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_A 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 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 2.124 122.326 120.200 0.003 0.000 2.068 2 E HA 0.205 4.551 4.350 -0.008 0.000 0.201 2 E C -0.575 176.030 176.600 0.008 0.000 0.947 2 E CA 0.240 56.643 56.400 0.004 0.000 0.909 2 E CB 0.171 29.873 29.700 0.003 0.000 1.015 2 E HN 0.724 nan 8.360 nan 0.000 0.484 3 E N 2.037 122.244 120.200 0.011 0.000 2.217 3 E HA 0.034 4.379 4.350 -0.008 0.000 0.279 3 E C 0.834 177.446 176.600 0.020 0.000 1.068 3 E CA -0.090 56.321 56.400 0.018 0.000 0.882 3 E CB 1.319 31.032 29.700 0.022 0.000 1.039 3 E HN 0.093 nan 8.360 nan 0.000 0.418 4 V N 1.044 120.970 119.914 0.020 0.000 3.621 4 V HA 0.132 4.247 4.120 -0.008 0.000 0.263 4 V C 0.761 176.870 176.094 0.025 0.000 1.272 4 V CA 0.061 62.371 62.300 0.016 0.000 1.080 4 V CB -0.047 31.780 31.823 0.007 0.000 0.816 4 V HN 0.345 nan 8.190 nan 0.000 0.451 5 K N 2.106 122.528 120.400 0.037 0.000 2.249 5 K HA 0.446 4.761 4.320 -0.008 0.000 0.280 5 K C -0.544 176.110 176.600 0.090 0.000 1.033 5 K CA -0.327 55.991 56.287 0.052 0.000 0.946 5 K CB 0.705 33.232 32.500 0.046 0.000 1.005 5 K HN 0.435 nan 8.250 nan 0.000 0.469 6 K N 3.132 123.607 120.400 0.126 0.000 2.469 6 K HA 0.374 4.690 4.320 -0.008 0.000 0.254 6 K C -1.376 175.391 176.600 0.279 0.000 0.939 6 K CA -0.949 55.470 56.287 0.221 0.000 0.812 6 K CB 1.967 34.617 32.500 0.249 0.000 1.301 6 K HN 0.651 nan 8.250 nan 0.000 0.433 7 D N 0.602 121.104 120.400 0.170 0.000 2.579 7 D HA 0.256 4.892 4.640 -0.008 0.000 0.257 7 D C -0.986 175.058 176.300 -0.427 0.000 1.176 7 D CA -0.577 53.314 54.000 -0.182 0.000 0.914 7 D CB 2.659 43.187 40.800 -0.453 0.000 1.431 7 D HN 0.039 nan 8.370 nan 0.000 0.454 8 V N 1.483 120.998 119.914 -0.665 0.000 2.509 8 V HA 0.282 4.397 4.120 -0.008 0.000 0.284 8 V C -0.891 174.873 176.094 -0.549 0.000 1.047 8 V CA -0.140 61.831 62.300 -0.548 0.000 0.952 8 V CB 0.557 32.043 31.823 -0.562 0.000 0.988 8 V HN 0.393 nan 8.190 nan 0.000 0.469 9 Y N 1.590 121.718 120.300 -0.288 0.000 2.485 9 Y HA 0.571 5.116 4.550 -0.008 0.000 0.345 9 Y C 0.505 176.161 175.900 -0.407 0.000 0.998 9 Y CA -0.469 57.429 58.100 -0.336 0.000 1.059 9 Y CB 2.287 40.599 38.460 -0.246 0.000 1.234 9 Y HN 0.523 nan 8.280 nan 0.000 0.461 10 S N 1.195 116.661 115.700 -0.389 0.000 2.537 10 S HA 0.708 5.173 4.470 -0.008 0.000 0.301 10 S C -1.125 173.154 174.600 -0.534 0.000 1.092 10 S CA -0.752 57.186 58.200 -0.437 0.000 1.048 10 S CB 1.451 64.338 63.200 -0.521 0.000 1.053 10 S HN 0.326 nan 8.310 nan 0.000 0.501 11 V N 3.441 123.141 119.914 -0.356 0.000 2.448 11 V HA 0.502 4.617 4.120 -0.008 0.000 0.295 11 V C -1.179 175.027 176.094 0.187 0.000 1.025 11 V CA -0.653 61.486 62.300 -0.268 0.000 0.859 11 V CB 1.133 32.701 31.823 -0.425 0.000 0.988 11 V HN 0.785 nan 8.190 nan 0.000 0.431 12 W N 2.342 123.633 121.300 -0.015 0.000 2.632 12 W HA 0.789 5.445 4.660 -0.007 0.000 0.328 12 W C 0.090 176.709 176.519 0.166 0.000 1.044 12 W CA -1.618 55.782 57.345 0.092 0.000 1.225 12 W CB 1.882 31.382 29.460 0.066 0.000 1.396 12 W HN 0.609 nan 8.180 nan 0.000 0.499 13 A N 4.374 127.434 122.820 0.399 0.000 2.289 13 A HA 0.783 5.099 4.320 -0.008 0.000 0.298 13 A C -0.730 177.006 177.584 0.252 0.000 1.208 13 A CA -0.463 51.755 52.037 0.302 0.000 0.845 13 A CB 0.328 19.503 19.000 0.292 0.000 1.125 13 A HN 0.636 nan 8.150 nan 0.000 0.517 14 L N 3.658 125.018 121.223 0.228 0.000 2.325 14 L HA 0.426 4.761 4.340 -0.008 0.000 0.278 14 L C -2.329 174.646 176.870 0.176 0.000 1.023 14 L CA -2.245 52.723 54.840 0.213 0.000 0.811 14 L CB 1.973 44.172 42.059 0.232 0.000 1.249 14 L HN 0.423 nan 8.230 nan 0.000 0.431 15 P HA 0.032 nan 4.420 nan 0.000 0.269 15 P C -1.273 176.133 177.300 0.178 0.000 1.215 15 P CA -0.425 62.836 63.100 0.267 0.000 0.780 15 P CB 0.351 32.235 31.700 0.306 0.000 0.898 16 D N 0.438 120.936 120.400 0.162 0.000 2.361 16 D HA -0.022 4.614 4.640 -0.008 0.000 0.239 16 D C 0.765 177.105 176.300 0.067 0.000 1.200 16 D CA -0.093 53.965 54.000 0.095 0.000 0.915 16 D CB 0.186 41.032 40.800 0.076 0.000 1.170 16 D HN 0.216 nan 8.370 nan 0.000 0.444 17 E N -0.327 119.900 120.200 0.045 0.000 2.171 17 E HA -0.235 4.110 4.350 -0.008 0.000 0.197 17 E C 1.613 178.210 176.600 -0.005 0.000 0.997 17 E CA 1.540 57.954 56.400 0.024 0.000 0.810 17 E CB -0.244 29.469 29.700 0.022 0.000 0.738 17 E HN 0.764 nan 8.360 nan 0.000 0.467 18 E N 0.094 120.289 120.200 -0.008 0.000 2.072 18 E HA -0.153 4.193 4.350 -0.008 0.000 0.191 18 E C 1.701 178.240 176.600 -0.102 0.000 0.985 18 E CA 1.527 57.903 56.400 -0.039 0.000 0.801 18 E CB 0.048 29.736 29.700 -0.020 0.000 0.750 18 E HN 0.338 nan 8.360 nan 0.000 0.452 19 S N -0.438 115.191 115.700 -0.118 0.000 2.486 19 S HA 0.003 4.468 4.470 -0.008 0.000 0.220 19 S C 1.847 176.191 174.600 -0.427 0.000 1.011 19 S CA 0.281 58.276 58.200 -0.342 0.000 0.921 19 S CB 0.174 63.195 63.200 -0.299 0.000 0.785 19 S HN 0.273 nan 8.310 nan 0.000 0.517 20 E N 2.593 122.722 120.200 -0.119 0.000 2.049 20 E HA -0.141 4.205 4.350 -0.008 0.000 0.198 20 E C -0.615 175.942 176.600 -0.071 0.000 1.007 20 E CA 1.893 58.290 56.400 -0.005 0.000 0.809 20 E CB -0.790 28.937 29.700 0.045 0.000 0.749 20 E HN 0.507 nan 8.360 nan 0.000 0.450 21 P HA -0.177 nan 4.420 nan 0.000 0.220 21 P C 1.333 178.543 177.300 -0.151 0.000 1.148 21 P CA 1.141 64.183 63.100 -0.098 0.000 0.803 21 P CB -0.214 31.439 31.700 -0.079 0.000 0.782 22 R N -0.472 119.862 120.500 -0.278 0.000 2.075 22 R HA -0.063 4.272 4.340 -0.008 0.000 0.232 22 R C 2.392 178.537 176.300 -0.259 0.000 1.126 22 R CA 1.225 57.131 56.100 -0.323 0.000 0.963 22 R CB -0.650 29.354 30.300 -0.494 0.000 0.858 22 R HN 0.176 nan 8.270 nan 0.000 0.435 23 F N 0.843 120.685 119.950 -0.181 0.000 2.113 23 F HA -0.146 4.378 4.527 -0.006 0.000 0.297 23 F C 2.570 178.246 175.800 -0.208 0.000 1.103 23 F CA 0.957 58.822 58.000 -0.225 0.000 1.248 23 F CB -0.075 38.757 39.000 -0.280 0.000 0.999 23 F HN -0.037 nan 8.300 nan 0.000 0.475 24 K N 0.439 120.847 120.400 0.013 0.000 2.063 24 K HA -0.221 4.094 4.320 -0.008 0.000 0.208 24 K C 1.941 178.493 176.600 -0.081 0.000 1.048 24 K CA 1.469 57.717 56.287 -0.065 0.000 0.928 24 K CB -0.264 32.207 32.500 -0.049 0.000 0.713 24 K HN 0.029 nan 8.250 nan 0.000 0.442 25 K N 1.105 121.464 120.400 -0.069 0.000 2.020 25 K HA -0.174 4.142 4.320 -0.008 0.000 0.212 25 K C 1.978 178.537 176.600 -0.068 0.000 1.050 25 K CA 1.128 57.375 56.287 -0.068 0.000 0.929 25 K CB -0.422 32.034 32.500 -0.072 0.000 0.714 25 K HN -0.002 nan 8.250 nan 0.000 0.443 26 L N 0.313 121.497 121.223 -0.066 0.000 2.093 26 L HA -0.076 4.259 4.340 -0.008 0.000 0.208 26 L C 1.933 178.745 176.870 -0.098 0.000 1.085 26 L CA 1.647 56.447 54.840 -0.068 0.000 0.755 26 L CB -0.274 41.753 42.059 -0.053 0.000 0.904 26 L HN 0.270 nan 8.230 nan 0.000 0.435 27 M N -1.076 118.439 119.600 -0.142 0.000 2.086 27 M HA -0.208 4.268 4.480 -0.008 0.000 0.261 27 M C 2.195 178.390 176.300 -0.174 0.000 1.067 27 M CA 1.812 56.974 55.300 -0.229 0.000 1.116 27 M CB -0.343 32.025 32.600 -0.387 0.000 1.348 27 M HN 0.145 nan 8.290 nan 0.000 0.407 28 E N 0.429 120.546 120.200 -0.138 0.000 2.110 28 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 28 E C 1.851 178.417 176.600 -0.057 0.000 0.988 28 E CA 1.654 57.998 56.400 -0.094 0.000 0.804 28 E CB -0.096 29.559 29.700 -0.075 0.000 0.745 28 E HN 0.446 nan 8.360 nan 0.000 0.458 29 A N 0.031 122.823 122.820 -0.048 0.000 1.873 29 A HA -0.106 4.209 4.320 -0.008 0.000 0.215 29 A C 2.212 179.809 177.584 0.022 0.000 1.186 29 A CA 1.173 53.198 52.037 -0.019 0.000 0.616 29 A CB -0.613 18.376 19.000 -0.019 0.000 0.823 29 A HN 0.300 nan 8.150 nan 0.000 0.442 30 L N -0.316 120.928 121.223 0.034 0.000 2.093 30 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 30 L C 2.768 179.760 176.870 0.204 0.000 1.085 30 L CA 1.587 56.520 54.840 0.155 0.000 0.755 30 L CB -0.404 41.670 42.059 0.026 0.000 0.904 30 L HN 0.574 nan 8.230 nan 0.000 0.435 31 R N -1.241 119.293 120.500 0.056 0.000 2.236 31 R HA 0.015 4.350 4.340 -0.008 0.000 0.208 31 R C 1.718 178.040 176.300 0.036 0.000 1.036 31 R CA 1.030 57.161 56.100 0.052 0.000 1.001 31 R CB -0.348 29.944 30.300 -0.013 0.000 0.896 31 R HN 0.048 nan 8.270 nan 0.000 0.464 32 S N 0.466 116.170 115.700 0.008 0.000 2.558 32 S HA 0.005 4.471 4.470 -0.008 0.000 0.217 32 S C 1.257 175.810 174.600 -0.078 0.000 0.975 32 S CA 0.455 58.638 58.200 -0.028 0.000 0.912 32 S CB 0.314 63.495 63.200 -0.033 0.000 0.776 32 S HN 0.507 nan 8.310 nan 0.000 0.526 33 E N -0.605 119.530 120.200 -0.109 0.000 2.434 33 E HA 0.166 4.511 4.350 -0.008 0.000 0.207 33 E C 0.135 176.321 176.600 -0.690 0.000 0.929 33 E CA 0.287 56.456 56.400 -0.386 0.000 1.001 33 E CB 0.303 29.721 29.700 -0.470 0.000 1.016 33 E HN 0.476 nan 8.360 nan 0.000 0.502 34 F N 0.464 120.399 119.950 -0.025 0.000 2.706 34 F HA 0.260 4.782 4.527 -0.008 0.000 0.313 34 F C -0.288 175.508 175.800 -0.007 0.000 1.096 34 F CA -0.072 57.917 58.000 -0.018 0.000 1.219 34 F CB 1.001 39.984 39.000 -0.028 0.000 1.051 34 F HN -0.282 nan 8.300 nan 0.000 0.568 35 T N 1.146 115.756 114.554 0.093 0.000 0.659 35 T HA 0.184 4.530 4.350 -0.008 0.000 0.761 35 T C 0.080 174.844 174.700 0.106 0.000 0.991 35 T CA 0.686 62.830 62.100 0.073 0.000 4.013 35 T CB -1.032 67.864 68.868 0.046 0.000 2.266 35 T HN 0.767 nan 8.240 nan 0.000 0.391 36 G N 3.556 112.415 108.800 0.097 0.000 2.608 36 G HA2 0.796 4.751 3.960 -0.008 0.000 0.291 36 G HA3 0.796 4.751 3.960 -0.008 0.000 0.291 36 G C -3.215 171.764 174.900 0.132 0.000 1.425 36 G CA -1.011 44.164 45.100 0.126 0.000 0.787 36 G HN 0.578 nan 8.290 nan 0.000 0.484 37 P HA 0.293 nan 4.420 nan 0.000 0.274 37 P C -0.462 176.970 177.300 0.219 0.000 1.237 37 P CA -0.412 62.806 63.100 0.196 0.000 0.793 37 P CB 1.120 32.955 31.700 0.225 0.000 0.977 38 R N 2.202 122.793 120.500 0.151 0.000 2.357 38 R HA 0.635 4.970 4.340 -0.008 0.000 0.296 38 R C -0.639 175.803 176.300 0.236 0.000 1.052 38 R CA -0.419 55.729 56.100 0.079 0.000 0.988 38 R CB 0.120 30.443 30.300 0.038 0.000 1.025 38 R HN 0.501 nan 8.270 nan 0.000 0.469 39 F N -0.233 119.735 119.950 0.030 0.000 2.693 39 F HA 0.445 4.969 4.527 -0.005 0.000 0.309 39 F C -0.960 174.895 175.800 0.091 0.000 1.129 39 F CA -1.607 56.464 58.000 0.118 0.000 0.948 39 F CB 0.611 39.716 39.000 0.176 0.000 1.315 39 F HN 0.371 nan 8.300 nan 0.000 0.447 40 V N -0.008 120.105 119.914 0.330 0.000 2.732 40 V HA 0.622 4.738 4.120 -0.008 0.000 0.297 40 V C -2.414 173.798 176.094 0.197 0.000 1.060 40 V CA -1.885 60.529 62.300 0.191 0.000 1.038 40 V CB 0.592 32.582 31.823 0.278 0.000 1.003 40 V HN 0.758 nan 8.190 nan 0.000 0.481 41 P HA 0.240 nan 4.420 nan 0.000 0.268 41 P C -0.784 176.499 177.300 -0.028 0.000 1.204 41 P CA 0.678 63.719 63.100 -0.099 0.000 0.768 41 P CB 0.213 31.827 31.700 -0.144 0.000 0.842 42 H N -0.215 118.688 119.070 -0.279 0.000 3.003 42 H HA 0.445 4.996 4.556 -0.008 0.000 0.327 42 H C -1.927 173.205 175.328 -0.328 0.000 1.353 42 H CA -1.058 54.800 56.048 -0.317 0.000 1.142 42 H CB 0.679 30.000 29.762 -0.735 0.000 1.864 42 H HN 0.083 nan 8.280 nan 0.000 0.529 43 V N 2.142 121.953 119.914 -0.172 0.000 2.376 43 V HA 0.197 4.313 4.120 -0.008 0.000 0.287 43 V C 0.271 176.388 176.094 0.039 0.000 1.015 43 V CA -0.559 61.653 62.300 -0.147 0.000 0.834 43 V CB 1.272 33.115 31.823 0.033 0.000 1.001 43 V HN 0.884 nan 8.190 nan 0.000 0.428 44 T N 4.303 118.850 114.554 -0.012 0.000 2.916 44 T HA 0.222 4.567 4.350 -0.008 0.000 0.303 44 T C 1.040 175.909 174.700 0.281 0.000 1.025 44 T CA 0.204 62.429 62.100 0.209 0.000 1.142 44 T CB 1.268 70.237 68.868 0.167 0.000 0.947 44 T HN 0.738 nan 8.240 nan 0.000 0.544 45 V N -0.198 119.866 119.914 0.249 0.000 3.548 45 V HA 0.790 4.905 4.120 -0.008 0.000 0.279 45 V C 0.371 176.459 176.094 -0.010 0.000 1.446 45 V CA 0.173 62.558 62.300 0.141 0.000 1.023 45 V CB -0.528 31.394 31.823 0.165 0.000 0.820 45 V HN 0.999 nan 8.190 nan 0.000 0.438 46 A N -0.421 122.400 122.820 0.001 0.000 2.599 46 A HA 0.764 5.079 4.320 -0.008 0.000 0.294 46 A C -1.471 176.042 177.584 -0.118 0.000 1.055 46 A CA -0.289 51.701 52.037 -0.079 0.000 0.683 46 A CB 1.849 20.772 19.000 -0.128 0.000 1.278 46 A HN 0.579 nan 8.150 nan 0.000 0.412 47 V N 2.266 122.125 119.914 -0.093 0.000 2.482 47 V HA 0.603 4.718 4.120 -0.008 0.000 0.295 47 V C 0.596 176.648 176.094 -0.071 0.000 1.026 47 V CA 0.012 62.244 62.300 -0.114 0.000 0.856 47 V CB 1.505 