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_B 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 0.000 174.537 174.600 -0.105 0.000 1.055 1 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 2 Y N 1.295 121.601 120.300 0.009 0.000 2.299 2 Y HA 0.622 5.173 4.550 0.001 0.000 0.326 2 Y C 1.185 177.056 175.900 -0.048 0.000 1.164 2 Y CA -0.519 57.580 58.100 -0.003 0.000 1.234 2 Y CB 1.148 39.534 38.460 -0.122 0.000 1.219 2 Y HN 0.747 nan 8.280 nan 0.000 0.497 3 T N 4.281 118.946 114.554 0.184 0.000 2.824 3 T HA 0.321 4.671 4.350 0.001 0.000 0.280 3 T C -0.686 174.052 174.700 0.063 0.000 0.995 3 T CA -0.694 61.459 62.100 0.088 0.000 1.009 3 T CB 0.893 69.819 68.868 0.097 0.000 0.955 3 T HN 0.423 nan 8.240 nan 0.000 0.452 4 L N 7.193 128.400 121.223 -0.026 0.000 2.433 4 L HA 0.330 4.670 4.340 0.001 0.000 0.275 4 L C -1.896 174.999 176.870 0.041 0.000 1.128 4 L CA -1.279 53.504 54.840 -0.096 0.000 0.875 4 L CB -0.063 41.873 42.059 -0.204 0.000 1.171 4 L HN 0.366 nan 8.230 nan 0.000 0.463 5 P HA 0.171 nan 4.420 nan 0.000 0.271 5 P C -0.945 176.465 177.300 0.184 0.000 1.218 5 P CA -0.422 62.790 63.100 0.187 0.000 0.780 5 P CB 0.900 32.765 31.700 0.275 0.000 0.901 6 S N 2.280 118.016 115.700 0.060 0.000 2.632 6 S HA 0.387 4.857 4.470 0.001 0.000 0.271 6 S C 0.484 174.924 174.600 -0.266 0.000 1.260 6 S CA -0.898 57.267 58.200 -0.059 0.000 1.010 6 S CB 0.320 63.478 63.200 -0.070 0.000 0.965 6 S HN 0.334 nan 8.310 nan 0.000 0.534 7 L N 1.998 122.869 121.223 -0.588 0.000 2.417 7 L HA 0.308 4.649 4.340 0.001 0.000 0.268 7 L C -1.162 175.307 176.870 -0.669 0.000 1.158 7 L CA -1.693 52.675 54.840 -0.786 0.000 0.819 7 L CB 0.376 41.787 42.059 -1.080 0.000 1.112 7 L HN 0.631 nan 8.230 nan 0.000 0.458 8 P HA 0.051 nan 4.420 nan 0.000 0.255 8 P C -1.239 175.811 177.300 -0.418 0.000 1.357 8 P CA 0.444 63.256 63.100 -0.480 0.000 0.839 8 P CB -0.037 31.496 31.700 -0.277 0.000 1.356 9 Y N -3.547 116.658 120.300 -0.158 0.000 2.750 9 Y HA 0.672 5.224 4.550 0.002 0.000 0.335 9 Y C -0.660 175.095 175.900 -0.241 0.000 1.252 9 Y CA -2.591 55.421 58.100 -0.147 0.000 1.064 9 Y CB -0.103 38.302 38.460 -0.093 0.000 1.321 9 Y HN -0.072 nan 8.280 nan 0.000 0.451 10 A N 0.101 122.967 122.820 0.077 0.000 2.366 10 A HA 0.353 4.673 4.320 0.001 0.000 0.249 10 A C -0.134 177.453 177.584 0.006 0.000 1.084 10 A CA -0.282 51.722 52.037 -0.055 0.000 0.794 10 A CB -0.273 18.732 19.000 0.008 0.000 1.034 10 A HN 0.810 nan 8.150 nan 0.000 0.491 11 Y N 0.195 120.550 120.300 0.092 0.000 2.483 11 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 11 Y C 1.561 177.519 175.900 0.096 0.000 1.143 11 Y CA 1.878 60.036 58.100 0.097 0.000 1.289 11 Y CB -0.113 38.384 38.460 0.061 0.000 0.983 11 Y HN 0.763 nan 8.280 nan 0.000 0.556 12 D N -1.822 118.690 120.400 0.187 0.000 2.395 12 D HA 0.178 4.818 4.640 0.001 0.000 0.213 12 D C 1.643 177.973 176.300 0.050 0.000 1.110 12 D CA 0.545 54.616 54.000 0.119 0.000 0.835 12 D CB -0.472 40.383 40.800 0.093 0.000 0.965 12 D HN 0.119 nan 8.370 nan 0.000 0.505 13 A N 0.382 123.212 122.820 0.017 0.000 2.172 13 A HA 0.063 4.383 4.320 0.001 0.000 0.216 13 A C 1.923 179.425 177.584 -0.136 0.000 1.154 13 A CA 0.575 52.572 52.037 -0.067 0.000 0.701 13 A CB -0.502 18.445 19.000 -0.088 0.000 0.789 13 A HN 0.353 nan 8.150 nan 0.000 0.465 14 L N -0.475 120.683 121.223 -0.108 0.000 2.640 14 L HA 0.127 4.468 4.340 0.001 0.000 0.230 14 L C 0.192 177.073 176.870 0.017 0.000 1.123 14 L CA -0.357 54.432 54.840 -0.084 0.000 0.900 14 L CB -0.082 41.920 42.059 -0.095 0.000 1.146 14 L HN 0.218 nan 8.230 nan 0.000 0.484 15 E N 2.169 122.375 120.200 0.009 0.000 2.418 15 E HA 0.007 4.357 4.350 0.001 0.000 0.261 15 E C -1.606 174.885 176.600 -0.181 0.000 1.070 15 E CA -1.026 55.357 56.400 -0.029 0.000 0.931 15 E CB 0.588 30.283 29.700 -0.009 0.000 0.954 15 E HN 0.001 nan 8.360 nan 0.000 0.439 16 P HA 0.043 nan 4.420 nan 0.000 0.261 16 P C 0.440 177.637 177.300 -0.172 0.000 1.352 16 P CA 0.429 63.393 63.100 -0.227 0.000 0.891 16 P CB 0.294 31.868 31.700 -0.210 0.000 1.383 17 H N -0.261 118.887 119.070 0.130 0.000 2.306 17 H HA 0.126 4.683 4.556 0.003 0.000 0.307 17 H C 0.361 176.036 175.328 0.578 0.000 1.061 17 H CA 0.749 56.941 56.048 0.240 0.000 1.359 17 H CB -0.482 29.292 29.762 0.020 0.000 1.407 17 H HN 0.103 nan 8.280 nan 0.000 0.517 18 F N 3.253 123.391 119.950 0.315 0.000 2.427 18 F HA 0.156 4.683 4.527 -0.001 0.000 0.346 18 F C 0.426 176.355 175.800 0.214 0.000 1.120 18 F CA -2.179 56.024 58.000 0.338 0.000 1.033 18 F CB 0.826 40.033 39.000 0.344 0.000 1.126 18 F HN 0.117 nan 8.300 nan 0.000 0.462 19 D N 2.920 123.522 120.400 0.337 0.000 2.414 19 D HA -0.002 4.639 4.640 0.001 0.000 0.242 19 D C 0.903 177.326 176.300 0.204 0.000 1.129 19 D CA -0.242 53.870 54.000 0.188 0.000 0.885 19 D CB 1.444 42.294 40.800 0.084 0.000 1.198 19 D HN 0.666 nan 8.370 nan 0.000 0.437 20 K N 1.818 122.311 120.400 0.156 0.000 2.103 20 K HA -0.292 4.029 4.320 0.001 0.000 0.207 20 K C 1.919 178.587 176.600 0.114 0.000 1.048 20 K CA 1.287 57.672 56.287 0.163 0.000 0.930 20 K CB -0.025 32.551 32.500 0.126 0.000 0.716 20 K HN 0.572 nan 8.250 nan 0.000 0.444 21 Q N -0.047 119.796 119.800 0.073 0.000 2.084 21 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 21 Q C 1.651 177.685 176.000 0.057 0.000 0.978 21 Q CA 2.221 58.043 55.803 0.032 0.000 0.844 21 Q CB -0.021 28.730 28.738 0.021 0.000 0.898 21 Q HN 0.365 nan 8.270 nan 0.000 0.426 22 T N 0.865 115.488 114.554 0.116 0.000 2.777 22 T HA -0.111 4.239 4.350 0.001 0.000 0.266 22 T C 1.805 176.677 174.700 0.287 0.000 1.040 22 T CA 1.232 63.435 62.100 0.172 0.000 1.141 22 T CB -0.068 68.900 68.868 0.166 0.000 0.868 22 T HN 0.257 nan 8.240 nan 0.000 0.444 23 M N 1.207 121.001 119.600 0.323 0.000 2.106 23 M HA -0.100 4.381 4.480 0.001 0.000 0.259 23 M C 2.263 178.702 176.300 0.232 0.000 1.068 23 M CA 1.507 57.055 55.300 0.413 0.000 1.100 23 M CB -1.097 31.776 32.600 0.456 0.000 1.351 23 M HN 0.378 nan 8.290 nan 0.000 0.404 24 E N 0.167 120.314 120.200 -0.088 0.000 2.047 24 E HA -0.160 4.191 4.350 0.001 0.000 0.191 24 E C 2.002 178.502 176.600 -0.166 0.000 0.987 24 E CA 0.851 56.924 56.400 -0.546 0.000 0.799 24 E CB 0.238 29.535 29.700 -0.670 0.000 0.752 24 E HN 0.281 nan 8.360 nan 0.000 0.449 25 I N 0.679 121.237 120.570 -0.019 0.000 2.202 25 I HA -0.251 3.920 4.170 0.001 0.000 0.242 25 I C 2.385 178.604 176.117 0.170 0.000 1.091 25 I CA 1.573 62.883 61.300 0.018 0.000 1.368 25 I CB -1.558 36.464 38.000 0.036 0.000 1.058 25 I HN 0.340 nan 8.210 nan 0.000 0.410 26 H N -0.425 118.790 119.070 0.241 0.000 2.352 26 H HA -0.246 4.310 4.556 0.001 0.000 0.299 26 H C 2.513 178.145 175.328 0.507 0.000 1.097 26 H CA 1.948 58.264 56.048 0.446 0.000 1.311 26 H CB 0.152 30.304 29.762 0.651 0.000 1.377 26 H HN 0.365 nan 8.280 nan 0.000 0.504 27 H N -0.456 118.807 119.070 0.322 0.000 2.294 27 H HA -0.090 4.467 4.556 0.001 0.000 0.306 27 H C 2.291 177.679 175.328 0.099 0.000 1.065 27 H CA 1.842 57.987 56.048 0.163 0.000 1.343 27 H CB -0.007 29.657 29.762 -0.162 0.000 1.396 27 H HN 