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 3e3b_1_X DATA FIRST_RESID 1 DATA SEQUENCE MPGPAAGSRA RVYAEVNSLR SREYWDYEAH VPSWGNQDDY QLVRKLGRGK DATA SEQUENCE YSEVFEAINI TNNERVVVKI LKPVKKKKIK REVKILENLR GGTNIIKLID DATA SEQUENCE TVKDPVSKTP ALVFEYINNT DFKQLYQILT DFDIRFYMYE LLKALDYCHS DATA SEQUENCE KGIMHRDVKP HNVMIDHQQK KLRLIDWGLA EFYHPAQEYN VRVASRYFKG DATA SEQUENCE PELLVDYQMY DYSLDMWSLG CMLASMIFRR EPFFHGQDNY DQLVRIAKVL DATA SEQUENCE GTEELYGYLK KYHIDLDPHF NDILGQHSRK RWENFIHSEN RHLVSPEALD DATA SEQUENCE LLDKLLRYDH QQRLTAKEAM EHPYFYPVVK EQSQ 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 P HA 0.070 nan 4.420 nan 0.000 0.252 2 P C 0.329 177.642 177.300 0.021 0.000 1.126 2 P CA 1.836 64.940 63.100 0.007 0.000 0.777 2 P CB -0.122 31.585 31.700 0.012 0.000 0.711 3 G N 3.165 111.978 108.800 0.020 0.000 2.618 3 G HA2 -0.083 3.885 3.960 0.013 0.000 0.180 3 G HA3 -0.083 3.885 3.960 0.013 0.000 0.180 3 G C -2.115 172.774 174.900 -0.018 0.000 1.092 3 G CA -0.666 44.477 45.100 0.071 0.000 0.856 3 G HN 0.478 nan 8.290 nan 0.000 0.496 4 P HA 0.481 nan 4.420 nan 0.000 0.271 4 P C -0.003 176.984 177.300 -0.522 0.000 1.238 4 P CA 0.607 63.540 63.100 -0.279 0.000 0.794 4 P CB 1.109 32.656 31.700 -0.255 0.000 0.959 5 A N 0.156 122.809 122.820 -0.278 0.000 2.414 5 A HA 0.574 4.902 4.320 0.013 0.000 0.286 5 A C 0.797 178.330 177.584 -0.085 0.000 1.073 5 A CA -0.076 51.881 52.037 -0.134 0.000 0.727 5 A CB 1.224 20.272 19.000 0.080 0.000 1.215 5 A HN 0.569 nan 8.150 nan 0.000 0.430 6 A N 2.373 125.147 122.820 -0.077 0.000 2.200 6 A HA 0.372 4.700 4.320 0.013 0.000 0.210 6 A C 1.597 179.142 177.584 -0.065 0.000 1.266 6 A CA 2.483 54.469 52.037 -0.085 0.000 0.839 6 A CB -0.840 18.089 19.000 -0.117 0.000 0.813 6 A HN 2.875 nan 8.150 nan 0.000 0.520 7 G N -4.242 104.513 108.800 -0.075 0.000 2.369 7 G HA2 0.474 4.442 3.960 0.013 0.000 0.295 7 G HA3 0.474 4.442 3.960 0.013 0.000 0.295 7 G C -0.622 174.267 174.900 -0.018 0.000 1.298 7 G CA 0.101 45.205 45.100 0.007 0.000 0.940 7 G HN 1.193 nan 8.290 nan 0.000 0.536 8 S N -1.164 114.606 115.700 0.117 0.000 2.740 8 S HA 0.935 5.413 4.470 0.013 0.000 0.300 8 S C -0.289 174.398 174.600 0.145 0.000 1.147 8 S CA -0.689 57.615 58.200 0.173 0.000 0.871 8 S CB 2.302 65.815 63.200 0.522 0.000 1.173 8 S HN 0.887 nan 8.310 nan 0.000 0.510 9 R N -0.009 120.583 120.500 0.153 0.000 2.680 9 R HA 0.630 4.979 4.340 0.013 0.000 0.269 9 R C -1.377 174.990 176.300 0.111 0.000 1.026 9 R CA -0.701 55.493 56.100 0.158 0.000 0.889 9 R CB 1.278 31.639 30.300 0.103 0.000 1.241 9 R HN 0.804 nan 8.270 nan 0.000 0.463 10 A N 2.768 125.655 122.820 0.111 0.000 2.540 10 A HA 0.063 4.391 4.320 0.013 0.000 0.239 10 A C 0.833 178.412 177.584 -0.008 0.000 1.061 10 A CA 0.143 52.075 52.037 -0.174 0.000 0.758 10 A CB 0.309 19.080 19.000 -0.382 0.000 0.991 10 A HN 0.895 nan 8.150 nan 0.000 0.502 11 R N 1.979 122.474 120.500 -0.008 0.000 2.246 11 R HA 0.005 4.353 4.340 0.013 0.000 0.199 11 R C 1.268 177.566 176.300 -0.003 0.000 0.984 11 R CA 1.540 57.656 56.100 0.026 0.000 1.015 11 R CB -0.107 30.225 30.300 0.053 0.000 0.930 11 R HN 0.812 nan 8.270 nan 0.000 0.475 12 V N -2.539 117.364 119.914 -0.018 0.000 2.602 12 V HA 0.143 4.271 4.120 0.013 0.000 0.235 12 V C 0.697 176.652 176.094 -0.233 0.000 1.087 12 V CA 0.359 62.563 62.300 -0.159 0.000 1.117 12 V CB -0.498 31.192 31.823 -0.222 0.000 0.820 12 V HN 0.063 nan 8.190 nan 0.000 0.490 13 Y N 1.161 121.646 120.300 0.308 0.000 2.751 13 Y HA 0.788 5.354 4.550 0.026 0.000 0.289 13 Y C 2.113 178.193 175.900 0.301 0.000 1.110 13 Y CA -0.340 57.968 58.100 0.346 0.000 1.251 13 Y CB -0.239 38.539 38.460 0.529 0.000 1.178 13 Y HN 0.322 nan 8.280 nan 0.000 0.540 14 A N 0.307 123.296 122.820 0.281 0.000 2.117 14 A HA -0.286 4.043 4.320 0.013 0.000 0.224 14 A C 1.861 179.536 177.584 0.150 0.000 1.167 14 A CA 2.517 54.703 52.037 0.249 0.000 0.664 14 A CB -0.183 18.899 19.000 0.136 0.000 0.811 14 A HN 0.597 nan 8.150 nan 0.000 0.470 15 E N -1.794 118.494 120.200 0.145 0.000 2.715 15 E HA 0.238 4.596 4.350 0.013 0.000 0.224 15 E C 1.074 177.719 176.600 0.075 0.000 0.962 15 E CA 0.190 56.629 56.400 0.064 0.000 1.145 15 E CB 0.356 30.083 29.700 0.045 0.000 1.083 15 E HN 0.162 nan 8.360 nan 0.000 0.506 16 V N 1.873 121.881 119.914 0.157 0.000 2.218 16 V HA -0.422 3.706 4.120 0.013 0.000 0.251 16 V C 2.010 178.139 176.094 0.058 0.000 1.057 16 V CA 2.384 64.759 62.300 0.125 0.000 1.022 16 V CB -0.497 31.429 31.823 0.170 0.000 0.645 16 V HN 0.473 nan 8.190 nan 0.000 0.451 17 N N -0.135 118.599 118.700 0.057 0.000 2.091 17 N HA -0.173 4.575 4.740 0.013 0.000 0.193 17 N C 1.996 177.571 175.510 0.107 0.000 1.021 17 N CA 1.919 55.024 53.050 0.092 0.000 0.862 17 N CB -0.539 37.895 38.487 -0.087 0.000 1.018 17 N HN 0.525 nan 8.380 nan 0.000 0.429 18 S N 1.468 117.166 115.700 -0.003 0.000 2.392 18 S HA -0.115 4.364 4.470 0.013 0.000 0.225 18 S C 1.446 176.111 174.600 0.109 0.000 1.041 18 S CA 0.836 59.065 58.200 0.049 0.000 1.100 18 S CB -0.573 62.627 63.200 -0.001 0.000 1.029 18 S HN 0.331 nan 8.310 nan 0.000 0.424 19 L N 1.772 123.032 121.223 0.062 0.000 3.566 19 L HA 0.178 4.526 4.340 0.013 0.000 0.256 19 L C 0.451 177.345 176.870 0.040 0.000 1.404 19 L CA 0.173 55.042 54.840 0.049 0.000 1.080 19 L CB -1.002 41.076 42.059 0.032 0.000 1.522 19 L HN 0.110 nan 8.230 nan 0.000 0.430 20 R N -1.243 119.310 120.500 0.090 0.000 2.710 20 R HA 0.380 4.728 4.340 0.013 0.000 0.270 20 R C -0.527 175.843 176.300 0.117 0.000 1.021 20 R CA -0.476 55.654 56.100 0.052 0.000 0.889 20 R CB 1.593 31.880 30.300 -0.021 0.000 1.243 20 R HN 0.025 nan 8.270 nan 0.000 0.464 21 S N 1.722 117.442 115.700 0.034 0.000 2.558 21 S HA 0.023 4.501 4.470 0.013 0.000 0.288 21 S C 1.045 175.580 174.600 -0.108 0.000 1.318 21 S CA -0.118 58.078 58.200 -0.007 0.000 1.056 21 S CB 0.932 64.117 63.200 -0.025 0.000 0.853 21 S HN 0.573 nan 8.310 nan 0.000 0.505 22 R N 2.093 122.436 120.500 -0.262 0.000 2.092 22 R HA -0.143 4.205 4.340 0.013 0.000 0.231 22 R C 1.725 177.507 176.300 -0.863 0.000 1.119 22 R CA 1.702 57.293 56.100 -0.849 0.000 0.970 22 R CB -0.272 29.643 30.300 -0.642 0.000 0.864 22 R HN 0.828 nan 8.270 nan 0.000 0.440 23 E N -0.327 119.629 120.200 -0.407 0.000 2.095 23 E HA -0.342 4.016 4.350 0.013 0.000 0.212 23 E C 1.743 178.172 176.600 -0.284 0.000 1.044 23 E CA 2.164 58.403 56.400 -0.267 0.000 0.857 23 E CB -0.760 28.873 29.700 -0.112 0.000 0.764 23 E HN 0.380 nan 8.360 nan 0.000 0.462 24 Y N 1.830 121.943 120.300 -0.311 0.000 1.956 24 Y HA -0.304 4.255 4.550 0.016 0.000 0.258 24 Y C 2.248 178.024 175.900 -0.206 0.000 1.152 24 Y CA 2.425 60.419 58.100 -0.177 0.000 1.093 24 Y CB -0.674 37.764 38.460 -0.037 0.000 0.945 24 Y HN 0.362 nan 8.280 nan 0.000 0.488 25 W N -0.307 120.883 121.300 -0.184 0.000 2.800 25 W HA 0.101 4.768 4.660 0.013 0.000 0.249 25 W C 0.035 176.136 176.519 -0.698 0.000 1.294 25 W CA 0.480 57.375 57.345 -0.751 0.000 1.402 25 W CB -0.773 28.513 29.460 -0.291 0.000 1.126 25 W HN 0.165 nan 8.180 nan 0.000 0.652 26 D N 1.899 121.872 120.400 -0.711 0.000 2.517 26 D HA -0.002 4.647 4.640 0.013 0.000 0.220 26 D C 0.907 176.984 176.300 -0.372 0.000 1.158 26 D CA -0.447 53.206 54.000 -0.578 0.000 0.992 26 D CB -0.451 39.929 40.800 -0.699 0.000 1.058 26 D HN 0.235 nan 8.370 nan 0.000 0.516 27 Y N 0.571 120.762 120.300 -0.182 0.000 2.523 27 Y HA 0.272 4.829 4.550 0.012 0.000 0.279 27 Y C 1.522 177.459 175.900 0.062 0.000 1.139 27 Y CA 0.104 58.183 58.100 -0.034 0.000 1.296 27 Y CB -0.151 38.324 38.460 0.025 0.000 1.045 27 Y HN 0.175 nan 8.280 nan 0.000 0.538 28 E N 1.151 121.122 120.200 -0.382 0.000 2.418 28 E HA 0.064 4.422 4.350 0.013 0.000 0.197 28 E C 1.090 177.686 176.600 -0.007 0.000 1.026 28 E CA 0.704 57.052 56.400 -0.088 0.000 0.862 28 E CB 0.115 29.662 29.700 -0.256 0.000 0.799 28 E HN 0.591 nan 8.360 nan 0.000 0.518 29 A N -0.002 122.791 122.820 -0.045 0.000 2.503 29 A HA 0.041 4.369 4.320 0.013 0.000 0.263 29 A C 0.049 177.660 177.584 0.045 0.000 1.258 29 A CA -0.316 51.707 52.037 -0.024 0.000 0.936 29 A CB -0.154 18.790 19.000 -0.095 0.000 1.070 29 A HN 0.089 nan 8.150 nan 0.000 0.522 30 H N 0.131 119.208 119.070 0.012 0.000 2.787 30 H HA 0.442 5.006 4.556 0.014 0.000 0.275 30 H C -0.715 174.641 175.328 0.048 0.000 1.183 30 H CA -0.248 55.813 56.048 0.022 0.000 1.290 30 H CB 0.842 30.633 29.762 0.048 0.000 1.438 30 H HN 0.001 nan 8.280 nan 0.000 0.487 31 V N 9.178 128.899 119.914 -0.321 0.000 2.284 31 V HA 0.346 4.474 4.120 0.013 0.000 0.260 31 V C -2.146 173.698 176.094 -0.418 0.000 1.084 31 V CA -1.574 60.586 62.300 -0.234 0.000 0.894 31 V CB 0.320 32.099 31.823 -0.073 0.000 1.119 31 V HN 0.772 nan 8.190 nan 0.000 0.484 32 P HA 0.334 nan 4.420 nan 0.000 0.276 32 P C -0.259 176.708 177.300 -0.554 0.000 1.252 32 P CA -0.171 62.575 63.100 -0.590 0.000 0.802 32 P CB 1.261 32.589 31.700 -0.619 0.000 1.035 33 S N -0.015 115.398 115.700 -0.479 0.000 2.652 33 S HA 0.553 5.031 4.470 0.013 0.000 0.270 33 S C -0.892 173.354 174.600 -0.590 0.000 1.243 33 S CA -0.511 57.493 58.200 -0.325 0.000 0.999 33 S CB 0.388 63.500 63.200 -0.146 0.000 0.973 33 S HN 0.538 nan 8.310 nan 0.000 0.544 34 W N -1.070 120.223 121.300 -0.011 0.000 2.975 34 W HA 0.714 5.383 4.660 0.014 0.000 0.342 34 W C 0.287 176.807 176.519 0.003 0.000 1.168 34 W CA -0.761 56.583 57.345 -0.002 0.000 1.141 34 W CB 1.740 31.197 29.460 -0.004 0.000 1.445 34 W HN 1.038 nan 8.180 nan 0.000 0.560 35 G N 0.662 109.633 108.800 0.285 0.000 2.630 35 G HA2 0.535 4.503 3.960 0.013 0.000 0.296 35 G HA3 0.535 4.503 3.960 0.013 0.000 0.296 35 G C -0.864 174.124 174.900 0.146 0.000 1.285 35 G CA -0.985 44.211 45.100 0.161 0.000 0.958 35 G HN 0.446 nan 8.290 nan 0.000 0.479 36 N N -0.097 118.641 118.700 0.065 0.000 2.322 36 N HA 0.185 4.933 4.740 0.013 0.000 0.270 36 N C 1.384 176.928 175.510 0.058 0.000 1.286 36 N CA -0.557 52.514 53.050 0.036 0.000 0.948 36 N CB 0.687 39.166 38.487 -0.013 0.000 1.164 36 N HN 0.626 nan 8.380 nan 0.000 0.551 37 Q N 0.210 120.034 119.800 0.040 0.000 2.263 37 Q HA -0.061 4.287 4.340 0.013 0.000 0.196 37 Q C 0.216 176.215 176.000 -0.001 0.000 0.965 37 Q CA 0.944 56.803 55.803 0.092 0.000 0.851 37 Q CB -0.674 28.089 28.738 0.042 0.000 0.948 37 Q HN 0.511 nan 8.270 nan 0.000 0.516 38 D N 1.693 122.073 120.400 -0.034 0.000 6.363 38 D HA -0.251 4.397 4.640 0.013 0.000 0.195 38 D C 1.027 177.253 176.300 -0.122 0.000 1.789 38 D CA 2.272 56.233 54.000 -0.064 0.000 0.833 38 D CB -0.226 40.539 40.800 -0.059 0.000 0.798 38 D HN 0.429 nan 8.370 nan 0.000 0.763 39 D N -1.234 119.017 120.400 -0.248 0.000 2.348 39 D HA -0.042 4.606 4.640 0.013 0.000 0.216 39 D C -0.050 175.945 176.300 -0.509 0.000 0.970 39 D CA 0.595 54.338 54.000 -0.428 0.000 0.889 