33.274 31.823 -0.090 0.000 1.001 47 V HN 1.362 nan 8.190 nan 0.000 0.424 48 S N 4.748 120.414 115.700 -0.057 0.000 2.655 48 S HA 0.851 5.316 4.470 -0.008 0.000 0.265 48 S C 0.390 174.981 174.600 -0.016 0.000 1.240 48 S CA 0.192 58.420 58.200 0.047 0.000 0.986 48 S CB 1.773 65.089 63.200 0.193 0.000 0.985 48 S HN 1.186 nan 8.310 nan 0.000 0.562 49 A N 0.102 122.938 122.820 0.027 0.000 2.829 49 A HA 0.608 4.924 4.320 -0.008 0.000 0.248 49 A C -0.798 176.768 177.584 -0.030 0.000 1.654 49 A CA -0.790 51.250 52.037 0.005 0.000 0.860 49 A CB -0.602 18.453 19.000 0.093 0.000 1.696 49 A HN 0.805 nan 8.150 nan 0.000 0.576 50 Y N -0.134 120.197 120.300 0.050 0.000 2.465 50 Y HA 0.456 5.002 4.550 -0.007 0.000 0.331 50 Y C 0.030 175.987 175.900 0.095 0.000 1.102 50 Y CA 0.853 58.990 58.100 0.062 0.000 1.358 50 Y CB 0.305 38.782 38.460 0.029 0.000 1.213 50 Y HN 0.285 nan 8.280 nan 0.000 0.525 51 L N 3.047 124.430 121.223 0.267 0.000 2.401 51 L HA 0.486 4.821 4.340 -0.008 0.000 0.266 51 L C 0.113 177.127 176.870 0.240 0.000 0.991 51 L CA -1.184 53.785 54.840 0.216 0.000 0.818 51 L CB 2.410 44.564 42.059 0.159 0.000 1.321 51 L HN 0.579 nan 8.230 nan 0.000 0.413 52 T N -1.367 113.266 114.554 0.131 0.000 2.766 52 T HA 0.329 4.674 4.350 -0.008 0.000 0.295 52 T C 1.216 175.967 174.700 0.085 0.000 1.024 52 T CA 0.071 62.237 62.100 0.110 0.000 1.018 52 T CB 1.484 70.385 68.868 0.055 0.000 1.002 52 T HN 0.674 nan 8.240 nan 0.000 0.532 53 A N 0.518 123.392 122.820 0.089 0.000 1.902 53 A HA -0.069 4.246 4.320 -0.008 0.000 0.217 53 A C 2.048 179.606 177.584 -0.042 0.000 1.181 53 A CA 1.953 54.018 52.037 0.047 0.000 0.623 53 A CB -1.233 17.807 19.000 0.067 0.000 0.818 53 A HN 0.973 nan 8.150 nan 0.000 0.443 54 D N -0.661 119.728 120.400 -0.019 0.000 2.144 54 D HA -0.108 4.527 4.640 -0.008 0.000 0.200 54 D C 1.989 178.249 176.300 -0.065 0.000 0.978 54 D CA 1.445 55.425 54.000 -0.034 0.000 0.833 54 D CB -0.107 40.683 40.800 -0.015 0.000 0.961 54 D HN 0.624 nan 8.370 nan 0.000 0.470 55 E N -0.230 119.930 120.200 -0.067 0.000 2.072 55 E HA -0.118 4.228 4.350 -0.008 0.000 0.191 55 E C 2.078 178.572 176.600 -0.178 0.000 0.985 55 E CA 0.933 57.276 56.400 -0.095 0.000 0.801 55 E CB -0.103 29.565 29.700 -0.054 0.000 0.750 55 E HN 0.282 nan 8.360 nan 0.000 0.452 56 A N 1.668 124.340 122.820 -0.246 0.000 1.933 56 A HA -0.237 4.079 4.320 -0.008 0.000 0.218 56 A C 2.050 179.491 177.584 -0.238 0.000 1.175 56 A CA 1.684 53.483 52.037 -0.397 0.000 0.628 56 A CB -0.378 17.987 19.000 -1.058 0.000 0.814 56 A HN 0.097 nan 8.150 nan 0.000 0.444 57 K N -0.377 119.926 120.400 -0.163 0.000 2.002 57 K HA -0.219 4.096 4.320 -0.008 0.000 0.209 57 K C 1.950 178.534 176.600 -0.027 0.000 1.048 57 K CA 1.845 58.110 56.287 -0.037 0.000 0.930 57 K CB -0.156 32.328 32.500 -0.027 0.000 0.714 57 K HN 0.190 nan 8.250 nan 0.000 0.438 58 K N 0.531 120.876 120.400 -0.092 0.000 2.063 58 K HA -0.055 4.260 4.320 -0.008 0.000 0.208 58 K C 2.008 178.494 176.600 -0.191 0.000 1.048 58 K CA 1.876 58.095 56.287 -0.112 0.000 0.928 58 K CB -0.112 32.325 32.500 -0.104 0.000 0.713 58 K HN 0.250 nan 8.250 nan 0.000 0.442 59 M N -1.294 118.101 119.600 -0.342 0.000 2.175 59 M HA -0.073 4.403 4.480 -0.008 0.000 0.264 59 M C 1.899 177.844 176.300 -0.592 0.000 1.063 59 M CA 1.355 56.256 55.300 -0.666 0.000 1.119 59 M CB -0.270 31.556 32.600 -1.290 0.000 1.377 59 M HN 0.096 nan 8.290 nan 0.000 0.415 60 F N 1.406 121.109 119.950 -0.412 0.000 2.075 60 F HA -0.244 4.278 4.527 -0.008 0.000 0.297 60 F C 2.221 177.981 175.800 -0.067 0.000 1.113 60 F CA 1.541 59.556 58.000 0.024 0.000 1.218 60 F CB 0.085 39.138 39.000 0.088 0.000 0.984 60 F HN 0.115 nan 8.300 nan 0.000 0.472 61 E N -0.294 119.836 120.200 -0.116 0.000 2.085 61 E HA -0.210 4.136 4.350 -0.008 0.000 0.194 61 E C 2.229 178.677 176.600 -0.254 0.000 0.994 61 E CA 1.572 57.847 56.400 -0.208 0.000 0.801 61 E CB -0.233 29.401 29.700 -0.110 0.000 0.743 61 E HN 0.309 nan 8.360 nan 0.000 0.453 62 S N 0.548 116.088 115.700 -0.266 0.000 2.368 62 S HA -0.174 4.291 4.470 -0.008 0.000 0.225 62 S C 2.092 176.284 174.600 -0.679 0.000 1.030 62 S CA 0.985 58.973 58.200 -0.354 0.000 0.999 62 S CB -0.203 62.848 63.200 -0.249 0.000 0.844 62 S HN 0.404 nan 8.310 nan 0.000 0.459 63 A N 0.679 123.101 122.820 -0.664 0.000 1.873 63 A HA -0.141 4.175 4.320 -0.008 0.000 0.215 63 A C 2.431 179.837 177.584 -0.297 0.000 1.186 63 A CA 1.554 53.284 52.037 -0.511 0.000 0.616 63 A CB -1.327 17.718 19.000 0.075 0.000 0.823 63 A HN 0.615 nan 8.150 nan 0.000 0.442 64 c N -0.151 118.238 118.600 -0.353 0.000 2.413 64 c HA -0.112 4.453 4.570 -0.008 0.000 0.276 64 c C 2.322 176.294 174.090 -0.196 0.000 1.248 64 c CA 1.170 57.309 56.329 -0.317 0.000 1.742 64 c CB -1.180 41.039 42.510 -0.485 0.000 2.017 64 c HN 0.603 nan 8.230 nan 0.000 0.481 65 D N 0.150 120.432 120.400 -0.197 0.000 2.183 65 D HA -0.004 4.631 4.640 -0.008 0.000 0.203 65 D C 1.978 178.229 176.300 -0.082 0.000 0.969 65 D CA 1.483 55.410 54.000 -0.122 0.000 0.842 65 D CB -0.542 40.193 40.800 -0.109 0.000 0.957 65 D HN 0.570 nan 8.370 nan 0.000 0.484 66 G N 0.106 108.848 108.800 -0.098 0.000 3.518 66 G HA2 0.337 4.292 3.960 -0.008 0.000 0.273 66 G HA3 0.337 4.292 3.960 -0.008 0.000 0.273 66 G C -0.231 174.674 174.900 0.009 0.000 1.199 66 G CA -0.136 44.963 45.100 -0.002 0.000 0.899 66 G HN 0.081 nan 8.290 nan 0.000 0.533 67 L N 0.033 121.238 121.223 -0.029 0.000 2.476 67 L HA 0.593 4.928 4.340 -0.008 0.000 0.269 67 L C -1.074 175.797 176.870 0.000 0.000 0.965 67 L CA -1.014 53.811 54.840 -0.024 0.000 0.845 67 L CB 1.703 43.767 42.059 0.008 0.000 1.259 67 L HN -0.245 nan 8.230 nan 0.000 0.403 68 K N 3.151 123.551 120.400 0.001 0.000 2.087 68 K HA 0.709 5.025 4.320 -0.008 0.000 0.255 68 K C -0.171 176.510 176.600 0.134 0.000 0.988 68 K CA -0.323 55.988 56.287 0.041 0.000 0.915 68 K CB 1.449 33.960 32.500 0.018 0.000 1.043 68 K HN 0.790 nan 8.250 nan 0.000 0.457 69 A N 1.926 124.820 122.820 0.123 0.000 2.531 69 A HA 0.270 4.585 4.320 -0.008 0.000 0.236 69 A C -0.361 177.357 177.584 0.223 0.000 1.062 69 A CA 0.340 52.470 52.037 0.155 0.000 0.760 69 A CB -0.474 18.568 19.000 0.070 0.000 0.995 69 A HN 0.690 nan 8.150 nan 0.000 0.501 70 Y N -0.494 119.806 120.300 -0.000 