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 1jh6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEVKKDVYS VWALPDEESE PRFKKLMEAL RSEFTGPRFV PHVTVAVSAY DATA SEQUENCE LTADEAKKMF ESAcDGLKAY TATVDRVSTG TFFFQCVFLL LQTTPEVMEA DATA SEQUENCE GEHCKNHFNC STTTPYMPHL SLLYAELTEE EKKNAQEKAY TLDSSLDGLS DATA SEQUENCE FRLNRLALCK TDTEDKTLET WETVAVcNLN P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 0.483 120.685 120.200 0.003 0.000 2.941 2 E HA 0.252 4.602 4.350 -0.001 0.000 0.180 2 E C -0.562 176.042 176.600 0.007 0.000 1.130 2 E CA 0.436 56.838 56.400 0.004 0.000 1.243 2 E CB 0.442 30.144 29.700 0.002 0.000 1.582 2 E HN 0.583 nan 8.360 nan 0.000 0.499 3 E N 1.919 122.126 120.200 0.010 0.000 2.180 3 E HA 0.091 4.440 4.350 -0.001 0.000 0.283 3 E C 0.897 177.510 176.600 0.020 0.000 1.061 3 E CA -0.088 56.323 56.400 0.017 0.000 0.861 3 E CB 1.530 31.243 29.700 0.021 0.000 1.056 3 E HN 0.038 nan 8.360 nan 0.000 0.407 4 V N 1.224 121.150 119.914 0.020 0.000 3.431 4 V HA 0.147 4.266 4.120 -0.001 0.000 0.253 4 V C 0.810 176.919 176.094 0.025 0.000 1.184 4 V CA 0.104 62.414 62.300 0.016 0.000 1.104 4 V CB -0.055 31.772 31.823 0.007 0.000 0.799 4 V HN 0.336 nan 8.190 nan 0.000 0.462 5 K N 2.104 122.526 120.400 0.036 0.000 2.322 5 K HA 0.395 4.714 4.320 -0.001 0.000 0.283 5 K C -0.506 176.147 176.600 0.088 0.000 1.042 5 K CA -0.191 56.127 56.287 0.051 0.000 0.958 5 K CB 0.531 33.059 32.500 0.047 0.000 0.984 5 K HN 0.462 nan 8.250 nan 0.000 0.473 6 K N 3.269 123.740 120.400 0.119 0.000 2.469 6 K HA 0.376 4.696 4.320 -0.001 0.000 0.254 6 K C -1.390 175.366 176.600 0.261 0.000 0.939 6 K CA -0.973 55.439 56.287 0.209 0.000 0.812 6 K CB 1.929 34.577 32.500 0.246 0.000 1.301 6 K HN 0.618 nan 8.250 nan 0.000 0.433 7 D N 0.630 121.100 120.400 0.118 0.000 2.570 7 D HA 0.247 4.886 4.640 -0.001 0.000 0.244 7 D C -0.914 175.053 176.300 -0.555 0.000 1.178 7 D CA -0.574 53.276 54.000 -0.250 0.000 0.881 7 D CB 2.499 43.003 40.800 -0.493 0.000 1.453 7 D HN 0.048 nan 8.370 nan 0.000 0.447 8 V N 1.493 120.952 119.914 -0.758 0.000 2.465 8 V HA 0.258 4.378 4.120 -0.001 0.000 0.279 8 V C -0.797 174.897 176.094 -0.667 0.000 1.045 8 V CA -0.133 61.783 62.300 -0.639 0.000 0.938 8 V CB 0.261 31.725 31.823 -0.599 0.000 0.986 8 V HN 0.386 nan 8.190 nan 0.000 0.467 9 Y N 1.714 121.851 120.300 -0.271 0.000 2.468 9 Y HA 0.560 5.109 4.550 -0.001 0.000 0.342 9 Y C 0.548 176.218 175.900 -0.383 0.000 1.021 9 Y CA -0.431 57.480 58.100 -0.316 0.000 1.079 9 Y CB 2.266 40.585 38.460 -0.235 0.000 1.226 9 Y HN 0.526 nan 8.280 nan 0.000 0.460 10 S N 1.467 116.961 115.700 -0.344 0.000 2.501 10 S HA 0.679 5.148 4.470 -0.001 0.000 0.301 10 S C -1.082 173.229 174.600 -0.482 0.000 1.096 10 S CA -0.759 57.210 58.200 -0.384 0.000 1.063 10 S CB 1.335 64.275 63.200 -0.434 0.000 1.042 10 S HN 0.335 nan 8.310 nan 0.000 0.494 11 V N 3.571 123.292 119.914 -0.322 0.000 2.417 11 V HA 0.510 4.629 4.120 -0.001 0.000 0.291 11 V C -1.094 175.093 176.094 0.156 0.000 1.024 11 V CA -0.698 61.465 62.300 -0.228 0.000 0.861 11 V CB 1.069 32.703 31.823 -0.315 0.000 0.985 11 V HN 0.784 nan 8.190 nan 0.000 0.436 12 W N 2.237 123.544 121.300 0.012 0.000 2.632 12 W HA 0.797 5.457 4.660 -0.001 0.000 0.328 12 W C 0.084 176.705 176.519 0.169 0.000 1.044 12 W CA -1.537 55.867 57.345 0.099 0.000 1.225 12 W CB 1.931 31.429 29.460 0.065 0.000 1.396 12 W HN 0.626 nan 8.180 nan 0.000 0.499 13 A N 4.282 127.351 122.820 0.415 0.000 2.290 13 A HA 0.815 5.134 4.320 -0.001 0.000 0.310 13 A C -0.841 176.904 177.584 0.270 0.000 1.202 13 A CA -0.541 51.683 52.037 0.312 0.000 0.837 13 A CB 0.419 19.602 19.000 0.304 0.000 1.139 13 A HN 0.623 nan 8.150 nan 0.000 0.509 14 L N 4.409 125.772 121.223 0.234 0.000 2.317 14 L HA 0.449 4.789 4.340 -0.001 0.000 0.281 14 L C -2.041 174.935 176.870 0.177 0.000 1.024 14 L CA -2.215 52.755 54.840 0.216 0.000 0.810 14 L CB 2.013 44.209 42.059 0.229 0.000 1.240 14 L HN 0.523 nan 8.230 nan 0.000 0.427 15 P HA 0.012 nan 4.420 nan 0.000 0.269 15 P C -1.167 176.236 177.300 0.172 0.000 1.215 15 P CA -0.378 62.881 63.100 0.265 0.000 0.780 15 P CB 0.565 32.429 31.700 0.273 0.000 0.898 16 D N 0.376 120.870 120.400 0.156 0.000 2.384 16 D HA -0.064 4.576 4.640 -0.001 0.000 0.244 16 D C 1.299 177.633 176.300 0.058 0.000 1.251 16 D CA -0.359 53.696 54.000 0.091 0.000 0.961 16 D CB 0.062 40.906 40.800 0.073 0.000 1.116 16 D HN 0.552 nan 8.370 nan 0.000 0.484 17 E N -0.525 119.698 120.200 0.039 0.000 2.219 17 E HA -0.332 4.018 4.350 -0.001 0.000 0.198 17 E C 1.425 178.019 176.600 -0.011 0.000 0.998 17 E CA 1.667 58.078 56.400 0.018 0.000 0.818 17 E CB -0.404 29.307 29.700 0.018 0.000 0.741 17 E HN 0.758 nan 8.360 nan 0.000 0.477 18 E N 1.296 121.487 120.200 -0.015 0.000 2.122 18 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 18 E C 2.057 178.590 176.600 -0.112 0.000 0.977 18 E CA 1.216 57.588 56.400 -0.047 0.000 0.820 18 E CB -0.108 29.575 29.700 -0.028 0.000 0.770 18 E HN 0.323 nan 8.360 nan 0.000 0.462 19 S N 0.424 116.049 115.700 -0.124 0.000 2.458 19 S HA -0.065 4.404 4.470 -0.001 0.000 0.223 19 S C 2.007 176.315 174.600 -0.487 0.000 1.019 19 S CA 0.486 58.479 58.200 -0.345 0.000 0.937 19 S CB 0.033 63.100 63.200 -0.222 0.000 0.788 19 S HN 0.313 nan 8.310 nan 0.000 0.511 20 E N 2.428 122.523 120.200 -0.175 0.000 2.086 20 E HA -0.147 4.203 4.350 -0.001 0.000 0.200 20 E C -0.858 175.667 176.600 -0.126 0.000 1.012 20 E CA 1.753 58.110 56.400 -0.073 0.000 0.812 20 E CB -1.001 28.707 29.700 0.013 0.000 0.743 20 E HN 0.432 nan 8.360 nan 0.000 0.453 21 P HA -0.161 nan 4.420 nan 0.000 0.216 21 P C 1.249 178.448 177.300 -0.169 0.000 1.150 21 P CA 1.248 64.276 63.100 -0.120 0.000 0.837 21 P CB -0.169 31.471 31.700 -0.100 0.000 0.786 22 R N -0.957 119.365 120.500 -0.297 0.000 2.081 22 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 22 R C 2.136 178.271 176.300 -0.274 0.000 1.131 22 R CA 1.525 57.419 56.100 -0.342 0.000 0.960 22 R CB -0.714 29.263 30.300 -0.539 0.000 0.856 22 R HN 0.215 nan 8.270 nan 0.000 0.436 23 F N 0.441 120.283 119.950 -0.180 0.000 2.128 23 F HA -0.128 4.399 4.527 -0.001 0.000 0.295 23 F C 2.510 178.183 175.800 -0.212 0.000 1.100 23 F CA 0.601 58.465 58.000 -0.226 0.000 1.260 23 F CB -0.139 38.681 39.000 -0.299 0.000 1.009 23 F HN -0.016 nan 8.300 nan 0.000 0.476 24 K N 1.339 121.735 