39 D CB 0.054 40.468 40.800 -0.642 0.000 0.912 39 D HN 0.334 nan 8.370 nan 0.000 0.524 40 Y N 0.384 120.663 120.300 -0.035 0.000 2.364 40 Y HA 0.385 4.943 4.550 0.014 0.000 0.340 40 Y C 0.131 175.998 175.900 -0.055 0.000 0.975 40 Y CA -1.145 56.929 58.100 -0.044 0.000 1.089 40 Y CB 1.270 39.699 38.460 -0.052 0.000 1.192 40 Y HN -0.313 nan 8.280 nan 0.000 0.454 41 Q N 4.034 123.906 119.800 0.121 0.000 2.400 41 Q HA 0.358 4.706 4.340 0.013 0.000 0.255 41 Q C -1.273 174.742 176.000 0.025 0.000 1.008 41 Q CA -0.588 55.240 55.803 0.042 0.000 0.841 41 Q CB 0.702 29.456 28.738 0.027 0.000 1.220 41 Q HN 0.647 nan 8.270 nan 0.000 0.474 42 L N 5.848 127.053 121.223 -0.030 0.000 2.536 42 L HA 0.016 4.364 4.340 0.013 0.000 0.282 42 L C 1.270 178.164 176.870 0.040 0.000 1.147 42 L CA 0.261 55.068 54.840 -0.056 0.000 0.936 42 L CB 0.108 41.975 42.059 -0.321 0.000 1.279 42 L HN 0.682 nan 8.230 nan 0.000 0.461 43 V N 4.284 124.238 119.914 0.065 0.000 2.216 43 V HA -0.180 3.948 4.120 0.013 0.000 0.242 43 V C 1.052 177.218 176.094 0.120 0.000 1.042 43 V CA 1.594 63.937 62.300 0.072 0.000 0.991 43 V CB -0.351 31.491 31.823 0.033 0.000 0.633 43 V HN 0.939 nan 8.190 nan 0.000 0.449 44 R N 0.664 121.247 120.500 0.138 0.000 2.532 44 R HA 0.427 4.775 4.340 0.013 0.000 0.297 44 R C -0.612 175.770 176.300 0.137 0.000 0.984 44 R CA -0.660 55.519 56.100 0.131 0.000 0.884 44 R CB 0.951 31.290 30.300 0.065 0.000 1.182 44 R HN 0.202 nan 8.270 nan 0.000 0.442 45 K N 4.713 125.136 120.400 0.038 0.000 2.395 45 K HA 0.056 4.384 4.320 0.013 0.000 0.283 45 K C 0.203 176.704 176.600 -0.164 0.000 1.068 45 K CA -0.108 55.999 56.287 -0.299 0.000 1.039 45 K CB 0.349 32.456 32.500 -0.657 0.000 0.924 45 K HN 0.789 nan 8.250 nan 0.000 0.468 46 L N 2.798 123.967 121.223 -0.090 0.000 2.049 46 L HA 0.136 4.484 4.340 0.013 0.000 0.203 46 L C 1.410 178.224 176.870 -0.094 0.000 1.074 46 L CA 0.914 55.730 54.840 -0.039 0.000 0.749 46 L CB -0.435 41.643 42.059 0.031 0.000 0.907 46 L HN 0.858 nan 8.230 nan 0.000 0.439 47 G N -1.247 107.477 108.800 -0.126 0.000 2.694 47 G HA2 0.558 4.526 3.960 0.013 0.000 0.246 47 G HA3 0.558 4.526 3.960 0.013 0.000 0.246 47 G C -1.581 173.245 174.900 -0.123 0.000 1.205 47 G CA -0.313 44.712 45.100 -0.125 0.000 0.891 47 G HN 0.097 nan 8.290 nan 0.000 0.515 48 R N -1.057 119.406 120.500 -0.061 0.000 3.652 48 R HA 0.441 4.790 4.340 0.013 0.000 0.274 48 R C -0.866 175.453 176.300 0.033 0.000 0.967 48 R CA 0.484 56.582 56.100 -0.004 0.000 0.907 48 R CB 0.218 30.504 30.300 -0.023 0.000 1.311 48 R HN 1.682 nan 8.270 nan 0.000 0.552 49 G N 1.390 110.252 108.800 0.103 0.000 3.211 49 G HA2 0.256 4.224 3.960 0.013 0.000 0.167 49 G HA3 0.256 4.224 3.960 0.013 0.000 0.167 49 G C 0.089 175.086 174.900 0.161 0.000 1.212 49 G CA 0.182 45.370 45.100 0.146 0.000 0.928 49 G HN 0.596 nan 8.290 nan 0.000 0.607 50 K N -0.915 119.582 120.400 0.162 0.000 2.148 50 K HA 0.017 4.345 4.320 0.013 0.000 0.204 50 K C 1.486 178.116 176.600 0.050 0.000 1.050 50 K CA 1.628 57.899 56.287 -0.028 0.000 0.942 50 K CB -0.256 32.050 32.500 -0.323 0.000 0.724 50 K HN 0.718 nan 8.250 nan 0.000 0.446 51 Y N -1.264 119.068 120.300 0.054 0.000 2.423 51 Y HA 0.295 4.853 4.550 0.013 0.000 0.257 51 Y C 0.376 176.323 175.900 0.079 0.000 1.087 51 Y CA -1.049 57.090 58.100 0.065 0.000 1.258 51 Y CB 0.518 39.020 38.460 0.071 0.000 1.237 51 Y HN -0.033 nan 8.280 nan 0.000 0.517 52 S N 0.466 116.343 115.700 0.295 0.000 2.526 52 S HA 0.507 4.985 4.470 0.013 0.000 0.293 52 S C -1.114 173.580 174.600 0.156 0.000 1.092 52 S CA -0.678 57.630 58.200 0.180 0.000 0.980 52 S CB 2.917 66.187 63.200 0.117 0.000 1.048 52 S HN 0.200 nan 8.310 nan 0.000 0.483 53 E N 0.992 121.298 120.200 0.176 0.000 2.222 53 E HA 0.675 5.034 4.350 0.013 0.000 0.272 53 E C -1.347 175.359 176.600 0.178 0.000 0.982 53 E CA -0.785 55.693 56.400 0.130 0.000 0.842 53 E CB 1.660 31.495 29.700 0.225 0.000 1.144 53 E HN 0.655 nan 8.360 nan 0.000 0.397 54 V N 3.407 123.307 119.914 -0.023 0.000 2.524 54 V HA 0.508 4.636 4.120 0.013 0.000 0.297 54 V C -0.998 175.096 176.094 -0.001 0.000 1.035 54 V CA -0.871 61.507 62.300 0.129 0.000 0.867 54 V CB 0.483 32.371 31.823 0.108 0.000 1.004 54 V HN 0.486 nan 8.190 nan 0.000 0.426 55 F N 0.811 120.804 119.950 0.071 0.000 2.557 55 F HA 0.679 5.214 4.527 0.013 0.000 0.336 55 F C 0.426 176.265 175.800 0.064 0.000 1.058 55 F CA -1.546 56.488 58.000 0.056 0.000 0.988 55 F CB 1.225 40.247 39.000 0.037 0.000 1.275 55 F HN 0.548 nan 8.300 nan 0.000 0.488 56 E N 0.653 121.015 120.200 0.269 0.000 2.175 56 E HA 0.705 5.063 4.350 0.013 0.000 0.278 56 E C -1.281 175.377 176.600 0.096 0.000 0.969 56 E CA -0.476 56.011 56.400 0.145 0.000 0.796 56 E CB 1.376 31.127 29.700 0.085 0.000 1.104 56 E HN 0.800 nan 8.360 nan 0.000 0.395 57 A N 4.416 127.252 122.820 0.027 0.000 2.552 57 A HA 0.757 5.085 4.320 0.013 0.000 0.288 57 A C -1.483 176.092 177.584 -0.015 0.000 1.193 57 A CA -0.809 51.231 52.037 0.005 0.000 0.713 57 A CB 1.386 20.379 19.000 -0.013 0.000 1.305 57 A HN 0.660 nan 8.150 nan 0.000 0.424 58 I N 0.654 121.245 120.570 0.035 0.000 2.644 58 I HA 0.299 4.477 4.170 0.013 0.000 0.291 58 I C -1.017 175.193 176.117 0.155 0.000 1.180 58 I CA -0.668 60.665 61.300 0.055 0.000 1.040 58 I CB 1.826 39.834 38.000 0.012 0.000 1.255 58 I HN 0.748 nan 8.210 nan 0.000 0.422 59 N N 8.230 127.060 118.700 0.215 0.000 2.400 59 N HA 0.057 4.805 4.740 0.013 0.000 0.278 59 N C 1.110 176.647 175.510 0.044 0.000 1.247 59 N CA 0.399 53.586 53.050 0.228 0.000 0.970 59 N CB 0.423 39.048 38.487 0.231 0.000 1.312 59 N HN 0.749 nan 8.380 nan 0.000 0.488 60 I N 2.207 122.775 120.570 -0.003 0.000 2.147 60 I HA -0.434 3.744 4.170 0.013 0.000 0.245 60 I C 1.876 177.968 176.117 -0.041 0.000 1.059 60 I CA 1.544 62.826 61.300 -0.029 0.000 1.320 60 I CB -0.527 37.440 38.000 -0.054 0.000 1.021 60 I HN 0.488 nan 8.210 nan 0.000 0.415 61 T N 1.259 115.769 114.554 -0.074 0.000 2.699 61 T HA -0.164 4.194 4.350 0.013 0.000 0.268 61 T C 0.936 175.619 174.700 -0.029 0.000 1.036 61 T CA 1.706 63.770 62.100 -0.059 0.000 1.147 61 T CB -0.351 68.468 68.868 -0.082 0.000 0.862 61 T HN 0.555 nan 8.240 nan 0.000 0.446 62 N N 0.127 118.820 118.700 -0.012 0.000 2.646 62 N HA 0.154 4.902 4.740 0.013 0.000 0.303 62 N C -0.665 174.853 175.510 0.014 0.000 1.921 62 N CA -0.320 52.732 53.050 0.003 0.000 0.872 62 N CB -0.138 38.354 38.487 0.008 0.000 1.327 62 N HN -0.015 nan 8.380 nan 0.000 0.492 63 N N 1.645 120.351 118.700 0.010 0.000 2.691 63 N HA -0.223 4.525 4.740 0.013 0.000 0.259 63 N C -0.905 174.615 175.510 0.017 0.000 0.961 63 N CA 1.087 54.145 53.050 0.012 0.000 0.828 63 N CB -0.446 38.044 38.487 0.005 0.000 0.936 63 N HN 0.558 nan 8.380 nan 0.000 0.553 64 E N 0.885 121.106 120.200 0.034 0.000 2.115 64 E HA 0.132 4.490 4.350 0.013 0.000 0.282 64 E C -0.086 176.533 176.600 0.032 0.000 0.987 64 E CA -0.777 55.646 56.400 0.038 0.000 0.797 64 E CB 0.768 30.503 29.700 0.057 0.000 1.086 64 E HN 0.142 nan 8.360 nan 0.000 0.397 65 R N 1.753 122.245 120.500 -0.013 0.000 2.538 65 R HA 0.165 4.513 4.340 0.013 0.000 0.282 65 R C -0.019 176.256 176.300 -0.041 0.000 1.009 65 R CA 0.167 56.213 56.100 -0.090 0.000 1.063 65 R CB 0.052 30.227 30.300 -0.209 0.000 0.945 65 R HN 0.251 nan 8.270 nan 0.000 0.414 66 V N 1.603 121.491 119.914 -0.043 0.000 3.232 66 V HA 0.368 4.496 4.120 0.013 0.000 0.303 66 V C -0.735 175.394 176.094 0.059 0.000 1.311 66 V CA -1.074 61.249 62.300 0.038 0.000 1.061 66 V CB 2.448 34.253 31.823 -0.030 0.000 1.085 66 V HN 0.479 nan 8.190 nan 0.000 0.447 67 V N 1.310 121.306 119.914 0.137 0.000 2.513 67 V HA 0.868 4.996 4.120 0.013 0.000 0.299 67 V C -1.032 175.092 176.094 0.050 0.000 1.035 67 V CA -0.242 62.177 62.300 0.197 0.000 0.889 67 V CB 1.863 33.906 31.823 0.367 0.000 0.988 67 V HN 0.698 nan 8.190 nan 0.000 0.440 68 V N 6.447 126.391 119.914 0.051 0.000 2.876 68 V HA 0.673 4.801 4.120 0.013 0.000 0.312 68 V C -0.527 175.642 176.094 0.125 0.000 1.085 68 V CA -0.709 61.530 62.300 -0.101 0.000 0.945 68 V CB 2.284 33.987 31.823 -0.199 0.000 1.017 68 V HN 1.027 nan 8.190 nan 0.000 0.428 69 K N 5.264 125.705 120.400 0.069 0.000 2.477 69 K HA 0.804 5.132 4.320 0.013 0.000 0.255 69 K C -1.455 175.231 176.600 0.143 0.000 0.952 69 K CA -0.665 55.773 56.287 0.253 0.000 0.826 69 K CB 2.300 35.100 32.500 0.502 0.000 1.331 69 K HN 0.738 nan 8.250 nan 0.000 0.437 70 I N 0.680 121.358 120.570 0.180 0.000 3.095 70 I HA 0.650 4.828 4.170 0.013 0.000 0.310 70 I C -1.911 174.292 176.117 0.143 0.000 1.196 70 I CA -1.174 60.204 61.300 0.129 0.000 0.985 70 I CB 2.290 40.347 38.000 0.095 0.000 1.250 70 I HN 0.571 nan 8.210 nan 0.000 0.446 71 L N 3.626 124.918 121.223 0.114 0.000 2.905 71 L HA 0.313 4.661 4.340 0.013 0.000 0.260 71 L C -1.030 175.900 176.870 0.099 0.000 0.933 71 L CA -0.569 54.346 54.840 0.125 0.000 1.034 71 L CB 1.951 44.088 42.059 0.131 0.000 1.550 71 L HN 0.927 nan 8.230 nan 0.000 0.480 72 K N 5.024 125.481 120.400 0.096 0.000 2.606 72 K HA 0.017 4.345 4.320 0.013 0.000 0.279 72 K C -2.149 174.495 176.600 0.073 0.000 0.961 72 K CA -0.592 55.736 56.287 0.068 0.000 1.002 72 K CB -0.572 31.972 32.500 0.074 0.000 0.871 72 K HN 0.518 nan 8.250 nan 0.000 0.508 73 P HA -0.060 nan 4.420 nan 0.000 0.290 73 P C 1.230 178.575 177.300 0.074 0.000 1.584 73 P CA -0.045 63.084 63.100 0.047 0.000 0.813 73 P CB -0.114 31.594 31.700 0.014 0.000 1.775 74 V N 1.184 121.160 119.914 0.104 0.000 2.223 74 V HA -0.243 3.885 4.120 0.013 0.000 0.253 74 V C 1.160 177.320 176.094 0.110 0.000 1.061 74 V CA 2.574 64.946 62.300 0.119 0.000 1.035 74 V CB -0.515 31.421 31.823 0.189 0.000 0.653 74 V HN 0.485 nan 8.190 nan 0.000 0.454 75 K N -0.757 119.719 120.400 0.127 0.000 2.756 75 K HA 0.309 4.637 4.320 0.013 0.000 0.218 75 K C 0.531 177.205 176.600 0.124 0.000 1.057 75 K CA -0.456 55.903 56.287 0.120 0.000 1.056 75 K CB 1.058 33.639 32.500 0.134 0.000 1.235 75 K HN 0.184 nan 8.250 nan 0.000 0.547 76 K N 2.150 122.616 120.400 0.109 0.000 2.385 76 K HA -0.256 4.072 4.320 0.013 0.000 0.202 76 K C 0.662 177.355 176.600 0.154 0.000 1.044 76 K CA 1.746 58.106 56.287 0.121 0.000 0.933 76 K CB 0.099 32.659 32.500 0.101 0.000 0.744 76 K HN 0.556 nan 8.250 nan 0.000 0.479 77 K N 0.577 121.072 120.400 0.158 0.000 1.967 77 K HA -0.180 4.148 4.320 0.013 0.000 0.212 77 K C 2.085 178.774 176.600 0.148 0.000 1.044 77 K CA 1.749 58.158 56.287 0.203 0.000 0.942 77 K CB -0.245 32.378 32.500 0.205 0.000 0.726 77 K HN 0.098 nan 8.250 nan 0.000 0.440 78 K N 1.543 122.015 120.400 0.120 0.000 2.000 78 K HA -0.242 4.086 4.320 0.013 0.000 0.218 78 K C 2.067 178.703 176.600 0.060 0.000 1.053 78 K CA 1.984 58.314 56.287 0.072 0.000 0.946 78 K CB -0.385 32.181 32.500 0.111 0.000 0.723 78 K