0.000 2.805 70 Y HA 0.856 5.402 4.550 -0.007 0.000 0.323 70 Y C 0.052 175.924 175.900 -0.045 0.000 1.279 70 Y CA -0.535 57.552 58.100 -0.021 0.000 1.103 70 Y CB 1.090 39.538 38.460 -0.021 0.000 1.324 70 Y HN 0.779 nan 8.280 nan 0.000 0.498 71 T N -0.580 113.943 114.554 -0.051 0.000 2.906 71 T HA 0.896 5.241 4.350 -0.008 0.000 0.295 71 T C -1.024 173.512 174.700 -0.273 0.000 1.075 71 T CA -0.386 61.562 62.100 -0.253 0.000 1.005 71 T CB 1.592 70.379 68.868 -0.134 0.000 1.136 71 T HN 1.369 nan 8.240 nan 0.000 0.498 72 A N 1.159 123.612 122.820 -0.610 0.000 2.423 72 A HA 0.864 5.179 4.320 -0.008 0.000 0.304 72 A C -0.284 177.002 177.584 -0.498 0.000 1.104 72 A CA -0.911 50.791 52.037 -0.559 0.000 0.757 72 A CB 1.684 20.205 19.000 -0.798 0.000 1.313 72 A HN 0.929 nan 8.150 nan 0.000 0.423 73 T N 1.000 115.450 114.554 -0.173 0.000 2.841 73 T HA 0.455 4.801 4.350 -0.008 0.000 0.285 73 T C -0.495 174.265 174.700 0.100 0.000 0.991 73 T CA -0.342 61.755 62.100 -0.004 0.000 0.966 73 T CB 1.300 70.175 68.868 0.012 0.000 0.962 73 T HN 0.515 nan 8.240 nan 0.000 0.438 74 V N 3.612 123.651 119.914 0.208 0.000 2.521 74 V HA 0.072 4.187 4.120 -0.008 0.000 0.286 74 V C 1.278 177.444 176.094 0.122 0.000 1.034 74 V CA 0.204 62.619 62.300 0.192 0.000 1.045 74 V CB 0.870 32.823 31.823 0.217 0.000 0.974 74 V HN 0.967 nan 8.190 nan 0.000 0.480 75 D N 4.270 124.728 120.400 0.096 0.000 2.214 75 D HA 0.065 4.700 4.640 -0.008 0.000 0.217 75 D C 0.842 177.192 176.300 0.084 0.000 0.973 75 D CA 0.896 54.941 54.000 0.074 0.000 0.880 75 D CB 0.471 41.306 40.800 0.058 0.000 1.031 75 D HN 0.756 nan 8.370 nan 0.000 0.468 76 R N -1.964 118.583 120.500 0.078 0.000 2.741 76 R HA 0.533 4.869 4.340 -0.008 0.000 0.274 76 R C -1.699 174.607 176.300 0.010 0.000 1.029 76 R CA -0.978 55.190 56.100 0.112 0.000 0.880 76 R CB 1.050 31.408 30.300 0.098 0.000 1.264 76 R HN -0.179 nan 8.270 nan 0.000 0.465 77 V N 1.272 121.177 119.914 -0.015 0.000 2.432 77 V HA 0.474 4.589 4.120 -0.008 0.000 0.275 77 V C -0.180 175.747 176.094 -0.278 0.000 1.043 77 V CA -0.074 62.058 62.300 -0.279 0.000 0.925 77 V CB 1.140 32.605 31.823 -0.597 0.000 0.985 77 V HN 0.728 nan 8.190 nan 0.000 0.466 78 S N 3.111 118.481 115.700 -0.551 0.000 2.715 78 S HA 0.874 5.340 4.470 -0.008 0.000 0.307 78 S C -0.233 173.771 174.600 -0.993 0.000 1.119 78 S CA -0.183 57.611 58.200 -0.676 0.000 0.937 78 S CB 2.150 64.944 63.200 -0.676 0.000 1.150 78 S HN 0.982 nan 8.310 nan 0.000 0.521 79 T N -0.722 113.441 114.554 -0.652 0.000 2.906 79 T HA 0.827 5.172 4.350 -0.008 0.000 0.295 79 T C 0.111 174.834 174.700 0.038 0.000 1.061 79 T CA -0.484 61.407 62.100 -0.349 0.000 1.000 79 T CB 1.273 70.034 68.868 -0.177 0.000 1.103 79 T HN 0.783 nan 8.240 nan 0.000 0.486 80 G N -0.307 108.668 108.800 0.291 0.000 3.075 80 G HA2 0.562 4.518 3.960 -0.008 0.000 0.253 80 G HA3 0.562 4.518 3.960 -0.008 0.000 0.253 80 G C 0.578 175.562 174.900 0.140 0.000 1.353 80 G CA -0.189 45.076 45.100 0.274 0.000 1.051 80 G HN 1.095 nan 8.290 nan 0.000 0.553 81 T N -2.503 112.169 114.554 0.196 0.000 3.054 81 T HA 0.442 4.788 4.350 -0.008 0.000 0.255 81 T C 0.122 175.021 174.700 0.332 0.000 1.035 81 T CA 0.089 62.326 62.100 0.229 0.000 0.941 81 T CB -0.456 68.548 68.868 0.227 0.000 1.026 81 T HN 0.743 nan 8.240 nan 0.000 0.533 82 F N -2.079 117.918 119.950 0.078 0.000 2.726 82 F HA 0.673 5.196 4.527 -0.007 0.000 0.324 82 F C 0.751 176.608 175.800 0.095 0.000 1.140 82 F CA -2.833 55.225 58.000 0.098 0.000 0.964 82 F CB 0.199 39.270 39.000 0.118 0.000 1.399 82 F HN -0.139 nan 8.300 nan 0.000 0.491 83 F N 0.745 120.656 119.950 -0.066 0.000 2.045 83 F HA -0.249 4.274 4.527 -0.007 0.000 0.297 83 F C 1.569 177.007 175.800 -0.604 0.000 1.114 83 F CA 2.271 60.056 58.000 -0.358 0.000 1.207 83 F CB -0.306 38.396 39.000 -0.497 0.000 0.964 83 F HN 0.332 nan 8.300 nan 0.000 0.486 84 F N -0.382 119.246 119.950 -0.536 0.000 2.748 84 F HA 0.072 4.594 4.527 -0.008 0.000 0.299 84 F C 0.752 176.198 175.800 -0.590 0.000 1.154 84 F CA 0.434 58.006 58.000 -0.714 0.000 1.446 84 F CB -0.214 38.507 39.000 -0.464 0.000 1.112 84 F HN 0.000 nan 8.300 nan 0.000 0.584 85 Q N -0.675 118.662 119.800 -0.772 0.000 2.965 85 Q HA 0.172 4.508 4.340 -0.008 0.000 0.288 85 Q C 0.120 176.028 176.000 -0.152 0.000 0.974 85 Q CA -0.233 55.236 55.803 -0.556 0.000 0.849 85 Q CB 1.156 29.408 28.738 -0.810 0.000 1.280 85 Q HN 0.382 nan 8.270 nan 0.000 0.441 86 C N 0.917 120.213 119.300 -0.006 0.000 3.082 86 C HA 0.387 4.842 4.460 -0.008 0.000 0.281 86 C C 0.520 175.527 174.990 0.028 0.000 1.450 86 C CA 0.255 59.261 59.018 -0.021 0.000 1.688 86 C CB 0.601 28.265 27.740 -0.127 0.000 2.049 86 C HN 0.424 nan 8.230 nan 0.000 0.641 87 V N 2.774 122.692 119.914 0.006 0.000 2.483 87 V HA 0.619 4.735 4.120 -0.008 0.000 0.297 87 V C -0.841 175.249 176.094 -0.007 0.000 1.027 87 V CA -0.230 61.975 62.300 -0.158 0.000 0.855 87 V CB 0.993 32.666 31.823 -0.251 0.000 0.995 87 V HN 0.529 nan 8.190 nan 0.000 0.424 88 F N 2.789 122.652 119.950 -0.146 0.000 2.662 88 F HA 0.774 5.297 4.527 -0.007 0.000 0.312 88 F C -1.142 174.590 175.800 -0.113 0.000 1.113 88 F CA -1.568 56.365 58.000 -0.112 0.000 0.951 88 F CB 1.496 40.477 39.000 -0.031 0.000 1.344 88 F HN 0.180 nan 8.300 nan 0.000 0.462 89 L N 3.190 124.449 121.223 0.059 0.000 2.261 89 L HA 0.372 4.707 4.340 -0.008 0.000 0.289 89 L C -0.543 176.423 176.870 0.161 0.000 1.059 89 L CA -0.798 54.039 54.840 -0.004 0.000 0.816 89 L CB 1.108 43.122 42.059 -0.075 0.000 1.191 89 L HN 0.531 nan 8.230 nan 0.000 0.431 90 L N 5.310 126.599 121.223 0.110 0.000 2.360 90 L HA 0.310 4.645 4.340 -0.008 0.000 0.276 90 L C -0.243 176.701 176.870 0.124 0.000 1.121 90 L CA 0.437 55.381 54.840 0.174 0.000 0.845 90 L CB 0.599 42.717 42.059 0.098 0.000 1.143 90 L HN 0.393 nan 8.230 nan 0.000 0.452 91 L N 4.382 125.673 121.223 0.113 0.000 2.334 91 L HA 0.410 4.746 4.340 -0.008 0.000 0.275 91 L C 0.203 177.098 176.870 0.042 0.000 1.036 91 L CA -1.034 53.851 54.840 0.076 0.000 0.807 91 L CB 1.119 43.210 42.059 0.053 0.000 1.231 91 L HN 0.513 nan 8.230 nan 0.000 0.438 92 Q N 1.118 120.940 119.800 0.038 0.000 2.330 92 Q HA 0.039 4.374 4.340 -0.008 0.000 0.279 92 Q C 0.391 176.407 176.000 0.028 0.000 1.024 92 Q CA 0.134 