120.400 -0.008 0.000 2.097 24 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 24 K C 1.640 178.184 176.600 -0.094 0.000 1.049 24 K CA 1.480 57.718 56.287 -0.082 0.000 0.933 24 K CB -0.217 32.245 32.500 -0.063 0.000 0.717 24 K HN 0.078 nan 8.250 nan 0.000 0.442 25 K N -0.341 120.011 120.400 -0.080 0.000 2.097 25 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 25 K C 1.851 178.409 176.600 -0.069 0.000 1.050 25 K CA 1.028 57.272 56.287 -0.073 0.000 0.938 25 K CB -0.181 32.277 32.500 -0.071 0.000 0.718 25 K HN 0.045 nan 8.250 nan 0.000 0.442 26 L N 1.077 122.261 121.223 -0.064 0.000 2.056 26 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 26 L C 2.006 178.821 176.870 -0.091 0.000 1.078 26 L CA 1.650 56.453 54.840 -0.061 0.000 0.749 26 L CB -0.301 41.737 42.059 -0.036 0.000 0.901 26 L HN 0.176 nan 8.230 nan 0.000 0.433 27 M N -1.251 118.265 119.600 -0.140 0.000 2.175 27 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 27 M C 2.068 178.264 176.300 -0.173 0.000 1.063 27 M CA 1.338 56.504 55.300 -0.224 0.000 1.119 27 M CB -0.345 32.015 32.600 -0.400 0.000 1.377 27 M HN 0.150 nan 8.290 nan 0.000 0.415 28 E N 0.405 120.524 120.200 -0.136 0.000 2.072 28 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 28 E C 2.177 178.745 176.600 -0.054 0.000 0.985 28 E CA 1.561 57.905 56.400 -0.093 0.000 0.801 28 E CB -0.316 29.338 29.700 -0.077 0.000 0.750 28 E HN 0.497 nan 8.360 nan 0.000 0.452 29 A N 1.147 123.941 122.820 -0.043 0.000 1.902 29 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 29 A C 2.401 180.000 177.584 0.025 0.000 1.181 29 A CA 1.089 53.116 52.037 -0.017 0.000 0.623 29 A CB -0.705 18.287 19.000 -0.014 0.000 0.818 29 A HN 0.174 nan 8.150 nan 0.000 0.443 30 L N -0.455 120.794 121.223 0.043 0.000 2.056 30 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 30 L C 2.840 179.830 176.870 0.201 0.000 1.078 30 L CA 1.748 56.689 54.840 0.169 0.000 0.749 30 L CB -0.475 41.611 42.059 0.046 0.000 0.901 30 L HN 0.601 nan 8.230 nan 0.000 0.433 31 R N 0.129 120.664 120.500 0.059 0.000 2.148 31 R HA -0.093 4.246 4.340 -0.001 0.000 0.223 31 R C 2.220 178.540 176.300 0.033 0.000 1.088 31 R CA 1.427 57.559 56.100 0.052 0.000 0.985 31 R CB -0.475 29.823 30.300 -0.004 0.000 0.880 31 R HN 0.343 nan 8.270 nan 0.000 0.451 32 S N -0.236 115.464 115.700 0.001 0.000 2.489 32 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 32 S C 1.696 176.250 174.600 -0.076 0.000 0.995 32 S CA 0.885 59.067 58.200 -0.030 0.000 0.934 32 S CB 0.215 63.394 63.200 -0.035 0.000 0.771 32 S HN 0.647 nan 8.310 nan 0.000 0.522 33 E N -0.470 119.663 120.200 -0.112 0.000 2.330 33 E HA 0.189 4.538 4.350 -0.001 0.000 0.200 33 E C 0.565 176.820 176.600 -0.575 0.000 0.922 33 E CA 0.166 56.359 56.400 -0.346 0.000 0.935 33 E CB 0.145 29.569 29.700 -0.461 0.000 0.917 33 E HN 0.615 nan 8.360 nan 0.000 0.491 34 F N 0.652 120.586 119.950 -0.027 0.000 2.706 34 F HA 0.273 4.799 4.527 -0.001 0.000 0.308 34 F C -0.293 175.500 175.800 -0.012 0.000 1.095 34 F CA 0.257 58.244 58.000 -0.022 0.000 1.244 34 F CB 1.047 40.027 39.000 -0.034 0.000 1.063 34 F HN -0.268 nan 8.300 nan 0.000 0.582 35 T N 0.729 115.342 114.554 0.098 0.000 1.451 35 T HA 0.199 4.548 4.350 -0.001 0.000 0.669 35 T C -0.098 174.664 174.700 0.102 0.000 0.957 35 T CA 0.411 62.556 62.100 0.076 0.000 3.547 35 T CB -1.280 67.622 68.868 0.056 0.000 2.038 35 T HN 0.710 nan 8.240 nan 0.000 0.411 36 G N 3.150 112.004 108.800 0.091 0.000 2.660 36 G HA2 0.847 4.807 3.960 -0.001 0.000 0.290 36 G HA3 0.847 4.807 3.960 -0.001 0.000 0.290 36 G C -3.120 171.855 174.900 0.125 0.000 1.432 36 G CA -1.085 44.081 45.100 0.110 0.000 0.807 36 G HN 0.530 nan 8.290 nan 0.000 0.485 37 P HA 0.324 nan 4.420 nan 0.000 0.276 37 P C -0.410 177.030 177.300 0.233 0.000 1.244 37 P CA -0.512 62.705 63.100 0.196 0.000 0.801 37 P CB 1.220 33.050 31.700 0.217 0.000 1.006 38 R N 1.467 122.070 120.500 0.171 0.000 2.459 38 R HA 0.675 5.015 4.340 -0.001 0.000 0.281 38 R C -0.490 175.982 176.300 0.286 0.000 1.050 38 R CA -0.381 55.779 56.100 0.101 0.000 1.055 38 R CB 0.249 30.583 30.300 0.056 0.000 1.045 38 R HN 0.514 nan 8.270 nan 0.000 0.495 39 F N -1.147 118.840 119.950 0.061 0.000 2.817 39 F HA 0.471 4.998 4.527 -0.001 0.000 0.317 39 F C -1.171 174.707 175.800 0.130 0.000 1.168 39 F CA -1.561 56.535 58.000 0.160 0.000 0.911 39 F CB 0.448 39.595 39.000 0.246 0.000 1.337 39 F HN 0.371 nan 8.300 nan 0.000 0.464 40 V N -0.615 119.512 119.914 0.354 0.000 2.644 40 V HA 0.728 4.847 4.120 -0.001 0.000 0.295 40 V C -2.570 173.645 176.094 0.202 0.000 1.053 40 V CA -2.300 60.115 62.300 0.192 0.000 0.987 40 V CB 0.943 32.932 31.823 0.277 0.000 1.006 40 V HN 0.729 nan 8.190 nan 0.000 0.472 41 P HA 0.219 nan 4.420 nan 0.000 0.267 41 P C -0.800 176.522 177.300 0.037 0.000 1.205 41 P CA 0.762 63.840 63.100 -0.037 0.000 0.765 41 P CB 0.090 31.764 31.700 -0.044 0.000 0.828 42 H N -0.071 118.855 119.070 -0.240 0.000 3.042 42 H HA 0.417 4.973 4.556 -0.001 0.000 0.346 42 H C -1.884 173.261 175.328 -0.306 0.000 1.294 42 H CA -1.077 54.795 56.048 -0.294 0.000 1.141 42 H CB 0.676 30.002 29.762 -0.727 0.000 1.872 42 H HN 0.065 nan 8.280 nan 0.000 0.541 43 V N 2.419 122.271 119.914 -0.104 0.000 2.325 43 V HA 0.164 4.283 4.120 -0.001 0.000 0.280 43 V C 0.303 176.443 176.094 0.076 0.000 1.016 43 V CA -0.536 61.707 62.300 -0.095 0.000 0.818 43 V CB 1.003 32.879 31.823 0.089 0.000 1.019 43 V HN 0.879 nan 8.190 nan 0.000 0.434 44 T N 4.181 118.742 114.554 0.012 0.000 2.902 44 T HA 0.162 4.511 4.350 -0.001 0.000 0.301 44 T C 1.109 175.992 174.700 0.304 0.000 1.012 44 T CA 0.353 62.602 62.100 0.249 0.000 1.151 44 T CB 1.203 70.193 68.868 0.203 0.000 0.946 44 T HN 0.729 nan 8.240 nan 0.000 0.542 45 V N -0.197 119.868 119.914 0.251 0.000 3.604 45 V HA 0.783 4.902 4.120 -0.001 0.000 0.277 45 V C 0.393 176.454 176.094 -0.055 0.000 1.399 45 V CA 0.220 62.579 62.300 0.099 0.000 1.034 45 V CB -0.573 31.325 31.823 0.126 0.000 0.824 45 V HN 1.029 nan 8.190 nan 0.000 0.439 46 A N -0.463 122.347 122.820 -0.017 0.000 2.590 46 A HA 0.756 5.075 4.320 -0.001 0.000 0.294 46 A C -1.463 176.046 177.584 -0.125 0.000 1.046 46 A CA -0.257 51.722 52.037 -0.096 0.000 0.684 46 A CB 1.790 20.694 19.000 -0.160 0.000 1.279 46 A HN 0.613 nan 8.150 nan 0.000 0.415 47 V N 2.330 122.183 119.914 -0.102 0.000 