0.486 nan 8.280 nan 0.000 0.506 28 T N -1.284 113.198 114.554 -0.119 0.000 3.035 28 T HA 0.017 4.367 4.350 0.001 0.000 0.268 28 T C 1.560 176.140 174.700 -0.200 0.000 1.109 28 T CA 0.481 62.446 62.100 -0.225 0.000 1.119 28 T CB 0.229 69.016 68.868 -0.135 0.000 0.900 28 T HN 0.137 nan 8.240 nan 0.000 0.503 29 K N 0.114 120.403 120.400 -0.184 0.000 2.267 29 K HA 0.238 4.558 4.320 0.001 0.000 0.213 29 K C 2.347 178.719 176.600 -0.379 0.000 1.060 29 K CA 0.604 56.716 56.287 -0.292 0.000 0.935 29 K CB -0.732 31.542 32.500 -0.376 0.000 1.096 29 K HN 0.341 nan 8.250 nan 0.000 0.468 30 H N 0.669 119.588 119.070 -0.252 0.000 2.270 30 H HA -0.095 4.461 4.556 0.000 0.000 0.299 30 H C 2.217 177.102 175.328 -0.738 0.000 1.077 30 H CA 1.783 57.523 56.048 -0.512 0.000 1.294 30 H CB -0.382 29.119 29.762 -0.434 0.000 1.371 30 H HN 0.436 nan 8.280 nan 0.000 0.491 31 H N 0.358 119.260 119.070 -0.279 0.000 2.353 31 H HA -0.172 4.385 4.556 0.001 0.000 0.300 31 H C 2.505 177.731 175.328 -0.169 0.000 1.090 31 H CA 1.282 57.244 56.048 -0.143 0.000 1.327 31 H CB 0.411 30.336 29.762 0.271 0.000 1.383 31 H HN 0.196 nan 8.280 nan 0.000 0.508 32 Q N 0.268 119.980 119.800 -0.146 0.000 2.096 32 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 32 Q C 2.191 178.090 176.000 -0.169 0.000 0.982 32 Q CA 2.400 58.083 55.803 -0.200 0.000 0.850 32 Q CB -0.415 28.190 28.738 -0.221 0.000 0.901 32 Q HN 0.351 nan 8.270 nan 0.000 0.422 33 T N -0.022 114.370 114.554 -0.271 0.000 2.746 33 T HA -0.136 4.215 4.350 0.001 0.000 0.267 33 T C 1.083 175.723 174.700 -0.101 0.000 1.039 33 T CA 1.486 63.443 62.100 -0.238 0.000 1.142 33 T CB -0.398 68.265 68.868 -0.343 0.000 0.866 33 T HN 0.359 nan 8.240 nan 0.000 0.444 34 Y N 0.948 121.276 120.300 0.046 0.000 2.181 34 Y HA -0.030 4.520 4.550 0.001 0.000 0.288 34 Y C 2.559 178.505 175.900 0.077 0.000 1.146 34 Y CA -0.420 57.726 58.100 0.076 0.000 1.164 34 Y CB -1.367 37.153 38.460 0.101 0.000 0.982 34 Y HN 0.023 nan 8.280 nan 0.000 0.515 35 V N 0.613 120.627 119.914 0.168 0.000 2.295 35 V HA -0.288 3.832 4.120 0.001 0.000 0.246 35 V C 2.084 178.203 176.094 0.042 0.000 1.049 35 V CA 1.999 64.306 62.300 0.013 0.000 1.024 35 V CB -0.603 31.135 31.823 -0.141 0.000 0.648 35 V HN 0.410 nan 8.190 nan 0.000 0.447 36 N N 0.825 119.532 118.700 0.012 0.000 2.069 36 N HA -0.147 4.594 4.740 0.001 0.000 0.191 36 N C 1.672 177.205 175.510 0.038 0.000 1.031 36 N CA 1.549 54.602 53.050 0.006 0.000 0.852 36 N CB -0.624 37.849 38.487 -0.023 0.000 1.018 36 N HN 0.461 nan 8.380 nan 0.000 0.423 37 N N 0.974 119.716 118.700 0.069 0.000 2.188 37 N HA -0.040 4.700 4.740 0.001 0.000 0.184 37 N C 1.623 177.193 175.510 0.100 0.000 1.018 37 N CA 1.036 54.138 53.050 0.086 0.000 0.858 37 N CB -0.353 38.205 38.487 0.118 0.000 0.989 37 N HN 0.239 nan 8.380 nan 0.000 0.426 38 A N 1.616 124.522 122.820 0.145 0.000 1.873 38 A HA -0.112 4.209 4.320 0.001 0.000 0.215 38 A C 2.060 179.708 177.584 0.106 0.000 1.186 38 A CA 1.241 53.388 52.037 0.182 0.000 0.616 38 A CB -0.447 18.755 19.000 0.337 0.000 0.823 38 A HN 0.212 nan 8.150 nan 0.000 0.442 39 N N 0.531 119.270 118.700 0.066 0.000 2.120 39 N HA -0.120 4.621 4.740 0.001 0.000 0.188 39 N C 1.887 177.388 175.510 -0.014 0.000 1.024 39 N CA 1.562 54.596 53.050 -0.026 0.000 0.852 39 N CB -0.584 37.885 38.487 -0.030 0.000 1.003 39 N HN 0.469 nan 8.380 nan 0.000 0.424 40 A N 0.876 123.703 122.820 0.011 0.000 1.933 40 A HA 0.011 4.332 4.320 0.001 0.000 0.218 40 A C 2.330 179.924 177.584 0.015 0.000 1.175 40 A CA 1.921 53.965 52.037 0.010 0.000 0.628 40 A CB -0.689 18.322 19.000 0.017 0.000 0.814 40 A HN 0.328 nan 8.150 nan 0.000 0.444 41 A N -0.579 122.257 122.820 0.027 0.000 1.968 41 A HA 0.123 4.444 4.320 0.001 0.000 0.217 41 A C 1.997 179.594 177.584 0.023 0.000 1.169 41 A CA 1.186 53.239 52.037 0.028 0.000 0.638 41 A CB -0.434 18.589 19.000 0.038 0.000 0.812 41 A HN 0.452 nan 8.150 nan 0.000 0.446 42 L N -0.630 120.599 121.223 0.010 0.000 2.478 42 L HA -0.056 4.284 4.340 0.001 0.000 0.223 42 L C 2.278 179.149 176.870 0.002 0.000 1.140 42 L CA 0.781 55.623 54.840 0.005 0.000 0.842 42 L CB -0.349 41.673 42.059 -0.063 0.000 0.953 42 L HN 0.576 nan 8.230 nan 0.000 0.452 43 E N 0.952 121.149 120.200 -0.005 0.000 2.086 43 E HA -0.292 4.058 4.350 0.001 0.000 0.200 43 E C 1.956 178.561 176.600 0.009 0.000 1.012 43 E CA 2.003 58.400 56.400 -0.005 0.000 0.812 43 E CB 0.088 29.786 29.700 -0.003 0.000 0.743 43 E HN 0.508 nan 8.360 nan 0.000 0.453 44 S N -0.659 115.055 115.700 0.023 0.000 2.593 44 S HA 0.071 4.542 4.470 0.001 0.000 0.217 44 S C 0.467 175.099 174.600 0.055 0.000 0.966 44 S CA -0.192 58.027 58.200 0.032 0.000 0.914 44 S CB 0.302 63.521 63.200 0.032 0.000 0.776 44 S HN 0.108 nan 8.310 nan 0.000 0.523 45 L N 1.650 122.919 121.223 0.077 0.000 2.709 45 L HA 0.481 4.821 4.340 0.001 0.000 0.236 45 L C -2.087 174.839 176.870 0.094 0.000 1.266 45 L CA -1.849 53.076 54.840 0.142 0.000 0.987 45 L CB 1.061 43.292 42.059 0.286 0.000 1.306 45 L HN -0.042 nan 8.230 nan 0.000 0.467 46 P HA -0.221 nan 4.420 nan 0.000 0.216 46 P C 1.405 178.679 177.300 -0.044 0.000 1.150 46 P CA 1.208 64.302 63.100 -0.010 0.000 0.843 46 P CB 0.258 31.946 31.700 -0.020 0.000 0.787 47 E N -0.789 119.344 120.200 -0.111 0.000 2.153 47 E HA -0.184 4.166 4.350 0.001 0.000 0.194 47 E C 1.421 177.827 176.600 -0.323 0.000 0.988 47 E CA 1.485 57.724 56.400 -0.269 0.000 0.811 47 E CB -1.178 28.253 29.700 -0.450 0.000 0.746 47 E HN 0.284 nan 8.360 nan 0.000 0.466 48 F N 1.077 121.029 119.950 0.004 0.000 2.582 48 F HA 0.378 4.906 4.527 0.001 0.000 0.290 48 F C 2.569 178.369 175.800 0.001 0.000 1.115 48 F CA 0.393 58.402 58.000 0.016 0.000 1.445 48 F CB -0.273 38.741 39.000 0.024 0.000 1.126 48 F HN 0.069 nan 8.300 nan 0.000 0.574 49 A N 0.275 123.166 122.820 0.117 0.000 2.070 49 A HA -0.145 4.176 4.320 0.001 0.000 0.220 49 A C 1.888 179.457 177.584 -0.024 0.000 1.159 49 A CA 1.564 53.589 52.037 -0.019 0.000 0.656 49 A CB -0.617 18.349 19.000 -0.056 0.000 0.800 49 A HN 0.324 nan 8.150 nan 0.000 0.453 50 N N -0.157 118.556 118.700 0.022 0.000 2.416 50 N HA 0.082 4.823 4.740 0.001 0.000 0.177 50 N C 0.401 175.960 175.510 0.082 0.000 1.036 50 N CA 0.246 53.315 53.050 0.032 0.000 0.901 50 N CB -0.150 38.343 38.487 0.009 0.000 0.976 50 N HN 0.443 nan 8.380 nan 0.000 0.444 51 L N 1.877 123.173 121.223 0.123 0.000 2.452 51 L HA 0.234 4.575 4.340 0.001 0.000 0.267 51 L C -2.001 175.007 176.870 0.230 0.000 1.188 51 L CA -1.558 53.377 54.840 0.160 0.000 0.821 51 L CB -0.102 42.071 42.059 0.189 0.000 1.102 51 L HN -0.204 nan 8.230 nan 0.000 0.470 52 P HA -0.011 nan 4.420 nan 0.000 0.272 52 P C 0.646 178.067 177.300 0.202 0.000 1.223 52 P CA -0.294 62.927 63.100 0.201 0.000 0.784 52 P CB 1.004 32.776 31.700 0.121 0.000 0.923 53 V N 2.311 122.302 119.914 0.127 0.000 2.392 53 V HA -0.284 3.837 4.120 0.001 0.000 0.249 53 V C 1.595 177.677 176.094 -0.019 0.000 1.059 53 V CA 2.188 64.471 62.300 -0.029 0.000 1.051 53 V CB -0.912 30.663 31.823 -0.414 0.000 0.658 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 E N -0.026 120.156 120.200 -0.030 0.000 2.204 54 E HA -0.227 4.123 4.350 0.001 0.000 0.195 54 E C 2.120 178.731 176.600 0.018 0.000 0.990 54 E CA 1.599 57.984 56.400 -0.025 0.000 0.821 54 E CB -0.179 29.522 29.700 0.000 0.000 0.750 54 E HN 0.812 nan 8.360 nan 0.000 0.477 55 E N -0.160 120.075 120.200 0.058 0.000 2.086 55 E HA -0.088 4.262 4.350 0.001 0.000 0.190 55 E C 1.885 178.539 176.600 0.090 0.000 0.975 55 E CA 0.203 56.648 56.400 0.074 0.000 0.813 55 E CB 0.026 29.780 29.700 0.091 0.000 0.768 55 E HN 0.172 nan 8.360 nan 0.000 0.457 56 L N 1.609 122.906 121.223 0.123 0.000 2.042 56 L HA -0.177 4.163 4.340 0.001 0.000 0.210 56 L C 2.117 179.019 176.870 0.053 0.000 1.076 56 L CA 1.641 56.561 54.840 0.134 0.000 0.749 56 L CB -0.540 41.641 42.059 0.203 0.000 0.893 56 L HN 0.380 nan 8.230 nan 0.000 0.432 57 I N -2.365 118.219 120.570 0.023 0.000 3.083 57 I HA -0.059 4.112 4.170 0.001 0.000 0.273 57 I C 1.889 177.992 176.117 -0.024 0.000 1.297 57 I CA 1.415 62.703 61.300 -0.019 0.000 1.452 57 I CB -1.997 35.969 38.000 -0.056 0.000 1.078 57 I HN 0.396 nan 8.210 nan 0.000 0.484 58 T N -2.687 111.868 114.554 0.000 0.000 3.086 58 T HA 0.246 4.596 4.350 0.001 0.000 0.250 58 T C 1.051 175.760 174.700 0.016 0.000 1.074 58 T CA -0.031 62.071 62.100 0.003 0.000 0.988 58 T CB -0.267 68.610 68.868 0.016 0.000 0.988 58 T HN 0.471 nan 8.240 nan 0.000 0.530 59 K N 0.683 121.095 120.400 0.021 0.000 2.792 59 K HA 0.445 4.765 4.320 0.001 0.000 0.207 59 K C 0.975 177.553 176.600 -0.037 0.000 1.103 59 K CA -0.186 56.120 56.287 0.032 0.000 1.048 59 K CB 0.369 32.939 32.500 0.118 0.000 0.777 59 K HN 0.210 nan 8.250 nan 0.000 0.468 60 L N 0.796 121.986 121.223 -0.055 0.000 2.127 60 L HA -0.215 4.125 4.340 0.001 0.000 0.211 60 L C 1.365 178.186 176.870 -0.082 0.000 1.089 60 L CA 1.206 55.990 54.840 -0.092 0.000 0.757 60 L CB -0.256 41.767 42.059 -0.059 0.000 0.899 60 L HN 0.308 nan 8.230 nan 0.000 0.434 61 D N -0.176 120.201 120.400 -0.038 0.000 2.310 61 D HA -0.146 4.495 4.640 0.001 0.000 0.212 61 D C 1.890 178.186 176.300 -0.005 0.000 0.965 61 D CA 0.920 54.910 54.000 -0.018 0.000 0.879 61 D CB 0.052 40.853 40.800 0.001 0.000 0.921 61 D HN 0.539 nan 8.370 nan 0.000 0.510 62 Q N -0.095 119.704 119.800 -0.001 0.000 2.360 62 Q HA 0.158 4.499 4.340 0.001 0.000 0.202 62 Q C 0.564 176.584 176.000 0.034 0.000 0.915 62 Q CA 0.002 55.851 55.803 0.076 0.000 0.943 62 Q CB 0.760 29.624 28.738 0.210 0.000 1.064 62 Q HN 0.241 nan 8.270 nan 0.000 0.511 63 L N 2.364 123.487 121.223 -0.168 0.000 2.421 63 L HA 0.308 4.648 4.340 0.001 0.000 0.263 63 L C -1.876 174.954 176.870 -0.066 0.000 1.122 63 L CA -2.186 52.502 54.840 -0.254 0.000 0.804 63 L CB 0.005 41.844 42.059 -0.365 0.000 1.150 63 L HN -0.049 nan 8.230 nan 0.000 0.457 64 P HA 0.011 nan 4.420 nan 0.000 0.268 64 P C 0.141 177.437 177.300 -0.008 0.000 1.205 64 P CA -0.205 62.902 63.100 0.011 0.000 0.771 64 P CB 1.034 32.753 31.700 0.032 0.000 0.858 65 A N 3.611 126.432 122.820 0.002 0.000 1.971 65 A HA -0.237 4.083 4.320 0.001 0.000 0.222 65 A C 1.614 179.198 177.584 -0.001 0.000 1.182 65 A CA 2.235 54.272 52.037 -0.000 0.000 0.649 65 A CB -1.141 17.863 19.000 0.006 0.000 0.818 65 A HN 0.717 nan 8.150 nan 0.000 0.458 66 D N -1.892 118.510 120.400 0.004 0.000 2.349 66 D HA -0.026 4.614 4.640 0.001 0.000 0.224 66 D C 1.078 177.380 176.300 0.004 0.000 1.029 66 D CA 0.522 54.526 54.000 0.007 0.000 0.879 66 D CB -0.031 40.776 40.800 0.012 0.000 0.906 66 D HN 0.345 nan 8.370 nan 0.000 0.528 67 K N 0.390 120.784 120.400 -0.009 0.000 2.412 67 K HA 0.090 4.410 4.320 0.001 0.000 0.202 67 K C 1.789 178.369 176.600 -0.033 0.000 1.102 67 K CA -0.187 56.090 56.287 -0.017 0.000 1.027 67 K CB 0.836 33.318 32.500 -0.030 0.000 0.931 67 K HN 0.073 nan 8.250 nan 0.000 0.557 68 K N 1.288 121.665 120.400 -0.038 0.000 2.009 68 K HA -0.111 4.210 4.320 0.001 0.000 0.210 68 K C 1.691 178.279 176.600 -0.019 0.000 1.049 68 K CA 1.935 58.196 56.287 -0.044 0.000 0.929 68 K CB 0.095 32.574 32.500 -0.036 0.000 0.714 68 K HN -0.065 nan 8.250 nan 0.000 0.440 69 T N 0.485 115.039 114.554 -0.001 0.000 2.737 69 T HA -0.123 4.228 4.350 0.001 0.000 0.265 69 T C 1.736 176.452 174.700 0.026 0.000 1.038 69 T CA 1.244 63.353 62.100 0.014 0.000 1.144 69 T CB -0.208 68.673 68.868 0.021 0.000 0.866 69 T HN 0.138 nan 8.240 nan 0.000 0.434 70 V N 1.199 121.130 119.914 0.029 0.000 2.343 70 V HA -0.089 4.032 4.120 0.001 0.000 0.247 70 V C 2.179 178.303 176.094 0.049 0.000 1.051 70 V CA 1.620 63.947 62.300 0.046 0.000 1.036 70 V CB -0.474 31.375 31.823 0.044 0.000 0.654 70 V HN 0.479 nan 8.190 nan 0.000 0.451 71 L N -0.223 121.017 121.223 0.029 0.000 2.179 71 L HA -0.047 4.294 4.340 0.001 0.000 0.208 71 L C 2.755 179.640 176.870 0.024 0.000 1.096 71 L CA 1.710 56.571 54.840 0.035 0.000 0.779 71 L CB -0.617 41.441 42.059 -0.000 0.000 0.922 71 L HN 0.335 nan 8.230 nan 0.000 0.443 72 R N 0.505 121.009 120.500 0.006 0.000 2.083 72 R HA -0.183 4.157 4.340 0.001 0.000 0.237 72 R C 2.000 178.303 176.300 0.004 0.000 1.137 72 R CA 1.920 58.018 56.100 -0.002 0.000 0.951 72 R CB -0.113 30.187 30.300 -0.001 0.000 0.851 72 R HN 0.378 nan 8.270 nan 0.000 0.434 73 N N 0.601 119.315 118.700 0.024 0.000 2.135 73 N HA -0.105 4.635 4.740 0.001 0.000 0.186 73 N C 1.360 176.853 175.510 -0.028 0.000 1.027 73 N CA 1.332 54.396 53.050 0.023 0.000 0.849 73 N CB -0.472 38.059 38.487 0.073 0.000 1.002 73 N HN 0.352 nan 8.380 nan 0.000 0.425 74 N N 0.833 119.556 118.700 0.037 0.000 2.290 74 N HA 0.039 4.779 4.740 0.001 0.000 0.179 74 N C 1.589 177.157 175.510 0.097 0.000 1.016 74 N CA 0.738 53.838 53.050 0.084 0.000 0.871 74 N CB -0.025 38.565 38.487 0.171 0.000 0.987 74 N HN 0.171 nan 8.380 nan 0.000 0.431 75 A N 0.980 123.856 122.820 0.093 0.000 1.929 75 A HA 0.081 4.402 4.320 0.001 0.000 0.216 75 A C 2.336 179.917 177.584 -0.007 0.000 1.176 75 A CA 1.632 53.729 52.037 0.099 0.000 0.628 75 A CB -0.993 18.077 19.000 0.116 0.000 0.816 75 A HN 0.326 nan 8.150 nan 0.000 0.444 76 G N -0.315 108.454 108.800 -0.051 0.000 2.418 76 G HA2 0.019 3.980 3.960 0.001 0.000 0.217 76 G HA3 0.019 3.980 3.960 0.001 0.000 0.217 76 G C 1.523 176.305 174.900 -0.196 0.000 1.158 76 G CA 1.229 46.256 45.100 -0.122 0.000 0.771 76 G HN 0.665 nan 8.290 nan 0.000 0.545 77 G N -0.063 108.592 108.800 -0.241 0.000 2.418 77 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 77 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 77 G C 1.631 176.495 174.900 -0.059 0.000 1.158 77 G CA 1.430 46.284 45.100 -0.410 0.000 0.771 77 G HN 0.547 nan 8.290 nan 0.000 0.545 78 H N 1.341 120.386 119.070 -0.043 0.000 2.321 78 H HA 0.150 4.707 4.556 0.001 0.000 0.300 78 H C 2.648 177.945 175.328 -0.051 0.000 1.087 78 H CA 1.793 57.886 56.048 0.074 0.000 1.319 78 H CB -0.513 29.280 29.762 0.052 0.000 1.379 78 H HN 0.260 nan 8.280 nan 0.000 0.501 79 A N 0.700 123.354 122.820 -0.277 0.000 1.877 79 A HA -0.224 4.097 4.320 0.001 0.000 0.216 79 A C 2.310 179.695 177.584 -0.331 0.000 1.186 79 A CA 1.815 53.643 52.037 -0.349 0.000 0.620 79 A CB -0.552 18.288 19.000 -0.267 0.000 