HN 0.086 nan 8.250 nan 0.000 0.446 79 I N 1.243 121.878 120.570 0.108 0.000 2.053 79 I HA -0.389 3.789 4.170 0.013 0.000 0.236 79 I C 2.531 178.749 176.117 0.169 0.000 1.038 79 I CA 1.544 62.932 61.300 0.146 0.000 1.304 79 I CB -0.525 37.582 38.000 0.178 0.000 1.023 79 I HN 0.289 nan 8.210 nan 0.000 0.395 80 K N 0.852 121.372 120.400 0.200 0.000 2.005 80 K HA -0.315 4.013 4.320 0.013 0.000 0.229 80 K C 1.977 178.696 176.600 0.198 0.000 1.050 80 K CA 2.666 59.100 56.287 0.244 0.000 0.994 80 K CB -1.056 31.621 32.500 0.295 0.000 0.736 80 K HN 0.465 nan 8.250 nan 0.000 0.448 81 R N 1.190 121.708 120.500 0.031 0.000 2.115 81 R HA -0.186 4.162 4.340 0.013 0.000 0.239 81 R C 2.168 178.424 176.300 -0.074 0.000 1.133 81 R CA 2.292 58.224 56.100 -0.281 0.000 0.935 81 R CB -0.803 28.793 30.300 -1.174 0.000 0.853 81 R HN 0.356 nan 8.270 nan 0.000 0.433 82 E N 0.326 120.507 120.200 -0.033 0.000 2.197 82 E HA -0.245 4.113 4.350 0.013 0.000 0.205 82 E C 1.886 178.511 176.600 0.041 0.000 1.029 82 E CA 2.417 58.833 56.400 0.026 0.000 0.828 82 E CB 0.019 29.757 29.700 0.064 0.000 0.737 82 E HN 0.424 nan 8.360 nan 0.000 0.464 83 V N 0.677 120.637 119.914 0.077 0.000 2.229 83 V HA -0.235 3.893 4.120 0.013 0.000 0.243 83 V C 2.430 178.531 176.094 0.011 0.000 1.042 83 V CA 2.061 64.404 62.300 0.073 0.000 1.000 83 V CB -0.825 31.067 31.823 0.114 0.000 0.637 83 V HN 0.122 nan 8.190 nan 0.000 0.446 84 K N 0.674 121.082 120.400 0.013 0.000 2.052 84 K HA -0.211 4.117 4.320 0.013 0.000 0.215 84 K C 1.908 178.409 176.600 -0.164 0.000 1.053 84 K CA 1.939 58.047 56.287 -0.298 0.000 0.934 84 K CB -0.922 31.451 32.500 -0.211 0.000 0.717 84 K HN 0.463 nan 8.250 nan 0.000 0.450 85 I N 0.160 120.696 120.570 -0.057 0.000 2.087 85 I HA -0.368 3.810 4.170 0.013 0.000 0.240 85 I C 2.207 178.165 176.117 -0.264 0.000 1.054 85 I CA 1.708 62.904 61.300 -0.173 0.000 1.311 85 I CB -0.264 37.604 38.000 -0.220 0.000 1.024 85 I HN 0.198 nan 8.210 nan 0.000 0.402 86 L N 0.165 121.250 121.223 -0.231 0.000 2.042 86 L HA -0.255 4.093 4.340 0.013 0.000 0.210 86 L C 2.568 179.334 176.870 -0.173 0.000 1.076 86 L CA 1.497 56.188 54.840 -0.248 0.000 0.749 86 L CB -0.690 41.308 42.059 -0.102 0.000 0.893 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 E N 0.176 120.301 120.200 -0.126 0.000 2.077 87 E HA -0.222 4.136 4.350 0.013 0.000 0.193 87 E C 1.578 178.124 176.600 -0.089 0.000 0.989 87 E CA 1.316 57.660 56.400 -0.092 0.000 0.800 87 E CB -0.394 29.252 29.700 -0.090 0.000 0.746 87 E HN 0.633 nan 8.360 nan 0.000 0.452 88 N N 0.323 118.952 118.700 -0.119 0.000 2.635 88 N HA -0.067 4.681 4.740 0.013 0.000 0.191 88 N C 1.417 176.903 175.510 -0.040 0.000 1.155 88 N CA 0.122 53.141 53.050 -0.053 0.000 0.927 88 N CB 0.177 38.585 38.487 -0.133 0.000 0.976 88 N HN 0.137 nan 8.380 nan 0.000 0.448 89 L N -0.533 120.614 121.223 -0.127 0.000 2.600 89 L HA 0.155 4.503 4.340 0.013 0.000 0.213 89 L C 0.860 177.656 176.870 -0.123 0.000 1.045 89 L CA -0.259 54.502 54.840 -0.130 0.000 0.863 89 L CB 0.099 41.901 42.059 -0.429 0.000 1.189 89 L HN -0.002 nan 8.230 nan 0.000 0.484 90 R N 1.072 121.493 120.500 -0.132 0.000 2.457 90 R HA -0.096 4.252 4.340 0.013 0.000 0.274 90 R C 0.913 177.150 176.300 -0.105 0.000 0.935 90 R CA 1.378 57.415 56.100 -0.105 0.000 1.115 90 R CB -0.036 30.227 30.300 -0.062 0.000 0.860 90 R HN 0.470 nan 8.270 nan 0.000 0.426 91 G N 1.870 110.592 108.800 -0.130 0.000 2.137 91 G HA2 -0.207 3.761 3.960 0.013 0.000 0.237 91 G HA3 -0.207 3.761 3.960 0.013 0.000 0.237 91 G C 0.107 174.840 174.900 -0.279 0.000 1.002 91 G CA -0.111 44.908 45.100 -0.136 0.000 0.702 91 G HN 0.940 nan 8.290 nan 0.000 0.515 92 G N 0.363 108.898 108.800 -0.442 0.000 2.422 92 G HA2 0.716 4.684 3.960 0.013 0.000 0.317 92 G HA3 0.716 4.684 3.960 0.013 0.000 0.317 92 G C 0.452 175.006 174.900 -0.576 0.000 1.210 92 G CA 0.615 45.157 45.100 -0.930 0.000 0.930 92 G HN 1.419 nan 8.290 nan 0.000 0.468 93 T N 1.206 115.457 114.554 -0.504 0.000 2.903 93 T HA -0.082 4.276 4.350 0.013 0.000 0.299 93 T C 1.002 175.560 174.700 -0.237 0.000 1.041 93 T CA 0.419 62.347 62.100 -0.286 0.000 1.138 93 T CB 0.198 68.927 68.868 -0.232 0.000 1.040 93 T HN 0.737 nan 8.240 nan 0.000 0.524 94 N N 0.074 118.679 118.700 -0.159 0.000 2.650 94 N HA -0.144 4.604 4.740 0.013 0.000 0.249 94 N C -0.433 175.035 175.510 -0.069 0.000 1.155 94 N CA 0.939 53.923 53.050 -0.109 0.000 0.747 94 N CB -1.181 37.233 38.487 -0.123 0.000 1.132 94 N HN 0.684 nan 8.380 nan 0.000 0.564 95 I N 1.159 121.672 120.570 -0.095 0.000 2.321 95 I HA 0.231 4.409 4.170 0.013 0.000 0.291 95 I C 1.110 177.230 176.117 0.005 0.000 0.998 95 I CA -1.408 59.887 61.300 -0.009 0.000 1.227 95 I CB 0.744 38.645 38.000 -0.165 0.000 1.368 95 I HN -0.019 nan 8.210 nan 0.000 0.466 96 I N 6.862 127.499 120.570 0.112 0.000 2.996 96 I HA -0.175 4.003 4.170 0.013 0.000 0.310 96 I C 0.724 176.867 176.117 0.045 0.000 1.225 96 I CA 0.613 61.952 61.300 0.064 0.000 1.442 96 I CB 0.040 38.079 38.000 0.066 0.000 1.334 96 I HN 0.575 nan 8.210 nan 0.000 0.550 97 K N 7.213 127.638 120.400 0.042 0.000 2.276 97 K HA 0.305 4.633 4.320 0.013 0.000 0.285 97 K C -0.896 175.768 176.600 0.106 0.000 1.062 97 K CA -0.770 55.539 56.287 0.037 0.000 0.918 97 K CB 0.653 33.163 32.500 0.016 0.000 1.055 97 K HN 0.633 nan 8.250 nan 0.000 0.477 98 L N 7.419 128.693 121.223 0.085 0.000 2.342 98 L HA 0.169 4.517 4.340 0.013 0.000 0.285 98 L C 0.702 177.592 176.870 0.033 0.000 1.095 98 L CA 0.379 55.285 54.840 0.110 0.000 0.843 98 L CB 0.205 42.307 42.059 0.071 0.000 1.201 98 L HN 0.829 nan 8.230 nan 0.000 0.445 99 I N 2.192 122.773 120.570 0.017 0.000 2.113 99 I HA -0.069 4.109 4.170 0.013 0.000 0.238 99 I C 0.173 176.280 176.117 -0.017 0.000 1.070 99 I CA 1.163 62.462 61.300 -0.001 0.000 1.332 99 I CB -0.056 37.938 38.000 -0.010 0.000 1.044 99 I HN 0.729 nan 8.210 nan 0.000 0.402 100 D N -1.391 118.978 120.400 -0.052 0.000 2.745 100 D HA 0.110 4.758 4.640 0.013 0.000 0.221 100 D C -0.958 175.291 176.300 -0.084 0.000 1.237 100 D CA -0.393 53.578 54.000 -0.048 0.000 0.781 100 D CB 1.245 42.054 40.800 0.015 0.000 1.575 100 D HN -0.210 nan 8.370 nan 0.000 0.482 101 T N 2.310 116.778 114.554 -0.143 0.000 2.727 101 T HA 0.525 4.883 4.350 0.013 0.000 0.295 101 T C -0.154 174.525 174.700 -0.036 0.000 0.915 101 T CA -0.158 61.812 62.100 -0.218 0.000 1.066 101 T CB 0.133 68.641 68.868 -0.600 0.000 0.891 101 T HN 0.482 nan 8.240 nan 0.000 0.516 102 V N 2.199 122.255 119.914 0.237 0.000 2.823 102 V HA 0.724 4.852 4.120 0.013 0.000 0.312 102 V C -0.621 175.779 176.094 0.509 0.000 1.072 102 V CA -1.259 61.275 62.300 0.390 0.000 0.937 102 V CB 2.134 34.123 31.823 0.277 0.000 1.013 102 V HN 0.709 nan 8.190 nan 0.000 0.430 103 K N 2.630 123.247 120.400 0.361 0.000 2.414 103 K HA 0.354 4.682 4.320 0.013 0.000 0.251 103 K C -0.760 175.843 176.600 0.005 0.000 1.037 103 K CA -0.487 55.813 56.287 0.022 0.000 0.980 103 K CB 0.527 32.830 32.500 -0.329 0.000 1.280 103 K HN 0.849 nan 8.250 nan 0.000 0.451 104 D N 6.399 126.806 120.400 0.012 0.000 2.419 104 D HA -0.030 4.618 4.640 0.013 0.000 0.281 104 D C -1.835 174.445 176.300 -0.032 0.000 1.398 104 D CA -1.524 52.477 54.000 0.001 0.000 1.047 104 D CB 1.110 41.903 40.800 -0.012 0.000 1.115 104 D HN 0.373 nan 8.370 nan 0.000 0.540 105 P HA -0.193 nan 4.420 nan 0.000 0.229 105 P C 1.540 178.818 177.300 -0.036 0.000 1.147 105 P CA 0.492 63.569 63.100 -0.039 0.000 0.766 105 P CB 0.050 31.734 31.700 -0.027 0.000 0.775 106 V N -3.431 116.463 119.914 -0.033 0.000 2.231 106 V HA -0.307 3.821 4.120 0.013 0.000 0.250 106 V C 1.766 177.841 176.094 -0.030 0.000 1.058 106 V CA 2.684 64.966 62.300 -0.031 0.000 1.022 106 V CB -1.698 30.102 31.823 -0.037 0.000 0.640 106 V HN 0.111 nan 8.190 nan 0.000 0.445 107 S N -1.765 113.913 115.700 -0.037 0.000 2.520 107 S HA 0.297 4.775 4.470 0.013 0.000 0.219 107 S C 0.669 175.238 174.600 -0.052 0.000 1.028 107 S CA 0.309 58.488 58.200 -0.034 0.000 0.921 107 S CB 0.327 63.511 63.200 -0.027 0.000 0.844 107 S HN 0.611 nan 8.310 nan 0.000 0.495 108 K N 1.432 121.790 120.400 -0.069 0.000 3.368 108 K HA -0.087 4.241 4.320 0.013 0.000 0.287 108 K C -0.615 175.894 176.600 -0.152 0.000 1.316 108 K CA 0.835 57.063 56.287 -0.097 0.000 0.841 108 K CB -2.566 29.885 32.500 -0.081 0.000 1.492 108 K HN 0.561 nan 8.250 nan 0.000 0.511 109 T N -0.230 114.241 114.554 -0.137 0.000 2.895 109 T HA 0.635 4.993 4.350 0.013 0.000 0.283 109 T C -2.542 172.033 174.700 -0.208 0.000 1.014 109 T CA -1.987 60.010 62.100 -0.173 0.000 1.037 109 T CB 2.294 71.109 68.868 -0.088 0.000 1.006 109 T HN -0.139 nan 8.240 nan 0.000 0.468 110 P HA 0.470 nan 4.420 nan 0.000 0.272 110 P C -1.050 176.288 177.300 0.062 0.000 1.223 110 P CA -0.290 62.618 63.100 -0.319 0.000 0.784 110 P CB 0.750 31.962 31.700 -0.814 0.000 0.923 111 A N 2.533 125.494 122.820 0.235 0.000 2.609 111 A HA 0.682 5.010 4.320 0.013 0.000 0.291 111 A C -1.483 176.138 177.584 0.062 0.000 1.096 111 A CA -0.651 51.455 52.037 0.115 0.000 0.684 111 A CB 1.133 20.147 19.000 0.024 0.000 1.282 111 A HN 0.365 nan 8.150 nan 0.000 0.412 112 L N 0.613 121.737 121.223 -0.164 0.000 2.334 112 L HA 0.644 4.993 4.340 0.013 0.000 0.273 112 L C -0.640 175.699 176.870 -0.885 0.000 1.013 112 L CA -0.674 53.864 54.840 -0.504 0.000 0.816 112 L CB 1.331 42.995 42.059 -0.659 0.000 1.278 112 L HN 0.442 nan 8.230 nan 0.000 0.431 113 V N 2.993 122.455 119.914 -0.753 0.000 2.284 113 V HA 0.375 4.503 4.120 0.013 0.000 0.274 113 V C -0.224 175.576 176.094 -0.491 0.000 1.023 113 V CA -0.510 61.405 62.300 -0.641 0.000 0.808 113 V CB 0.546 32.060 31.823 -0.514 0.000 1.035 113 V HN 0.387 nan 8.190 nan 0.000 0.445 114 F N 1.792 121.721 119.950 -0.035 0.000 2.378 114 F HA 0.518 5.053 4.527 0.013 0.000 0.325 114 F C 1.142 176.952 175.800 0.018 0.000 1.097 114 F CA -1.337 56.663 58.000 -0.000 0.000 1.079 114 F CB 0.576 39.587 39.000 0.019 0.000 1.240 114 F HN 0.597 nan 8.300 nan 0.000 0.519 115 E N 0.363 120.696 120.200 0.221 0.000 2.425 115 E HA 0.042 4.400 4.350 0.013 0.000 0.258 115 E C -1.567 175.148 176.600 0.191 0.000 1.151 115 E CA -0.474 56.018 56.400 0.154 0.000 0.958 115 E CB 0.535 30.294 29.700 0.098 0.000 0.968 115 E HN 0.684 nan 8.360 nan 0.000 0.451 116 Y N 2.266 122.605 120.300 0.066 0.000 2.331 116 Y HA 0.420 4.978 4.550 0.014 0.000 0.338 116 Y C -0.911 175.017 175.900 0.046 0.000 0.992 116 Y CA -1.267 56.870 58.100 0.061 0.000 1.121 116 Y CB 1.094 39.585 38.460 0.052 0.000 1.184 116 Y HN 0.544 nan 8.280 nan 0.000 0.469 117 I N 6.410 126.487 120.570 -0.820 0.000 2.608 117 I HA 0.353 4.531 4.170 0.013 0.000 0.295 117 I C -1.441 174.176 176.117 -0.834 0.000 1.049 117 I CA -0.763 60.181 61.300 -0.593 0.000 1.063 117 I CB 1.863 39.700 38.000 -0.273 0.000 1.248 117 I HN 0.855 nan 8.210 nan 0.000 0.424 118 N N 6.493 124.929 118.700 -0.440 0.000 2.663 118 N HA 0.137 4.885 4.740 0.013 0.000 0.250 118 N C -0.171 175.273 175.510 -0.110 0.000 1.129 118 N CA 0.054 52.977 53.050 -0.212 0.000 0.995 118 N CB -0.116 38.387 38.487 0.027 0.000 1.324 118 N HN 0.693 nan 8.380 nan 0.000 0.512 119 N N 1.074 119.698 118.700 -0.127 0.000 2.479 119 N HA 0.018 4.766 4.740 0.013 0.000 0.257 119 N C -0.315 175.182 175.510 -0.021 0.000 1.232 119 N CA 0.177 53.183 53.050 -0.072 0.000 0.920 119 N CB 0.553 38.997 38.487 -0.071 0.000 1.105 119 N HN 0.411 nan 8.380 nan 0.000 0.444 120 T N -0.526 114.020 114.554 -0.014 0.000 3.339 120 T HA 0.108 4.467 4.350 0.013 0.000 0.292 120 T C -0.435 174.257 174.700 -0.014 0.000 1.012 120 T CA -0.463 61.637 62.100 0.001 0.000 0.937 120 T CB -0.572 68.311 68.868 0.024 0.000 1.164 120 T HN 0.799 nan 8.240 nan 0.000 0.509 121 D N 1.717 122.121 120.400 0.006 0.000 5.987 121 D HA -0.239 4.409 4.640 0.013 0.000 0.250 121 D C 0.626 176.839 176.300 -0.146 0.000 1.479 121 D CA 0.469 54.465 54.000 -0.005 0.000 1.520 121 D CB -0.648 40.091 40.800 -0.101 0.000 0.811 121 D HN 0.364 nan 8.370 nan 0.000 0.466 122 F N 3.383 123.091 119.950 -0.403 0.000 2.192 122 F HA -0.163 4.373 4.527 0.014 0.000 0.301 122 F C 2.079 177.594 175.800 -0.475 0.000 1.079 122 F CA 1.185 58.688 58.000 -0.829 0.000 1.303 122 F CB -0.755 37.258 39.000 -1.646 0.000 1.024 122 F HN 0.238 nan 8.300 nan 0.000 0.494 123 K N 1.193 120.996 120.400 -0.995 0.000 2.015 123 K HA -0.267 4.061 4.320 0.013 0.000 0.220 123 K C 2.000 178.458 176.600 -0.237 0.000 1.055 123 K CA 2.466 58.396 56.287 -0.594 0.000 0.951 123 K CB -1.023 31.160 32.500 -0.528 0.000 0.725 123 K HN 0.527 nan 8.250 nan 0.000 0.449 124 Q N 0.464 120.160 119.800 -0.174 0.000 2.049 124 Q HA -0.038 4.310 4.340 0.013 0.000 0.198 124 Q C 2.167 178.172 176.000 0.008 0.000 0.971 124 Q CA 0.668 56.435 55.803 -0.060 0.000 0.833 124 Q CB -0.234 28.477 28.738 -0.045 0.000 0.896 124 Q HN 0.200 nan 8.270 nan 0.000 0.434 125 L N 0.369 121.599 121.223 0.011 0.000 1.971 125 L HA -0.168 4.180 4.340 0.013 0.000 0.215 125 L C 0.786 177.801 176.870 0.242 0.000 1.072 125 L CA 1.835 56.745 54.840 0.118 0.000 0.758 125 L CB -0.898 41.208 42.059 0.077 0.000 0.889 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 Y N 2.412 122.737 120.300 0.041 0.000 3.301 126 Y HA -0.012 4.546 4.550 0.013 0.000 0.363 126 Y C 1.316 177.233 175.900 0.028 0.000 1.006 126 Y CA 0.339 58.465 58.100 0.043 0.000 2.097 126 Y CB -0.997 37.506 38.460 0.072 0.000 2.326 126 Y HN 0.561 nan 8.280 nan 0.000 0.399 127 Q N -0.613 119.294 119.800 0.179 0.000 1.580 127 Q HA 0.048 4.396 4.340 0.013 0.000 0.161 127 Q C 1.240 177.307 176.000 0.113 0.000 0.694 127 Q CA 0.119 55.991 55.803 0.115 0.000 0.719 127 Q CB 0.048 28.841 28.738 0.092 0.000 1.184 127 Q HN 0.345 nan 8.270 nan 0.000 0.367 128 I N -1.252 119.402 120.570 0.139 0.000 4.057 128 I HA 0.253 4.431 4.170 0.013 0.000 0.334 128 I C 0.557 176.779 176.117 0.175 0.000 1.308 128 I CA -0.000 61.387 61.300 0.146 0.000 1.125 128 I CB -0.584 37.507 38.000 0.152 0.000 1.034 128 I HN 0.035 nan 8.210 nan 0.000 0.401 129 L N 2.218 123.537 121.223 0.160 0.000 2.356 129 L HA 0.154 4.502 4.340 0.013 0.000 0.241 129 L C 0.782 177.712 176.870 0.100 0.000 1.242 129 L CA 1.040 55.961 54.840 0.135 0.000 0.820 129 L CB -0.120 41.972 42.059 0.056 0.000 1.124 129 L HN 0.459 nan 8.230 nan 0.000 0.584 130 T N -4.813 109.789 114.554 0.078 0.000 2.885 130 T HA 0.125 4.483 4.350 0.013 0.000 0.322 130 T C 0.103 174.837 174.700 0.056 0.000 1.387 130 T CA -0.665 61.481 62.100 0.077 0.000 1.041 130 T CB 1.496 70.452 68.868 0.147 0.000 1.287 130 T HN 0.605 nan 8.240 nan 0.000 0.491 131 D N -0.063 120.359 120.400 0.037 0.000 2.218 131 D HA -0.207 4.441 4.640 0.013 0.000 0.194 131 D C 1.139 177.466 176.300 0.044 0.000 1.007 131 D CA 1.991 56.005 54.000 0.025 0.000 0.879 131 D CB -0.137 40.676 40.800 0.023 0.000 0.918 131 D HN 0.486 nan 8.370 nan 0.000 0.449 132 F N 0.997 120.918 119.950 -0.048 0.000 2.059 132 F HA 0.093 4.628 4.527 0.013 0.000 0.289 132 F C 0.579 176.368 175.800 -0.018 0.000 1.128 132 F CA 0.752 58.725 58.000 -0.044 0.000 1.181 132 F CB -0.491 38.484 39.000 -0.042 0.000 1.012 132 F HN -0.251 nan 8.300 nan 0.000 0.473 133 D N 1.056 121.433 120.400 -0.038 0.000 2.482 133 D HA 0.196 4.844 4.640 0.013 0.000 0.244 133 D C 0.769 177.030 176.300 -0.065 0.000 1.242 133 D CA 0.882 54.776 54.000 -0.176 0.000 1.097 133 D CB 0.264 41.089 40.800 0.042 0.000 1.109 133 D HN 0.436 nan 8.370 nan 0.000 0.510 134 I N -0.266 120.244 120.570 -0.100 0.000 3.606 134 I HA -0.147 4.031 4.170 0.013 0.000 0.251 134 I C 1.304 177.467 176.117 0.077 0.000 1.040 134 I CA -0.177 61.138 61.300 0.026 0.000 1.439 134 I CB 0.011 38.013 38.000 0.002 0.000 2.216 134 I HN -0.010 nan 8.210 nan 0.000 0.399 135 R N 0.753 121.300 120.500 0.079 0.000 2.091 135 R HA -0.164 4.184 4.340 0.013 0.000 0.238 135 R C 2.072 178.399 176.300 0.045 0.000 1.136 135 R CA 2.368 58.652 56.100 0.307 0.000 0.959 135 R CB -0.610 29.679 30.300 -0.019 0.000 0.856 135 R HN 0.436 nan 8.270 nan 0.000 0.437 136 F N 0.812 120.500 119.950 -0.436 0.000 2.091 136 F HA -0.300 4.236 4.527 0.016 0.000 0.299 136 F C 1.744 177.261 175.800 -0.472 0.000 1.103 136 F CA 1.576 59.209 58.000 -0.613 0.000 1.228 136 F CB -0.183 38.187 39.000 -1.051 0.000 0.984 136 F HN -0.077 nan 8.300 nan 0.000 0.477 137 Y N -0.699 119.608 120.300 0.012 0.000 2.286 137 Y HA -0.153 4.405 4.550 0.013 0.000 0.293 137 Y C 2.426 178.205 175.900 -0.201 0.000 1.124 137 Y CA 0.827 58.876 58.100 -0.085 0.000 1.178 137 Y CB -0.859 37.611 38.460 0.017 0.000 1.010 137 Y HN 0.023 nan 8.280 nan 0.000 0.536 138 M N -0.886 118.706 119.600 -0.014 0.000 2.115 138 M HA -0.309 4.179 4.480 0.013 0.000 0.258 138 M C 2.134 178.216 176.300 -0.363 0.000 1.071 138 M CA 1.810 57.057 55.300 -0.089 0.000 1.100 138 M CB -1.738 30.965 32.600 0.171 0.000 1.292 138 M HN 0.355 nan 8.290 nan 0.000 0.415 139 Y N 1.184 120.922 120.300 -0.937 0.000 2.062 139 Y HA -0.326 4.230 4.550 0.011 0.000 0.276 139 Y C 2.437 177.989 175.900 -0.579 0.000 1.189 139 Y CA 2.549 60.012 58.100 -1.061 0.000 1.130 139 Y CB -0.672 37.145 38.460 -1.071 0.000 0.959 139 Y HN 0.309 nan 8.280 nan 0.000 0.499 140 E N 0.091 119.969 120.200 -0.537 0.000 2.013 140 E HA -0.247 4.111 4.350 0.013 0.000 0.202 140 E C 2.188 178.577 176.600 -0.351 0.000 1.018 140 E CA 1.556 57.668 56.400 -0.479 0.000 0.834 140 E CB -1.033 28.434 29.700 -0.387 0.000 0.770 140 E HN 0.427 nan 8.360 nan 0.000 0.459 141 L N 0.463 121.545 121.223 -0.235 0.000 2.030 141 L HA -0.263 4.085 4.340 0.013 0.000 0.222 141 L C 2.298 179.036 176.870 -0.222 0.000 1.082 141 L CA 1.943 56.673 54.840 -0.182 0.000 0.785 141 L CB -0.828 41.148 42.059 -0.140 0.000 0.895 141 L HN 0.319 nan 8.230 nan 0.000 0.439 142 L N -0.740 120.315 121.223 -0.280 0.000 1.997 142 L HA -0.339 4.009 4.340 0.013 0.000 0.216 142 L C 2.661 179.362 176.870 -0.283 0.000 1.074 142 L CA 2.090 56.770 54.840 -0.268 0.000 0.763 142 L CB -0.704 41.176 42.059 -0.298 0.000 0.890 142 L HN 0.340 nan 8.230 nan 0.000 0.434 143 K N -0.417 119.743 120.400 -0.400 0.000 2.189 143 K HA -0.268 4.060 4.320 0.013 0.000 0.207 143 K C 1.967 178.457 176.600 -0.184 0.000 1.046 143 K CA 1.510 57.597 56.287 -0.333 0.000 0.928 143 K CB -0.084 32.164 32.500 -0.421 0.000 0.720 143 K HN 0.397 nan 8.250 nan 0.000 0.458 144 A N 0.673 123.390 122.820 -0.173 0.000 1.843 144 A HA -0.103 4.225 4.320 0.013 0.000 0.213 144 A C 1.906 179.455 177.584 -0.059 0.000 1.202 144 A CA 0.785 52.773 52.037 -0.082 0.000 0.607 144 A CB -0.541 18.427 19.000 -0.054 0.000 0.847 144 A HN 0.165 nan 8.150 nan 0.000 0.445 145 L N 0.526 121.654 121.223 -0.158 0.000 1.978 145 L HA -0.249 4.099 4.340 0.013 0.000 0.218 145 L C 2.357 178.879 176.870 -0.581 0.000 1.075 145 L CA 2.701 57.316 54.840 -0.375 0.000 0.767 145 L CB -1.598 40.243 42.059 -0.365 0.000 0.890 145 L HN 0.523 nan 8.230 nan 0.000 0.434 146 D N -1.325 118.890 120.400 -0.309 0.000 2.149 146 D HA -0.280 4.368 4.640 0.013 0.000 0.198 146 D C 2.174 178.411 176.300 -0.105 0.000 0.990 146 D CA 1.233 55.154 54.000 -0.131 0.000 0.839 146 D CB -0.115 40.673 40.800 -0.021 0.000 0.948 146 D HN 0.395 nan 8.370 nan 0.000 0.460 147 Y N 0.699 120.881 120.300 -0.197 0.000 2.114 147 Y HA -0.239 4.321 4.550 0.016 0.000 0.284 147 Y C 2.761 178.519 175.900 -0.235 0.000 1.143 147 Y CA 2.324 60.311 58.100 -0.188 0.000 1.135 147 Y CB -0.605 37.756 38.460 -0.164 0.000 0.980 147 Y HN 0.308 nan 8.280 nan 0.000 0.499 148 C N -0.370 118.900 119.300 -0.050 0.000 2.432 148 C HA -0.101 4.367 4.460 0.013 0.000 0.280 148 C C 2.388 177.228 174.990 -0.250 0.000 1.353 148 C CA 1.037 59.970 59.018 -0.142 0.000 1.766 148 C CB -1.520 26.209 27.740 -0.019 0.000 1.924 148 C HN 0.552 nan 8.230 nan 0.000 0.509 149 H N 2.416 121.213 119.070 -0.454 0.000 2.333 149 H HA -0.016 4.547 4.556 0.011 0.000 0.302 149 H C 2.739 177.362 175.328 -1.175 0.000 1.075 149 H CA 2.380 57.917 56.048 -0.851 0.000 1.348 149 H CB -0.718 28.771 29.762 -0.454 0.000 1.393 149 H HN 0.740 nan 8.280 nan 0.000 0.509 150 S N 0.587 115.689 115.700 -0.996 0.000 2.419 150 S HA -0.114 4.364 4.470 0.013 0.000 0.235 150 S C 1.357 175.347 174.600 -1.017 0.000 1.019 150 S CA 1.037 58.269 58.200 -1.614 0.000 0.982 150 S CB -0.064 62.685 63.200 -0.751 0.000 0.789 150 S HN 0.200 nan 8.310 nan 0.000 0.490 151 K N 1.368 121.349 120.400 -0.698 0.000 2.811 151 K HA 0.275 4.603 4.320 0.013 0.000 0.217 151 K C 0.897 177.409 176.600 -0.148 0.000 1.115 151 K CA 0.333 56.388 56.287 -0.388 0.000 1.179 151 K CB -0.189 32.092 32.500 -0.366 0.000 0.994 151 K HN 0.525 nan 8.250 nan 0.000 0.464 152 G N 1.770 110.480 108.800 -0.150 0.000 2.361 152 G HA2 -0.267 3.701 3.960 0.013 0.000 0.294 152 G HA3 -0.267 3.701 3.960 0.013 0.000 0.294 152 G C 0.084 175.087 174.900 0.172 0.000 1.004 152 G CA 0.434 45.651 45.100 0.195 0.000 0.870 152 G HN 0.432 nan 8.290 nan 0.000 0.510 153 I N -0.235 120.301 120.570 -0.057 0.000 2.569 153 I HA 0.468 4.646 4.170 0.013 0.000 0.290 153 I C 0.399 176.585 176.117 0.116 0.000 1.088 153 I CA -1.074 60.207 61.300 -0.031 0.000 1.047 153 I CB 2.022 39.875 38.000 -0.245 0.000 1.237 153 I HN 0.203 nan 8.210 nan 0.000 0.421 154 M N 4.180 123.922 119.600 0.237 0.000 2.065 154 M HA 0.379 4.867 4.480 0.013 0.000 0.332 154 M C 0.848 177.358 176.300 0.349 0.000 0.988 154 M CA -0.486 55.001 55.300 0.313 0.000 0.944 154 M CB 0.762 33.512 32.600 0.250 0.000 1.357 154 M HN 0.691 nan 8.290 nan 0.000 0.388 155 H N 4.509 123.788 119.070 0.348 0.000 2.355 155 H HA -0.279 4.284 4.556 0.013 0.000 0.282 155 H C 0.598 175.979 175.328 0.089 0.000 1.131 155 H CA 