2.488 47 V HA 0.567 4.686 4.120 -0.001 0.000 0.293 47 V C 0.594 176.641 176.094 -0.079 0.000 1.027 47 V CA -0.004 62.224 62.300 -0.119 0.000 0.862 47 V CB 1.388 33.155 31.823 -0.093 0.000 1.008 47 V HN 1.374 nan 8.190 nan 0.000 0.428 48 S N 4.700 120.360 115.700 -0.065 0.000 2.634 48 S HA 0.819 5.288 4.470 -0.001 0.000 0.261 48 S C 0.386 174.970 174.600 -0.027 0.000 1.271 48 S CA 0.197 58.426 58.200 0.049 0.000 0.985 48 S CB 1.653 64.987 63.200 0.223 0.000 0.968 48 S HN 1.247 nan 8.310 nan 0.000 0.568 49 A N 0.158 122.993 122.820 0.025 0.000 2.336 49 A HA 0.600 4.919 4.320 -0.001 0.000 0.291 49 A C -0.775 176.781 177.584 -0.046 0.000 1.266 49 A CA -0.849 51.184 52.037 -0.007 0.000 0.891 49 A CB -0.473 18.582 19.000 0.093 0.000 1.366 49 A HN 0.807 nan 8.150 nan 0.000 0.507 50 Y N -0.131 120.195 120.300 0.043 0.000 2.650 50 Y HA 0.359 4.908 4.550 -0.000 0.000 0.331 50 Y C 0.129 176.087 175.900 0.095 0.000 1.165 50 Y CA 1.057 59.187 58.100 0.049 0.000 1.473 50 Y CB -0.102 38.370 38.460 0.019 0.000 1.224 50 Y HN 0.293 nan 8.280 nan 0.000 0.533 51 L N 2.861 124.238 121.223 0.257 0.000 2.388 51 L HA 0.536 4.876 4.340 -0.001 0.000 0.264 51 L C 0.126 177.153 176.870 0.262 0.000 0.998 51 L CA -1.245 53.740 54.840 0.241 0.000 0.817 51 L CB 2.364 44.566 42.059 0.239 0.000 1.338 51 L HN 0.535 nan 8.230 nan 0.000 0.414 52 T N -1.642 113.002 114.554 0.151 0.000 2.828 52 T HA 0.379 4.728 4.350 -0.001 0.000 0.290 52 T C 1.218 175.976 174.700 0.096 0.000 1.019 52 T CA 0.000 62.173 62.100 0.122 0.000 1.031 52 T CB 1.608 70.513 68.868 0.062 0.000 1.001 52 T HN 0.676 nan 8.240 nan 0.000 0.531 53 A N 0.821 123.695 122.820 0.089 0.000 1.917 53 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 53 A C 2.035 179.585 177.584 -0.057 0.000 1.182 53 A CA 2.187 54.238 52.037 0.023 0.000 0.633 53 A CB -1.312 17.713 19.000 0.041 0.000 0.819 53 A HN 0.986 nan 8.150 nan 0.000 0.448 54 D N -0.901 119.483 120.400 -0.025 0.000 2.144 54 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 54 D C 1.984 178.245 176.300 -0.065 0.000 0.978 54 D CA 1.427 55.403 54.000 -0.040 0.000 0.833 54 D CB -0.113 40.674 40.800 -0.021 0.000 0.961 54 D HN 0.636 nan 8.370 nan 0.000 0.470 55 E N -0.463 119.704 120.200 -0.055 0.000 2.072 55 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 55 E C 2.042 178.555 176.600 -0.144 0.000 0.985 55 E CA 0.835 57.189 56.400 -0.075 0.000 0.801 55 E CB -0.062 29.624 29.700 -0.024 0.000 0.750 55 E HN 0.289 nan 8.360 nan 0.000 0.452 56 A N 1.616 124.323 122.820 -0.188 0.000 1.930 56 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 56 A C 2.029 179.487 177.584 -0.209 0.000 1.175 56 A CA 1.447 53.301 52.037 -0.304 0.000 0.627 56 A CB -0.325 18.116 19.000 -0.931 0.000 0.815 56 A HN 0.068 nan 8.150 nan 0.000 0.443 57 K N 0.176 120.476 120.400 -0.167 0.000 2.002 57 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 57 K C 1.942 178.519 176.600 -0.039 0.000 1.048 57 K CA 1.706 57.959 56.287 -0.057 0.000 0.930 57 K CB -0.240 32.229 32.500 -0.052 0.000 0.714 57 K HN 0.419 nan 8.250 nan 0.000 0.438 58 K N 0.228 120.566 120.400 -0.103 0.000 2.063 58 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 58 K C 2.247 178.719 176.600 -0.214 0.000 1.048 58 K CA 2.015 58.224 56.287 -0.131 0.000 0.928 58 K CB -0.165 32.258 32.500 -0.127 0.000 0.713 58 K HN 0.254 nan 8.250 nan 0.000 0.442 59 M N -0.381 119.012 119.600 -0.345 0.000 2.175 59 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 59 M C 2.035 178.029 176.300 -0.510 0.000 1.063 59 M CA 1.473 56.374 55.300 -0.665 0.000 1.119 59 M CB -0.238 31.574 32.600 -1.313 0.000 1.377 59 M HN 0.120 nan 8.290 nan 0.000 0.415 60 F N 1.274 121.057 119.950 -0.278 0.000 2.084 60 F HA -0.212 4.315 4.527 -0.001 0.000 0.296 60 F C 2.192 177.971 175.800 -0.036 0.000 1.111 60 F CA 1.580 59.635 58.000 0.091 0.000 1.224 60 F CB 0.044 39.110 39.000 0.110 0.000 0.991 60 F HN 0.082 nan 8.300 nan 0.000 0.471 61 E N -0.460 119.673 120.200 -0.110 0.000 2.097 61 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 61 E C 2.270 178.709 176.600 -0.268 0.000 1.000 61 E CA 1.521 57.798 56.400 -0.205 0.000 0.804 61 E CB -0.391 29.241 29.700 -0.112 0.000 0.740 61 E HN 0.329 nan 8.360 nan 0.000 0.454 62 S N 0.145 115.661 115.700 -0.307 0.000 2.356 62 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 62 S C 2.084 176.288 174.600 -0.660 0.000 1.032 62 S CA 1.258 59.188 58.200 -0.450 0.000 1.005 62 S CB -0.183 62.713 63.200 -0.507 0.000 0.867 62 S HN 0.348 nan 8.310 nan 0.000 0.449 63 A N 0.092 122.572 122.820 -0.567 0.000 1.930 63 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 63 A C 2.475 179.986 177.584 -0.122 0.000 1.175 63 A CA 1.538 53.453 52.037 -0.204 0.000 0.627 63 A CB -1.313 17.868 19.000 0.303 0.000 0.815 63 A HN 0.721 nan 8.150 nan 0.000 0.443 64 c N -0.285 118.138 118.600 -0.296 0.000 2.432 64 c HA -0.057 4.512 4.570 -0.001 0.000 0.280 64 c C 2.115 176.118 174.090 -0.146 0.000 1.353 64 c CA 0.991 57.152 56.329 -0.281 0.000 1.766 64 c CB -0.960 41.269 42.510 -0.468 0.000 1.924 64 c HN 0.578 nan 8.230 nan 0.000 0.509 65 D N 0.092 120.404 120.400 -0.146 0.000 2.240 65 D HA 0.014 4.653 4.640 -0.001 0.000 0.206 65 D C 2.247 178.527 176.300 -0.032 0.000 0.963 65 D CA 1.228 55.177 54.000 -0.086 0.000 0.863 65 D CB -0.418 40.322 40.800 -0.099 0.000 0.973 65 D HN 0.551 nan 8.370 nan 0.000 0.501 66 G N 0.260 109.056 108.800 -0.008 0.000 2.880 66 G HA2 0.084 4.043 3.960 -0.001 0.000 0.209 66 G HA3 0.084 4.043 3.960 -0.001 0.000 0.209 66 G C 0.455 175.421 174.900 0.111 0.000 1.157 66 G CA -0.061 45.087 45.100 0.080 0.000 0.779 66 G HN 0.072 nan 8.290 nan 0.000 0.539 67 L N 1.253 122.537 121.223 0.102 0.000 2.296 67 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 67 L C -0.716 176.221 176.870 0.111 0.000 1.023 67 L CA -0.890 54.024 54.840 0.123 0.000 0.812 67 L CB 1.474 43.626 42.059 0.154 0.000 1.223 67 L HN -0.222 nan 8.230 nan 0.000 0.421 68 K N 3.599 124.074 120.400 0.126 0.000 2.118 68 K HA 0.650 4.970 4.320 -0.001 0.000 0.254 68 K C -0.371 176.353 176.600 0.207 0.000 0.961 68 K CA -0.583 55.779 56.287 0.125 0.000 0.876 68 K CB 1.486 34.044 32.500 0.096 0.000 1.077 68 K HN 0.715 nan 8.250 nan 0.000 0.440 69 A N 2.091 125.006 122.820 0.158 0.000 2.531 69 A HA 0.262 4.581 4.320 -0.001 0.000 0.236 69 A C -0.433 177.279 