0.822 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 N N -0.423 118.030 118.700 -0.413 0.000 2.084 80 N HA -0.138 4.603 4.740 0.001 0.000 0.190 80 N C 1.524 176.640 175.510 -0.657 0.000 1.030 80 N CA 1.898 54.538 53.050 -0.683 0.000 0.849 80 N CB -0.723 36.986 38.487 -1.297 0.000 1.012 80 N HN 0.727 nan 8.380 nan 0.000 0.423 81 H N -0.264 118.477 119.070 -0.548 0.000 2.423 81 H HA 0.149 4.705 4.556 0.001 0.000 0.297 81 H C 2.093 177.027 175.328 -0.656 0.000 1.075 81 H CA 1.329 56.988 56.048 -0.648 0.000 1.342 81 H CB -0.040 29.217 29.762 -0.841 0.000 1.395 81 H HN 0.106 nan 8.280 nan 0.000 0.530 82 S N 0.232 115.818 115.700 -0.190 0.000 2.368 82 S HA -0.138 4.332 4.470 0.001 0.000 0.225 82 S C 2.150 176.772 174.600 0.037 0.000 1.030 82 S CA 1.064 59.325 58.200 0.101 0.000 0.999 82 S CB -0.319 62.876 63.200 -0.008 0.000 0.844 82 S HN 0.354 nan 8.310 nan 0.000 0.459 83 L N 0.145 121.340 121.223 -0.046 0.000 2.056 83 L HA -0.076 4.265 4.340 0.001 0.000 0.207 83 L C 2.169 179.111 176.870 0.120 0.000 1.078 83 L CA 1.383 56.245 54.840 0.037 0.000 0.749 83 L CB -0.300 41.771 42.059 0.021 0.000 0.901 83 L HN 0.243 nan 8.230 nan 0.000 0.433 84 F N 0.114 119.980 119.950 -0.141 0.000 2.095 84 F HA -0.244 4.284 4.527 0.001 0.000 0.298 84 F C 1.921 177.764 175.800 0.072 0.000 1.104 84 F CA 1.705 59.652 58.000 -0.088 0.000 1.232 84 F CB -0.801 38.026 39.000 -0.287 0.000 0.987 84 F HN 0.141 nan 8.300 nan 0.000 0.475 85 W N 0.575 122.015 121.300 0.233 0.000 2.335 85 W HA -0.201 4.459 4.660 0.000 0.000 0.311 85 W C 2.407 178.987 176.519 0.101 0.000 1.213 85 W CA 0.991 58.419 57.345 0.138 0.000 1.274 85 W CB -0.576 28.958 29.460 0.122 0.000 1.148 85 W HN -0.128 nan 8.180 nan 0.000 0.498 86 K N -0.167 120.410 120.400 0.294 0.000 2.288 86 K HA -0.027 4.294 4.320 0.001 0.000 0.201 86 K C 2.080 178.762 176.600 0.136 0.000 1.048 86 K CA 1.035 57.434 56.287 0.186 0.000 0.956 86 K CB -0.474 32.111 32.500 0.143 0.000 0.746 86 K HN 0.212 nan 8.250 nan 0.000 0.461 87 G N 0.704 109.565 108.800 0.101 0.000 3.088 87 G HA2 0.108 4.068 3.960 0.001 0.000 0.212 87 G HA3 0.108 4.068 3.960 0.001 0.000 0.212 87 G C 0.191 175.042 174.900 -0.081 0.000 1.173 87 G CA -0.121 44.994 45.100 0.025 0.000 0.779 87 G HN 0.005 nan 8.290 nan 0.000 0.540 88 L N 0.078 121.281 121.223 -0.033 0.000 2.346 88 L HA 0.702 5.043 4.340 0.001 0.000 0.276 88 L C -0.237 176.564 176.870 -0.116 0.000 1.006 88 L CA -0.845 53.902 54.840 -0.154 0.000 0.817 88 L CB 2.328 44.287 42.059 -0.166 0.000 1.272 88 L HN -0.065 nan 8.230 nan 0.000 0.421 89 K N 2.702 122.959 120.400 -0.238 0.000 2.622 89 K HA 0.274 4.595 4.320 0.001 0.000 0.263 89 K C -1.652 174.831 176.600 -0.194 0.000 0.947 89 K CA -0.768 55.410 56.287 -0.182 0.000 0.885 89 K CB 1.890 34.360 32.500 -0.050 0.000 1.362 89 K HN 0.495 nan 8.250 nan 0.000 0.413 90 K N 0.528 120.835 120.400 -0.155 0.000 2.126 90 K HA 0.404 4.725 4.320 0.001 0.000 0.257 90 K C 0.682 177.252 176.600 -0.050 0.000 1.007 90 K CA 0.548 56.773 56.287 -0.103 0.000 0.928 90 K CB 1.029 33.500 32.500 -0.047 0.000 1.013 90 K HN 0.853 nan 8.250 nan 0.000 0.473 91 G N 0.770 109.555 108.800 -0.026 0.000 2.148 91 G HA2 -0.280 3.681 3.960 0.001 0.000 0.254 91 G HA3 -0.280 3.681 3.960 0.001 0.000 0.254 91 G C 0.220 175.135 174.900 0.025 0.000 0.981 91 G CA 0.645 45.748 45.100 0.004 0.000 0.670 91 G HN 0.718 nan 8.290 nan 0.000 0.528 92 T N -1.842 112.737 114.554 0.041 0.000 2.902 92 T HA 0.709 5.060 4.350 0.001 0.000 0.280 92 T C -0.074 174.733 174.700 0.179 0.000 0.992 92 T CA 0.318 62.482 62.100 0.107 0.000 1.015 92 T CB 2.379 71.322 68.868 0.125 0.000 1.044 92 T HN 0.436 nan 8.240 nan 0.000 0.520 93 T N 2.277 116.923 114.554 0.153 0.000 2.881 93 T HA 0.446 4.797 4.350 0.001 0.000 0.290 93 T C -0.736 173.898 174.700 -0.110 0.000 1.000 93 T CA -0.715 61.408 62.100 0.039 0.000 0.978 93 T CB 1.371 70.228 68.868 -0.019 0.000 0.997 93 T HN 0.714 nan 8.240 nan 0.000 0.443 94 L N 5.246 126.169 121.223 -0.500 0.000 2.433 94 L HA 0.424 4.765 4.340 0.001 0.000 0.275 94 L C 0.203 176.829 176.870 -0.406 0.000 1.128 94 L CA 0.788 55.150 54.840 -0.797 0.000 0.875 94 L CB -0.497 40.713 42.059 -1.416 0.000 1.171 94 L HN 0.851 nan 8.230 nan 0.000 0.463 95 Q N 3.897 123.539 119.800 -0.263 0.000 2.833 95 Q HA 0.744 5.084 4.340 0.001 0.000 0.340 95 Q C 0.231 176.165 176.000 -0.109 0.000 0.800 95 Q CA -0.705 55.001 55.803 -0.163 0.000 0.821 95 Q CB 0.372 29.051 28.738 -0.098 0.000 1.340 95 Q HN 0.901 nan 8.270 nan 0.000 0.515 96 G N 0.790 109.552 108.800 -0.063 0.000 2.575 96 G HA2 -0.309 3.651 3.960 0.001 0.000 0.267 96 G HA3 -0.309 3.651 3.960 0.001 0.000 0.267 96 G C 0.053 174.943 174.900 -0.016 0.000 1.264 96 G CA 0.532 45.620 45.100 -0.020 0.000 0.935 96 G HN 0.790 nan 8.290 nan 0.000 0.568 97 D N -0.384 120.046 120.400 0.050 0.000 2.178 97 D HA -0.073 4.567 4.640 0.001 0.000 0.201 97 D C 2.564 178.875 176.300 0.019 0.000 0.980 97 D CA 1.411 55.475 54.000 0.106 0.000 0.842 97 D CB -0.104 40.843 40.800 0.245 0.000 0.948 97 D HN 0.280 nan 8.370 nan 0.000 0.472 98 L N 1.630 122.808 121.223 -0.075 0.000 2.017 98 L HA -0.163 4.178 4.340 0.001 0.000 0.208 98 L C 2.173 178.817 176.870 -0.376 0.000 1.073 98 L CA 1.825 56.420 54.840 -0.408 0.000 0.745 98 L CB -0.558 41.344 42.059 -0.261 0.000 0.894 98 L HN -0.156 nan 8.230 nan 0.000 0.432 99 K N -0.809 119.418 120.400 -0.288 0.000 2.063 99 K HA -0.184 4.137 4.320 0.001 0.000 0.208 99 K C 1.972 178.450 176.600 -0.205 0.000 1.048 99 K CA 1.403 57.511 56.287 -0.298 0.000 0.928 99 K CB -0.249 32.091 32.500 -0.267 0.000 0.713 99 K HN 0.453 nan 8.250 nan 0.000 0.442 100 A N 1.027 123.764 122.820 -0.137 0.000 1.902 100 A HA -0.116 4.205 4.320 0.001 0.000 0.217 100 A C 2.337 179.877 177.584 -0.074 0.000 1.181 100 A CA 1.923 53.913 52.037 -0.078 0.000 0.623 100 A CB -0.850 18.133 19.000 -0.029 0.000 0.818 100 A HN 0.495 nan 8.150 nan 0.000 0.443 101 A N -0.149 122.604 122.820 -0.111 0.000 1.933 101 A HA -0.044 4.276 4.320 0.001 0.000 0.218 101 A C 2.030 179.556 177.584 -0.097 0.000 1.175 101 A CA 1.551 53.528 52.037 -0.099 0.000 0.628 101 A CB -0.467 18.403 19.000 -0.217 0.000 0.814 101 A HN 0.414 nan 8.150 nan 0.000 0.444 102 I N 0.292 120.766 120.570 -0.160 0.000 2.142 102 I HA -0.231 3.940 4.170 0.001 0.000 0.240 102 I C 2.341 178.509 176.117 0.084 0.000 1.078 102 I CA 1.739 63.008 61.300 -0.052 0.000 1.343 102 I CB -1.692 36.122 38.000 -0.310 0.000 1.046 102 I HN 0.483 nan 8.210 nan 0.000 0.405 103 E N 0.112 120.303 120.200 -0.014 0.000 2.160 103 E HA -0.243 4.108 4.350 0.001 0.000 0.195 103 E C 2.310 178.925 176.600 0.025 0.000 0.991 103 E CA 0.854 57.264 56.400 0.016 0.000 0.810 103 E CB -0.179 29.503 29.700 -0.031 0.000 0.742 103 E HN 0.384 nan 8.360 nan 0.000 0.466 104 R N 0.966 121.465 120.500 -0.001 0.000 2.066 104 R HA -0.142 4.198 4.340 0.001 0.000 0.232 104 R C 1.271 177.546 176.300 -0.041 0.000 1.131 104 R CA 1.694 57.786 56.100 -0.014 0.000 0.955 104 R CB 0.098 30.390 30.300 -0.013 0.000 0.851 104 R HN 0.089 nan 8.270 nan 0.000 0.432 105 D N -0.961 119.387 120.400 -0.087 0.000 