2.842 59.051 56.048 0.268 0.000 1.158 155 H CB 0.311 30.007 29.762 -0.110 0.000 1.351 155 H HN 0.863 nan 8.280 nan 0.000 0.469 156 R N -0.263 120.331 120.500 0.157 0.000 3.728 156 R HA -0.169 4.179 4.340 0.013 0.000 0.478 156 R C -0.991 175.243 176.300 -0.110 0.000 0.932 156 R CA 1.185 57.302 56.100 0.029 0.000 1.317 156 R CB -2.197 28.183 30.300 0.132 0.000 1.987 156 R HN 0.670 nan 8.270 nan 0.000 0.509 157 D N -0.149 120.000 120.400 -0.418 0.000 2.474 157 D HA 0.256 4.904 4.640 0.013 0.000 0.234 157 D C -1.149 174.661 176.300 -0.816 0.000 1.323 157 D CA -0.207 53.511 54.000 -0.470 0.000 0.915 157 D CB 0.954 41.598 40.800 -0.259 0.000 1.487 157 D HN -0.071 nan 8.370 nan 0.000 0.524 158 V N 4.121 123.689 119.914 -0.576 0.000 2.427 158 V HA 0.719 4.847 4.120 0.013 0.000 0.286 158 V C -0.002 175.647 176.094 -0.742 0.000 1.034 158 V CA -0.122 61.823 62.300 -0.592 0.000 0.893 158 V CB 1.423 33.014 31.823 -0.387 0.000 0.982 158 V HN 0.590 nan 8.190 nan 0.000 0.452 159 K N 3.200 123.130 120.400 -0.783 0.000 2.703 159 K HA 0.360 4.688 4.320 0.013 0.000 0.285 159 K C -3.047 173.102 176.600 -0.752 0.000 1.014 159 K CA -1.353 54.276 56.287 -1.097 0.000 0.858 159 K CB 1.052 32.897 32.500 -1.092 0.000 1.467 159 K HN 0.122 nan 8.250 nan 0.000 0.383 160 P HA -0.224 nan 4.420 nan 0.000 0.217 160 P C 0.521 177.290 177.300 -0.886 0.000 1.162 160 P CA 1.658 64.019 63.100 -1.231 0.000 0.901 160 P CB -0.143 29.871 31.700 -2.809 0.000 0.793 161 H N -2.314 116.346 119.070 -0.684 0.000 2.568 161 H HA -0.001 4.563 4.556 0.013 0.000 0.281 161 H C 0.955 176.139 175.328 -0.240 0.000 1.028 161 H CA 0.043 55.934 56.048 -0.262 0.000 1.199 161 H CB -0.217 29.500 29.762 -0.074 0.000 1.352 161 H HN 0.147 nan 8.280 nan 0.000 0.605 162 N N -0.097 118.474 118.700 -0.215 0.000 2.171 162 N HA 0.052 4.800 4.740 0.013 0.000 0.212 162 N C -0.574 174.790 175.510 -0.244 0.000 1.184 162 N CA 0.224 53.138 53.050 -0.227 0.000 0.888 162 N CB 1.751 40.077 38.487 -0.268 0.000 1.038 162 N HN -0.025 nan 8.380 nan 0.000 0.517 163 V N 2.923 122.680 119.914 -0.260 0.000 2.233 163 V HA 0.269 4.398 4.120 0.013 0.000 0.261 163 V C 0.496 176.474 176.094 -0.192 0.000 1.076 163 V CA -0.378 61.785 62.300 -0.228 0.000 1.001 163 V CB 0.354 32.032 31.823 -0.241 0.000 1.206 163 V HN 0.068 nan 8.190 nan 0.000 0.468 164 M N 2.744 122.248 119.600 -0.161 0.000 2.162 164 M HA 0.304 4.792 4.480 0.013 0.000 0.273 164 M C -0.153 176.051 176.300 -0.159 0.000 1.189 164 M CA 0.933 56.151 55.300 -0.138 0.000 1.132 164 M CB 0.047 32.565 32.600 -0.138 0.000 1.358 164 M HN 0.282 nan 8.290 nan 0.000 0.430 165 I N 0.365 120.843 120.570 -0.152 0.000 2.724 165 I HA 0.048 4.227 4.170 0.013 0.000 0.284 165 I C -0.886 175.169 176.117 -0.103 0.000 1.388 165 I CA -0.551 60.628 61.300 -0.202 0.000 1.081 165 I CB 1.996 39.732 38.000 -0.440 0.000 1.368 165 I HN 0.513 nan 8.210 nan 0.000 0.429 166 D N 5.477 125.863 120.400 -0.022 0.000 2.468 166 D HA 0.111 4.759 4.640 0.013 0.000 0.218 166 D C 0.917 177.305 176.300 0.146 0.000 1.155 166 D CA 0.226 54.252 54.000 0.043 0.000 0.924 166 D CB 0.546 41.371 40.800 0.042 0.000 1.029 166 D HN 0.653 nan 8.370 nan 0.000 0.515 167 H N 2.052 121.138 119.070 0.027 0.000 2.462 167 H HA -0.128 4.437 4.556 0.014 0.000 0.292 167 H C 1.568 176.935 175.328 0.064 0.000 1.049 167 H CA 0.707 56.805 56.048 0.083 0.000 1.334 167 H CB 0.831 30.638 29.762 0.075 0.000 1.404 167 H HN 0.306 nan 8.280 nan 0.000 0.544 168 Q N 0.771 120.652 119.800 0.135 0.000 1.856 168 Q HA -0.161 4.187 4.340 0.013 0.000 0.228 168 Q C 2.325 178.369 176.000 0.073 0.000 0.987 168 Q CA 1.838 57.667 55.803 0.043 0.000 0.873 168 Q CB -0.302 28.458 28.738 0.038 0.000 0.928 168 Q HN 0.482 nan 8.270 nan 0.000 0.425 169 Q N -0.273 119.575 119.800 0.079 0.000 1.978 169 Q HA -0.178 4.170 4.340 0.013 0.000 0.211 169 Q C 0.031 176.099 176.000 0.114 0.000 1.013 169 Q CA 1.869 57.721 55.803 0.082 0.000 0.869 169 Q CB 0.097 28.883 28.738 0.079 0.000 0.953 169 Q HN 0.237 nan 8.270 nan 0.000 0.415 170 K N -0.161 120.338 120.400 0.166 0.000 2.254 170 K HA -0.043 4.285 4.320 0.013 0.000 0.143 170 K C -1.260 175.528 176.600 0.314 0.000 1.271 170 K CA 0.115 56.544 56.287 0.238 0.000 0.456 170 K CB -0.979 31.594 32.500 0.122 0.000 2.882 170 K HN 0.426 nan 8.250 nan 0.000 0.626 171 K N 0.067 120.612 120.400 0.241 0.000 2.281 171 K HA 0.734 5.062 4.320 0.013 0.000 0.242 171 K C -0.542 176.147 176.600 0.149 0.000 0.971 171 K CA -1.094 55.319 56.287 0.210 0.000 0.834 171 K CB 2.736 35.299 32.500 0.105 0.000 1.181 171 K HN 0.086 nan 8.250 nan 0.000 0.435 172 L N 1.119 122.410 121.223 0.113 0.000 2.385 172 L HA 0.565 4.913 4.340 0.013 0.000 0.273 172 L C -1.410 175.439 176.870 -0.035 0.000 0.990 172 L CA -0.706 54.146 54.840 0.019 0.000 0.821 172 L CB 1.631 43.730 42.059 0.067 0.000 1.279 172 L HN 0.613 nan 8.230 nan 0.000 0.412 173 R N 5.401 125.859 120.500 -0.071 0.000 2.507 173 R HA 0.301 4.649 4.340 0.013 0.000 0.298 173 R C -1.014 175.230 176.300 -0.095 0.000 1.087 173 R CA -0.771 55.287 56.100 -0.071 0.000 0.917 173 R CB 1.459 31.718 30.300 -0.069 0.000 1.173 173 R HN 0.665 nan 8.270 nan 0.000 0.472 174 L N 5.610 126.785 121.223 -0.080 0.000 2.505 174 L HA 0.133 4.481 4.340 0.013 0.000 0.275 174 L C 0.703 177.449 176.870 -0.207 0.000 1.264 174 L CA 0.132 54.886 54.840 -0.144 0.000 1.148 174 L CB -0.778 41.213 42.059 -0.113 0.000 1.377 174 L HN 0.624 nan 8.230 nan 0.000 0.442 175 I N 0.552 120.986 120.570 -0.226 0.000 3.381 175 I HA 0.174 4.352 4.170 0.013 0.000 0.275 175 I C 0.464 176.292 176.117 -0.482 0.000 1.252 175 I CA -0.384 60.747 61.300 -0.281 0.000 1.292 175 I CB 0.140 37.980 38.000 -0.267 0.000 1.396 175 I HN 0.773 nan 8.210 nan 0.000 0.637 176 D N 1.954 122.070 120.400 -0.472 0.000 10.981 176 D HA -0.284 4.364 4.640 0.013 0.000 0.357 176 D C -1.377 174.440 176.300 -0.804 0.000 3.119 176 D CA 1.134 54.854 54.000 -0.466 0.000 2.642 176 D CB -0.336 40.274 40.800 -0.316 0.000 1.160 176 D HN 0.848 nan 8.370 nan 0.000 0.934 177 W N 0.691 121.834 121.300 -0.261 0.000 0.636 177 W HA 0.345 5.012 4.660 0.012 0.000 0.161 177 W C 1.574 178.015 176.519 -0.129 0.000 0.647 177 W CA -0.087 57.080 57.345 -0.297 0.000 0.751 177 W CB -0.249 29.020 29.460 -0.319 0.000 0.715 177 W HN 0.490 nan 8.180 nan 0.000 0.350 178 G N 0.191 109.016 108.800 0.042 0.000 2.534 178 G HA2 -0.087 3.881 3.960 0.013 0.000 0.217 178 G HA3 -0.087 3.881 3.960 0.013 0.000 0.217 178 G C 1.102 176.022 174.900 0.033 0.000 1.128 178 G CA 0.767 45.862 45.100 -0.009 0.000 0.784 178 G HN 0.270 nan 8.290 nan 0.000 0.542 179 L N -0.123 121.162 121.223 0.104 0.000 2.638 179 L HA 0.388 4.736 4.340 0.013 0.000 0.232 179 L C 2.007 178.995 176.870 0.196 0.000 1.099 179 L CA -0.221 54.709 54.840 0.150 0.000 0.883 179 L CB 0.082 42.228 42.059 0.145 0.000 1.136 179 L HN 0.238 nan 8.230 nan 0.000 0.492 180 A N 0.511 123.475 122.820 0.241 0.000 2.454 180 A HA 0.185 4.513 4.320 0.013 0.000 0.256 180 A C 0.304 178.002 177.584 0.190 0.000 1.132 180 A CA 0.672 52.869 52.037 0.267 0.000 0.810 180 A CB 0.328 19.542 19.000 0.356 0.000 1.083 180 A HN 0.286 nan 8.150 nan 0.000 0.516 181 E N -2.647 117.647 120.200 0.157 0.000 2.427 181 E HA 0.349 4.707 4.350 0.013 0.000 0.279 181 E C -1.804 174.886 176.600 0.149 0.000 1.120 181 E CA -0.429 56.103 56.400 0.220 0.000 0.869 181 E CB 0.636 30.567 29.700 0.386 0.000 1.393 181 E HN 0.379 nan 8.360 nan 0.000 0.443 182 F N 1.035 121.239 119.950 0.423 0.000 2.384 182 F HA 0.285 4.819 4.527 0.012 0.000 0.338 182 F C 0.290 176.391 175.800 0.502 0.000 1.103 182 F CA -0.325 57.939 58.000 0.440 0.000 1.157 182 F CB 0.518 39.855 39.000 0.562 0.000 1.167 182 F HN 0.242 nan 8.300 nan 0.000 0.529 183 Y N 3.291 123.797 120.300 0.342 0.000 2.417 183 Y HA 0.398 4.954 4.550 0.010 0.000 0.336 183 Y C -1.100 174.824 175.900 0.040 0.000 0.961 183 Y CA -1.014 57.214 58.100 0.213 0.000 1.215 183 Y CB -0.296 38.210 38.460 0.077 0.000 1.120 183 Y HN 0.505 nan 8.280 nan 0.000 0.499 184 H N 6.048 124.803 119.070 -0.525 0.000 2.489 184 H HA 0.368 4.933 4.556 0.015 0.000 0.343 184 H C -2.507 172.411 175.328 -0.683 0.000 1.086 184 H CA -2.784 52.931 56.048 -0.554 0.000 1.198 184 H CB 1.090 30.626 29.762 -0.377 0.000 1.490 184 H HN 0.501 nan 8.280 nan 0.000 0.504 185 P HA 0.001 nan 4.420 nan 0.000 0.212 185 P C -0.698 176.518 177.300 -0.141 0.000 0.974 185 P CA 1.319 64.262 63.100 -0.262 0.000 1.226 185 P CB -0.601 31.013 31.700 -0.143 0.000 1.258 186 A N 2.350 125.124 122.820 -0.077 0.000 2.389 186 A HA -0.088 4.240 4.320 0.013 0.000 0.668 186 A C -0.253 177.286 177.584 -0.074 0.000 0.196 186 A CA -0.004 52.018 52.037 -0.024 0.000 0.132 186 A CB -1.629 17.345 19.000 -0.042 0.000 3.869 186 A HN 0.500 nan 8.150 nan 0.000 0.534 187 Q N 1.330 121.096 119.800 -0.058 0.000 2.476 187 Q HA 0.268 4.616 4.340 0.013 0.000 0.236 187 Q C -0.829 174.973 176.000 -0.330 0.000 0.844 187 Q CA -0.684 54.964 55.803 -0.259 0.000 0.972 187 Q CB 0.914 29.383 28.738 -0.449 0.000 1.498 187 Q HN 0.799 nan 8.270 nan 0.000 0.454 188 E N 3.093 123.124 120.200 -0.281 0.000 2.606 188 E HA -0.035 4.323 4.350 0.013 0.000 0.248 188 E C -1.036 175.376 176.600 -0.314 0.000 1.005 188 E CA 0.925 57.182 56.400 -0.238 0.000 0.946 188 E CB -0.056 29.538 29.700 -0.178 0.000 0.928 188 E HN 0.324 nan 8.360 nan 0.000 0.494 189 Y N 1.840 121.954 120.300 -0.309 0.000 2.331 189 Y HA 0.091 4.649 4.550 0.013 0.000 0.338 189 Y C 0.998 176.870 175.900 -0.045 0.000 0.992 189 Y CA -0.943 57.001 58.100 -0.260 0.000 1.121 189 Y CB 1.151 39.202 38.460 -0.682 0.000 1.184 189 Y HN 0.433 nan 8.280 nan 0.000 0.469 190 N N 1.191 120.017 118.700 0.210 0.000 2.167 190 N HA -0.109 4.639 4.740 0.013 0.000 0.258 190 N C 0.237 175.954 175.510 0.345 0.000 1.241 190 N CA 0.515 53.696 53.050 0.217 0.000 0.829 190 N CB 0.641 39.250 38.487 0.203 0.000 1.072 190 N HN 0.490 nan 8.380 nan 0.000 0.466 191 V N 2.986 123.058 119.914 0.263 0.000 3.660 191 V HA 0.111 4.239 4.120 0.013 0.000 0.276 191 V C 1.234 177.425 176.094 0.162 0.000 1.317 191 V CA 0.325 62.787 62.300 0.270 0.000 1.097 191 V CB -0.415 31.530 31.823 0.204 0.000 0.863 191 V HN 0.659 nan 8.190 nan 0.000 0.438 192 R N 1.526 122.116 120.500 0.150 0.000 2.849 192 R HA 0.136 4.484 4.340 0.013 0.000 0.238 192 R C 0.198 176.566 176.300 0.113 0.000 1.403 192 R CA 0.234 56.402 56.100 0.114 0.000 1.303 192 R CB -0.823 29.540 30.300 0.105 0.000 1.191 192 R HN 0.530 nan 8.270 nan 0.000 0.533 193 V N -3.851 116.129 119.914 0.110 0.000 3.096 193 V HA 0.940 5.068 4.120 0.013 0.000 0.319 193 V C 0.381 176.506 176.094 0.051 0.000 1.103 193 V CA -0.333 62.025 62.300 0.096 0.000 1.016 193 V CB 1.747 33.643 31.823 0.121 0.000 1.090 193 V HN 0.449 nan 8.190 nan 0.000 0.449 194 A N 1.689 124.541 