177.584 0.213 0.000 1.062 69 A CA 0.427 52.550 52.037 0.145 0.000 0.760 69 A CB -0.521 18.518 19.000 0.066 0.000 0.995 69 A HN 0.680 nan 8.150 nan 0.000 0.501 70 Y N -0.737 119.581 120.300 0.030 0.000 2.705 70 Y HA 0.828 5.378 4.550 -0.001 0.000 0.332 70 Y C 0.012 175.895 175.900 -0.028 0.000 1.157 70 Y CA -0.587 57.515 58.100 0.004 0.000 1.091 70 Y CB 1.041 39.503 38.460 0.005 0.000 1.301 70 Y HN 0.713 nan 8.280 nan 0.000 0.488 71 T N -0.437 114.146 114.554 0.048 0.000 2.876 71 T HA 0.893 5.242 4.350 -0.001 0.000 0.289 71 T C -0.742 173.866 174.700 -0.154 0.000 1.014 71 T CA -0.450 61.562 62.100 -0.146 0.000 0.986 71 T CB 1.509 70.328 68.868 -0.082 0.000 1.021 71 T HN 1.227 nan 8.240 nan 0.000 0.458 72 A N 1.895 124.420 122.820 -0.492 0.000 2.337 72 A HA 0.853 5.173 4.320 -0.001 0.000 0.331 72 A C -0.071 177.230 177.584 -0.472 0.000 1.137 72 A CA -0.876 50.876 52.037 -0.476 0.000 0.807 72 A CB 1.375 19.950 19.000 -0.708 0.000 1.250 72 A HN 0.899 nan 8.150 nan 0.000 0.468 73 T N 0.982 115.427 114.554 -0.182 0.000 2.848 73 T HA 0.453 4.802 4.350 -0.001 0.000 0.285 73 T C -0.505 174.229 174.700 0.058 0.000 0.995 73 T CA -0.354 61.723 62.100 -0.039 0.000 0.970 73 T CB 1.358 70.222 68.868 -0.006 0.000 0.976 73 T HN 0.470 nan 8.240 nan 0.000 0.441 74 V N 3.563 123.568 119.914 0.153 0.000 2.508 74 V HA 0.084 4.203 4.120 -0.001 0.000 0.281 74 V C 1.315 177.470 176.094 0.102 0.000 1.041 74 V CA 0.075 62.470 62.300 0.159 0.000 1.016 74 V CB 1.087 33.029 31.823 0.198 0.000 0.984 74 V HN 0.939 nan 8.190 nan 0.000 0.478 75 D N 4.448 124.895 120.400 0.080 0.000 2.146 75 D HA 0.021 4.660 4.640 -0.001 0.000 0.209 75 D C 0.873 177.214 176.300 0.069 0.000 0.973 75 D CA 1.123 55.159 54.000 0.061 0.000 0.860 75 D CB 0.478 41.306 40.800 0.047 0.000 1.015 75 D HN 0.756 nan 8.370 nan 0.000 0.465 76 R N -2.006 118.529 120.500 0.058 0.000 2.780 76 R HA 0.396 4.735 4.340 -0.001 0.000 0.280 76 R C -1.617 174.666 176.300 -0.028 0.000 1.016 76 R CA -0.859 55.291 56.100 0.084 0.000 0.854 76 R CB 0.627 30.982 30.300 0.091 0.000 1.293 76 R HN -0.181 nan 8.270 nan 0.000 0.483 77 V N 1.523 121.395 119.914 -0.070 0.000 2.455 77 V HA 0.368 4.487 4.120 -0.001 0.000 0.273 77 V C 0.058 175.962 176.094 -0.316 0.000 1.045 77 V CA 0.083 62.194 62.300 -0.315 0.000 0.976 77 V CB 1.036 32.493 31.823 -0.610 0.000 0.993 77 V HN 0.714 nan 8.190 nan 0.000 0.475 78 S N 3.475 118.816 115.700 -0.599 0.000 2.715 78 S HA 0.863 5.333 4.470 -0.001 0.000 0.307 78 S C -0.218 173.820 174.600 -0.937 0.000 1.119 78 S CA -0.147 57.635 58.200 -0.696 0.000 0.937 78 S CB 2.160 64.927 63.200 -0.723 0.000 1.150 78 S HN 0.975 nan 8.310 nan 0.000 0.521 79 T N -0.530 113.683 114.554 -0.570 0.000 2.907 79 T HA 0.831 5.180 4.350 -0.001 0.000 0.292 79 T C 0.168 174.851 174.700 -0.028 0.000 1.043 79 T CA -0.439 61.469 62.100 -0.320 0.000 1.003 79 T CB 1.246 70.002 68.868 -0.187 0.000 1.084 79 T HN 0.816 nan 8.240 nan 0.000 0.483 80 G N -0.253 108.650 108.800 0.172 0.000 3.175 80 G HA2 0.562 4.522 3.960 -0.001 0.000 0.255 80 G HA3 0.562 4.522 3.960 -0.001 0.000 0.255 80 G C 0.504 175.457 174.900 0.089 0.000 1.352 80 G CA -0.208 45.005 45.100 0.189 0.000 1.037 80 G HN 1.092 nan 8.290 nan 0.000 0.556 81 T N -2.309 112.336 114.554 0.152 0.000 3.134 81 T HA 0.495 4.844 4.350 -0.001 0.000 0.260 81 T C 0.007 174.903 174.700 0.327 0.000 1.027 81 T CA -0.042 62.182 62.100 0.207 0.000 0.913 81 T CB -0.648 68.348 68.868 0.214 0.000 1.046 81 T HN 0.834 nan 8.240 nan 0.000 0.553 82 F N -2.515 117.474 119.950 0.064 0.000 2.789 82 F HA 0.636 5.163 4.527 -0.001 0.000 0.319 82 F C 0.644 176.487 175.800 0.071 0.000 1.168 82 F CA -2.586 55.465 58.000 0.086 0.000 0.934 82 F CB 0.166 39.236 39.000 0.116 0.000 1.375 82 F HN -0.144 nan 8.300 nan 0.000 0.480 83 F N 0.694 120.639 119.950 -0.009 0.000 2.085 83 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 83 F C 1.530 176.974 175.800 -0.594 0.000 1.096 83 F CA 2.246 60.041 58.000 -0.340 0.000 1.227 83 F CB -0.267 38.429 39.000 -0.507 0.000 0.983 83 F HN 0.337 nan 8.300 nan 0.000 0.482 84 F N -0.548 119.143 119.950 -0.431 0.000 2.780 84 F HA 0.087 4.613 4.527 -0.001 0.000 0.299 84 F C 0.908 176.388 175.800 -0.533 0.000 1.146 84 F CA 0.402 58.045 58.000 -0.594 0.000 1.428 84 F CB -0.186 38.607 39.000 -0.345 0.000 1.115 84 F HN -0.036 nan 8.300 nan 0.000 0.583 85 Q N -0.555 118.780 119.800 -0.775 0.000 2.943 85 Q HA 0.157 4.497 4.340 -0.001 0.000 0.327 85 Q C 0.310 176.195 176.000 -0.191 0.000 0.937 85 Q CA -0.225 55.239 55.803 -0.565 0.000 0.914 85 Q CB 1.019 29.256 28.738 -0.834 0.000 1.339 85 Q HN 0.412 nan 8.270 nan 0.000 0.417 86 C N 0.532 119.786 119.300 -0.078 0.000 3.082 86 C HA 0.360 4.819 4.460 -0.001 0.000 0.281 86 C C 0.627 175.603 174.990 -0.023 0.000 1.450 86 C CA 0.278 59.246 59.018 -0.084 0.000 1.688 86 C CB 0.466 28.097 27.740 -0.181 0.000 2.049 86 C HN 0.383 nan 8.230 nan 0.000 0.641 87 V N 2.462 122.361 119.914 -0.025 0.000 2.577 87 V HA 0.661 4.781 4.120 -0.001 0.000 0.303 87 V C -0.754 175.342 176.094 0.003 0.000 1.042 87 V CA -0.246 61.966 62.300 -0.147 0.000 0.872 87 V CB 1.159 32.831 31.823 -0.251 0.000 0.998 87 V HN 0.572 nan 8.190 nan 0.000 0.423 88 F N 2.548 122.400 119.950 -0.164 0.000 2.686 88 F HA 0.754 5.280 4.527 -0.001 0.000 0.311 88 F C -1.393 174.327 175.800 -0.133 0.000 1.128 88 F CA -1.474 56.448 58.000 -0.131 0.000 0.946 88 F CB 1.484 40.455 39.000 -0.049 0.000 1.336 88 F HN 0.213 nan 8.300 nan 0.000 0.457 89 L N 3.282 124.539 121.223 0.057 0.000 2.283 89 L HA 0.368 4.708 4.340 -0.001 0.000 0.287 89 L C -0.526 176.455 176.870 0.186 0.000 1.073 89 L CA -0.791 54.040 54.840 -0.015 0.000 0.822 89 L CB 1.091 43.079 42.059 -0.117 0.000 1.186 89 L HN 0.564 nan 8.230 nan 0.000 0.436 90 L N 5.689 126.985 121.223 0.122 0.000 2.313 90 L HA 0.326 4.666 4.340 -0.001 0.000 0.282 90 L C -0.259 176.686 176.870 0.124 0.000 1.092 90 L CA 0.347 55.311 54.840 0.207 0.000 0.831 90 L CB 0.487 42.614 42.059 0.114 0.000 1.159 90 L HN 0.390 nan 8.230 nan 0.000 0.442 91 L N 4.552 125.845 121.223 0.117 0.000 2.379 91 L HA 0.386 4.726 4.340 -0.001 0.000 0.269 91 L C 0.368 177.263 176.870 0.043 0.000 1.084 91 L CA -0.915 53.971 54.840 0.077 0.000 0.802 91 L CB 0.836 42.935 42.059 0.066 0.000 1.175 91 L HN 0.542 nan 8.230 nan 0.000 0.448 92 Q N 0.897 120.718 119.800 