2.333 105 D HA -0.051 4.589 4.640 0.001 0.000 0.208 105 D C 0.814 176.844 176.300 -0.450 0.000 0.984 105 D CA 0.848 54.683 54.000 -0.276 0.000 0.873 105 D CB 0.234 40.798 40.800 -0.394 0.000 0.935 105 D HN 0.246 nan 8.370 nan 0.000 0.521 106 F N -0.759 119.215 119.950 0.039 0.000 2.706 106 F HA 0.296 4.825 4.527 0.002 0.000 0.313 106 F C 1.946 177.777 175.800 0.051 0.000 1.096 106 F CA 0.174 58.222 58.000 0.079 0.000 1.219 106 F CB 1.050 40.143 39.000 0.154 0.000 1.051 106 F HN 0.012 nan 8.300 nan 0.000 0.568 107 G N 0.576 109.463 108.800 0.146 0.000 2.498 107 G HA2 -0.261 3.699 3.960 0.001 0.000 0.229 107 G HA3 -0.261 3.699 3.960 0.001 0.000 0.229 107 G C 0.354 175.299 174.900 0.074 0.000 1.156 107 G CA 0.315 45.468 45.100 0.088 0.000 0.680 107 G HN 0.822 nan 8.290 nan 0.000 0.512 108 S N -2.069 113.695 115.700 0.107 0.000 2.611 108 S HA 0.616 5.087 4.470 0.001 0.000 0.268 108 S C 0.631 175.262 174.600 0.052 0.000 1.156 108 S CA 0.340 58.567 58.200 0.046 0.000 0.817 108 S CB 1.466 64.676 63.200 0.016 0.000 1.122 108 S HN 1.042 nan 8.310 nan 0.000 0.466 109 V N 1.363 121.260 119.914 -0.028 0.000 2.407 109 V HA -0.125 3.995 4.120 0.001 0.000 0.248 109 V C 2.079 178.136 176.094 -0.060 0.000 1.055 109 V CA 2.253 64.518 62.300 -0.059 0.000 1.049 109 V CB -0.851 30.872 31.823 -0.166 0.000 0.662 109 V HN 0.902 nan 8.190 nan 0.000 0.455 110 D N 0.159 120.509 120.400 -0.083 0.000 2.144 110 D HA -0.139 4.501 4.640 0.001 0.000 0.199 110 D C 2.015 178.271 176.300 -0.073 0.000 0.984 110 D CA 1.067 55.000 54.000 -0.111 0.000 0.834 110 D CB -0.272 40.478 40.800 -0.082 0.000 0.955 110 D HN 0.416 nan 8.370 nan 0.000 0.465 111 N N 0.517 119.222 118.700 0.007 0.000 2.142 111 N HA -0.138 4.602 4.740 0.001 0.000 0.186 111 N C 1.774 177.304 175.510 0.034 0.000 1.023 111 N CA 0.385 53.472 53.050 0.061 0.000 0.852 111 N CB -0.489 38.087 38.487 0.148 0.000 0.998 111 N HN 0.204 nan 8.380 nan 0.000 0.424 112 F N 2.556 122.405 119.950 -0.169 0.000 2.075 112 F HA -0.110 4.417 4.527 0.001 0.000 0.297 112 F C 2.085 177.738 175.800 -0.244 0.000 1.113 112 F CA 1.466 59.164 58.000 -0.504 0.000 1.218 112 F CB -0.324 38.304 39.000 -0.619 0.000 0.984 112 F HN -0.146 nan 8.300 nan 0.000 0.472 113 K N 0.369 120.390 120.400 -0.632 0.000 2.063 113 K HA -0.176 4.145 4.320 0.001 0.000 0.208 113 K C 2.332 178.824 176.600 -0.180 0.000 1.048 113 K CA 1.368 57.277 56.287 -0.631 0.000 0.928 113 K CB -0.656 31.386 32.500 -0.764 0.000 0.713 113 K HN 0.408 nan 8.250 nan 0.000 0.442 114 A N 1.305 124.041 122.820 -0.139 0.000 1.902 114 A HA -0.213 4.108 4.320 0.001 0.000 0.217 114 A C 2.058 179.637 177.584 -0.008 0.000 1.181 114 A CA 1.715 53.733 52.037 -0.031 0.000 0.623 114 A CB -0.376 18.614 19.000 -0.016 0.000 0.818 114 A HN 0.228 nan 8.150 nan 0.000 0.443 115 E N -0.997 119.183 120.200 -0.033 0.000 2.072 115 E HA -0.123 4.228 4.350 0.001 0.000 0.191 115 E C 1.605 178.211 176.600 0.009 0.000 0.985 115 E CA 1.132 57.548 56.400 0.027 0.000 0.801 115 E CB -0.406 29.365 29.700 0.118 0.000 0.750 115 E HN 0.568 nan 8.360 nan 0.000 0.452 116 F N 1.341 121.156 119.950 -0.225 0.000 2.113 116 F HA -0.096 4.431 4.527 0.000 0.000 0.297 116 F C 1.996 177.753 175.800 -0.071 0.000 1.103 116 F CA 1.685 59.593 58.000 -0.154 0.000 1.248 116 F CB -0.037 38.810 39.000 -0.254 0.000 0.999 116 F HN 0.041 nan 8.300 nan 0.000 0.475 117 E N 0.014 120.300 120.200 0.143 0.000 2.110 117 E HA -0.244 4.107 4.350 0.001 0.000 0.193 117 E C 2.110 178.663 176.600 -0.078 0.000 0.988 117 E CA 1.446 57.873 56.400 0.045 0.000 0.804 117 E CB -0.120 29.669 29.700 0.147 0.000 0.745 117 E HN 0.441 nan 8.360 nan 0.000 0.458 118 K N 0.410 120.780 120.400 -0.051 0.000 2.057 118 K HA -0.111 4.209 4.320 0.001 0.000 0.207 118 K C 2.153 178.695 176.600 -0.098 0.000 1.049 118 K CA 1.151 57.407 56.287 -0.053 0.000 0.931 118 K CB -0.109 32.383 32.500 -0.014 0.000 0.714 118 K HN 0.043 nan 8.250 nan 0.000 0.440 119 A N 1.353 124.085 122.820 -0.147 0.000 1.898 119 A HA -0.078 4.243 4.320 0.001 0.000 0.216 119 A C 2.349 179.773 177.584 -0.266 0.000 1.181 119 A CA 1.757 53.687 52.037 -0.179 0.000 0.620 119 A CB -0.668 18.214 19.000 -0.197 0.000 0.819 119 A HN 0.325 nan 8.150 nan 0.000 0.442 120 A N -0.305 122.268 122.820 -0.413 0.000 1.930 120 A HA 0.232 4.552 4.320 0.001 0.000 0.217 120 A C 2.421 179.841 177.584 -0.273 0.000 1.175 120 A CA 1.886 53.664 52.037 -0.430 0.000 0.627 120 A CB -0.799 17.865 19.000 -0.561 0.000 0.815 120 A HN 0.992 nan 8.150 nan 0.000 0.443 121 A N 0.037 122.734 122.820 -0.205 0.000 2.016 121 A HA 0.045 4.365 4.320 0.001 0.000 0.217 121 A C 2.322 179.852 177.584 -0.090 0.000 1.162 121 A CA 1.767 53.718 52.037 -0.145 0.000 0.662 121 A CB -0.631 18.304 19.000 -0.109 0.000 0.812 121 A HN 0.915 nan 8.150 nan 0.000 0.450 122 S N -0.763 114.892 115.700 -0.075 0.000 2.562 122 S HA 0.078 4.549 4.470 0.001 0.000 0.221 122 S C 0.999 175.601 174.600 0.004 0.000 0.975 122 S CA 0.096 58.284 58.200 -0.021 0.000 0.918 122 S CB -0.304 62.885 63.200 -0.018 0.000 0.772 122 S HN 0.389 nan 8.310 nan 0.000 0.531 123 R N 1.806 122.278 120.500 -0.048 0.000 2.399 123 R HA 0.282 4.623 4.340 0.001 0.000 0.324 123 R C -0.974 175.320 176.300 -0.011 0.000 1.030 123 R CA -1.095 54.984 56.100 -0.035 0.000 0.984 123 R CB -1.288 28.951 30.300 -0.101 0.000 0.961 123 R HN 0.304 nan 8.270 nan 0.000 0.433 124 F N 5.256 125.146 119.950 -0.099 0.000 2.427 124 F HA 0.491 5.019 4.527 0.001 0.000 0.352 124 F C 1.184 176.901 175.800 -0.138 0.000 1.100 124 F CA 1.379 59.318 58.000 -0.102 0.000 1.191 124 F CB 0.814 39.767 39.000 -0.078 0.000 1.128 124 F HN 0.908 nan 8.300 nan 0.000 0.533 125 G N 3.167 111.575 108.800 -0.653 0.000 2.584 125 G HA2 -0.175 3.785 3.960 0.001 0.000 0.229 125 G HA3 -0.175 3.785 3.960 0.001 0.000 0.229 125 G C -0.812 173.797 174.900 -0.486 0.000 1.320 125 G CA -0.500 44.292 45.100 -0.514 0.000 0.891 125 G HN 0.837 nan 8.290 nan 0.000 0.573 126 S N 0.367 115.693 115.700 -0.622 0.000 2.565 126 S HA 0.755 5.225 4.470 0.001 0.000 0.274 126 S C 0.759 174.997 174.600 -0.603 0.000 1.309 126 S CA 0.785 58.390 58.200 -0.992 0.000 1.043 126 S CB 1.198 63.214 63.200 -1.973 0.000 0.939 126 S HN 2.192 nan 8.310 nan 0.000 0.504 127 G N 0.875 109.435 108.800 -0.401 0.000 2.340 127 G HA2 0.437 4.398 3.960 0.001 0.000 0.299 127 G HA3 0.437 4.398 3.960 0.001 0.000 0.299 127 G C -2.444 172.522 174.900 0.109 0.000 1.291 127 G CA -0.731 44.376 45.100 0.010 0.000 0.841 127 G HN 0.550 nan 8.290 nan 0.000 0.500 128 W N 0.161 121.373 121.300 -0.146 0.000 3.032 128 W HA 0.702 5.364 4.660 0.002 0.000 0.335 128 W C -0.560 175.609 176.519 -0.583 0.000 1.154 128 W CA -0.351 56.718 57.345 -0.460 0.000 1.204 128 W CB 2.349 31.455 29.460 -0.590 0.000 1.416 128 W HN 0.957 nan 8.180 nan 0.000 0.521 129 A N 3.268 125.746 122.820 -0.571 0.000 2.330 129 A HA 0.832 5.153 4.320 0.001 0.000 0.327 129 A C -1.985 175.356 177.584 -0.404 0.000 1.155 129 A CA -0.344 51.383 52.037 -0.516 0.000 0.803 129 A CB 0.816 19.305 19.000 -0.853 0.000 1.208 129 A HN 0.525 nan 8.150 nan 0.000 0.477 130 W N 0.753 122.146 