55.956 55.803 0.032 0.000 0.900 92 Q CB 0.866 29.621 28.738 0.029 0.000 1.221 92 Q HN 0.667 nan 8.270 nan 0.000 0.396 93 T N -0.996 113.577 114.554 0.032 0.000 4.099 93 T HA 0.133 4.478 4.350 -0.008 0.000 0.223 93 T C 0.626 175.357 174.700 0.053 0.000 0.968 93 T CA -0.586 61.539 62.100 0.042 0.000 0.966 93 T CB -0.886 68.009 68.868 0.045 0.000 1.328 93 T HN 0.512 nan 8.240 nan 0.000 0.783 94 T N -0.275 114.310 114.554 0.051 0.000 2.813 94 T HA 0.251 4.596 4.350 -0.008 0.000 0.297 94 T C -1.607 173.123 174.700 0.050 0.000 1.036 94 T CA -1.558 60.570 62.100 0.046 0.000 1.044 94 T CB 0.679 69.572 68.868 0.042 0.000 0.993 94 T HN -0.034 nan 8.240 nan 0.000 0.535 95 P HA -0.157 nan 4.420 nan 0.000 0.216 95 P C 1.661 178.962 177.300 0.001 0.000 1.153 95 P CA 1.436 64.551 63.100 0.024 0.000 0.858 95 P CB -0.016 31.694 31.700 0.015 0.000 0.789 96 E N -0.716 119.481 120.200 -0.004 0.000 2.106 96 E HA -0.104 4.241 4.350 -0.008 0.000 0.192 96 E C 1.762 178.274 176.600 -0.145 0.000 0.984 96 E CA 1.151 57.511 56.400 -0.067 0.000 0.806 96 E CB -1.050 28.655 29.700 0.009 0.000 0.750 96 E HN 0.033 nan 8.360 nan 0.000 0.458 97 V N 1.346 121.278 119.914 0.030 0.000 2.323 97 V HA -0.215 3.900 4.120 -0.008 0.000 0.244 97 V C 2.485 178.675 176.094 0.161 0.000 1.041 97 V CA 1.629 64.004 62.300 0.127 0.000 1.025 97 V CB -0.293 31.652 31.823 0.203 0.000 0.656 97 V HN 0.342 nan 8.190 nan 0.000 0.451 98 M N -0.535 119.160 119.600 0.159 0.000 2.132 98 M HA -0.152 4.324 4.480 -0.008 0.000 0.263 98 M C 2.094 178.438 176.300 0.074 0.000 1.065 98 M CA 1.589 57.020 55.300 0.217 0.000 1.122 98 M CB -1.257 31.441 32.600 0.163 0.000 1.365 98 M HN 0.401 nan 8.290 nan 0.000 0.411 99 E N 0.343 120.549 120.200 0.009 0.000 2.106 99 E HA -0.081 4.265 4.350 -0.008 0.000 0.192 99 E C 2.121 178.703 176.600 -0.029 0.000 0.984 99 E CA 1.121 57.532 56.400 0.018 0.000 0.806 99 E CB -0.075 29.593 29.700 -0.053 0.000 0.750 99 E HN 0.499 nan 8.360 nan 0.000 0.458 100 A N 0.899 123.587 122.820 -0.220 0.000 1.902 100 A HA -0.123 4.193 4.320 -0.008 0.000 0.217 100 A C 2.387 179.913 177.584 -0.097 0.000 1.181 100 A CA 1.744 53.611 52.037 -0.283 0.000 0.623 100 A CB -1.116 17.410 19.000 -0.790 0.000 0.818 100 A HN 0.380 nan 8.150 nan 0.000 0.443 101 G N -0.626 108.082 108.800 -0.153 0.000 2.418 101 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.217 101 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.217 101 G C 1.497 176.237 174.900 -0.268 0.000 1.158 101 G CA 1.074 45.928 45.100 -0.410 0.000 0.771 101 G HN 0.668 nan 8.290 nan 0.000 0.545 102 E N -0.181 119.933 120.200 -0.143 0.000 2.051 102 E HA -0.183 4.163 4.350 -0.008 0.000 0.192 102 E C 2.135 178.698 176.600 -0.062 0.000 0.991 102 E CA 0.835 57.186 56.400 -0.082 0.000 0.799 102 E CB -0.269 29.425 29.700 -0.010 0.000 0.748 102 E HN 0.643 nan 8.360 nan 0.000 0.449 103 H N -0.793 118.239 119.070 -0.063 0.000 2.395 103 H HA -0.073 4.479 4.556 -0.008 0.000 0.299 103 H C 2.378 177.781 175.328 0.125 0.000 1.070 103 H CA 1.219 57.265 56.048 -0.003 0.000 1.356 103 H CB 0.032 29.814 29.762 0.033 0.000 1.401 103 H HN 0.358 nan 8.280 nan 0.000 0.524 104 C N 0.891 120.328 119.300 0.229 0.000 2.440 104 C HA -0.059 4.396 4.460 -0.008 0.000 0.278 104 C C 2.610 177.749 174.990 0.249 0.000 1.295 104 C CA 0.610 59.801 59.018 0.288 0.000 1.738 104 C CB -0.456 27.381 27.740 0.163 0.000 1.987 104 C HN 0.508 nan 8.230 nan 0.000 0.492 105 K N 0.854 121.299 120.400 0.074 0.000 2.148 105 K HA -0.092 4.223 4.320 -0.008 0.000 0.204 105 K C 1.632 178.256 176.600 0.041 0.000 1.050 105 K CA 1.176 57.488 56.287 0.041 0.000 0.942 105 K CB -0.281 32.189 32.500 -0.050 0.000 0.724 105 K HN 0.626 nan 8.250 nan 0.000 0.446 106 N N 0.125 118.803 118.700 -0.036 0.000 2.039 106 N HA -0.154 4.582 4.740 -0.008 0.000 0.193 106 N C 1.743 177.191 175.510 -0.103 0.000 1.044 106 N CA 1.169 54.134 53.050 -0.142 0.000 0.847 106 N CB -0.181 38.109 38.487 -0.328 0.000 1.030 106 N HN 0.271 nan 8.380 nan 0.000 0.422 107 H N -0.611 118.490 119.070 0.051 0.000 2.352 107 H HA -0.080 4.472 4.556 -0.008 0.000 0.299 107 H C 0.774 176.052 175.328 -0.085 0.000 1.097 107 H CA 1.306 57.352 56.048 -0.004 0.000 1.311 107 H CB -0.014 29.767 29.762 0.032 0.000 1.377 107 H HN 0.209 nan 8.280 nan 0.000 0.504 108 F N 0.662 120.671 119.950 0.099 0.000 2.664 108 F HA 0.112 4.634 4.527 -0.007 0.000 0.301 108 F C 0.412 176.219 175.800 0.013 0.000 1.126 108 F CA -0.217 57.811 58.000 0.046 0.000 1.373 108 F CB -0.204 38.818 39.000 0.037 0.000 1.042 108 F HN 0.037 nan 8.300 nan 0.000 0.535 109 N N -0.311 118.452 118.700 0.105 0.000 2.714 109 N HA -0.214 4.521 4.740 -0.008 0.000 0.252 109 N C -0.376 175.171 175.510 0.060 0.000 1.014 109 N CA 0.553 53.632 53.050 0.047 0.000 0.735 109 N CB -1.746 36.754 38.487 0.021 0.000 0.924 109 N HN 0.188 nan 8.380 nan 0.000 0.540 110 C N 0.230 119.570 119.300 0.067 0.000 2.604 110 C HA 0.357 4.812 4.460 -0.008 0.000 0.396 110 C C 1.557 176.558 174.990 0.018 0.000 1.282 110 C CA -0.401 58.643 59.018 0.044 0.000 2.292 110 C CB 0.897 28.657 27.740 0.033 0.000 2.633 110 C HN 0.414 nan 8.230 nan 0.000 0.620 111 S N 0.698 116.407 115.700 0.016 0.000 2.672 111 S HA 0.335 4.800 4.470 -0.008 0.000 0.276 111 S C 0.119 174.722 174.600 0.005 0.000 1.207 111 S CA -0.365 57.840 58.200 0.009 0.000 1.002 111 S CB 0.773 63.981 63.200 0.014 0.000 0.998 111 S HN 0.834 nan 8.310 nan 0.000 0.542 112 T N 2.941 117.497 114.554 0.003 0.000 2.905 112 T HA 0.236 4.581 4.350 -0.008 0.000 0.299 112 T C 0.928 175.635 174.700 0.011 0.000 1.024 112 T CA 0.220 62.324 62.100 0.006 0.000 1.151 112 T CB -0.065 68.807 68.868 0.006 0.000 0.987 112 T HN 0.830 nan 8.240 nan 0.000 0.535 113 T N -0.065 114.500 114.554 0.018 0.000 2.511 113 T HA 0.637 4.983 4.350 -0.008 0.000 0.209 113 T C 0.447 175.169 174.700 0.037 0.000 0.805 113 T CA -0.541 61.575 62.100 0.026 0.000 1.241 113 T CB 0.403 69.292 68.868 0.034 0.000 1.785 113 T HN 0.584 nan 8.240 nan 0.000 0.492 114 T N 0.040 114.627 114.554 0.055 0.000 2.944 114 T HA 0.679 5.025 4.350 -0.008 0.000 0.284 114 T C -2.724 172.032 174.700 0.093 0.000 1.010 114 T CA -1.541 60.596 62.100 0.063 0.000 1.025 114 T CB -0.079 68.825 68.868 0.060 0.000 1.079 114 T HN 0.448 nan 8.240 