0.035 0.000 2.364 92 Q HA 0.061 4.401 4.340 -0.001 0.000 0.267 92 Q C 0.336 176.348 176.000 0.020 0.000 0.999 92 Q CA 0.046 55.864 55.803 0.026 0.000 0.886 92 Q CB 0.791 29.542 28.738 0.022 0.000 1.243 92 Q HN 0.658 nan 8.270 nan 0.000 0.415 93 T N -1.157 113.408 114.554 0.018 0.000 4.309 93 T HA 0.148 4.497 4.350 -0.001 0.000 0.242 93 T C 0.597 175.311 174.700 0.023 0.000 1.142 93 T CA -0.660 61.453 62.100 0.022 0.000 1.042 93 T CB -0.849 68.032 68.868 0.022 0.000 1.366 93 T HN 0.523 nan 8.240 nan 0.000 0.942 94 T N -0.153 114.415 114.554 0.023 0.000 2.828 94 T HA 0.314 4.663 4.350 -0.001 0.000 0.290 94 T C -1.668 173.032 174.700 0.000 0.000 1.019 94 T CA -1.734 60.375 62.100 0.014 0.000 1.031 94 T CB 0.902 69.780 68.868 0.017 0.000 1.001 94 T HN -0.038 nan 8.240 nan 0.000 0.531 95 P HA -0.113 nan 4.420 nan 0.000 0.215 95 P C 1.314 178.562 177.300 -0.087 0.000 1.157 95 P CA 1.230 64.304 63.100 -0.043 0.000 0.874 95 P CB 0.008 31.690 31.700 -0.030 0.000 0.790 96 E N -0.739 119.421 120.200 -0.066 0.000 2.058 96 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 96 E C 2.028 178.465 176.600 -0.272 0.000 0.997 96 E CA 1.160 57.490 56.400 -0.117 0.000 0.801 96 E CB -1.339 28.375 29.700 0.024 0.000 0.746 96 E HN 0.035 nan 8.360 nan 0.000 0.450 97 V N 0.591 120.458 119.914 -0.079 0.000 2.307 97 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 97 V C 2.095 178.202 176.094 0.020 0.000 1.045 97 V CA 1.493 63.796 62.300 0.006 0.000 1.024 97 V CB -0.345 31.561 31.823 0.139 0.000 0.651 97 V HN 0.310 nan 8.190 nan 0.000 0.449 98 M N -0.467 119.147 119.600 0.023 0.000 2.175 98 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 98 M C 2.077 178.281 176.300 -0.160 0.000 1.063 98 M CA 1.469 56.803 55.300 0.057 0.000 1.119 98 M CB -1.236 31.389 32.600 0.043 0.000 1.377 98 M HN 0.423 nan 8.290 nan 0.000 0.415 99 E N 0.237 120.271 120.200 -0.275 0.000 2.274 99 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 99 E C 2.037 178.312 176.600 -0.541 0.000 0.996 99 E CA 0.832 56.924 56.400 -0.514 0.000 0.840 99 E CB -0.046 29.334 29.700 -0.533 0.000 0.772 99 E HN 0.478 nan 8.360 nan 0.000 0.491 100 A N 1.079 123.624 122.820 -0.459 0.000 1.897 100 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 100 A C 2.365 179.802 177.584 -0.246 0.000 1.181 100 A CA 1.501 53.295 52.037 -0.405 0.000 0.620 100 A CB -0.846 17.682 19.000 -0.787 0.000 0.821 100 A HN 0.348 nan 8.150 nan 0.000 0.443 101 G N -0.336 108.255 108.800 -0.348 0.000 2.394 101 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.214 101 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.214 101 G C 1.494 176.163 174.900 -0.385 0.000 1.176 101 G CA 1.034 45.801 45.100 -0.556 0.000 0.786 101 G HN 0.665 nan 8.290 nan 0.000 0.533 102 E N 0.237 120.232 120.200 -0.342 0.000 2.058 102 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 102 E C 2.045 178.606 176.600 -0.065 0.000 0.997 102 E CA 1.151 57.431 56.400 -0.199 0.000 0.801 102 E CB -0.434 29.142 29.700 -0.207 0.000 0.746 102 E HN 0.732 nan 8.360 nan 0.000 0.450 103 H N -1.177 117.783 119.070 -0.182 0.000 2.462 103 H HA -0.035 4.520 4.556 -0.001 0.000 0.292 103 H C 2.234 177.423 175.328 -0.231 0.000 1.049 103 H CA 0.640 56.547 56.048 -0.236 0.000 1.334 103 H CB 0.157 29.788 29.762 -0.218 0.000 1.404 103 H HN 0.283 nan 8.280 nan 0.000 0.544 104 C N 0.520 119.841 119.300 0.035 0.000 2.467 104 C HA -0.028 4.431 4.460 -0.001 0.000 0.279 104 C C 2.347 177.448 174.990 0.185 0.000 1.347 104 C CA 0.644 59.760 59.018 0.163 0.000 1.748 104 C CB -0.300 27.502 27.740 0.104 0.000 1.977 104 C HN 0.509 nan 8.230 nan 0.000 0.501 105 K N 0.774 121.200 120.400 0.042 0.000 2.217 105 K HA -0.057 4.262 4.320 -0.001 0.000 0.202 105 K C 1.543 178.196 176.600 0.089 0.000 1.051 105 K CA 1.000 57.319 56.287 0.054 0.000 0.952 105 K CB -0.203 32.275 32.500 -0.036 0.000 0.736 105 K HN 0.608 nan 8.250 nan 0.000 0.453 106 N N 0.224 118.941 118.700 0.029 0.000 2.062 106 N HA -0.125 4.615 4.740 -0.001 0.000 0.191 106 N C 1.604 177.147 175.510 0.054 0.000 1.042 106 N CA 0.929 53.972 53.050 -0.012 0.000 0.845 106 N CB -0.134 38.273 38.487 -0.134 0.000 1.024 106 N HN 0.291 nan 8.380 nan 0.000 0.424 107 H N -1.230 117.894 119.070 0.090 0.000 2.460 107 H HA -0.105 4.450 4.556 -0.001 0.000 0.297 107 H C 0.456 175.721 175.328 -0.106 0.000 1.103 107 H CA 0.840 56.894 56.048 0.009 0.000 1.292 107 H CB 0.107 29.912 29.762 0.071 0.000 1.376 107 H HN 0.224 nan 8.280 nan 0.000 0.531 108 F N 0.079 120.102 119.950 0.122 0.000 2.684 108 F HA 0.174 4.701 4.527 -0.001 0.000 0.298 108 F C 0.245 176.071 175.800 0.043 0.000 1.120 108 F CA -0.346 57.697 58.000 0.072 0.000 1.332 108 F CB -0.334 38.704 39.000 0.064 0.000 0.986 108 F HN -0.005 nan 8.300 nan 0.000 0.524 109 N N -0.071 118.711 118.700 0.138 0.000 2.705 109 N HA -0.214 4.526 4.740 -0.001 0.000 0.255 109 N C -0.979 174.587 175.510 0.094 0.000 1.008 109 N CA 0.102 53.204 53.050 0.087 0.000 0.742 109 N CB -1.307 37.214 38.487 0.057 0.000 0.906 109 N HN 0.151 nan 8.380 nan 0.000 0.541 110 C N 0.819 120.179 119.300 0.098 0.000 2.382 110 C HA 0.566 5.025 4.460 -0.001 0.000 0.327 110 C C 1.108 176.122 174.990 0.039 0.000 1.250 110 C CA -0.937 58.121 59.018 0.067 0.000 1.707 110 C CB 1.066 28.842 27.740 0.060 0.000 2.272 110 C HN 0.494 nan 8.230 nan 0.000 0.506 111 S N 1.682 117.400 115.700 0.029 0.000 2.593 111 S HA 0.480 4.950 4.470 -0.001 0.000 0.269 111 S C -0.137 174.470 174.600 0.011 0.000 1.334 111 S CA -0.270 57.942 58.200 0.019 0.000 1.015 111 S CB 0.286 63.498 63.200 0.020 0.000 0.912 111 S HN 0.782 nan 8.310 nan 0.000 0.541 112 T N 1.071 115.629 114.554 0.007 0.000 3.410 112 T HA 0.412 4.762 4.350 -0.001 0.000 0.328 112 T C 0.139 174.846 174.700 0.012 0.000 1.567 112 T CA -0.557 61.544 62.100 0.001 0.000 1.626 112 T CB 0.523 69.380 68.868 -0.018 0.000 0.939 112 T HN 0.692 nan 8.240 nan 0.000 0.656 113 T N 1.199 115.765 114.554 0.019 0.000 3.016 113 T HA 0.173 4.522 4.350 -0.001 0.000 0.271 113 T C 0.772 175.490 174.700 0.030 0.000 0.968 113 T CA 0.216 62.329 62.100 0.022 0.000 0.891 113 T CB 0.511 69.389 68.868 0.018 0.000 1.149 113 T HN 0.399 nan 8.240 nan 0.000 0.524 114 T N 4.621 119.197 114.554 0.037 0.000 2.845 114 T HA 0.428 4.777 4.350 -0.001 0.000 0.288 114 T C -2.435 172.310 174.700 0.075 0.000 0.980 114 T CA -1.029 61.100 62.100 0.049 0.000 1.071 114 T CB 1.266 70.163 68.868 0.048 0.000 0.941 114 T HN 0.109 nan 8.240 nan 0.000 0.487 115 P HA 0.068 nan 4.420 nan 0.000 0.266 115 P C -1.220 176.178 177.300 0.162 0.000 1.215 115 P CA -0.363 62.796 63.100 0.099 0.000 0.763 115 P CB 0.243 31.983 31.700 0.067 0.000 0.806 116 Y N 4.570 124.888 120.300 0.029 0.000 2.365 116 Y HA 0.356 4.906 4.550 -0.001 0.000 0.340 116 Y C 0.119 176.052 175.900 0.055 0.000 1.016 116 Y CA -1.132 56.991 58.100 0.039 0.000 1.196 116 Y CB 0.937 39.411 38.460 0.024 0.000 1.167 116 Y HN 0.352 nan 8.280 nan 0.000 0.509 117 M N 11.256 130.718 119.600 -0.231 0.000 2.065 117 M HA 0.425 4.904 4.480 -0.001 0.000 0.332 117 M C -2.875 173.184 176.300 -0.401 0.000 0.988 117 M CA -2.083 53.067 55.300 -0.250 0.000 0.944 117 M CB 0.894 33.431 32.600 -0.105 0.000 1.357 117 M HN 0.392 nan 8.290 nan 0.000 0.388 118 P HA 0.114 nan 4.420 nan 0.000 0.267 118 P C -1.488 175.769 177.300 -0.073 0.000 1.209 118 P CA 0.638 63.419 63.100 -0.531 0.000 0.763 118 P CB 0.218 31.685 31.700 -0.387 0.000 0.816 119 H N 2.027 120.994 119.070 -0.171 0.000 3.042 119 H HA 0.459 5.015 4.556 -0.001 0.000 0.346 119 H C -1.889 173.368 175.328 -0.119 0.000 1.294 119 H CA -1.217 54.785 56.048 -0.076 0.000 1.141 119 H CB 1.296 30.977 29.762 -0.136 0.000 1.872 119 H HN 0.326 nan 8.280 nan 0.000 0.541 120 L N 2.264 123.439 121.223 -0.081 0.000 2.324 120 L HA 0.343 4.682 4.340 -0.001 0.000 0.274 120 L C -0.526 176.254 176.870 -0.150 0.000 1.012 120 L CA -0.399 54.259 54.840 -0.304 0.000 0.859 120 L CB 1.116 42.877 42.059 -0.496 0.000 1.224 120 L HN 0.620 nan 8.230 nan 0.000 0.429 121 S N 4.923 120.551 115.700 -0.121 0.000 2.549 121 S HA 0.211 4.681 4.470 -0.001 0.000 0.283 121 S C 0.977 175.562 174.600 -0.026 0.000 1.320 121 S CA -0.310 57.926 58.200 0.060 0.000 1.058 121 S CB 1.102 64.346 63.200 0.074 0.000 0.882 121 S HN 0.631 nan 8.310 nan 0.000 0.498 122 L N 1.576 122.776 121.223 -0.039 0.000 2.575 122 L HA 0.431 4.771 4.340 -0.001 0.000 0.228 122 L C -0.209 176.576 176.870 -0.142 0.000 1.075 122 L CA 0.215 54.966 54.840 -0.147 0.000 0.867 122 L CB 0.201 42.160 42.059 -0.166 0.000 1.097 122 L HN 0.426 nan 8.230 nan 0.000 0.485 123 L N -0.963 120.206 121.223 -0.089 0.000 2.513 123 L HA 0.418 4.757 4.340 -0.001 0.000 0.261 123 L C -1.844 174.927 176.870 -0.165 0.000 0.945 123 L CA -0.266 54.507 54.840 -0.111 0.000 0.848 123 L CB 1.744 43.722 42.059 -0.136 0.000 1.334 123 L HN -0.111 nan 8.230 nan 0.000 0.407 124 Y N 4.199 124.359 120.300 -0.234 0.000 2.328 124 Y HA 0.855 5.405 4.550 -0.001 0.000 0.333 124 Y C 0.308 175.626 175.900 -0.970 0.000 0.958 124 Y CA -0.577 56.990 58.100 -0.888 0.000 1.167 124 Y CB 1.933 39.677 38.460 -1.194 0.000 1.151 124 Y HN 0.895 nan 8.280 nan 0.000 0.470 125 A N 2.697 125.076 122.820 -0.735 0.000 2.566 125 A HA 0.577 4.897 4.320 -0.001 0.000 0.290 125 A C -1.653 175.881 177.584 -0.083 0.000 1.071 125 A CA -1.038 50.847 52.037 -0.253 0.000 0.658 125 A CB 1.575 20.538 19.000 -0.062 0.000 1.285 125 A HN 0.707 nan 8.150 nan 0.000 0.427 126 E N 0.807 121.079 120.200 0.120 0.000 2.149 126 E HA 0.558 4.907 4.350 -0.001 0.000 0.255 126 E C -1.184 175.459 176.600 0.072 0.000 0.888 126 E CA -0.087 56.382 56.400 0.114 0.000 0.742 126 E CB 1.162 30.962 29.700 0.166 0.000 1.164 126 E HN 0.499 nan 8.360 nan 0.000 0.422 127 L N 1.350 122.595 121.223 0.035 0.000 2.303 127 L HA 0.507 4.847 4.340 -0.001 0.000 0.266 127 L C 0.804 177.691 176.870 0.029 0.000 1.011 127 L CA -1.139 53.722 54.840 0.035 0.000 0.818 127 L CB 1.720 43.782 42.059 0.004 0.000 1.326 127 L HN 0.436 nan 8.230 nan 0.000 0.435 128 T N -3.193 111.382 114.554 0.035 0.000 2.813 128 T HA 0.085 4.434 4.350 -0.001 0.000 0.297 128 T C 0.929 175.638 174.700 0.015 0.000 1.036 128 T CA -0.648 61.470 62.100 0.029 0.000 1.044 128 T CB 0.957 69.845 68.868 0.034 0.000 0.993 128 T HN 0.529 nan 8.240 nan 0.000 0.535 129 E N 0.606 120.813 120.200 0.013 0.000 2.085 129 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 129 E C 1.966 178.564 176.600 -0.003 0.000 0.994 129 E CA 1.535 57.936 56.400 0.002 0.000 0.801 129 E CB -0.491 29.212 29.700 0.006 0.000 0.743 129 E HN 0.892 nan 8.360 nan 0.000 0.453 130 E N 1.306 121.512 120.200 0.010 0.000 2.070 130 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 130 E C 1.804 178.418 176.600 0.023 0.000 1.004 130 E CA 1.455 57.866 56.400 0.018 0.000 0.805 130 E CB -0.017 29.699 29.700 0.028 0.000 0.744 130 E HN 0.105 nan 8.360 nan 0.000 0.451 131 E N 0.316 120.535 120.200 0.031 0.000 2.158 131 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 131 E C 2.024 178.576 176.600 -0.080 0.000 0.982 131 E CA 0.717 57.146 56.400 0.049 0.000 0.823 131 E CB -0.164 29.599 29.700 0.106 0.000 0.766 131 E HN 0.333 nan 8.360 nan 0.000 0.468 132 K N 0.734 121.077 120.400 -0.094 0.000 2.063 132 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 132 K C 2.011 178.506 176.600 -0.175 0.000 1.048 132 K CA 1.007 57.196 56.287 -0.163 0.000 0.928 132 K CB 0.075 32.513 32.500 -0.103 0.000 0.713 132 K HN -0.104 nan 8.250 nan 0.000 0.442 133 K N 0.877 121.219 120.400 -0.098 0.000 2.097 133 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 133 K C 1.621 178.183 176.600 -0.063 0.000 1.050 133 K CA 1.313 57.557 56.287 -0.072 0.000 0.938 133 K CB -0.507 31.974 32.500 -0.031 0.000 0.718 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 N N 0.888 119.564 118.700 -0.039 0.000 2.120 134 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 134 N C 1.841 177.327 175.510 -0.040 0.000 1.024 134 N CA 1.032 54.108 53.050 0.044 0.000 0.852 134 N CB -0.102 38.499 38.487 0.190 0.000 1.003 134 N HN 0.157 nan 8.380 nan 0.000 0.424 135 A N 1.066 123.608 122.820 -0.462 0.000 1.898 135 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 135 A C 2.131 179.477 177.584 -0.397 0.000 1.181 135 A CA 1.169 52.640 52.037 -0.943 0.000 0.620 135 A CB -0.606 17.526 19.000 -1.447 0.000 0.819 135 A HN 0.305 nan 8.150 nan 0.000 0.442 136 Q N -0.747 118.881 119.800 -0.286 0.000 2.030 136 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 136 Q C 2.038 177.994 176.000 -0.073 0.000 0.986 136 Q CA 2.070 57.752 55.803 -0.202 0.000 0.843 136 Q CB -0.155 28.500 28.738 -0.138 0.000 0.904 136 Q HN 0.654 nan 8.270 nan 0.000 0.420 137 E N 0.255 120.467 120.200 