122.820 0.053 0.000 6.137 194 A HA 0.122 4.450 4.320 0.013 0.000 0.218 194 A C 0.164 177.805 177.584 0.095 0.000 2.421 194 A CA 0.391 52.461 52.037 0.055 0.000 0.693 194 A CB -2.319 16.709 19.000 0.048 0.000 0.817 194 A HN 2.142 nan 8.150 nan 0.000 0.338 195 S N -1.200 114.602 115.700 0.169 0.000 2.607 195 S HA 0.640 5.118 4.470 0.013 0.000 0.303 195 S C 0.803 175.427 174.600 0.040 0.000 1.086 195 S CA 0.014 58.295 58.200 0.135 0.000 0.995 195 S CB 1.642 65.011 63.200 0.282 0.000 1.084 195 S HN 0.979 nan 8.310 nan 0.000 0.507 196 R N 0.640 121.058 120.500 -0.137 0.000 2.514 196 R HA 0.008 4.356 4.340 0.013 0.000 0.216 196 R C -0.549 175.675 176.300 -0.127 0.000 1.295 196 R CA 1.125 57.121 56.100 -0.173 0.000 1.246 196 R CB -0.229 29.919 30.300 -0.253 0.000 1.057 196 R HN 0.634 nan 8.270 nan 0.000 0.490 197 Y N -3.070 117.119 120.300 -0.184 0.000 2.617 197 Y HA 0.165 4.722 4.550 0.013 0.000 0.280 197 Y C 0.229 175.681 175.900 -0.747 0.000 1.005 197 Y CA -0.833 56.966 58.100 -0.501 0.000 1.194 197 Y CB 0.280 38.240 38.460 -0.834 0.000 1.405 197 Y HN 0.029 nan 8.280 nan 0.000 0.580 198 F N -0.358 119.798 119.950 0.344 0.000 2.699 198 F HA 0.259 4.794 4.527 0.013 0.000 0.295 198 F C 1.105 177.129 175.800 0.374 0.000 1.052 198 F CA -0.520 57.687 58.000 0.345 0.000 1.239 198 F CB -0.048 39.055 39.000 0.172 0.000 1.018 198 F HN -0.419 nan 8.300 nan 0.000 0.627 199 K N 3.275 123.857 120.400 0.302 0.000 2.472 199 K HA -0.065 4.263 4.320 0.013 0.000 0.269 199 K C 0.217 176.795 176.600 -0.037 0.000 1.056 199 K CA 0.711 57.061 56.287 0.105 0.000 1.158 199 K CB -0.115 32.413 32.500 0.047 0.000 0.821 199 K HN 0.286 nan 8.250 nan 0.000 0.486 200 G N 5.227 113.842 108.800 -0.307 0.000 2.636 200 G HA2 0.098 4.066 3.960 0.013 0.000 0.246 200 G HA3 0.098 4.066 3.960 0.013 0.000 0.246 200 G C -1.194 173.148 174.900 -0.930 0.000 1.216 200 G CA -0.915 43.503 45.100 -1.137 0.000 0.854 200 G HN 0.576 nan 8.290 nan 0.000 0.572 201 P HA -0.172 nan 4.420 nan 0.000 0.216 201 P C 1.365 178.422 177.300 -0.405 0.000 1.150 201 P CA 1.743 64.395 63.100 -0.745 0.000 0.837 201 P CB 0.083 31.295 31.700 -0.814 0.000 0.786 202 E N 0.733 120.731 120.200 -0.337 0.000 2.097 202 E HA -0.164 4.194 4.350 0.013 0.000 0.196 202 E C 1.922 178.563 176.600 0.068 0.000 1.000 202 E CA 0.932 57.336 56.400 0.005 0.000 0.804 202 E CB -1.203 28.582 29.700 0.142 0.000 0.740 202 E HN 0.283 nan 8.360 nan 0.000 0.454 203 L N 1.008 122.195 121.223 -0.060 0.000 2.693 203 L HA 0.091 4.439 4.340 0.013 0.000 0.242 203 L C 1.705 178.563 176.870 -0.020 0.000 1.157 203 L CA -0.037 54.803 54.840 -0.000 0.000 0.929 203 L CB -0.067 41.947 42.059 -0.075 0.000 1.103 203 L HN 0.229 nan 8.230 nan 0.000 0.430 204 L N -1.884 119.299 121.223 -0.067 0.000 2.467 204 L HA 0.055 4.403 4.340 0.013 0.000 0.213 204 L C 1.828 178.650 176.870 -0.080 0.000 1.053 204 L CA 0.203 54.985 54.840 -0.096 0.000 0.847 204 L CB 0.168 42.112 42.059 -0.192 0.000 1.075 204 L HN -0.025 nan 8.230 nan 0.000 0.479 205 V N -0.342 119.538 119.914 -0.055 0.000 3.592 205 V HA -0.092 4.036 4.120 0.013 0.000 0.272 205 V C 0.632 176.782 176.094 0.094 0.000 1.228 205 V CA 0.488 62.781 62.300 -0.012 0.000 1.173 205 V CB -1.033 30.793 31.823 0.005 0.000 0.873 205 V HN 0.539 nan 8.190 nan 0.000 0.476 206 D N 0.274 120.736 120.400 0.102 0.000 2.697 206 D HA -0.282 4.366 4.640 0.013 0.000 0.238 206 D C -0.508 175.902 176.300 0.184 0.000 1.152 206 D CA 0.364 54.440 54.000 0.127 0.000 0.666 206 D CB -0.728 40.122 40.800 0.083 0.000 1.037 206 D HN 0.607 nan 8.370 nan 0.000 0.423 207 Y N 1.154 121.531 120.300 0.128 0.000 2.594 207 Y HA 0.293 4.850 4.550 0.012 0.000 0.342 207 Y C 1.522 177.562 175.900 0.232 0.000 1.010 207 Y CA -0.206 57.997 58.100 0.171 0.000 1.270 207 Y CB 0.560 39.151 38.460 0.217 0.000 1.125 207 Y HN 0.044 nan 8.280 nan 0.000 0.513 208 Q N 3.563 123.292 119.800 -0.118 0.000 2.230 208 Q HA -0.046 4.302 4.340 0.013 0.000 0.202 208 Q C 0.741 176.555 176.000 -0.310 0.000 0.963 208 Q CA 0.854 56.583 55.803 -0.124 0.000 0.866 208 Q CB 0.099 28.761 28.738 -0.126 0.000 0.931 208 Q HN 0.721 nan 8.270 nan 0.000 0.452 209 M N 2.081 121.417 119.600 -0.440 0.000 3.520 209 M HA 0.052 4.540 4.480 0.013 0.000 0.188 209 M C -0.685 175.622 176.300 0.011 0.000 1.400 209 M CA 0.197 55.363 55.300 -0.223 0.000 1.553 209 M CB -1.002 31.453 32.600 -0.242 0.000 1.333 209 M HN 0.114 nan 8.290 nan 0.000 0.452 210 Y N -0.567 119.764 120.300 0.053 0.000 2.453 210 Y HA 0.704 5.261 4.550 0.012 0.000 0.344 210 Y C -0.023 175.749 175.900 -0.212 0.000 1.323 210 Y CA -1.394 56.640 58.100 -0.110 0.000 1.526 210 Y CB 0.302 38.714 38.460 -0.081 0.000 1.603 210 Y HN 0.364 nan 8.280 nan 0.000 0.563 211 D N -4.086 116.322 120.400 0.014 0.000 2.970 211 D HA 0.110 4.758 4.640 0.013 0.000 0.344 211 D C 0.209 176.315 176.300 -0.322 0.000 1.365 211 D CA -0.735 52.999 54.000 -0.443 0.000 0.910 211 D CB -0.187 39.973 40.800 -1.067 0.000 1.445 211 D HN 0.313 nan 8.370 nan 0.000 0.532 212 Y N 0.488 120.464 120.300 -0.539 0.000 2.181 212 Y HA -0.259 4.296 4.550 0.008 0.000 0.279 212 Y C 2.602 178.305 175.900 -0.329 0.000 1.228 212 Y CA 1.687 59.437 58.100 -0.582 0.000 1.164 212 Y CB -1.817 36.114 38.460 -0.881 0.000 0.959 212 Y HN 0.356 nan 8.280 nan 0.000 0.521 213 S N 0.066 115.724 115.700 -0.070 0.000 2.399 213 S HA -0.273 4.205 4.470 0.013 0.000 0.235 213 S C 2.092 176.733 174.600 0.069 0.000 1.063 213 S CA 1.577 59.797 58.200 0.034 0.000 1.070 213 S CB -0.882 62.336 63.200 0.030 0.000 0.904 213 S HN 0.408 nan 8.310 nan 0.000 0.456 214 L N 2.526 123.740 121.223 -0.014 0.000 2.043 214 L HA -0.172 4.176 4.340 0.013 0.000 0.212 214 L C 1.572 178.486 176.870 0.074 0.000 1.075 214 L CA 1.913 56.733 54.840 -0.034 0.000 0.752 214 L CB -0.850 41.060 42.059 -0.249 0.000 0.891 214 L HN 0.170 nan 8.230 nan 0.000 0.432 215 D N -1.052 119.412 120.400 0.107 0.000 2.311 215 D HA -0.178 4.470 4.640 0.013 0.000 0.212 215 D C 2.025 178.426 176.300 0.168 0.000 0.972 215 D CA 1.080 55.184 54.000 0.172 0.000 0.887 215 D CB 0.032 41.086 40.800 0.423 0.000 0.915 215 D HN 0.399 nan 8.370 nan 0.000 0.497 216 M N -0.987 118.731 119.600 0.197 0.000 2.357 216 M HA -0.032 4.456 4.480 0.013 0.000 0.266 216 M C 2.089 178.484 176.300 0.159 0.000 1.095 216 M CA 0.374 55.772 55.300 0.162 0.000 1.156 216 M CB -1.053 31.651 32.600 0.172 0.000 1.365 216 M HN 0.246 nan 8.290 nan 0.000 0.447 217 W N 1.797 123.113 121.300 0.026 0.000 2.333 217 W HA -0.200 4.467 4.660 0.011 0.000 0.316 217 W C 1.925 178.484 176.519 0.067 0.000 1.215 217 W CA 2.003 59.367 57.345 0.032 0.000 1.278 217 W CB -0.576 28.892 29.460 0.013 0.000 1.154 217 W HN 0.181 nan 8.180 nan 0.000 0.486 218 S N 1.728 117.602 115.700 0.291 0.000 2.444 218 S HA -0.281 4.197 4.470 0.013 0.000 0.225 218 S C 1.874 176.468 174.600 -0.010 0.000 1.042 218 S CA 1.726 60.030 58.200 0.174 0.000 1.132 218 S CB -1.377 61.866 63.200 0.071 0.000 1.099 218 S HN 0.342 nan 8.310 nan 0.000 0.417 219 L N 1.754 122.952 121.223 -0.042 0.000 2.198 219 L HA -0.229 4.119 4.340 0.013 0.000 0.218 219 L C 2.142 178.939 176.870 -0.123 0.000 1.084 219 L CA 2.454 57.242 54.840 -0.087 0.000 0.779 219 L CB -1.962 40.067 42.059 -0.051 0.000 0.890 219 L HN 0.469 nan 8.230 nan 0.000 0.439 220 G N -1.178 107.534 108.800 -0.146 0.000 2.453 220 G HA2 -0.269 3.699 3.960 0.013 0.000 0.215 220 G HA3 -0.269 3.699 3.960 0.013 0.000 0.215 220 G C 1.739 176.474 174.900 -0.275 0.000 1.201 220 G CA 0.932 45.878 45.100 -0.257 0.000 0.784 220 G HN 0.525 nan 8.290 nan 0.000 0.545 221 C N 0.497 119.645 119.300 -0.253 0.000 2.376 221 C HA -0.130 4.338 4.460 0.013 0.000 0.275 221 C C 2.986 177.952 174.990 -0.040 0.000 1.200 221 C CA 1.341 60.311 59.018 -0.080 0.000 1.756 221 C CB -1.048 26.802 27.740 0.184 0.000 2.050 221 C HN 0.477 nan 8.230 nan 0.000 0.460 222 M N 0.010 119.594 119.600 -0.026 0.000 2.115 222 M HA -0.195 4.293 4.480 0.013 0.000 0.258 222 M C 2.383 178.560 176.300 -0.205 0.000 1.071 222 M CA 1.709 56.965 55.300 -0.074 0.000 1.100 222 M CB -0.851 31.675 32.600 -0.124 0.000 1.292 222 M HN 0.385 nan 8.290 nan 0.000 0.415 223 L N 0.721 121.794 121.223 -0.249 0.000 2.040 223 L HA -0.319 4.029 4.340 0.013 0.000 0.228 223 L C 2.464 179.055 176.870 -0.465 0.000 1.092 223 L CA 2.726 57.361 54.840 -0.342 0.000 0.805 223 L CB -1.326 40.520 42.059 -0.355 0.000 0.905 223 L HN 0.415 nan 8.230 nan 0.000 0.443 224 A N -0.026 122.499 122.820 -0.493 0.000 1.859 224 A HA -0.290 4.038 4.320 0.013 0.000 0.217 224 A C 2.495 179.676 177.584 -0.672 0.000 1.198 224 A CA 3.244 54.865 52.037 -0.693 0.000 0.629 224 A CB -1.177 17.453 19.000 -0.616 0.000 0.830 224 A HN 0.785 nan 8.150 nan 0.000 0.446 225 S N -0.400 115.031 115.700 -0.449 0.000 2.359 225 S HA -0.223 4.255 4.470 0.013 0.000 0.224 225 S C 2.063 176.510 174.600 -0.256 0.000 1.035 225 S CA 1.923 59.962 58.200 -0.269 0.000 1.018 225 S CB -0.674 62.486 63.200 -0.066 0.000 0.876 225 S HN 0.496 nan 8.310 nan 0.000 0.448 226 M N 0.099 119.493 119.600 -0.343 0.000 2.117 226 M HA 0.003 4.491 4.480 0.013 0.000 0.262 226 M C 2.314 178.401 176.300 -0.355 0.000 1.065 226 M CA 1.508 56.551 55.300 -0.429 0.000 1.114 226 M CB -0.436 31.854 32.600 -0.518 0.000 1.361 226 M HN 0.402 nan 8.290 nan 0.000 0.408 227 I N -0.521 119.785 120.570 -0.441 0.000 2.400 227 I HA -0.149 4.029 4.170 0.013 0.000 0.248 227 I C 1.638 177.518 176.117 -0.395 0.000 1.109 227 I CA 1.536 62.548 61.300 -0.479 0.000 1.425 227 I CB -0.138 37.429 38.000 -0.722 0.000 1.094 227 I HN 0.030 nan 8.210 nan 0.000 0.425 228 F N 0.992 120.762 119.950 -0.300 0.000 2.179 228 F HA 0.175 4.710 4.527 0.014 0.000 0.292 228 F C 1.473 177.213 175.800 -0.100 0.000 1.089 228 F CA 0.554 58.429 58.000 -0.208 0.000 1.295 228 F CB -0.106 38.659 39.000 -0.392 0.000 1.041 228 F HN -0.023 nan 8.300 nan 0.000 0.487 229 R N -1.030 119.499 120.500 0.048 0.000 2.212 229 R HA -0.063 4.285 4.340 0.013 0.000 0.470 229 R C -0.349 175.993 176.300 0.070 0.000 0.442 229 R CA -0.027 56.108 56.100 0.059 0.000 1.340 229 R CB -1.344 29.023 30.300 0.111 0.000 2.023 229 R HN 0.210 nan 8.270 nan 0.000 0.306 230 R N 1.471 121.997 120.500 0.043 0.000 2.312 230 R HA 0.324 4.672 4.340 0.013 0.000 0.311 230 R C -0.162 176.163 176.300 0.040 0.000 1.004 230 R CA -0.404 55.745 56.100 0.081 0.000 0.902 230 R CB 1.618 32.050 30.300 0.222 0.000 1.073 230 R HN -0.032 nan 8.270 nan 0.000 0.457 231 E N 4.561 124.760 120.200 -0.001 0.000 2.279 231 E HA 0.293 4.651 4.350 0.013 0.000 0.252 231 E C -2.396 174.023 176.600 -0.302 0.000 0.894 231 E CA -1.782 54.589 56.400 -0.048 0.000 0.785 231 E CB 1.210 30.944 29.700 0.056 0.000 1.237 231 E HN 0.281 nan 8.360 nan 0.000 0.418 232 P HA 0.148 nan 4.420 nan 0.000 0.281 232 P C 0.268 177.467 