nan 0.000 0.516 115 P HA 0.026 nan 4.420 nan 0.000 0.264 115 P C -1.061 176.353 177.300 0.189 0.000 1.179 115 P CA -0.148 63.023 63.100 0.117 0.000 0.763 115 P CB -0.011 31.741 31.700 0.087 0.000 0.806 116 Y N 3.764 124.096 120.300 0.053 0.000 2.537 116 Y HA 0.181 4.727 4.550 -0.007 0.000 0.339 116 Y C 0.398 176.348 175.900 0.085 0.000 1.066 116 Y CA -0.290 57.851 58.100 0.069 0.000 1.357 116 Y CB 0.087 38.583 38.460 0.060 0.000 1.175 116 Y HN 0.263 nan 8.280 nan 0.000 0.525 117 M N 11.204 130.757 119.600 -0.078 0.000 2.561 117 M HA 0.344 4.819 4.480 -0.008 0.000 0.266 117 M C -2.713 173.460 176.300 -0.210 0.000 1.080 117 M CA -2.055 53.181 55.300 -0.107 0.000 0.993 117 M CB 0.478 33.067 32.600 -0.019 0.000 1.303 117 M HN 0.358 nan 8.290 nan 0.000 0.462 118 P HA 0.002 nan 4.420 nan 0.000 0.261 118 P C -1.399 175.856 177.300 -0.076 0.000 1.183 118 P CA 0.908 63.667 63.100 -0.569 0.000 0.761 118 P CB 0.091 31.472 31.700 -0.532 0.000 0.785 119 H N 2.014 120.988 119.070 -0.161 0.000 3.042 119 H HA 0.469 5.021 4.556 -0.008 0.000 0.346 119 H C -1.837 173.423 175.328 -0.114 0.000 1.294 119 H CA -1.243 54.771 56.048 -0.058 0.000 1.141 119 H CB 1.198 30.951 29.762 -0.015 0.000 1.872 119 H HN 0.354 nan 8.280 nan 0.000 0.541 120 L N 2.115 123.285 121.223 -0.087 0.000 2.318 120 L HA 0.379 4.714 4.340 -0.008 0.000 0.277 120 L C -0.515 176.256 176.870 -0.166 0.000 1.008 120 L CA -0.422 54.227 54.840 -0.319 0.000 0.846 120 L CB 1.243 43.006 42.059 -0.493 0.000 1.220 120 L HN 0.624 nan 8.230 nan 0.000 0.423 121 S N 4.924 120.538 115.700 -0.144 0.000 2.549 121 S HA 0.225 4.690 4.470 -0.008 0.000 0.283 121 S C 0.957 175.532 174.600 -0.042 0.000 1.320 121 S CA -0.309 57.922 58.200 0.052 0.000 1.058 121 S CB 1.126 64.381 63.200 0.091 0.000 0.882 121 S HN 0.650 nan 8.310 nan 0.000 0.498 122 L N 1.651 122.844 121.223 -0.051 0.000 2.537 122 L HA 0.432 4.767 4.340 -0.008 0.000 0.224 122 L C -0.225 176.531 176.870 -0.191 0.000 1.065 122 L CA 0.258 54.990 54.840 -0.181 0.000 0.860 122 L CB 0.230 42.179 42.059 -0.184 0.000 1.086 122 L HN 0.419 nan 8.230 nan 0.000 0.482 123 L N -0.951 120.218 121.223 -0.091 0.000 2.513 123 L HA 0.408 4.744 4.340 -0.008 0.000 0.261 123 L C -1.771 175.045 176.870 -0.090 0.000 0.945 123 L CA -0.237 54.547 54.840 -0.093 0.000 0.848 123 L CB 1.711 43.694 42.059 -0.127 0.000 1.334 123 L HN -0.121 nan 8.230 nan 0.000 0.407 124 Y N 4.260 124.447 120.300 -0.188 0.000 2.328 124 Y HA 0.852 5.399 4.550 -0.006 0.000 0.337 124 Y C 0.375 175.718 175.900 -0.928 0.000 0.966 124 Y CA -0.580 56.997 58.100 -0.872 0.000 1.136 124 Y CB 1.948 39.673 38.460 -1.225 0.000 1.170 124 Y HN 0.891 nan 8.280 nan 0.000 0.470 125 A N 2.773 125.177 122.820 -0.693 0.000 2.567 125 A HA 0.508 4.823 4.320 -0.008 0.000 0.291 125 A C -1.693 175.906 177.584 0.026 0.000 1.048 125 A CA -1.028 50.905 52.037 -0.173 0.000 0.661 125 A CB 1.491 20.476 19.000 -0.026 0.000 1.288 125 A HN 0.719 nan 8.150 nan 0.000 0.424 126 E N 0.868 121.172 120.200 0.174 0.000 2.149 126 E HA 0.561 4.906 4.350 -0.008 0.000 0.255 126 E C -1.099 175.559 176.600 0.096 0.000 0.888 126 E CA -0.127 56.358 56.400 0.142 0.000 0.742 126 E CB 1.089 30.889 29.700 0.167 0.000 1.164 126 E HN 0.507 nan 8.360 nan 0.000 0.422 127 L N 1.076 122.338 121.223 0.066 0.000 2.286 127 L HA 0.547 4.883 4.340 -0.008 0.000 0.265 127 L C 0.792 177.693 176.870 0.052 0.000 1.012 127 L CA -1.144 53.734 54.840 0.065 0.000 0.818 127 L CB 1.623 43.710 42.059 0.045 0.000 1.337 127 L HN 0.399 nan 8.230 nan 0.000 0.438 128 T N -3.687 110.900 114.554 0.055 0.000 2.816 128 T HA 0.180 4.525 4.350 -0.008 0.000 0.282 128 T C 0.803 175.522 174.700 0.032 0.000 0.993 128 T CA -0.512 61.614 62.100 0.044 0.000 0.994 128 T CB 1.212 70.108 68.868 0.045 0.000 1.025 128 T HN 0.648 nan 8.240 nan 0.000 0.529 129 E N 0.561 120.777 120.200 0.027 0.000 2.097 129 E HA -0.187 4.158 4.350 -0.008 0.000 0.196 129 E C 2.093 178.700 176.600 0.012 0.000 1.000 129 E CA 1.839 58.249 56.400 0.016 0.000 0.804 129 E CB -0.135 29.576 29.700 0.018 0.000 0.740 129 E HN 0.797 nan 8.360 nan 0.000 0.454 130 E N 0.874 121.089 120.200 0.025 0.000 2.023 130 E HA -0.202 4.144 4.350 -0.008 0.000 0.196 130 E C 1.954 178.582 176.600 0.045 0.000 1.003 130 E CA 1.398 57.817 56.400 0.032 0.000 0.809 130 E CB -0.114 29.609 29.700 0.039 0.000 0.755 130 E HN 0.279 nan 8.360 nan 0.000 0.449 131 E N 0.660 120.901 120.200 0.070 0.000 2.171 131 E HA -0.246 4.100 4.350 -0.008 0.000 0.197 131 E C 2.008 178.608 176.600 0.000 0.000 0.997 131 E CA 1.014 57.491 56.400 0.129 0.000 0.810 131 E CB -0.092 29.706 29.700 0.164 0.000 0.738 131 E HN 0.125 nan 8.360 nan 0.000 0.467 132 K N 0.824 121.195 120.400 -0.048 0.000 2.007 132 K HA -0.092 4.223 4.320 -0.008 0.000 0.206 132 K C 2.141 178.653 176.600 -0.145 0.000 1.047 132 K CA 0.790 56.997 56.287 -0.133 0.000 0.937 132 K CB 0.193 32.648 32.500 -0.074 0.000 0.718 132 K HN -0.163 nan 8.250 nan 0.000 0.438 133 K N 0.925 121.283 120.400 -0.069 0.000 2.152 133 K HA -0.132 4.184 4.320 -0.008 0.000 0.206 133 K C 1.596 178.170 176.600 -0.043 0.000 1.048 133 K CA 1.461 57.718 56.287 -0.050 0.000 0.933 133 K CB -0.362 32.129 32.500 -0.015 0.000 0.721 133 K HN 0.340 nan 8.250 nan 0.000 0.447 134 N N 0.123 118.812 118.700 -0.018 0.000 2.216 134 N HA -0.103 4.632 4.740 -0.008 0.000 0.183 134 N C 1.763 177.257 175.510 -0.026 0.000 1.017 134 N CA 0.740 53.822 53.050 0.054 0.000 0.861 134 N CB -0.013 38.594 38.487 0.201 0.000 0.986 134 N HN 0.127 nan 8.380 nan 0.000 0.428 135 A N 1.128 123.709 122.820 -0.399 0.000 1.969 135 A HA -0.178 4.137 4.320 -0.008 0.000 0.218 135 A C 2.113 179.470 177.584 -0.378 0.000 1.169 135 A CA 1.015 52.552 52.037 -0.833 0.000 0.635 135 A CB -0.447 17.710 19.000 -1.405 0.000 0.810 135 A HN 0.286 nan 8.150 nan 0.000 0.445 136 Q N -0.150 119.490 119.800 -0.267 0.000 2.020 136 Q HA -0.222 4.114 4.340 -0.008 0.000 0.202 136 Q C 1.909 177.869 176.000 -0.066 0.000 0.982 136 Q CA 1.853 57.540 55.803 -0.193 0.000 0.838 136 Q CB -0.168 28.491 28.738 -0.132 0.000 0.899 136 Q HN 0.779 nan 8.270 nan 0.000 0.423 137 E N 0.254 120.467 120.200 0.022 0.000 2.085 137 E HA -0.242 4.103 4.350 -0.008 0.000 0.194 137 E C 1.987 178.646 176.600 0.099 0.000 0.994 137 E CA 1.247 