121.300 0.155 0.000 2.962 130 W HA 0.593 5.254 4.660 0.002 0.000 0.341 130 W C -0.873 175.940 176.519 0.490 0.000 1.155 130 W CA -0.677 56.887 57.345 0.365 0.000 1.165 130 W CB 1.824 31.406 29.460 0.203 0.000 1.435 130 W HN 0.523 nan 8.180 nan 0.000 0.546 131 L N 4.117 125.805 121.223 0.776 0.000 2.294 131 L HA 0.774 5.114 4.340 0.001 0.000 0.283 131 L C -0.561 176.574 176.870 0.440 0.000 1.015 131 L CA -0.891 54.324 54.840 0.624 0.000 0.831 131 L CB 0.425 42.811 42.059 0.546 0.000 1.217 131 L HN 0.346 nan 8.230 nan 0.000 0.420 132 V N 2.914 123.050 119.914 0.369 0.000 3.019 132 V HA 0.690 4.810 4.120 0.001 0.000 0.317 132 V C -1.006 175.247 176.094 0.265 0.000 1.094 132 V CA -0.984 61.462 62.300 0.243 0.000 1.000 132 V CB 1.934 33.846 31.823 0.148 0.000 1.060 132 V HN 0.727 nan 8.190 nan 0.000 0.443 133 L N 2.438 123.827 121.223 0.276 0.000 2.294 133 L HA 0.602 4.942 4.340 0.001 0.000 0.283 133 L C -0.212 176.788 176.870 0.216 0.000 1.015 133 L CA -0.318 54.698 54.840 0.294 0.000 0.831 133 L CB 0.855 43.157 42.059 0.406 0.000 1.217 133 L HN 0.797 nan 8.230 nan 0.000 0.420 134 K N 4.746 125.241 120.400 0.158 0.000 2.334 134 K HA 0.633 4.953 4.320 0.001 0.000 0.265 134 K C 0.733 177.382 176.600 0.081 0.000 1.039 134 K CA 0.059 56.409 56.287 0.106 0.000 0.920 134 K CB 1.168 33.720 32.500 0.086 0.000 1.160 134 K HN 0.885 nan 8.250 nan 0.000 0.451 135 G N 3.513 112.351 108.800 0.062 0.000 2.889 135 G HA2 -0.384 3.576 3.960 0.001 0.000 0.308 135 G HA3 -0.384 3.576 3.960 0.001 0.000 0.308 135 G C 0.360 175.286 174.900 0.043 0.000 1.248 135 G CA 0.652 45.774 45.100 0.036 0.000 0.982 135 G HN 0.762 nan 8.290 nan 0.000 0.571 136 D N 0.658 121.089 120.400 0.051 0.000 2.520 136 D HA 0.214 4.854 4.640 0.001 0.000 0.223 136 D C 0.561 176.920 176.300 0.099 0.000 1.186 136 D CA 0.201 54.241 54.000 0.066 0.000 0.821 136 D CB 0.524 41.345 40.800 0.036 0.000 1.072 136 D HN 0.560 nan 8.370 nan 0.000 0.518 137 K N 0.814 121.266 120.400 0.085 0.000 2.207 137 K HA 0.525 4.846 4.320 0.001 0.000 0.255 137 K C -0.238 176.420 176.600 0.098 0.000 0.941 137 K CA -0.725 55.600 56.287 0.062 0.000 0.825 137 K CB 2.848 35.354 32.500 0.009 0.000 1.119 137 K HN -0.074 nan 8.250 nan 0.000 0.430 138 L N 1.886 123.153 121.223 0.074 0.000 2.375 138 L HA 0.608 4.949 4.340 0.001 0.000 0.271 138 L C -0.090 176.864 176.870 0.140 0.000 1.107 138 L CA -0.361 54.577 54.840 0.162 0.000 0.806 138 L CB 1.381 43.565 42.059 0.209 0.000 1.146 138 L HN 0.768 nan 8.230 nan 0.000 0.447 139 A N 2.399 125.418 122.820 0.332 0.000 2.606 139 A HA 0.742 5.062 4.320 0.001 0.000 0.293 139 A C -1.424 176.485 177.584 0.542 0.000 1.082 139 A CA -0.472 51.800 52.037 0.391 0.000 0.685 139 A CB 1.813 20.940 19.000 0.212 0.000 1.284 139 A HN 0.308 nan 8.150 nan 0.000 0.408 140 V N 1.508 121.755 119.914 0.555 0.000 2.398 140 V HA 0.663 4.783 4.120 0.001 0.000 0.286 140 V C -0.008 176.273 176.094 0.311 0.000 1.026 140 V CA -0.094 62.493 62.300 0.478 0.000 0.868 140 V CB 1.093 33.184 31.823 0.447 0.000 0.982 140 V HN 1.391 nan 8.190 nan 0.000 0.443 141 V N 2.138 122.234 119.914 0.302 0.000 3.181 141 V HA 1.026 5.147 4.120 0.001 0.000 0.308 141 V C -0.471 175.787 176.094 0.274 0.000 1.214 141 V CA -0.609 61.834 62.300 0.238 0.000 1.053 141 V CB 2.210 34.163 31.823 0.216 0.000 1.069 141 V HN 0.926 nan 8.190 nan 0.000 0.441 142 S N 0.330 116.164 115.700 0.224 0.000 2.569 142 S HA 0.938 5.409 4.470 0.001 0.000 0.280 142 S C -0.467 174.286 174.600 0.254 0.000 1.111 142 S CA 0.011 58.344 58.200 0.223 0.000 0.887 142 S CB 1.950 65.171 63.200 0.035 0.000 1.095 142 S HN 2.083 nan 8.310 nan 0.000 0.476 143 T N -0.858 113.888 114.554 0.320 0.000 2.906 143 T HA 0.864 5.214 4.350 0.001 0.000 0.295 143 T C -0.050 174.768 174.700 0.197 0.000 1.075 143 T CA -0.724 61.535 62.100 0.264 0.000 1.005 143 T CB 1.252 70.332 68.868 0.352 0.000 1.136 143 T HN 1.352 nan 8.240 nan 0.000 0.498 144 A N 2.035 124.936 122.820 0.135 0.000 2.302 144 A HA 0.697 5.018 4.320 0.001 0.000 0.285 144 A C 0.929 178.597 177.584 0.141 0.000 1.105 144 A CA -0.513 51.574 52.037 0.083 0.000 0.816 144 A CB -0.480 18.544 19.000 0.041 0.000 1.067 144 A HN 1.031 nan 8.150 nan 0.000 0.489 145 N N -0.627 118.126 118.700 0.089 0.000 1.276 145 N HA -0.243 4.497 4.740 0.001 0.000 0.137 145 N C 0.328 176.216 175.510 0.630 0.000 0.642 145 N CA 2.132 55.355 53.050 0.289 0.000 0.986 145 N CB -0.913 37.699 38.487 0.208 0.000 1.277 145 N HN 0.631 nan 8.380 nan 0.000 0.495 146 L N 1.132 122.598 121.223 0.405 0.000 3.017 146 L HA 0.257 4.598 4.340 0.001 0.000 0.255 146 L C -0.246 176.664 176.870 0.067 0.000 1.247 146 L CA -0.354 54.602 54.840 0.194 0.000 1.038 146 L CB 0.028 42.068 42.059 -0.031 0.000 1.380 146 L HN 0.232 nan 8.230 nan 0.000 0.548 147 D N 0.336 120.808 120.400 0.121 0.000 2.360 147 D HA 0.234 4.874 4.640 0.001 0.000 0.242 147 D C 0.182 176.493 176.300 0.018 0.000 1.184 147 D CA 0.353 54.381 54.000 0.048 0.000 0.930 147 D CB 1.604 42.442 40.800 0.063 0.000 1.161 147 D HN -0.024 nan 8.370 nan 0.000 0.447 148 S N -0.587 115.044 115.700 -0.116 0.000 2.548 148 S HA 0.468 4.939 4.470 0.001 0.000 0.286 148 S C -2.280 172.097 174.600 -0.372 0.000 1.098 148 S CA -1.576 56.416 58.200 -0.347 0.000 0.930 148 S CB 1.811 64.769 63.200 -0.404 0.000 1.070 148 S HN -0.045 nan 8.310 nan 0.000 0.480 149 P HA 0.044 nan 4.420 nan 0.000 0.222 149 P C 1.165 178.311 177.300 -0.256 0.000 1.147 149 P CA 0.778 63.643 63.100 -0.391 0.000 0.790 149 P CB 0.041 31.431 31.700 -0.515 0.000 0.780 150 L N -2.046 119.002 121.223 -0.292 0.000 2.362 150 L HA -0.057 4.283 4.340 0.001 0.000 0.219 150 L C 2.126 178.933 176.870 -0.106 0.000 1.134 150 L CA 1.076 55.818 54.840 -0.162 0.000 0.807 150 L CB -0.684 41.276 42.059 -0.165 0.000 0.927 150 L HN 0.051 nan 8.230 nan 0.000 0.447 151 M N -0.677 118.851 119.600 -0.119 0.000 2.562 151 M HA 0.125 4.605 4.480 0.001 0.000 0.257 151 M C 0.936 177.207 176.300 -0.048 0.000 1.099 151 M CA 0.572 55.828 55.300 -0.073 0.000 1.099 151 M CB -0.088 32.470 32.600 -0.070 0.000 1.427 151 M HN 0.317 nan 8.290 nan 0.000 0.489 152 G N 0.649 109.418 108.800 -0.052 0.000 2.663 152 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 152 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 152 G C -0.075 174.812 174.900 -0.023 0.000 1.246 152 G CA -0.216 44.866 45.100 -0.029 0.000 0.795 152 G HN 0.407 nan 8.290 nan 0.000 0.627 153 E N 0.139 120.333 120.200 -0.010 0.000 2.106 153 E HA 0.003 4.353 4.350 0.001 0.000 0.192 153 E C 2.800 179.401 176.600 0.002 0.000 0.984 153 E CA 1.798 58.197 56.400 -0.001 0.000 0.806 153 E CB -0.209 29.494 29.700 0.006 0.000 0.750 153 E HN 1.024 nan 8.360 nan 0.000 0.458 154 A N 1.098 123.918 122.820 0.000 0.000 1.908 154 A HA -0.179 4.142 4.320 0.001 0.000 0.218 154 A C 2.036 179.621 177.584 0.001 0.000 1.181 154 A CA 1.271 53.309 52.037 0.002 0.000 0.627 154 A CB -0.348 18.652 19.000 0.002 0.000 0.818 154 A HN 0.275 nan 8.150 nan 0.000 0.445 155 I N -0.067 120.501 120.570 -0.003 0.000 2.270 155 I HA -0.092 4.078 4.170 0.001 0.000 0.239 155 I C 2.688 178.806 