0.020 0.000 2.110 137 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 137 E C 1.715 178.377 176.600 0.105 0.000 0.988 137 E CA 1.199 57.673 56.400 0.124 0.000 0.804 137 E CB 0.003 29.752 29.700 0.081 0.000 0.745 137 E HN 0.051 nan 8.360 nan 0.000 0.458 138 K N 0.247 120.687 120.400 0.066 0.000 2.097 138 K HA 0.005 4.324 4.320 -0.001 0.000 0.206 138 K C 1.747 178.368 176.600 0.035 0.000 1.049 138 K CA 1.339 57.687 56.287 0.101 0.000 0.933 138 K CB -0.655 31.992 32.500 0.246 0.000 0.717 138 K HN 0.152 nan 8.250 nan 0.000 0.442 139 A N -0.469 122.309 122.820 -0.071 0.000 1.908 139 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 139 A C 2.149 179.642 177.584 -0.151 0.000 1.181 139 A CA 1.646 53.580 52.037 -0.173 0.000 0.627 139 A CB -0.921 17.868 19.000 -0.352 0.000 0.818 139 A HN 0.468 nan 8.150 nan 0.000 0.445 140 Y N -0.214 120.070 120.300 -0.026 0.000 2.314 140 Y HA -0.121 4.429 4.550 -0.001 0.000 0.293 140 Y C 2.944 178.839 175.900 -0.009 0.000 1.129 140 Y CA 1.343 59.432 58.100 -0.019 0.000 1.201 140 Y CB -0.331 38.114 38.460 -0.025 0.000 0.999 140 Y HN 0.265 nan 8.280 nan 0.000 0.541 141 T N 0.553 115.198 114.554 0.152 0.000 2.788 141 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 141 T C 1.856 176.591 174.700 0.059 0.000 1.044 141 T CA 1.251 63.405 62.100 0.090 0.000 1.139 141 T CB -0.390 68.521 68.868 0.072 0.000 0.867 141 T HN 0.237 nan 8.240 nan 0.000 0.454 142 L N 0.065 121.314 121.223 0.043 0.000 2.109 142 L HA 0.099 4.438 4.340 -0.001 0.000 0.207 142 L C 0.835 177.713 176.870 0.014 0.000 1.086 142 L CA 0.783 55.634 54.840 0.017 0.000 0.760 142 L CB 0.123 42.182 42.059 0.000 0.000 0.910 142 L HN 0.154 nan 8.230 nan 0.000 0.437 143 D N -1.098 119.319 120.400 0.028 0.000 2.381 143 D HA 0.064 4.703 4.640 -0.001 0.000 0.245 143 D C 0.744 177.106 176.300 0.104 0.000 1.297 143 D CA 0.085 54.105 54.000 0.033 0.000 0.931 143 D CB 1.102 41.902 40.800 0.001 0.000 1.334 143 D HN -0.018 nan 8.370 nan 0.000 0.535 144 S N 0.866 116.635 115.700 0.115 0.000 2.515 144 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 144 S C 1.251 175.942 174.600 0.152 0.000 0.987 144 S CA 0.703 59.001 58.200 0.163 0.000 0.936 144 S CB -0.145 63.101 63.200 0.077 0.000 0.766 144 S HN 0.268 nan 8.310 nan 0.000 0.528 145 S N 0.408 116.176 115.700 0.113 0.000 2.552 145 S HA 0.413 4.882 4.470 -0.001 0.000 0.246 145 S C 1.041 175.714 174.600 0.122 0.000 1.019 145 S CA -0.595 57.662 58.200 0.095 0.000 1.045 145 S CB -0.484 62.749 63.200 0.054 0.000 0.784 145 S HN 0.452 nan 8.310 nan 0.000 0.453 146 L N 0.694 122.023 121.223 0.177 0.000 2.093 146 L HA 0.047 4.386 4.340 -0.001 0.000 0.208 146 L C 0.249 177.228 176.870 0.182 0.000 1.085 146 L CA 0.666 55.603 54.840 0.163 0.000 0.755 146 L CB -0.489 41.620 42.059 0.083 0.000 0.904 146 L HN 0.297 nan 8.230 nan 0.000 0.435 147 D N 0.527 121.060 120.400 0.222 0.000 2.450 147 D HA 0.235 4.874 4.640 -0.001 0.000 0.247 147 D C 1.137 177.504 176.300 0.111 0.000 1.162 147 D CA 1.253 55.348 54.000 0.160 0.000 0.879 147 D CB 0.890 41.763 40.800 0.121 0.000 1.163 147 D HN 0.331 nan 8.370 nan 0.000 0.472 148 G N 1.605 110.466 108.800 0.103 0.000 2.179 148 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 148 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 148 G C 0.277 175.237 174.900 0.101 0.000 0.977 148 G CA 0.112 45.262 45.100 0.084 0.000 0.641 148 G HN 0.510 nan 8.290 nan 0.000 0.533 149 L N 2.264 123.573 121.223 0.144 0.000 2.410 149 L HA 0.663 5.003 4.340 -0.001 0.000 0.273 149 L C 0.343 177.354 176.870 0.235 0.000 1.152 149 L CA 0.210 55.160 54.840 0.183 0.000 0.855 149 L CB 1.119 43.315 42.059 0.228 0.000 1.129 149 L HN 0.113 nan 8.230 nan 0.000 0.463 150 S N 5.268 121.077 115.700 0.181 0.000 2.501 150 S HA 0.791 5.260 4.470 -0.001 0.000 0.301 150 S C -0.841 173.883 174.600 0.208 0.000 1.096 150 S CA -0.360 57.905 58.200 0.108 0.000 1.063 150 S CB 0.985 64.199 63.200 0.023 0.000 1.042 150 S HN 0.501 nan 8.310 nan 0.000 0.494 151 F N -0.032 119.978 119.950 0.101 0.000 2.626 151 F HA 0.769 5.296 4.527 -0.001 0.000 0.311 151 F C -0.631 175.194 175.800 0.041 0.000 1.088 151 F CA -1.512 56.546 58.000 0.097 0.000 0.949 151 F CB 1.155 40.303 39.000 0.247 0.000 1.322 151 F HN 0.450 nan 8.300 nan 0.000 0.461 152 R N 1.814 122.398 120.500 0.140 0.000 2.457 152 R HA 0.738 5.077 4.340 -0.001 0.000 0.284 152 R C -1.791 174.531 176.300 0.036 0.000 1.024 152 R CA -0.524 55.572 56.100 -0.007 0.000 1.025 152 R CB 1.130 31.439 30.300 0.015 0.000 1.063 152 R HN 0.920 nan 8.270 nan 0.000 0.493 153 L N 4.906 126.011 121.223 -0.197 0.000 2.295 153 L HA 0.358 4.698 4.340 -0.001 0.000 0.281 153 L C 0.230 177.006 176.870 -0.157 0.000 1.018 153 L CA -0.157 54.557 54.840 -0.209 0.000 0.841 153 L CB 1.404 43.090 42.059 -0.622 0.000 1.218 153 L HN 0.901 nan 8.230 nan 0.000 0.424 154 N N 1.834 120.530 118.700 -0.007 0.000 2.197 154 N HA 0.267 5.006 4.740 -0.001 0.000 0.228 154 N C -0.019 175.532 175.510 0.068 0.000 1.212 154 N CA -0.675 52.394 53.050 0.030 0.000 0.883 154 N CB 0.801 39.311 38.487 0.037 0.000 1.107 154 N HN 0.423 nan 8.380 nan 0.000 0.519 155 R N 0.331 120.889 120.500 0.097 0.000 2.774 155 R HA 0.516 4.856 4.340 -0.001 0.000 0.272 155 R C -1.458 174.954 176.300 0.187 0.000 1.000 155 R CA -0.751 55.428 56.100 0.130 0.000 0.906 155 R CB 2.134 32.520 30.300 0.142 0.000 1.227 155 R HN 0.005 nan 8.270 nan 0.000 0.468 156 L N 0.782 122.139 121.223 0.224 0.000 2.341 156 L HA 0.830 5.170 4.340 -0.001 0.000 0.267 156 L C -0.639 176.526 176.870 0.492 0.000 1.009 156 L CA -1.015 54.031 54.840 0.342 0.000 0.819 156 L CB 2.164 44.406 42.059 0.305 0.000 1.323 156 L HN 0.742 nan 8.230 nan 0.000 0.425 157 A N 2.218 125.286 122.820 0.414 0.000 2.386 157 A HA 0.725 5.044 4.320 -0.001 0.000 0.311 157 A C -1.499 175.915 177.584 -0.284 0.000 1.068 157 A CA -0.463 51.654 52.037 0.132 0.000 0.743 157 A CB 1.854 20.906 19.000 0.086 0.000 1.258 157 A HN 0.522 nan 8.150 nan 0.000 0.429 158 L N 2.248 122.966 121.223 -0.842 0.000 2.287 158 L HA 0.752 5.091 4.340 -0.001 0.000 0.287 158 L C -0.863 175.630 176.870 -0.628 0.000 1.022 158 L CA -0.038 54.206 54.840 -0.995 0.000 0.814 158 L CB 0.731 41.842 42.059 -1.579 0.000 1.217 158 L HN 0.714 nan 8.230 nan 0.000 0.420 159 C N 3.245 122.189 119.300 -0.593 0.000 2.797 159 C HA 0.521 4.981 