177.300 -0.169 0.000 1.264 232 P CA -0.549 62.370 63.100 -0.303 0.000 0.824 232 P CB 0.862 32.192 31.700 -0.616 0.000 1.092 233 F N 0.120 119.869 119.950 -0.335 0.000 2.171 233 F HA -0.081 4.454 4.527 0.013 0.000 0.300 233 F C 0.533 175.999 175.800 -0.557 0.000 1.090 233 F CA 0.680 58.387 58.000 -0.488 0.000 1.293 233 F CB 0.101 38.682 39.000 -0.698 0.000 1.013 233 F HN 0.022 nan 8.300 nan 0.000 0.486 234 F N -0.018 119.836 119.950 -0.161 0.000 2.434 234 F HA 0.191 4.726 4.527 0.013 0.000 0.316 234 F C 0.037 175.757 175.800 -0.133 0.000 1.222 234 F CA -0.674 57.213 58.000 -0.189 0.000 1.207 234 F CB -0.903 38.041 39.000 -0.093 0.000 1.466 234 F HN -0.080 nan 8.300 nan 0.000 0.545 235 H N 1.319 120.277 119.070 -0.186 0.000 3.392 235 H HA 0.284 4.848 4.556 0.013 0.000 0.253 235 H C 0.926 176.223 175.328 -0.052 0.000 1.682 235 H CA -0.484 55.361 56.048 -0.339 0.000 1.535 235 H CB -0.053 29.547 29.762 -0.270 0.000 1.823 235 H HN 0.689 nan 8.280 nan 0.000 0.576 236 G N 2.494 111.448 108.800 0.256 0.000 2.562 236 G HA2 0.088 4.056 3.960 0.013 0.000 0.275 236 G HA3 0.088 4.056 3.960 0.013 0.000 0.275 236 G C -0.030 175.003 174.900 0.222 0.000 1.196 236 G CA -0.510 44.729 45.100 0.231 0.000 0.908 236 G HN 0.541 nan 8.290 nan 0.000 0.524 237 Q N -0.332 119.535 119.800 0.112 0.000 3.081 237 Q HA 0.161 4.509 4.340 0.013 0.000 0.219 237 Q C 0.062 176.097 176.000 0.058 0.000 1.169 237 Q CA -0.537 55.304 55.803 0.064 0.000 0.309 237 Q CB -0.490 28.255 28.738 0.012 0.000 5.821 237 Q HN 0.525 nan 8.270 nan 0.000 0.320 238 D N 1.926 122.328 120.400 0.003 0.000 2.567 238 D HA -0.123 4.525 4.640 0.013 0.000 0.228 238 D C 0.870 177.225 176.300 0.092 0.000 1.185 238 D CA 0.466 54.438 54.000 -0.046 0.000 0.874 238 D CB 0.303 40.969 40.800 -0.222 0.000 1.219 238 D HN 0.358 nan 8.370 nan 0.000 0.494 239 N N 0.766 119.567 118.700 0.168 0.000 2.513 239 N HA -0.170 4.578 4.740 0.013 0.000 0.187 239 N C 1.164 176.903 175.510 0.382 0.000 1.056 239 N CA 1.152 54.351 53.050 0.249 0.000 0.907 239 N CB 0.018 38.664 38.487 0.265 0.000 0.954 239 N HN 0.502 nan 8.380 nan 0.000 0.445 240 Y N -1.910 118.385 120.300 -0.008 0.000 2.389 240 Y HA 0.069 4.627 4.550 0.014 0.000 0.292 240 Y C 1.872 177.832 175.900 0.101 0.000 1.117 240 Y CA 0.001 58.119 58.100 0.030 0.000 1.195 240 Y CB 0.043 38.203 38.460 -0.499 0.000 1.076 240 Y HN 0.077 nan 8.280 nan 0.000 0.548 241 D N 0.808 121.315 120.400 0.177 0.000 2.178 241 D HA -0.206 4.442 4.640 0.013 0.000 0.201 241 D C 2.017 178.399 176.300 0.137 0.000 0.980 241 D CA 0.996 55.073 54.000 0.128 0.000 0.842 241 D CB -0.023 40.820 40.800 0.072 0.000 0.948 241 D HN 0.067 nan 8.370 nan 0.000 0.472 242 Q N -0.421 119.469 119.800 0.150 0.000 2.449 242 Q HA -0.095 4.253 4.340 0.013 0.000 0.214 242 Q C 1.626 177.651 176.000 0.041 0.000 0.986 242 Q CA 0.734 56.611 55.803 0.123 0.000 0.893 242 Q CB -0.300 28.521 28.738 0.139 0.000 0.940 242 Q HN 0.389 nan 8.270 nan 0.000 0.477 243 L N -1.217 120.044 121.223 0.063 0.000 2.298 243 L HA 0.061 4.409 4.340 0.013 0.000 0.209 243 L C 1.960 178.793 176.870 -0.061 0.000 1.084 243 L CA 1.062 55.864 54.840 -0.062 0.000 0.816 243 L CB -0.202 41.761 42.059 -0.159 0.000 0.967 243 L HN 0.228 nan 8.230 nan 0.000 0.460 244 V N -2.290 117.642 119.914 0.030 0.000 2.346 244 V HA -0.084 4.044 4.120 0.013 0.000 0.244 244 V C 2.549 178.654 176.094 0.019 0.000 1.037 244 V CA 0.798 63.103 62.300 0.009 0.000 1.029 244 V CB -0.743 31.118 31.823 0.064 0.000 0.663 244 V HN 0.339 nan 8.190 nan 0.000 0.454 245 R N 0.700 121.230 120.500 0.050 0.000 2.174 245 R HA -0.164 4.184 4.340 0.013 0.000 0.253 245 R C 2.168 178.506 176.300 0.062 0.000 1.165 245 R CA 2.424 58.576 56.100 0.087 0.000 0.984 245 R CB -1.071 29.312 30.300 0.138 0.000 0.873 245 R HN 0.650 nan 8.270 nan 0.000 0.456 246 I N -0.086 120.394 120.570 -0.150 0.000 2.270 246 I HA -0.099 4.079 4.170 0.013 0.000 0.239 246 I C 2.557 178.611 176.117 -0.104 0.000 1.080 246 I CA 0.885 61.957 61.300 -0.380 0.000 1.383 246 I CB -0.764 36.934 38.000 -0.503 0.000 1.097 246 I HN 0.025 nan 8.210 nan 0.000 0.420 247 A N 1.653 124.446 122.820 -0.046 0.000 2.001 247 A HA -0.322 4.006 4.320 0.013 0.000 0.224 247 A C 2.192 179.797 177.584 0.036 0.000 1.203 247 A CA 2.401 54.440 52.037 0.002 0.000 0.667 247 A CB -0.814 18.105 19.000 -0.136 0.000 0.823 247 A HN 0.467 nan 8.150 nan 0.000 0.473 248 K N -1.177 119.286 120.400 0.104 0.000 2.365 248 K HA 0.100 4.428 4.320 0.013 0.000 0.199 248 K C 1.593 178.255 176.600 0.102 0.000 1.045 248 K CA 1.024 57.463 56.287 0.253 0.000 0.962 248 K CB -0.075 32.600 32.500 0.292 0.000 0.759 248 K HN 0.353 nan 8.250 nan 0.000 0.469 249 V N 0.799 120.735 119.914 0.037 0.000 2.490 249 V HA -0.046 4.082 4.120 0.013 0.000 0.238 249 V C 1.825 177.847 176.094 -0.119 0.000 1.056 249 V CA 0.839 63.102 62.300 -0.062 0.000 1.075 249 V CB -0.032 31.759 31.823 -0.053 0.000 0.746 249 V HN 0.205 nan 8.190 nan 0.000 0.479 250 L N 0.311 121.487 121.223 -0.078 0.000 2.291 250 L HA 0.297 4.645 4.340 0.013 0.000 0.214 250 L C 1.017 177.959 176.870 0.121 0.000 1.120 250 L CA 1.174 55.976 54.840 -0.063 0.000 0.799 250 L CB -0.792 40.958 42.059 -0.516 0.000 0.925 250 L HN 0.582 nan 8.230 nan 0.000 0.446 251 G N -0.276 108.611 108.800 0.145 0.000 2.885 251 G HA2 -0.177 3.791 3.960 0.013 0.000 0.685 251 G HA3 -0.177 3.791 3.960 0.013 0.000 0.685 251 G C 0.540 175.509 174.900 0.114 0.000 1.216 251 G CA -0.137 45.048 45.100 0.141 0.000 0.790 251 G HN 0.134 nan 8.290 nan 0.000 0.631 252 T N -1.280 113.304 114.554 0.050 0.000 2.737 252 T HA -0.059 4.299 4.350 0.013 0.000 0.265 252 T C 1.758 176.477 174.700 0.032 0.000 1.038 252 T CA 2.023 64.106 62.100 -0.028 0.000 1.144 252 T CB -0.115 68.766 68.868 0.020 0.000 0.866 252 T HN 0.791 nan 8.240 nan 0.000 0.434 253 E N 1.438 121.710 120.200 0.119 0.000 1.998 253 E HA -0.222 4.136 4.350 0.013 0.000 0.196 253 E C 2.219 178.867 176.600 0.079 0.000 1.003 253 E CA 1.535 58.032 56.400 0.162 0.000 0.829 253 E CB -0.259 29.503 29.700 0.104 0.000 0.777 253 E HN 0.542 nan 8.360 nan 0.000 0.460 254 E N 1.160 121.404 120.200 0.074 0.000 2.271 254 E HA -0.263 4.096 4.350 0.013 0.000 0.209 254 E C 2.232 178.784 176.600 -0.080 0.000 1.046 254 E CA 1.045 57.496 56.400 0.085 0.000 0.840 254 E CB -0.771 29.049 29.700 0.200 0.000 0.738 254 E HN 0.415 nan 8.360 nan 0.000 0.470 255 L N -0.278 120.753 121.223 -0.320 0.000 1.973 255 L HA -0.222 4.126 4.340 0.013 0.000 0.208 255 L C 2.454 178.978 176.870 -0.576 0.000 1.073 255 L CA 1.575 55.854 54.840 -0.934 0.000 0.746 255 L CB -0.412 41.081 42.059 -0.943 0.000 0.891 255 L HN 0.044 nan 8.230 nan 0.000 0.433 256 Y N 0.420 120.561 120.300 -0.264 0.000 2.069 256 Y HA -0.282 4.276 4.550 0.013 0.000 0.278 256 Y C 2.588 178.390 175.900 -0.164 0.000 1.175 256 Y CA 1.671 59.658 58.100 -0.189 0.000 1.134 256 Y CB -1.491 36.892 38.460 -0.130 0.000 0.965 256 Y HN 0.303 nan 8.280 nan 0.000 0.498 257 G N -1.114 107.704 108.800 0.030 0.000 2.547 257 G HA2 -0.412 3.556 3.960 0.013 0.000 0.221 257 G HA3 -0.412 3.556 3.960 0.013 0.000 0.221 257 G C 1.576 176.433 174.900 -0.072 0.000 1.140 257 G CA 1.530 46.625 45.100 -0.008 0.000 0.760 257 G HN 0.512 nan 8.290 nan 0.000 0.583 258 Y N 1.987 122.128 120.300 -0.265 0.000 2.070 258 Y HA -0.155 4.402 4.550 0.012 0.000 0.280 258 Y C 2.580 178.239 175.900 -0.403 0.000 1.148 258 Y CA 2.041 59.906 58.100 -0.390 0.000 1.125 258 Y CB -0.584 37.571 38.460 -0.510 0.000 0.975 258 Y HN 0.176 nan 8.280 nan 0.000 0.492 259 L N -0.281 120.719 121.223 -0.372 0.000 2.549 259 L HA -0.035 4.313 4.340 0.013 0.000 0.230 259 L C 1.702 178.437 176.870 -0.225 0.000 1.162 259 L CA 1.308 55.939 54.840 -0.350 0.000 0.834 259 L CB -0.949 40.985 42.059 -0.209 0.000 0.947 259 L HN 0.073 nan 8.230 nan 0.000 0.452 260 K N 0.580 120.865 120.400 -0.193 0.000 2.121 260 K HA -0.017 4.311 4.320 0.013 0.000 0.203 260 K C 2.055 178.568 176.600 -0.146 0.000 1.041 260 K CA 0.554 56.747 56.287 -0.156 0.000 0.969 260 K CB -0.075 32.365 32.500 -0.100 0.000 0.799 260 K HN 0.064 nan 8.250 nan 0.000 0.456 261 K N 0.695 121.014 120.400 -0.136 0.000 2.189 261 K HA -0.173 4.155 4.320 0.013 0.000 0.207 261 K C 0.551 177.360 176.600 0.348 0.000 1.046 261 K CA 1.630 57.930 56.287 0.022 0.000 0.928 261 K CB -0.043 32.382 32.500 -0.126 0.000 0.720 261 K HN 0.298 nan 8.250 nan 0.000 0.458 262 Y N -1.176 118.933 120.300 -0.319 0.000 2.713 262 Y HA 0.165 4.723 4.550 0.012 0.000 0.269 262 Y C -0.773 175.132 175.900 0.009 0.000 1.106 262 Y CA -1.206 56.779 58.100 -0.191 0.000 1.174 262 Y CB 0.201 38.380 38.460 -0.468 0.000 1.186 262 Y HN 0.060 nan 8.280 nan 0.000 0.555 263 H N 1.062 120.153 119.070 0.035 0.000 2.630 263 H HA -0.156 4.408 4.556 0.013 0.000 0.301 263 H C -0.885 174.468 175.328 0.041 0.000 0.887 263 H CA 0.821 56.887 56.048 0.029 0.000 0.977 263 H CB -0.952 28.833 29.762 0.037 0.000 1.596 263 H HN 0.433 nan 8.280 nan 0.000 0.320 264 I N 2.814 123.421 120.570 0.062 0.000 2.571 264 I HA 0.106 4.284 4.170 0.013 0.000 0.286 264 I C -0.599 175.536 176.117 0.031 0.000 1.134 264 I CA -0.623 60.710 61.300 0.055 0.000 1.052 264 I CB 1.583 39.574 38.000 -0.015 0.000 1.237 264 I HN 0.382 nan 8.210 nan 0.000 0.435 265 D N 6.959 127.395 120.400 0.060 0.000 2.339 265 D HA 0.175 4.823 4.640 0.013 0.000 0.241 265 D C -0.178 176.157 176.300 0.058 0.000 1.183 265 D CA -0.408 53.628 54.000 0.060 0.000 0.859 265 D CB 2.044 42.885 40.800 0.068 0.000 1.067 265 D HN 0.202 nan 8.370 nan 0.000 0.484 266 L N 4.076 125.332 121.223 0.056 0.000 2.597 266 L HA -0.018 4.330 4.340 0.013 0.000 0.271 266 L C 0.713 177.675 176.870 0.154 0.000 1.157 266 L CA 0.068 54.936 54.840 0.047 0.000 0.928 266 L CB 0.006 42.071 42.059 0.010 0.000 1.216 266 L HN 0.315 nan 8.230 nan 0.000 0.481 267 D N 7.615 128.125 120.400 0.183 0.000 2.567 267 D HA -0.072 4.576 4.640 0.013 0.000 0.228 267 D C -2.081 174.377 176.300 0.264 0.000 1.185 267 D CA -0.637 53.487 54.000 0.206 0.000 0.874 267 D CB 0.753 41.673 40.800 0.200 0.000 1.219 267 D HN 0.413 nan 8.370 nan 0.000 0.494 268 P HA -0.096 nan 4.420 nan 0.000 0.302 268 P C 0.854 178.287 177.300 0.221 0.000 1.301 268 P CA 0.129 63.331 63.100 0.170 0.000 0.770 268 P CB 0.444 32.206 31.700 0.103 0.000 1.458 269 H N -1.751 117.327 119.070 0.014 0.000 4.126 269 H HA -0.219 4.345 4.556 0.014 0.000 0.086 269 H C 1.650 176.951 175.328 -0.046 0.000 0.618 269 H CA 1.878 57.881 56.048 -0.074 0.000 1.248 269 H CB -2.157 27.485 29.762 -0.200 0.000 1.221 269 H HN 0.274 nan 8.280 nan 0.000 0.857 270 F N 2.661 122.770 119.950 0.265 0.000 2.213 270 F HA -0.312 4.224 4.527 0.014 0.000 0.299 270 F C 2.302 178.167 175.800 0.108 0.000 1.036 270 F CA 2.038 60.103 58.000 0.107 0.000 1.335 270 F CB -0.898 38.104 39.000 