176.117 0.002 0.000 1.080 155 I CA 1.963 63.261 61.300 -0.003 0.000 1.383 155 I CB -1.424 36.569 38.000 -0.012 0.000 1.097 155 I HN 0.499 nan 8.210 nan 0.000 0.420 156 S N 0.082 115.779 115.700 -0.004 0.000 2.503 156 S HA 0.185 4.656 4.470 0.001 0.000 0.217 156 S C 1.715 176.327 174.600 0.021 0.000 0.999 156 S CA 0.622 58.826 58.200 0.007 0.000 0.914 156 S CB 0.360 63.551 63.200 -0.016 0.000 0.782 156 S HN 0.623 nan 8.310 nan 0.000 0.520 157 G N 0.473 109.282 108.800 0.015 0.000 2.176 157 G HA2 0.043 4.004 3.960 0.001 0.000 0.253 157 G HA3 0.043 4.004 3.960 0.001 0.000 0.253 157 G C 0.151 175.068 174.900 0.027 0.000 0.979 157 G CA -0.066 45.048 45.100 0.023 0.000 0.641 157 G HN 1.492 nan 8.290 nan 0.000 0.530 158 A N -1.127 121.702 122.820 0.014 0.000 2.593 158 A HA 1.063 5.384 4.320 0.001 0.000 0.290 158 A C -0.065 177.506 177.584 -0.022 0.000 1.126 158 A CA 0.617 52.661 52.037 0.012 0.000 0.695 158 A CB 1.458 20.475 19.000 0.029 0.000 1.290 158 A HN 2.020 nan 8.150 nan 0.000 0.414 159 S N -1.062 114.628 115.700 -0.017 0.000 2.638 159 S HA 0.967 5.437 4.470 0.001 0.000 0.274 159 S C -0.162 174.430 174.600 -0.014 0.000 1.157 159 S CA -0.050 58.133 58.200 -0.028 0.000 0.826 159 S CB 1.102 64.301 63.200 -0.002 0.000 1.139 159 S HN 2.852 nan 8.310 nan 0.000 0.474 160 G N -0.061 108.737 108.800 -0.004 0.000 2.406 160 G HA2 0.290 4.251 3.960 0.001 0.000 0.680 160 G HA3 0.290 4.251 3.960 0.001 0.000 0.680 160 G C -1.366 173.568 174.900 0.057 0.000 1.338 160 G CA -0.781 44.350 45.100 0.052 0.000 0.941 160 G HN 1.445 nan 8.290 nan 0.000 0.633 161 F N 2.612 122.553 119.950 -0.015 0.000 2.424 161 F HA 0.624 5.152 4.527 0.001 0.000 0.356 161 F C -1.877 173.931 175.800 0.012 0.000 1.110 161 F CA -2.516 55.472 58.000 -0.019 0.000 1.161 161 F CB 1.439 40.449 39.000 0.018 0.000 1.115 161 F HN 0.234 nan 8.300 nan 0.000 0.507 162 P HA 0.045 nan 4.420 nan 0.000 0.271 162 P C 0.457 177.493 177.300 -0.439 0.000 1.233 162 P CA 0.119 62.958 63.100 -0.436 0.000 0.764 162 P CB 0.620 32.022 31.700 -0.496 0.000 0.825 163 I N 2.547 123.105 120.570 -0.019 0.000 2.628 163 I HA 0.188 4.359 4.170 0.001 0.000 0.255 163 I C 1.069 177.276 176.117 0.151 0.000 1.119 163 I CA 1.482 62.843 61.300 0.101 0.000 1.448 163 I CB -0.386 37.754 38.000 0.232 0.000 1.133 163 I HN 0.384 nan 8.210 nan 0.000 0.438 164 M N 0.055 119.810 119.600 0.258 0.000 2.643 164 M HA 0.552 5.033 4.480 0.001 0.000 0.276 164 M C -1.777 174.802 176.300 0.465 0.000 1.200 164 M CA -0.303 55.170 55.300 0.288 0.000 0.863 164 M CB 2.096 34.789 32.600 0.155 0.000 1.711 164 M HN 0.060 nan 8.290 nan 0.000 0.492 165 G N 1.849 110.902 108.800 0.421 0.000 2.692 165 G HA2 0.660 4.621 3.960 0.001 0.000 0.291 165 G HA3 0.660 4.621 3.960 0.001 0.000 0.291 165 G C -2.747 172.248 174.900 0.158 0.000 1.423 165 G CA -0.639 44.619 45.100 0.262 0.000 0.843 165 G HN 0.781 nan 8.290 nan 0.000 0.486 166 L N 0.734 121.781 121.223 -0.294 0.000 2.381 166 L HA 0.621 4.962 4.340 0.001 0.000 0.274 166 L C -1.016 174.902 176.870 -1.586 0.000 0.988 166 L CA -0.816 53.540 54.840 -0.807 0.000 0.824 166 L CB 2.023 43.512 42.059 -0.949 0.000 1.263 166 L HN 0.486 nan 8.230 nan 0.000 0.410 167 D N 3.313 122.476 120.400 -2.062 0.000 2.343 167 D HA 0.200 4.840 4.640 0.001 0.000 0.255 167 D C 0.511 176.193 176.300 -1.030 0.000 1.187 167 D CA 0.092 52.607 54.000 -2.476 0.000 0.875 167 D CB 1.250 40.585 40.800 -2.441 0.000 1.136 167 D HN 0.406 nan 8.370 nan 0.000 0.469 168 V N 1.618 121.105 119.914 -0.711 0.000 3.121 168 V HA 0.391 4.512 4.120 0.001 0.000 0.344 168 V C 0.102 176.089 176.094 -0.179 0.000 1.390 168 V CA -1.040 61.092 62.300 -0.280 0.000 1.177 168 V CB -1.117 30.548 31.823 -0.263 0.000 1.163 168 V HN 0.267 nan 8.190 nan 0.000 0.484 169 W N 1.449 122.383 121.300 -0.611 0.000 2.170 169 W HA 0.380 5.040 4.660 0.000 0.000 0.336 169 W C 1.557 177.570 176.519 -0.843 0.000 1.283 169 W CA -0.041 56.895 57.345 -0.682 0.000 1.224 169 W CB 0.574 29.434 29.460 -1.000 0.000 1.132 169 W HN 0.260 nan 8.180 nan 0.000 0.571 170 E N 0.456 120.294 120.200 -0.605 0.000 2.204 170 E HA -0.277 4.074 4.350 0.001 0.000 0.195 170 E C 1.930 178.063 176.600 -0.778 0.000 0.990 170 E CA 1.524 57.358 56.400 -0.945 0.000 0.821 170 E CB -0.237 29.096 29.700 -0.612 0.000 0.750 170 E HN 0.634 nan 8.360 nan 0.000 0.477 171 H N -0.652 118.172 119.070 -0.411 0.000 2.489 171 H HA 0.119 4.675 4.556 0.000 0.000 0.293 171 H C 1.818 176.853 175.328 -0.489 0.000 1.066 171 H CA 0.795 56.619 56.048 -0.372 0.000 1.305 171 H CB -0.006 29.508 29.762 -0.413 0.000 1.386 171 H HN 0.119 nan 8.280 nan 0.000 0.551 172 A N 1.020 123.506 122.820 -0.557 0.000 2.119 172 A HA -0.076 4.245 4.320 0.001 0.000 0.217 172 A C 1.374 178.681 177.584 -0.462 0.000 1.153 172 A CA 0.960 52.706 52.037 -0.486 0.000 0.692 172 A CB -0.562 18.150 19.000 -0.480 0.000 0.799 172 A HN 0.769 nan 8.150 nan 0.000 0.458 173 Y N -7.331 112.654 120.300 -0.525 0.000 2.729 173 Y HA 0.388 4.938 4.550 0.000 0.000 0.266 173 Y C 1.243 177.095 175.900 -0.081 0.000 1.064 173 Y CA -0.860 56.974 58.100 -0.443 0.000 1.251 173 Y CB -0.425 37.335 38.460 -1.167 0.000 1.379 173 Y HN 0.004 nan 8.280 nan 0.000 0.569 174 Y N 1.576 121.666 120.300 -0.349 0.000 2.242 174 Y HA -0.106 4.446 4.550 0.003 0.000 0.291 174 Y C 2.062 177.939 175.900 -0.038 0.000 1.137 174 Y CA 1.998 60.001 58.100 -0.162 0.000 1.181 174 Y CB -0.105 38.203 38.460 -0.253 0.000 0.989 174 Y HN 0.226 nan 8.280 nan 0.000 0.527 175 L N -0.161 121.082 121.223 0.033 0.000 2.042 175 L HA -0.272 4.068 4.340 0.001 0.000 0.210 175 L C 2.459 179.272 176.870 -0.094 0.000 1.076 175 L CA 2.066 56.903 54.840 -0.005 0.000 0.749 175 L CB -0.438 41.631 42.059 0.016 0.000 0.893 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 K N -0.516 119.803 120.400 -0.135 0.000 2.244 176 K HA -0.006 4.315 4.320 0.001 0.000 0.200 176 K C 1.631 177.938 176.600 -0.489 0.000 1.052 176 K CA 0.667 56.739 56.287 -0.357 0.000 0.980 176 K CB 0.226 32.397 32.500 -0.548 0.000 0.838 176 K HN 0.114 nan 8.250 nan 0.000 0.481 177 F N 1.313 121.223 119.950 -0.066 0.000 2.704 177 F HA 0.206 4.735 4.527 0.003 0.000 0.304 177 F C 0.645 176.322 175.800 -0.204 0.000 1.094 177 F CA -0.576 57.380 58.000 -0.073 0.000 1.275 177 F CB 0.315 39.313 39.000 -0.004 0.000 1.073 177 F HN -0.034 nan 8.300 nan 0.000 0.586 178 Q N 0.913 120.509 119.800 -0.339 0.000 1.932 178 Q HA -0.363 3.977 4.340 0.001 0.000 0.407 178 Q C 1.547 177.224 176.000 -0.537 0.000 0.787 178 Q CA 2.018 57.200 55.803 -1.035 0.000 0.852 178 Q CB -1.264 27.126 28.738 -0.579 0.000 3.472 178 Q HN 0.448 nan 8.270 nan 0.000 0.793 179 N N 0.886 119.463 118.700 -0.205 0.000 2.512 179 N HA -0.120 4.621 4.740 0.001 0.000 0.183 179 N C -0.069 175.474 175.510 0.054 0.000 1.073 179 N CA 0.950 54.055 53.050 0.092 0.000 0.911 179 N CB -0.109 38.432 38.487 0.089 0.000 0.964 179 N HN 0.347 nan 8.380 nan 0.000 0.447 180 R N 1.549 122.060 120.500 0.019 0.000 4.576 180 R HA 0.133 4.474 4.340 0.001 0.000 0.185 180 R C 1.395 177.592 176.300 -0.171 0.000 1.837 180 R CA -0.200 55.892 56.100 -0.013 0.000 