 1.448 163 I CB -0.642 37.505 38.000 0.244 0.000 1.133 163 I HN 0.380 nan 8.210 nan 0.000 0.438 164 M N -1.253 118.508 119.600 0.268 0.000 2.603 164 M HA 0.730 5.208 4.480 -0.003 0.000 0.275 164 M C -0.777 175.787 176.300 0.440 0.000 1.226 164 M CA -0.430 55.041 55.300 0.286 0.000 0.870 164 M CB 1.933 34.625 32.600 0.154 0.000 1.716 164 M HN -0.101 nan 8.290 nan 0.000 0.482 165 G N 0.624 109.656 108.800 0.386 0.000 2.692 165 G HA2 0.731 4.689 3.960 -0.003 0.000 0.291 165 G HA3 0.731 4.689 3.960 -0.003 0.000 0.291 165 G C -2.756 172.176 174.900 0.055 0.000 1.423 165 G CA -0.871 44.378 45.100 0.248 0.000 0.843 165 G HN 1.061 nan 8.290 nan 0.000 0.486 166 L N 0.725 121.642 121.223 -0.511 0.000 2.381 166 L HA 0.625 4.964 4.340 -0.003 0.000 0.274 166 L C -1.016 174.763 176.870 -1.819 0.000 0.988 166 L CA -0.812 53.412 54.840 -1.027 0.000 0.824 166 L CB 2.028 43.450 42.059 -1.062 0.000 1.263 166 L HN 0.491 nan 8.230 nan 0.000 0.410 167 D N 3.242 122.336 120.400 -2.176 0.000 2.343 167 D HA 0.205 4.843 4.640 -0.003 0.000 0.255 167 D C 0.538 176.304 176.300 -0.890 0.000 1.187 167 D CA 0.098 52.748 54.000 -2.250 0.000 0.875 167 D CB 1.265 40.729 40.800 -2.227 0.000 1.136 167 D HN 0.404 nan 8.370 nan 0.000 0.469 168 V N 1.535 121.114 119.914 -0.559 0.000 3.121 168 V HA 0.388 4.506 4.120 -0.003 0.000 0.344 168 V C 0.164 176.216 176.094 -0.070 0.000 1.390 168 V CA -1.023 61.158 62.300 -0.197 0.000 1.177 168 V CB -1.122 30.566 31.823 -0.224 0.000 1.163 168 V HN 0.269 nan 8.190 nan 0.000 0.484 169 W N 1.567 122.577 121.300 -0.483 0.000 2.158 169 W HA 0.351 5.009 4.660 -0.003 0.000 0.339 169 W C 1.588 177.663 176.519 -0.741 0.000 1.294 169 W CA 0.024 57.015 57.345 -0.590 0.000 1.231 169 W CB 0.481 29.395 29.460 -0.911 0.000 1.143 169 W HN 0.259 nan 8.180 nan 0.000 0.571 170 E N 0.394 120.265 120.200 -0.549 0.000 2.153 170 E HA -0.272 4.077 4.350 -0.003 0.000 0.194 170 E C 1.931 178.071 176.600 -0.766 0.000 0.988 170 E CA 1.537 57.392 56.400 -0.907 0.000 0.811 170 E CB -0.273 29.051 29.700 -0.627 0.000 0.746 170 E HN 0.638 nan 8.360 nan 0.000 0.466 171 H N -0.603 118.228 119.070 -0.399 0.000 2.518 171 H HA 0.113 4.667 4.556 -0.003 0.000 0.289 171 H C 1.760 176.788 175.328 -0.499 0.000 1.051 171 H CA 0.775 56.592 56.048 -0.386 0.000 1.280 171 H CB 0.008 29.495 29.762 -0.457 0.000 1.380 171 H HN 0.117 nan 8.280 nan 0.000 0.566 172 A N 0.951 123.459 122.820 -0.521 0.000 2.119 172 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 172 A C 1.381 178.683 177.584 -0.470 0.000 1.152 172 A CA 0.811 52.574 52.037 -0.457 0.000 0.708 172 A CB -0.509 18.246 19.000 -0.409 0.000 0.805 172 A HN 0.753 nan 8.150 nan 0.000 0.460 173 Y N -7.327 112.642 120.300 -0.551 0.000 2.648 173 Y HA 0.385 4.933 4.550 -0.002 0.000 0.270 173 Y C 1.319 177.186 175.900 -0.056 0.000 1.043 173 Y CA -0.781 57.036 58.100 -0.473 0.000 1.238 173 Y CB -0.332 37.408 38.460 -1.200 0.000 1.385 173 Y HN 0.003 nan 8.280 nan 0.000 0.569 174 Y N 1.605 121.678 