4.460 -0.001 0.000 0.306 159 C C -0.390 174.348 174.990 -0.420 0.000 1.207 159 C CA -1.301 57.365 59.018 -0.587 0.000 1.507 159 C CB 1.992 29.061 27.740 -1.118 0.000 2.028 159 C HN 0.717 nan 8.230 nan 0.000 0.475 160 K N 1.952 122.133 120.400 -0.364 0.000 2.248 160 K HA 0.612 4.931 4.320 -0.001 0.000 0.281 160 K C -0.257 176.063 176.600 -0.467 0.000 1.054 160 K CA 0.267 56.286 56.287 -0.447 0.000 0.903 160 K CB 1.284 33.589 32.500 -0.326 0.000 1.077 160 K HN 0.936 nan 8.250 nan 0.000 0.474 161 T N -0.926 113.298 114.554 -0.550 0.000 2.971 161 T HA 0.129 4.478 4.350 -0.001 0.000 0.304 161 T C -0.785 173.703 174.700 -0.354 0.000 1.038 161 T CA -1.047 60.650 62.100 -0.672 0.000 1.007 161 T CB 1.624 69.772 68.868 -1.200 0.000 1.055 161 T HN 0.339 nan 8.240 nan 0.000 0.451 162 D N 3.354 123.728 120.400 -0.043 0.000 2.422 162 D HA 0.121 4.761 4.640 -0.001 0.000 0.227 162 D C 1.762 178.134 176.300 0.120 0.000 1.190 162 D CA -0.104 53.918 54.000 0.038 0.000 0.905 162 D CB 1.145 42.024 40.800 0.132 0.000 1.034 162 D HN 0.778 nan 8.370 nan 0.000 0.507 163 T N 0.843 115.352 114.554 -0.075 0.000 2.946 163 T HA -0.201 4.148 4.350 -0.001 0.000 0.270 163 T C 0.955 175.592 174.700 -0.105 0.000 1.129 163 T CA 1.166 63.180 62.100 -0.142 0.000 1.103 163 T CB -0.059 68.695 68.868 -0.190 0.000 0.839 163 T HN 0.448 nan 8.240 nan 0.000 0.544 164 E N 0.425 120.666 120.200 0.068 0.000 2.603 164 E HA 0.157 4.507 4.350 -0.001 0.000 0.211 164 E C -0.422 176.307 176.600 0.215 0.000 0.995 164 E CA -0.264 56.232 56.400 0.160 0.000 0.990 164 E CB 0.431 30.183 29.700 0.086 0.000 1.036 164 E HN 0.390 nan 8.360 nan 0.000 0.475 165 D N 1.195 121.758 120.400 0.273 0.000 2.441 165 D HA 0.062 4.701 4.640 -0.001 0.000 0.221 165 D C 0.554 176.908 176.300 0.091 0.000 1.156 165 D CA -0.042 54.057 54.000 0.165 0.000 0.896 165 D CB 0.626 41.538 40.800 0.185 0.000 1.028 165 D HN -0.141 nan 8.370 nan 0.000 0.509 166 K N 1.192 121.503 120.400 -0.149 0.000 2.442 166 K HA -0.093 4.227 4.320 -0.001 0.000 0.198 166 K C 1.704 178.066 176.600 -0.398 0.000 1.044 166 K CA 1.288 57.183 56.287 -0.653 0.000 0.948 166 K CB 0.073 31.814 32.500 -1.265 0.000 0.762 166 K HN 0.518 nan 8.250 nan 0.000 0.472 167 T N -1.596 112.836 114.554 -0.203 0.000 3.014 167 T HA 0.055 4.405 4.350 -0.001 0.000 0.263 167 T C 1.195 175.827 174.700 -0.113 0.000 1.078 167 T CA 0.242 62.277 62.100 -0.108 0.000 1.135 167 T CB -0.178 68.655 68.868 -0.058 0.000 0.895 167 T HN 0.268 nan 8.240 nan 0.000 0.480 168 L N -0.736 120.342 121.223 -0.242 0.000 5.081 168 L HA -0.213 4.126 4.340 -0.001 0.000 0.423 168 L C 1.418 178.254 176.870 -0.056 0.000 1.019 168 L CA 1.060 55.613 54.840 -0.478 0.000 1.223 168 L CB -1.890 39.878 42.059 -0.485 0.000 1.940 168 L HN 0.301 nan 8.230 nan 0.000 0.675 169 E N 0.264 120.472 120.200 0.014 0.000 2.209 169 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 169 E C 1.975 178.653 176.600 0.130 0.000 0.993 169 E CA 2.011 58.456 56.400 0.075 0.000 0.819 169 E CB -0.148 29.581 29.700 0.047 0.000 0.745 169 E HN 0.832 nan 8.360 nan 0.000 0.477 170 T N -3.167 111.498 114.554 0.186 0.000 3.107 170 T HA -0.000 4.349 4.350 -0.001 0.000 0.249 170 T C 0.225 175.106 174.700 0.302 0.000 1.096 170 T CA -0.437 61.785 62.100 0.204 0.000 1.012 170 T CB -0.237 68.733 68.868 0.170 0.000 0.977 170 T HN -0.060 nan 8.240 nan 0.000 0.527 171 W N 4.030 125.350 121.300 0.033 0.000 2.345 171 W HA 0.499 5.158 4.660 -0.001 0.000 0.308 171 W C 0.181 176.702 176.519 0.003 0.000 1.273 171 W CA -1.524 55.835 57.345 0.023 0.000 1.243 171 W CB 0.050 29.592 29.460 0.137 0.000 1.260 171 W HN 0.415 nan 8.180 nan 0.000 0.509 172 E N 0.998 121.231 120.200 0.054 0.000 2.321 172 E HA 0.473 4.822 4.350 -0.001 0.000 0.278 172 E C -1.072 175.446 176.600 -0.137 0.000 0.902 172 E CA -0.960 55.441 56.400 0.002 0.000 0.758 172 E CB 1.477 31.183 29.700 0.010 0.000 1.213 172 E HN -0.023 nan 8.360 nan 0.000 0.426 173 T N 2.242 116.731 114.554 -0.108 0.000 2.749 173 T HA 0.164 4.513 4.350 -0.001 0.000 0.295 173 T C 0.899 175.522 174.700 -0.129 0.000 0.936 173 T CA -0.473 61.518 62.100 -0.183 0.000 1.060 173 T CB 1.392 70.203 68.868 -0.095 0.000 0.904 173 T HN 0.397 nan 8.240 nan 0.000 0.500 174 V N 2.085 121.890 119.914 -0.182 0.000 2.374 174 V HA 0.370 4.489 4.120 -0.001 0.000 0.241 174 V C 1.060 177.073 176.094 -0.135 0.000 1.034 174 V CA 1.133 63.352 62.300 -0.134 0.000 1.037 174 V CB -0.302 31.439 31.823 -0.137 0.000 0.682 174 V HN 0.993 nan 8.190 nan 0.000 0.463 175 A N -0.932 121.749 122.820 -0.232 0.000 2.587 175 A HA 0.759 5.079 4.320 -0.001 0.000 0.293 175 A C -1.430 176.147 177.584 -0.013 0.000 1.087 175 A CA -0.367 51.609 52.037 -0.102 0.000 0.692 175 A CB 2.086 21.058 19.000 -0.046 0.000 1.291 175 A HN -0.004 nan 8.150 nan 0.000 0.407 176 V N -0.250 119.787 119.914 0.206 0.000 2.962 176 V HA 0.706 4.825 4.120 -0.001 0.000 0.313 176 V C -0.276 176.011 176.094 0.321 0.000 1.099 176 V CA -0.330 62.148 62.300 0.297 0.000 0.971 176 V CB 1.637 33.562 31.823 0.170 0.000 1.028 176 V HN 1.720 nan 8.190 nan 0.000 0.430 177 c N 1.449 120.205 118.600 0.261 0.000 3.086 177 c HA 0.673 5.243 4.570 -0.001 0.000 0.311 177 c C -0.928 173.196 174.090 0.056 0.000 1.260 177 c CA -0.949 55.427 56.329 0.079 0.000 1.426 177 c CB 1.554 43.980 42.510 -0.139 0.000 1.826 177 c HN 0.783 nan 8.230 nan 0.000 0.474 178 N N 1.684 120.403 118.700 0.031 0.000 2.479 178 N HA 0.568 5.307 4.740 -0.001 0.000 0.285 178 N C -0.730 174.791 175.510 0.018 0.000 1.075 178 N CA -0.149 52.923 53.050 0.037 0.000 0.967 178 N CB 1.488 39.996 38.487 0.036 0.000 1.137 178 N HN 0.698 nan 8.380 nan 0.000 0.472 179 L N 1.693 122.940 121.223 0.039 0.000 2.357 179 L HA 0.317 4.657 4.340 -0.001 0.000 0.273 179 L C 0.670 177.565 176.870 0.041 0.000 1.080 179 L CA -0.920 53.946 54.840 0.042 0.000 0.803 179 L CB 0.667 42.777 42.059 0.085 0.000 1.174 179 L HN 0.302 nan 8.230 nan 0.000 0.443 180 N N 2.706 121.429 118.700 0.037 0.000 2.518 180 N HA 0.217 4.956 4.740 -0.001 0.000 0.266 180 N C -2.214 173.324 175.510 0.047 0.000 1.196 180 N CA -0.991 52.080 53.050 0.034 0.000 0.947 180 N CB 0.446 38.949 38.487 0.026 0.000 1.098 180 N HN 0.373 nan 8.380 nan 0.000 0.450 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.126 63.100 0.043 0.000 0.800 181 P CB 0.000 31.719 31.700 0.032 0.000 0.726