1.520 180 R CB -0.056 30.288 30.300 0.074 0.000 1.403 180 R HN 0.271 nan 8.270 nan 0.000 0.831 181 R N 1.529 121.832 120.500 -0.328 0.000 2.105 181 R HA -0.113 4.227 4.340 0.001 0.000 0.239 181 R C -0.866 175.190 176.300 -0.406 0.000 1.135 181 R CA 1.363 57.059 56.100 -0.674 0.000 0.967 181 R CB -0.497 29.436 30.300 -0.611 0.000 0.861 181 R HN 0.240 nan 8.270 nan 0.000 0.442 182 P HA -0.113 nan 4.420 nan 0.000 0.216 182 P C 0.297 177.506 177.300 -0.151 0.000 1.150 182 P CA 1.305 64.310 63.100 -0.159 0.000 0.837 182 P CB -0.016 31.635 31.700 -0.082 0.000 0.786 183 D N -1.972 118.345 120.400 -0.139 0.000 2.144 183 D HA -0.177 4.464 4.640 0.001 0.000 0.200 183 D C 1.827 177.928 176.300 -0.333 0.000 0.978 183 D CA 1.060 55.015 54.000 -0.074 0.000 0.833 183 D CB -0.932 39.958 40.800 0.149 0.000 0.961 183 D HN 0.211 nan 8.370 nan 0.000 0.470 184 Y N 1.810 121.530 120.300 -0.967 0.000 2.145 184 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 184 Y C 2.020 177.606 175.900 -0.523 0.000 1.145 184 Y CA 1.136 58.452 58.100 -1.306 0.000 1.148 184 Y CB -0.295 37.351 38.460 -1.355 0.000 0.981 184 Y HN -0.153 nan 8.280 nan 0.000 0.507 185 I N 0.585 120.828 120.570 -0.545 0.000 2.208 185 I HA -0.285 3.885 4.170 0.001 0.000 0.245 185 I C 2.207 178.113 176.117 -0.352 0.000 1.097 185 I CA 1.468 62.468 61.300 -0.500 0.000 1.363 185 I CB -1.210 36.610 38.000 -0.301 0.000 1.051 185 I HN 0.237 nan 8.210 nan 0.000 0.413 186 K N 0.728 121.039 120.400 -0.150 0.000 2.057 186 K HA -0.134 4.186 4.320 0.001 0.000 0.206 186 K C 1.918 178.542 176.600 0.039 0.000 1.050 186 K CA 0.929 57.250 56.287 0.057 0.000 0.935 186 K CB -0.260 32.303 32.500 0.105 0.000 0.715 186 K HN 0.313 nan 8.250 nan 0.000 0.439 187 E N 0.214 120.422 120.200 0.013 0.000 2.153 187 E HA -0.148 4.202 4.350 0.001 0.000 0.194 187 E C 1.769 178.323 176.600 -0.077 0.000 0.988 187 E CA 0.454 56.913 56.400 0.098 0.000 0.811 187 E CB -0.329 29.603 29.700 0.387 0.000 0.746 187 E HN 0.221 nan 8.360 nan 0.000 0.466 188 F N 0.163 119.910 119.950 -0.339 0.000 2.126 188 F HA -0.214 4.313 4.527 0.000 0.000 0.299 188 F C 1.806 177.296 175.800 -0.516 0.000 1.096 188 F CA 1.411 59.102 58.000 -0.515 0.000 1.255 188 F CB -0.653 37.940 39.000 -0.678 0.000 0.997 188 F HN 0.028 nan 8.300 nan 0.000 0.479 189 W N 0.697 121.790 121.300 -0.345 0.000 2.364 189 W HA -0.225 4.435 4.660 -0.001 0.000 0.281 189 W C 2.089 178.353 176.519 -0.425 0.000 1.219 189 W CA 0.721 57.828 57.345 -0.397 0.000 1.220 189 W CB -0.529 28.840 29.460 -0.151 0.000 1.127 189 W HN -0.012 nan 8.180 nan 0.000 0.556 190 N N 0.020 118.546 118.700 -0.290 0.000 2.457 190 N HA -0.081 4.659 4.740 0.001 0.000 0.180 190 N C 1.444 176.628 175.510 -0.544 0.000 1.050 190 N CA 1.668 54.435 53.050 -0.472 0.000 0.906 190 N CB -0.053 37.855 38.487 -0.965 0.000 0.968 190 N HN 0.236 nan 8.380 nan 0.000 0.445 191 V N -2.716 116.807 119.914 -0.651 0.000 3.477 191 V HA 0.293 4.414 4.120 0.001 0.000 0.297 191 V C 0.694 176.373 176.094 -0.693 0.000 1.433 191 V CA -0.449 61.477 62.300 -0.623 0.000 1.052 191 V CB 0.024 31.405 31.823 -0.736 0.000 0.895 191 V HN -0.146 nan 8.190 nan 0.000 0.438 192 V N 3.247 122.589 119.914 -0.953 0.000 2.529 192 V HA 0.310 4.431 4.120 0.001 0.000 0.292 192 V C 0.461 176.049 176.094 -0.842 0.000 1.028 192 V CA 0.205 61.840 62.300 -1.109 0.000 1.074 192 V CB 0.790 31.660 31.823 -1.588 0.000 0.958 192 V HN 0.669 nan 8.190 nan 0.000 0.481 193 N N 6.608 124.978 118.700 -0.549 0.000 2.508 193 N HA 0.118 4.858 4.740 0.001 0.000 0.253 193 N C 0.489 175.844 175.510 -0.259 0.000 1.145 193 N CA 0.083 52.951 53.050 -0.303 0.000 0.973 193 N CB 0.027 38.440 38.487 -0.123 0.000 1.305 193 N HN 0.833 nan 8.380 nan 0.000 0.506 194 W N 1.611 122.879 121.300 -0.053 0.000 2.425 194 W HA -0.069 4.591 4.660 -0.000 0.000 0.277 194 W C 1.449 177.967 176.519 -0.001 0.000 1.231 194 W CA -0.141 57.184 57.345 -0.033 0.000 1.248 194 W CB 0.369 29.797 29.460 -0.052 0.000 1.117 194 W HN 0.433 nan 8.180 nan 0.000 0.568 195 D N 0.162 120.681 120.400 0.198 0.000 2.117 195 D HA -0.193 4.448 4.640 0.001 0.000 0.198 195 D C 1.816 178.197 176.300 0.136 0.000 0.982 195 D CA 1.536 55.624 54.000 0.147 0.000 0.828 195 D CB -0.508 40.353 40.800 0.102 0.000 0.967 195 D HN 0.158 nan 8.370 nan 0.000 0.464 196 E N 1.111 121.375 120.200 0.106 0.000 2.106 196 E HA -0.059 4.291 4.350 0.001 0.000 0.192 196 E C 1.887 178.571 176.600 0.141 0.000 0.984 196 E CA 1.253 57.718 56.400 0.107 0.000 0.806 196 E CB -0.289 29.458 29.700 0.079 0.000 0.750 196 E HN 0.144 nan 8.360 nan 0.000 0.458 197 A N 0.808 123.715 122.820 0.146 0.000 1.902 197 A HA -0.057 4.264 4.320 0.001 0.000 0.217 197 A C 2.445 180.188 177.584 0.265 0.000 1.181 197 A CA 2.100 54.256 52.037 0.199 0.000 0.623 197 A CB -1.035 18.101 19.000 0.226 0.000 0.818 197 A HN 0.380 nan 8.150 nan 0.000 0.443 198 A N -0.100 122.874 122.820 0.257 0.000 1.902 198 A HA 0.151 4.472 4.320 0.001 0.000 0.217 198 A C 2.528 180.272 177.584 0.267 0.000 1.181 198 A CA 2.160 54.354 52.037 0.262 0.000 0.623 198 A CB -1.089 18.027 19.000 0.194 0.000 0.818 198 A HN 1.082 nan 8.150 nan 0.000 0.443 199 A N -0.087 122.854 122.820 0.202 0.000 1.883 199 A HA -0.207 4.114 4.320 0.001 0.000 0.217 199 A C 2.254 179.958 177.584 0.199 0.000 1.186 199 A CA 1.688 53.826 52.037 0.167 0.000 0.624 199 A CB -0.502 18.579 19.000 0.134 0.000 0.822 199 A HN 0.566 nan 8.150 nan 0.000 0.444 200 R N -2.140 118.513 120.500 0.254 0.000 2.092 200 R HA -0.083 4.258 4.340 0.001 0.000 0.231 200 R C 1.987 178.545 176.300 0.431 0.000 1.119 200 R CA 1.437 57.748 56.100 0.352 0.000 0.970 200 R CB -0.460 30.035 30.300 0.324 0.000 0.864 200 R HN 0.591 nan 8.270 nan 0.000 0.440 201 F N 1.542 121.629 119.950 0.229 0.000 2.186 201 F HA -0.086 4.442 4.527 0.001 0.000 0.299 201 F C 2.184 178.054 175.800 0.117 0.000 1.090 201 F CA 1.063 59.178 58.000 0.192 0.000 1.307 201 F CB -0.344 38.743 39.000 0.145 0.000 1.019 201 F HN -0.041 nan 8.300 nan 0.000 0.489 202 A N 0.469 123.301 122.820 0.020 0.000 1.873 202 A HA 0.000 4.321 4.320 0.001 0.000 0.215 202 A C 2.444 179.949 177.584 -0.133 0.000 1.186 202 A CA 1.698 53.668 52.037 -0.112 0.000 0.616 202 A CB -1.579 17.432 19.000 0.018 0.000 0.823 202 A HN 0.461 nan 8.150 nan 0.000 0.442 203 A N -1.319 121.473 122.820 -0.045 0.000 1.972 203 A HA -0.085 4.236 4.320 0.001 0.000 0.219 203 A C 1.478 178.938 177.584 -0.208 0.000 1.169 203 A CA 1.930 53.917 52.037 -0.083 0.000 0.635 203 A CB -0.439 18.555 19.000 -0.010 0.000 0.810 203 A HN 0.559 nan 8.150 nan 0.000 0.446 204 K N -3.139 117.112 120.400 -0.248 0.000 3.495 204 K HA -0.245 4.075 4.320 0.001 0.000 0.315 204 K C 0.006 176.129 176.600 -0.796 0.000 1.301 204 K CA 1.696 57.747 56.287 -0.393 0.000 0.985 204 K CB -0.850 31.465 32.500 -0.307 0.000 1.244 204 K HN 0.511 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.821 120.400 -0.966 0.000 2.780 205 K HA 0.000 4.321 4.320 0.001 0.000 0.191 205 K CA 0.000 55.671 56.287 -1.026 0.000 0.838 205 K CB 0.000 32.224 32.500 -0.460 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543