120.300 -0.380 0.000 2.224 174 Y HA -0.108 4.440 4.550 -0.004 0.000 0.289 174 Y C 2.037 177.913 175.900 -0.039 0.000 1.146 174 Y CA 1.942 59.931 58.100 -0.186 0.000 1.182 174 Y CB -0.088 38.204 38.460 -0.280 0.000 0.983 174 Y HN 0.230 nan 8.280 nan 0.000 0.524 175 L N -0.213 121.037 121.223 0.045 0.000 2.083 175 L HA -0.250 4.089 4.340 -0.003 0.000 0.209 175 L C 2.445 179.268 176.870 -0.079 0.000 1.083 175 L CA 1.973 56.815 54.840 0.005 0.000 0.752 175 L CB -0.402 41.672 42.059 0.025 0.000 0.899 175 L HN 0.131 nan 8.230 nan 0.000 0.433 176 K N -0.436 119.899 120.400 -0.108 0.000 2.244 176 K HA -0.007 4.312 4.320 -0.003 0.000 0.200 176 K C 1.557 177.869 176.600 -0.480 0.000 1.052 176 K CA 0.694 56.781 56.287 -0.333 0.000 0.980 176 K CB 0.231 32.427 32.500 -0.506 0.000 0.838 176 K HN 0.121 nan 8.250 nan 0.000 0.481 177 F N 1.254 121.172 119.950 -0.054 0.000 2.704 177 F HA 0.235 4.761 4.527 -0.002 0.000 0.304 177 F C 0.604 176.292 175.800 -0.186 0.000 1.094 177 F CA -0.609 57.358 58.000 -0.055 0.000 1.275 177 F CB 0.280 39.295 39.000 0.025 0.000 1.073 177 F HN -0.043 nan 8.300 nan 0.000 0.586 178 Q N 0.975 120.585 119.800 -0.316 0.000 1.932 178 Q HA -0.361 3.977 4.340 -0.003 0.000 0.407 178 Q C 1.543 177.201 176.000 -0.569 0.000 0.787 178 Q CA 2.029 57.206 55.803 -1.044 0.000 0.852 178 Q CB -1.281 27.095 28.738 -0.602 0.000 3.472 178 Q HN 0.458 nan 8.270 nan 0.000 0.793 179 N N 0.891 119.460 118.700 -0.218 0.000 2.512 179 N HA -0.111 4.628 4.740 -0.003 0.000 0.183 179 N C -0.098 175.471 175.510 0.098 0.000 1.073 179 N CA 0.857 53.982 53.050 0.124 0.000 0.911 179 N CB -0.072 38.484 38.487 0.115 0.000 0.964 179 N HN 0.335 nan 8.380 nan 0.000 0.447 180 R N 1.589 122.121 120.500 0.055 0.000 4.154 180 R HA 0.134 4.473 4.340 -0.003 0.000 0.186 180 R C 1.384 177.611 176.300 -0.122 0.000 1.750 180 R CA -0.201 55.912 56.100 0.021 0.000 1.431 180 R CB 0.001 30.357 30.300 0.094 0.000 1.383 180 R HN 0.268 nan 8.270 nan 0.000 0.788 181 R N 1.590 121.925 120.500 -0.275 0.000 2.105 181 R HA -0.103 4.235 4.340 -0.003 0.000 0.239 181 R C -0.872 175.197 176.300 -0.385 0.000 1.135 181 R CA 1.305 57.021 56.100 -0.640 0.000 0.967 181 R CB -0.485 29.460 30.300 -0.591 0.000 0.861 181 R HN 0.243 nan 8.270 nan 0.000 0.442 182 P HA -0.111 nan 4.420 nan 0.000 0.216 182 P C 0.282 177.504 177.300 -0.130 0.000 1.150 182 P CA 1.313 64.327 63.100 -0.145 0.000 0.837 182 P CB -0.019 31.638 31.700 -0.071 0.000 0.786 183 D N -1.944 118.395 120.400 -0.102 0.000 2.144 183 D HA -0.180 4.459 4.640 -0.003 0.000 0.200 183 D C 1.829 177.986 176.300 -0.238 0.000 0.978 183 D CA 1.066 55.052 54.000 -0.023 0.000 0.833 183 D CB -0.996 39.919 40.800 0.193 0.000 0.961 183 D HN 0.211 nan 8.370 nan 0.000 0.470 184 Y N 1.754 121.545 120.300 -0.849 0.000 2.145 184 Y HA -0.186 4.363 4.550 -0.002 0.000 0.286 184 Y C 2.003 177.598 175.900 -0.509 0.000 1.145 184 Y CA 1.121 58.475 58.100 -1.244 0.000 1.148 184 Y CB -0.305 37.340 38.460 -1.358 0.000 0.981 184 Y HN -0.153 nan 8.280 nan 0.000 0.507 185 I N 0.825 121.068 120.570 -0.546 0.000 2.208 185 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 185 I C 2.191 178.085 176.117 -0.372 0.000 1.097 185 I CA 1.655 62.645 61.300 -0.515 0.000 1.363 185 I CB -1.246 36.562 38.000 -0.320 0.000 1.051 185 I HN 0.302 nan 8.210 nan 0.000 0.413 186 K N 0.342 120.645 120.400 -0.162 0.000 2.097 186 K HA -0.137 4.182 4.320 -0.003 0.000 0.205 186 K C 1.971 178.580 176.600 0.016 0.000 1.050 186 K CA 0.820 57.128 56.287 0.035 0.000 0.938 186 K CB -0.024 32.540 32.500 0.107 0.000 0.718 186 K HN 0.240 nan 8.250 nan 0.000 0.442 187 E N 0.394 120.593 120.200 -0.000 0.000 2.153 187 E HA -0.177 4.172 4.350 -0.003 0.000 0.194 187 E C 1.732 178.272 176.600 -0.101 0.000 0.988 187 E CA 0.722 57.167 56.400 0.075 0.000 0.811 187 E CB -0.183 29.737 29.700 0.368 0.000 0.746 187 E HN 0.242 nan 8.360 nan 0.000 0.466 188 F N 0.288 120.019 119.950 -0.364 0.000 2.154 188 F HA -0.217 4.308 4.527 -0.003 0.000 0.301 188 F C 1.731 177.208 175.800 -0.539 0.000 1.087 188 F CA 1.372 59.045 58.000 -0.544 0.000 1.274 188 F CB -0.660 37.910 39.000 -0.718 0.000 1.009 188 F HN 0.027 nan 8.300 nan 0.000 0.485 189 W N 0.596 121.661 121.300 -0.390 0.000 2.421 189 W HA -0.188 4.471 4.660 -0.002 0.000 0.270 189 W C 1.929 178.184 176.519 -0.441 0.000 1.233 189 W CA 0.600 57.684 57.345 -0.435 0.000 1.226 189 W CB -0.458 28.896 29.460 -0.176 0.000 1.121 189 W HN -0.017 nan 8.180 nan 0.000 0.579 190 N N -0.041 118.462 118.700 -0.328 0.000 2.463 190 N HA -0.058 4.680 4.740 -0.003 0.000 0.181 190 N C 1.374 176.578 175.510 -0.509 0.000 1.078 190 N CA 1.460 54.220 53.050 -0.484 0.000 0.902 190 N CB 0.179 38.033 38.487 -1.055 0.000 0.970 190 N HN 0.236 nan 8.380 nan 0.000 0.451 191 V N -3.062 116.480 119.914 -0.619 0.000 3.432 191 V HA 0.293 4.412 4.120 -0.003 0.000 0.298 191 V C 0.676 176.374 176.094 -0.660 0.000 1.464 191 V CA -0.423 61.522 62.300 -0.591 0.000 1.046 191 V CB 0.066 31.448 31.823 -0.734 0.000 0.887 191 V HN -0.154 nan 8.190 nan 0.000 0.441 192 V N 3.385 122.751 119.914 -0.914 0.000 2.529 192 V HA 0.311 4.430 4.120 -0.003 0.000 0.292 192 V C 0.476 176.091 176.094 -0.798 0.000 1.028 192 V CA 0.208 61.873 62.300 -1.058 0.000 1.074 192 V CB 0.737 31.619 31.823 -1.569 0.000 0.958 192 V HN 0.662 nan 8.190 nan 0.000 0.481 193 N N 6.665 125.057 118.700 -0.514 0.000 2.466 193 N HA 0.100 4.838 4.740 -0.003 0.000 0.263 193 N C 0.517 175.891 175.510 -0.228 0.000 1.178 193 N CA 0.133 53.016 53.050 -0.277 0.000 0.983 193 N CB -0.002 38.416 38.487 -0.114 0.000 1.331 193 N HN 0.830 nan 8.380 nan 0.000 0.500 194 W N 1.590 122.861 121.300 -0.049 0.000 2.425 194 W HA -0.072 4.587 4.660 -0.002 0.000 0.277 194 W C 1.435 177.955 176.519 0.002 0.000 1.231 194 W CA -0.160 57.167 57.345 -0.029 0.000 1.248 194 W CB 0.361 29.792 29.460 -0.050 0.000 1.117 194 W HN 0.425 nan 8.180 nan 0.000 0.568 195 D N 0.142 120.664 120.400 0.204 0.000 2.117 195 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 