57.717 56.400 0.116 0.000 0.801 137 E CB -0.061 29.685 29.700 0.076 0.000 0.743 137 E HN 0.062 nan 8.360 nan 0.000 0.453 138 K N 1.270 121.700 120.400 0.051 0.000 2.097 138 K HA -0.113 4.202 4.320 -0.008 0.000 0.206 138 K C 1.828 178.433 176.600 0.008 0.000 1.049 138 K CA 1.343 57.672 56.287 0.071 0.000 0.933 138 K CB -0.453 32.151 32.500 0.175 0.000 0.717 138 K HN 0.129 nan 8.250 nan 0.000 0.442 139 A N -0.176 122.584 122.820 -0.101 0.000 1.865 139 A HA -0.193 4.122 4.320 -0.008 0.000 0.217 139 A C 2.186 179.665 177.584 -0.175 0.000 1.191 139 A CA 1.833 53.747 52.037 -0.204 0.000 0.623 139 A CB -1.162 17.602 19.000 -0.392 0.000 0.826 139 A HN 0.461 nan 8.150 nan 0.000 0.444 140 Y N 0.295 120.573 120.300 -0.037 0.000 2.128 140 Y HA -0.232 4.313 4.550 -0.009 0.000 0.284 140 Y C 3.087 178.977 175.900 -0.017 0.000 1.154 140 Y CA 1.736 59.819 58.100 -0.027 0.000 1.149 140 Y CB -0.835 37.607 38.460 -0.031 0.000 0.976 140 Y HN 0.292 nan 8.280 nan 0.000 0.505 141 T N 0.774 115.418 114.554 0.149 0.000 2.653 141 T HA -0.241 4.105 4.350 -0.008 0.000 0.268 141 T C 1.855 176.586 174.700 0.050 0.000 1.035 141 T CA 1.788 63.938 62.100 0.083 0.000 1.154 141 T CB -0.610 68.297 68.868 0.066 0.000 0.862 141 T HN 0.252 nan 8.240 nan 0.000 0.441 142 L N 0.018 121.258 121.223 0.030 0.000 2.201 142 L HA 0.075 4.410 4.340 -0.008 0.000 0.212 142 L C 0.891 177.760 176.870 -0.001 0.000 1.105 142 L CA 0.779 55.622 54.840 0.005 0.000 0.775 142 L CB 0.032 42.084 42.059 -0.012 0.000 0.913 142 L HN 0.200 nan 8.230 nan 0.000 0.440 143 D N -0.992 119.414 120.400 0.011 0.000 2.411 143 D HA 0.044 4.679 4.640 -0.008 0.000 0.239 143 D C 0.797 177.148 176.300 0.085 0.000 1.307 143 D CA 0.172 54.181 54.000 0.015 0.000 0.930 143 D CB 1.049 41.834 40.800 -0.025 0.000 1.395 143 D HN -0.018 nan 8.370 nan 0.000 0.536 144 S N 0.688 116.446 115.700 0.098 0.000 2.507 144 S HA -0.108 4.357 4.470 -0.008 0.000 0.235 144 S C 1.238 175.917 174.600 0.132 0.000 0.988 144 S CA 0.842 59.127 58.200 0.141 0.000 0.944 144 S CB -0.139 63.100 63.200 0.066 0.000 0.762 144 S HN 0.271 nan 8.310 nan 0.000 0.526 145 S N 0.461 116.217 115.700 0.093 0.000 2.552 145 S HA 0.431 4.896 4.470 -0.008 0.000 0.246 145 S C 1.014 175.672 174.600 0.097 0.000 1.019 145 S CA -0.581 57.665 58.200 0.076 0.000 1.045 145 S CB -0.415 62.807 63.200 0.037 0.000 0.784 145 S HN 0.440 nan 8.310 nan 0.000 0.453 146 L N 0.663 121.976 121.223 0.150 0.000 2.109 146 L HA 0.056 4.391 4.340 -0.008 0.000 0.207 146 L C 0.182 177.150 176.870 0.163 0.000 1.086 146 L CA 0.654 55.573 54.840 0.131 0.000 0.760 146 L CB -0.470 41.623 42.059 0.056 0.000 0.910 146 L HN 0.273 nan 8.230 nan 0.000 0.437 147 D N 0.464 120.991 120.400 0.210 0.000 2.450 147 D HA 0.273 4.909 4.640 -0.008 0.000 0.247 147 D C 1.106 177.469 176.300 0.106 0.000 1.162 147 D CA 1.245 55.338 54.000 0.155 0.000 0.879 147 D CB 0.921 41.794 40.800 0.120 0.000 1.163 147 D HN 0.323 nan 8.370 nan 0.000 0.472 148 G N 1.734 110.595 108.800 0.102 0.000 2.199 148 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.254 148 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.254 148 G C 0.310 175.270 174.900 0.100 0.000 0.982 148 G CA 0.033 45.183 45.100 0.083 0.000 0.632 148 G HN 0.528 nan 8.290 nan 0.000 0.529 149 L N 2.713 124.018 121.223 0.135 0.000 2.534 149 L HA 0.603 4.938 4.340 -0.008 0.000 0.271 149 L C 0.342 177.359 176.870 0.246 0.000 1.178 149 L CA 0.299 55.240 54.840 0.169 0.000 0.907 149 L CB 0.733 42.901 42.059 0.183 0.000 1.164 149 L HN 0.150 nan 8.230 nan 0.000 0.482 150 S N 5.990 121.801 115.700 0.185 0.000 2.475 150 S HA 0.767 5.233 4.470 -0.008 0.000 0.298 150 S C -0.699 174.040 174.600 0.231 0.000 1.119 150 S CA -0.380 57.901 58.200 0.135 0.000 1.085 150 S CB 0.877 64.097 63.200 0.034 0.000 1.028 150 S HN 0.516 nan 8.310 nan 0.000 0.489 151 F N -0.120 119.865 119.950 0.059 0.000 2.613 151 F HA 0.833 5.356 4.527 -0.006 0.000 0.314 151 F C -0.653 175.150 175.800 0.006 0.000 1.075 151 F CA -1.571 56.461 58.000 0.053 0.000 0.945 151 F CB 1.098 40.198 39.000 0.167 0.000 1.310 151 F HN 0.348 nan 8.300 nan 0.000 0.467 152 R N 1.893 122.468 120.500 0.125 0.000 2.297 152 R HA 0.637 4.973 4.340 -0.008 0.000 0.308 152 R C -1.671 174.632 176.300 0.004 0.000 1.029 152 R CA -0.431 55.659 56.100 -0.016 0.000 0.929 152 R CB 0.882 31.193 30.300 0.019 0.000 1.046 152 R HN 0.891 nan 8.270 nan 0.000 0.461 153 L N 5.748 126.842 121.223 -0.215 0.000 2.283 153 L HA 0.368 4.703 4.340 -0.008 0.000 0.281 153 L C 0.555 177.352 176.870 -0.121 0.000 1.033 153 L CA -0.119 54.588 54.840 -0.221 0.000 0.848 153 L CB 1.139 42.791 42.059 -0.677 0.000 1.226 153 L HN 0.897 nan 8.230 nan 0.000 0.429 154 N N 1.613 120.318 118.700 0.009 0.000 2.184 154 N HA 0.200 4.935 4.740 -0.008 0.000 0.206 154 N C 0.285 175.839 175.510 0.074 0.000 1.151 154 N CA -0.622 52.454 53.050 0.043 0.000 0.878 154 N CB 0.778 39.291 38.487 0.043 0.000 1.014 154 N HN 0.425 nan 8.380 nan 0.000 0.512 155 R N 0.202 120.764 120.500 0.103 0.000 2.808 155 R HA 0.554 4.890 4.340 -0.008 0.000 0.272 155 R C -1.521 174.894 176.300 0.192 0.000 0.995 155 R CA -0.600 55.580 56.100 0.133 0.000 0.917 155 R CB 2.200 32.586 30.300 0.143 0.000 1.217 155 R HN -0.003 nan 8.270 nan 0.000 0.471 156 L N 0.955 122.313 121.223 0.226 0.000 2.354 156 L HA 0.838 5.173 4.340 -0.008 0.000 0.269 156 L C -0.720 176.444 176.870 0.489 0.000 1.005 156 L CA -1.068 53.980 54.840 0.346 0.000 0.819 156 L CB 2.180 44.432 42.059 0.321 0.000 1.311 156 L HN 0.717 nan 8.230 nan 0.000 0.423 157 A N 2.662 125.721 122.820 0.398 0.000 2.355 157 A HA 0.707 5.023 4.320 -0.008 0.000 0.317 157 A C -1.319 176.116 177.584 -0.248 0.000 1.094 157 A CA -0.487 51.650 52.037 0.166 0.000 0.764 157 A CB 1.661 20.744 19.000 0.139 0.000 1.230 157 A HN 0.521 nan 8.150 nan 0.000 0.448 158 L N 2.573 123.362 121.223 -0.723 0.000 2.257 158 L HA 0.648 4.984 4.340 -0.008 0.000 0.290 158 L C -0.882 175.647 176.870 -0.569 0.000 1.044 158 L CA -0.133 54.138 54.840 -0.949 0.000 0.810 158 L CB 0.432 41.638 42.059 -1.423 0.000 1.193 158 L HN 0.658 nan 8.230 nan 0.000 0.425 159 C N 4.123 123.069 119.300 -0.591 0.000 2.441 159 C HA 0.456 4.911 4.460 -0.008 0.000 0.318 159 C C -0.007 174.675 174.990 -0.512 0.000 1.222 