195 D C 1.824 178.208 176.300 0.140 0.000 0.982 195 D CA 1.539 55.629 54.000 0.150 0.000 0.828 195 D CB -0.511 40.351 40.800 0.104 0.000 0.967 195 D HN 0.142 nan 8.370 nan 0.000 0.464 196 E N 0.946 121.213 120.200 0.112 0.000 2.106 196 E HA -0.054 4.294 4.350 -0.003 0.000 0.192 196 E C 1.881 178.569 176.600 0.147 0.000 0.984 196 E CA 1.246 57.714 56.400 0.113 0.000 0.806 196 E CB -0.290 29.461 29.700 0.084 0.000 0.750 196 E HN 0.147 nan 8.360 nan 0.000 0.458 197 A N 0.801 123.713 122.820 0.153 0.000 1.902 197 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 197 A C 2.443 180.190 177.584 0.271 0.000 1.181 197 A CA 2.117 54.278 52.037 0.207 0.000 0.623 197 A CB -1.043 18.100 19.000 0.239 0.000 0.818 197 A HN 0.379 nan 8.150 nan 0.000 0.443 198 A N -0.124 122.852 122.820 0.260 0.000 1.902 198 A HA 0.154 4.473 4.320 -0.003 0.000 0.217 198 A C 2.527 180.271 177.584 0.268 0.000 1.181 198 A CA 2.152 54.345 52.037 0.261 0.000 0.623 198 A CB -1.082 18.033 19.000 0.192 0.000 0.818 198 A HN 1.083 nan 8.150 nan 0.000 0.443 199 A N -0.095 122.848 122.820 0.205 0.000 1.883 199 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 199 A C 2.254 179.961 177.584 0.204 0.000 1.186 199 A CA 1.683 53.823 52.037 0.172 0.000 0.624 199 A CB -0.497 18.586 19.000 0.138 0.000 0.822 199 A HN 0.564 nan 8.150 nan 0.000 0.444 200 R N -2.140 118.515 120.500 0.258 0.000 2.092 200 R HA -0.080 4.258 4.340 -0.003 0.000 0.231 200 R C 1.984 178.542 176.300 0.430 0.000 1.119 200 R CA 1.439 57.752 56.100 0.356 0.000 0.970 200 R CB -0.454 30.037 30.300 0.319 0.000 0.864 200 R HN 0.595 nan 8.270 nan 0.000 0.440 201 F N 1.507 121.595 119.950 0.230 0.000 2.186 201 F HA -0.085 4.441 4.527 -0.003 0.000 0.299 201 F C 2.178 178.051 175.800 0.123 0.000 1.090 201 F CA 1.076 59.191 58.000 0.193 0.000 1.307 201 F CB -0.311 38.776 39.000 0.146 0.000 1.019 201 F HN -0.042 nan 8.300 nan 0.000 0.489 202 A N 0.439 123.279 122.820 0.034 0.000 1.873 202 A HA 0.003 4.321 4.320 -0.003 0.000 0.215 202 A C 2.451 179.959 177.584 -0.125 0.000 1.186 202 A CA 1.714 53.692 52.037 -0.097 0.000 0.616 202 A CB -1.556 17.463 19.000 0.031 0.000 0.823 202 A HN 0.469 nan 8.150 nan 0.000 0.442 203 A N -1.489 121.308 122.820 -0.039 0.000 1.877 203 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 203 A C 1.559 179.021 177.584 -0.203 0.000 1.186 203 A CA 2.136 54.126 52.037 -0.078 0.000 0.620 203 A CB -0.381 18.616 19.000 -0.003 0.000 0.822 203 A HN 0.554 nan 8.150 nan 0.000 0.443 204 K N -3.347 116.901 120.400 -0.253 0.000 3.606 204 K HA -0.209 4.109 4.320 -0.003 0.000 0.289 204 K C -0.126 175.923 176.600 -0.919 0.000 1.221 204 K CA 1.884 57.910 56.287 -0.434 0.000 1.028 204 K CB -0.971 31.343 32.500 -0.310 0.000 1.299 204 K HN 0.484 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.885 120.400 -0.858 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.799 56.287 -0.814 0.000 0.838 205 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543