159 C CA -1.260 57.375 59.018 -0.638 0.000 1.474 159 C CB 1.427 28.435 27.740 -1.220 0.000 2.125 159 C HN 0.708 nan 8.230 nan 0.000 0.479 160 K N 2.458 122.586 120.400 -0.453 0.000 2.316 160 K HA 0.486 4.801 4.320 -0.008 0.000 0.289 160 K C 0.071 176.345 176.600 -0.544 0.000 1.070 160 K CA 0.377 56.314 56.287 -0.584 0.000 0.928 160 K CB 0.739 32.971 32.500 -0.447 0.000 1.039 160 K HN 0.902 nan 8.250 nan 0.000 0.480 161 T N -0.790 113.394 114.554 -0.618 0.000 2.881 161 T HA 0.143 4.489 4.350 -0.008 0.000 0.290 161 T C -0.700 173.753 174.700 -0.412 0.000 1.000 161 T CA -1.073 60.602 62.100 -0.708 0.000 0.978 161 T CB 1.667 69.855 68.868 -1.134 0.000 0.997 161 T HN 0.328 nan 8.240 nan 0.000 0.443 162 D N 3.291 123.610 120.400 -0.136 0.000 2.468 162 D HA 0.114 4.749 4.640 -0.008 0.000 0.218 162 D C 1.726 178.078 176.300 0.087 0.000 1.155 162 D CA -0.202 53.796 54.000 -0.004 0.000 0.924 162 D CB 0.974 41.842 40.800 0.113 0.000 1.029 162 D HN 0.778 nan 8.370 nan 0.000 0.515 163 T N 0.517 115.013 114.554 -0.097 0.000 2.946 163 T HA -0.192 4.154 4.350 -0.008 0.000 0.270 163 T C 1.105 175.783 174.700 -0.038 0.000 1.129 163 T CA 1.166 63.189 62.100 -0.128 0.000 1.103 163 T CB -0.029 68.722 68.868 -0.195 0.000 0.839 163 T HN 0.435 nan 8.240 nan 0.000 0.544 164 E N 0.364 120.626 120.200 0.103 0.000 2.489 164 E HA 0.104 4.450 4.350 -0.008 0.000 0.204 164 E C -0.070 176.680 176.600 0.250 0.000 1.006 164 E CA -0.199 56.312 56.400 0.186 0.000 0.936 164 E CB 0.270 30.031 29.700 0.102 0.000 1.002 164 E HN 0.432 nan 8.360 nan 0.000 0.488 165 D N 1.472 122.042 120.400 0.283 0.000 2.359 165 D HA 0.008 4.643 4.640 -0.008 0.000 0.250 165 D C 0.472 176.845 176.300 0.121 0.000 1.264 165 D CA 0.262 54.372 54.000 0.183 0.000 0.911 165 D CB 0.660 41.576 40.800 0.194 0.000 1.056 165 D HN -0.139 nan 8.370 nan 0.000 0.499 166 K N 1.494 121.818 120.400 -0.126 0.000 2.504 166 K HA -0.055 4.260 4.320 -0.008 0.000 0.195 166 K C 1.601 178.003 176.600 -0.330 0.000 1.036 166 K CA 1.048 56.998 56.287 -0.562 0.000 0.984 166 K CB 0.155 31.962 32.500 -1.154 0.000 0.788 166 K HN 0.518 nan 8.250 nan 0.000 0.488 167 T N -1.674 112.779 114.554 -0.169 0.000 3.054 167 T HA 0.111 4.456 4.350 -0.008 0.000 0.259 167 T C 1.093 175.730 174.700 -0.104 0.000 1.092 167 T CA -0.019 62.028 62.100 -0.088 0.000 1.121 167 T CB -0.154 68.686 68.868 -0.046 0.000 0.912 167 T HN 0.229 nan 8.240 nan 0.000 0.489 168 L N -0.826 120.247 121.223 -0.251 0.000 4.937 168 L HA -0.242 4.093 4.340 -0.008 0.000 0.422 168 L C 1.475 178.300 176.870 -0.074 0.000 1.059 168 L CA 0.914 55.433 54.840 -0.536 0.000 1.111 168 L CB -1.939 39.836 42.059 -0.473 0.000 2.033 168 L HN 0.284 nan 8.230 nan 0.000 0.708 169 E N 0.512 120.719 120.200 0.013 0.000 2.153 169 E HA -0.143 4.203 4.350 -0.008 0.000 0.194 169 E C 1.965 178.647 176.600 0.135 0.000 0.988 169 E CA 1.940 58.387 56.400 0.078 0.000 0.811 169 E CB 0.043 29.772 29.700 0.048 0.000 0.746 169 E HN 0.717 nan 8.360 nan 0.000 0.466 170 T N -2.853 111.820 114.554 0.199 0.000 3.081 170 T HA -0.043 4.303 4.350 -0.008 0.000 0.255 170 T C 0.114 174.964 174.700 0.251 0.000 1.113 170 T CA -0.304 61.911 62.100 0.191 0.000 1.082 170 T CB -0.241 68.726 68.868 0.164 0.000 0.939 170 T HN 0.007 nan 8.240 nan 0.000 0.506 171 W N 3.192 124.488 121.300 -0.007 0.000 2.529 171 W HA 0.527 5.182 4.660 -0.008 0.000 0.319 171 W C 0.104 176.592 176.519 -0.051 0.000 1.362 171 W CA -1.150 56.176 57.345 -0.032 0.000 1.348 171 W CB -0.490 29.017 29.460 0.079 0.000 1.403 171 W HN 0.294 nan 8.180 nan 0.000 0.519 172 E N 1.387 121.580 120.200 -0.013 0.000 2.275 172 E HA 0.285 4.630 4.350 -0.008 0.000 0.270 172 E C -0.698 175.805 176.600 -0.161 0.000 0.882 172 E CA -0.756 55.619 56.400 -0.042 0.000 0.758 172 E CB 1.901 31.579 29.700 -0.036 0.000 1.195 172 E HN -0.058 nan 8.360 nan 0.000 0.419 173 T N 2.024 116.508 114.554 -0.117 0.000 2.780 173 T HA 0.106 4.452 4.350 -0.008 0.000 0.294 173 T C 1.046 175.679 174.700 -0.112 0.000 0.949 173 T CA -0.338 61.660 62.100 -0.170 0.000 1.074 173 T CB 1.113 69.934 68.868 -0.079 0.000 0.910 173 T HN 0.198 nan 8.240 nan 0.000 0.501 174 V N 1.986 121.810 119.914 -0.150 0.000 2.436 174 V HA 0.388 4.503 4.120 -0.008 0.000 0.240 174 V C 1.067 177.118 176.094 -0.072 0.000 1.040 174 V CA 0.940 63.187 62.300 -0.089 0.000 1.052 174 V CB -0.396 31.385 31.823 -0.070 0.000 0.707 174 V HN 0.979 nan 8.190 nan 0.000 0.469 175 A N -0.731 122.005 122.820 -0.139 0.000 2.515 175 A HA 0.784 5.100 4.320 -0.008 0.000 0.296 175 A C -1.406 176.239 177.584 0.103 0.000 1.094 175 A CA -0.398 51.644 52.037 0.008 0.000 0.718 175 A CB 2.182 21.239 19.000 0.095 0.000 1.307 175 A HN 0.032 nan 8.150 nan 0.000 0.408 176 V N -0.161 119.921 119.914 0.280 0.000 2.925 176 V HA 0.649 4.765 4.120 -0.008 0.000 0.311 176 V C -0.397 175.876 176.094 0.299 0.000 1.104 176 V CA -0.416 62.078 62.300 0.323 0.000 0.954 176 V CB 1.537 33.471 31.823 0.185 0.000 1.022 176 V HN 1.655 nan 8.190 nan 0.000 0.427 177 c N 1.702 120.437 118.600 0.225 0.000 2.888 177 c HA 0.693 5.259 4.570 -0.008 0.000 0.308 177 c C -0.577 173.531 174.090 0.030 0.000 1.213 177 c CA -1.099 55.250 56.329 0.034 0.000 1.461 177 c CB 0.710 43.083 42.510 -0.229 0.000 1.934 177 c HN 0.913 nan 8.230 nan 0.000 0.474 178 N N 1.431 120.139 118.700 0.012 0.000 2.472 178 N HA 0.572 5.307 4.740 -0.008 0.000 0.277 178 N C -0.622 174.889 175.510 0.002 0.000 1.081 178 N CA -0.331 52.733 53.050 0.023 0.000 0.973 178 N CB 0.847 39.348 38.487 0.023 0.000 1.105 178 N HN 0.613 nan 8.380 nan 0.000 0.470 179 L N 2.006 123.244 121.223 0.025 0.000 2.350 179 L HA 0.316 4.651 4.340 -0.008 0.000 0.275 179 L C 0.312 177.196 176.870 0.024 0.000 1.099 179 L CA -0.883 53.972 54.840 0.025 0.000 0.808 179 L CB 0.551 42.654 42.059 0.072 0.000 1.149 179 L HN 0.500 nan 8.230 nan 0.000 0.442 180 N N 2.633 121.341 118.700 0.013 0.000 2.530 180 N HA 0.253 4.988 4.740 -0.008 0.000 0.273 180 N C -2.216 173.308 175.510 0.024 0.000 1.173 180 N CA -1.232 51.825 53.050 0.012 0.000 0.967 180 N CB 0.569 39.057 38.487 0.001 0.000 1.109 180 N HN 0.290 nan 8.380 nan 0.000 0.453 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.115 63.100 0.025 0.000 0.800 181 P CB 0.000 31.711 31.700 0.018 0.000 0.726