0.004 0.000 1.082 270 F HN 0.449 nan 8.300 nan 0.000 0.518 271 N N 0.184 119.047 118.700 0.272 0.000 2.028 271 N HA -0.188 4.560 4.740 0.013 0.000 0.194 271 N C 1.304 176.903 175.510 0.149 0.000 1.050 271 N CA 1.406 54.570 53.050 0.190 0.000 0.848 271 N CB -0.512 38.062 38.487 0.144 0.000 1.038 271 N HN 0.165 nan 8.380 nan 0.000 0.423 272 D N 0.476 120.952 120.400 0.127 0.000 2.123 272 D HA -0.092 4.556 4.640 0.013 0.000 0.196 272 D C 1.859 178.230 176.300 0.119 0.000 0.992 272 D CA 0.819 54.877 54.000 0.097 0.000 0.833 272 D CB -0.277 40.560 40.800 0.062 0.000 0.954 272 D HN 0.199 nan 8.370 nan 0.000 0.455 273 I N 0.290 120.955 120.570 0.159 0.000 2.054 273 I HA -0.212 3.966 4.170 0.013 0.000 0.231 273 I C 2.015 178.210 176.117 0.130 0.000 1.052 273 I CA 0.667 62.057 61.300 0.150 0.000 1.320 273 I CB -1.087 37.008 38.000 0.159 0.000 1.063 273 I HN -0.048 nan 8.210 nan 0.000 0.393 274 L N 0.041 121.346 121.223 0.136 0.000 2.056 274 L HA -0.071 4.277 4.340 0.013 0.000 0.245 274 L C 1.492 178.318 176.870 -0.074 0.000 1.099 274 L CA 2.273 57.112 54.840 -0.001 0.000 0.840 274 L CB -2.001 40.069 42.059 0.018 0.000 0.929 274 L HN 0.726 nan 8.230 nan 0.000 0.440 275 G N -2.446 106.368 108.800 0.023 0.000 2.472 275 G HA2 -0.103 3.865 3.960 0.013 0.000 0.205 275 G HA3 -0.103 3.865 3.960 0.013 0.000 0.205 275 G C -0.794 174.174 174.900 0.112 0.000 1.270 275 G CA -0.197 44.969 45.100 0.110 0.000 0.974 275 G HN 0.419 nan 8.290 nan 0.000 0.542 276 Q N 0.996 120.955 119.800 0.265 0.000 2.454 276 Q HA 0.557 4.905 4.340 0.013 0.000 0.255 276 Q C -0.260 175.964 176.000 0.372 0.000 1.034 276 Q CA -0.198 55.743 55.803 0.230 0.000 0.736 276 Q CB 0.789 29.608 28.738 0.134 0.000 1.210 276 Q HN 0.657 nan 8.270 nan 0.000 0.500 277 H N -0.540 118.555 119.070 0.042 0.000 2.573 277 H HA 0.716 5.280 4.556 0.013 0.000 0.351 277 H C -0.584 174.758 175.328 0.023 0.000 1.163 277 H CA -1.151 54.911 56.048 0.023 0.000 1.205 277 H CB 2.216 31.989 29.762 0.019 0.000 1.605 277 H HN 0.329 nan 8.280 nan 0.000 0.525 278 S N 1.501 117.276 115.700 0.125 0.000 2.500 278 S HA 0.123 4.601 4.470 0.013 0.000 0.301 278 S C -0.323 174.296 174.600 0.032 0.000 1.092 278 S CA -0.905 57.337 58.200 0.069 0.000 1.030 278 S CB 1.045 64.267 63.200 0.038 0.000 1.031 278 S HN 0.586 nan 8.310 nan 0.000 0.483 279 R N 3.022 123.540 120.500 0.030 0.000 2.466 279 R HA -0.104 4.244 4.340 0.013 0.000 0.280 279 R C -1.334 174.914 176.300 -0.086 0.000 0.926 279 R CA 0.885 56.974 56.100 -0.020 0.000 1.127 279 R CB -0.307 30.002 30.300 0.016 0.000 0.871 279 R HN 0.379 nan 8.270 nan 0.000 0.421 280 K N 4.438 124.729 120.400 -0.181 0.000 2.213 280 K HA 0.326 4.654 4.320 0.013 0.000 0.270 280 K C -0.235 176.156 176.600 -0.347 0.000 1.002 280 K CA -0.709 55.434 56.287 -0.240 0.000 0.868 280 K CB 1.081 33.441 32.500 -0.233 0.000 1.093 280 K HN 0.387 nan 8.250 nan 0.000 0.454 281 R N 2.144 122.507 120.500 -0.229 0.000 2.502 281 R HA -0.083 4.265 4.340 0.013 0.000 0.292 281 R C 0.323 176.552 176.300 -0.118 0.000 0.998 281 R CA 0.234 56.266 56.100 -0.112 0.000 1.056 281 R CB -0.111 30.165 30.300 -0.040 0.000 0.939 281 R HN 0.755 nan 8.270 nan 0.000 0.411 282 W N 1.503 122.928 121.300 0.208 0.000 2.480 282 W HA -0.120 4.549 4.660 0.015 0.000 0.257 282 W C 1.494 178.197 176.519 0.307 0.000 1.235 282 W CA 0.429 58.040 57.345 0.444 0.000 1.218 282 W CB -0.077 29.647 29.460 0.439 0.000 1.131 282 W HN 0.603 nan 8.180 nan 0.000 0.606 283 E N 0.088 120.440 120.200 0.253 0.000 2.274 283 E HA -0.109 4.249 4.350 0.013 0.000 0.194 283 E C 1.314 177.852 176.600 -0.104 0.000 0.996 283 E CA 0.695 57.174 56.400 0.132 0.000 0.840 283 E CB -0.547 29.200 29.700 0.078 0.000 0.772 283 E HN 0.194 nan 8.360 nan 0.000 0.491 284 N N 0.161 118.633 118.700 -0.380 0.000 2.601 284 N HA -0.075 4.674 4.740 0.013 0.000 0.201 284 N C -0.411 174.382 175.510 -1.196 0.000 1.355 284 N CA 0.602 53.202 53.050 -0.751 0.000 0.880 284 N CB 0.044 37.981 38.487 -0.917 0.000 1.071 284 N HN 0.196 nan 8.380 nan 0.000 0.454 285 F N -1.010 118.760 119.950 -0.300 0.000 3.031 285 F HA 0.273 4.807 4.527 0.013 0.000 0.365 285 F C 0.168 175.771 175.800 -0.328 0.000 1.128 285 F CA -0.769 56.894 58.000 -0.562 0.000 1.068 285 F CB 0.292 38.515 39.000 -1.296 0.000 1.280 285 F HN -0.139 nan 8.300 nan 0.000 0.529 286 I N 2.429 123.044 120.570 0.074 0.000 2.310 286 I HA 0.327 4.505 4.170 0.013 0.000 0.287 286 I C 0.064 176.341 176.117 0.266 0.000 1.073 286 I CA -0.324 61.145 61.300 0.282 0.000 1.216 286 I CB -0.464 37.724 38.000 0.313 0.000 1.415 286 I HN 0.287 nan 8.210 nan 0.000 0.480 287 H N 2.552 121.678 119.070 0.094 0.000 2.754 287 H HA 0.533 5.097 4.556 0.013 0.000 0.352 287 H C 1.139 176.523 175.328 0.092 0.000 1.213 287 H CA -0.486 55.603 56.048 0.068 0.000 1.244 287 H CB 0.683 30.472 29.762 0.045 0.000 1.843 287 H HN 0.455 nan 8.280 nan 0.000 0.587 288 S N 0.296 116.025 115.700 0.049 0.000 2.393 288 S HA -0.359 4.119 4.470 0.013 0.000 0.235 288 S C 1.514 176.047 174.600 -0.112 0.000 1.061 288 S CA 1.786 59.969 58.200 -0.028 0.000 1.129 288 S CB -0.834 62.344 63.200 -0.037 0.000 1.011 288 S HN 0.779 nan 8.310 nan 0.000 0.436 289 E N 2.534 122.508 120.200 -0.378 0.000 2.312 289 E HA -0.251 4.107 4.350 0.013 0.000 0.209 289 E C 1.190 177.722 176.600 -0.113 0.000 1.047 289 E CA 1.942 58.109 56.400 -0.387 0.000 0.840 289 E CB -0.634 28.533 29.700 -0.888 0.000 0.738 289 E HN 1.053 nan 8.360 nan 0.000 0.478 290 N N -1.632 117.050 118.700 -0.030 0.000 2.082 290 N HA 0.034 4.782 4.740 0.013 0.000 0.228 290 N C 1.100 176.710 175.510 0.167 0.000 1.341 290 N CA 0.182 53.290 53.050 0.097 0.000 0.873 290 N CB -0.228 38.351 38.487 0.154 0.000 1.137 290 N HN 0.070 nan 8.380 nan 0.000 0.505 291 R N 1.436 122.078 120.500 0.237 0.000 2.190 291 R HA -0.357 3.991 4.340 0.013 0.000 0.255 291 R C 1.323 177.761 176.300 0.229 0.000 1.143 291 R CA 2.416 58.647 56.100 0.218 0.000 0.965 291 R CB -1.564 28.833 30.300 0.162 0.000 0.889 291 R HN 0.703 nan 8.270 nan 0.000 0.448 292 H N -0.470 118.619 119.070 0.032 0.000 2.495 292 H HA 0.129 4.693 4.556 0.014 0.000 0.287 292 H C 1.703 177.049 175.328 0.029 0.000 1.033 292 H CA 0.271 56.336 56.048 0.028 0.000 1.307 292 H CB 0.134 29.908 29.762 0.019 0.000 1.401 292 H HN 0.066 nan 8.280 nan 0.000 0.555 293 L N 1.196 122.265 121.223 -0.257 0.000 2.127 293 L HA 0.049 4.397 4.340 0.013 0.000 0.203 293 L C 1.612 178.429 176.870 -0.088 0.000 1.080 293 L CA 0.397 55.110 54.840 -0.213 0.000 0.768 293 L CB -0.768 41.115 42.059 -0.293 0.000 0.924 293 L HN 0.199 nan 8.230 nan 0.000 0.444 294 V N 0.225 120.107 119.914 -0.053 0.000 4.057 294 V HA 0.233 4.361 4.120 0.013 0.000 0.274 294 V C 0.710 176.816 176.094 0.020 0.000 0.953 294 V CA 0.545 62.822 62.300 -0.039 0.000 0.963 294 V CB 0.317 32.181 31.823 0.068 0.000 1.208 294 V HN 0.763 nan 8.190 nan 0.000 0.436 295 S N -3.003 112.717 115.700 0.033 0.000 2.595 295 S HA 0.031 4.509 4.470 0.013 0.000 0.279 295 S C -2.624 171.996 174.600 0.034 0.000 0.729 295 S CA -0.212 58.019 58.200 0.051 0.000 1.279 295 S CB -0.346 62.897 63.200 0.072 0.000 1.583 295 S HN 0.327 nan 8.310 nan 0.000 0.457 296 P HA -0.030 nan 4.420 nan 0.000 0.216 296 P C 1.294 178.596 177.300 0.003 0.000 1.150 296 P CA 1.845 64.960 63.100 0.024 0.000 0.837 296 P CB -0.069 31.648 31.700 0.028 0.000 0.786 297 E N 0.161 120.393 120.200 0.054 0.000 2.012 297 E HA -0.221 4.137 4.350 0.013 0.000 0.211 297 E C 2.238 178.762 176.600 -0.126 0.000 1.029 297 E CA 1.833 58.308 56.400 0.126 0.000 0.867 297 E CB -1.419 28.531 29.700 0.417 0.000 0.790 297 E HN 0.053 nan 8.360 nan 0.000 0.482 298 A N 0.985 123.594 122.820 -0.352 0.000 1.971 298 A HA -0.250 4.078 4.320 0.013 0.000 0.222 298 A C 2.156 179.374 177.584 -0.611 0.000 1.182 298 A CA 1.630 53.100 52.037 -0.944 0.000 0.649 298 A CB -0.776 17.720 19.000 -0.840 0.000 0.818 298 A HN 0.200 nan 8.150 nan 0.000 0.458 299 L N -0.532 120.485 121.223 -0.344 0.000 2.093 299 L HA -0.139 4.209 4.340 0.013 0.000 0.208 299 L C 2.339 179.021 176.870 -0.313 0.000 1.085 299 L CA 2.098 56.774 54.840 -0.273 0.000 0.755 299 L CB -1.416 40.622 42.059 -0.035 0.000 0.904 299 L HN 0.505 nan 8.230 nan 0.000 0.435 300 D N 0.350 120.633 120.400 -0.195 0.000 2.083 300 D HA -0.197 4.451 4.640 0.013 0.000 0.199 300 D C 2.231 178.431 176.300 -0.167 0.000 0.980 300 D CA 1.116 55.050 54.000 -0.111 0.000 0.851 300 D CB -0.006 40.796 40.800 0.003 0.000 0.997 300 D HN 0.112 nan 8.370 nan 0.000 0.449 301 L N 0.969 122.088 121.223 -0.172 0.000 2.064 301 L HA -0.208 4.140 4.340 0.013 0.000 0.216 301 L C 2.401 179.007 176.870 -0.440 0.000 1.077 301 L CA 1.575 56.181 54.840 -0.391 0.000 0.766 301 L CB -1.143 40.329 42.059 -0.979 0.000 0.890 301 L HN 0.180 nan 8.230 nan 0.000 0.435 302 L N -0.267 120.607 121.223 -0.582 0.000 2.042 302 L HA -0.232 4.116 4.340 0.013 0.000 0.210 302 L C 2.182 178.612 176.870 -0.733 0.000 1.076 302 L CA 2.248 56.673 54.840 -0.691 0.000 0.749 302 L CB -1.060 40.489 42.059 -0.850 0.000 0.893 302 L HN 0.480 nan 8.230 nan 0.000 0.432 303 D N -0.907 119.078 120.400 -0.692 0.000 2.144 303 D HA -0.170 4.478 4.640 0.013 0.000 0.199 303 D C 1.911 178.101 176.300 -0.183 0.000 0.984 303 D CA 1.076 54.790 54.000 -0.477 0.000 0.834 303 D CB 0.094 40.756 40.800 -0.231 0.000 0.955 303 D HN 0.251 nan 8.370 nan 0.000 0.465 304 K N -0.367 119.942 120.400 -0.152 0.000 2.504 304 K HA 0.016 4.344 4.320 0.013 0.000 0.195 304 K C 1.671 178.241 176.600 -0.050 0.000 1.036 304 K CA 0.232 56.487 56.287 -0.053 0.000 0.984 304 K CB 0.479 32.970 32.500 -0.015 0.000 0.788 304 K HN 0.318 nan 8.250 nan 0.000 0.488 305 L N 0.051 121.194 121.223 -0.133 0.000 2.296 305 L HA 0.094 4.442 4.340 0.013 0.000 0.193 305 L C 1.006 177.832 176.870 -0.073 0.000 1.123 305 L CA 0.068 54.846 54.840 -0.102 0.000 0.805 305 L CB -0.065 41.880 42.059 -0.190 0.000 1.004 305 L HN 0.010 nan 8.230 nan 0.000 0.478 306 L N 2.464 123.570 121.223 -0.196 0.000 2.505 306 L HA 0.061 4.409 4.340 0.013 0.000 0.275 306 L C -0.089 176.823 176.870 0.070 0.000 1.264 306 L CA 0.379 55.116 54.840 -0.171 0.000 1.148 306 L CB -0.624 41.322 42.059 -0.188 0.000 1.377 306 L HN 0.236 nan 8.230 nan 0.000 0.442 307 R N 0.465 121.065 120.500 0.167 0.000 2.807 307 R HA 0.267 4.615 4.340 0.013 0.000 0.276 307 R C -0.126 176.191 176.300 0.028 0.000 0.979 307 R CA -0.850 55.308 56.100 0.097 0.000 0.928 307 R CB 1.566 31.924 30.300 0.096 0.000 1.191 307 R HN 0.083 nan 8.270 nan 0.000 0.471 308 Y N 0.538 120.780 120.300 -0.098 0.000 2.114 308 Y HA -0.138 4.420 4.550 0.013 0.000 0.284 308 Y C 1.088 176.528 175.900 -0.766 0.000 1.119 308 Y CA 1.207 58.957 58.100 -0.584 0.000 1.108 308 Y CB -0.053 38.019 38.460 -0.646 0.000 0.995 308 Y HN 0.516 nan 8.280 nan 0.000 0.491 309 D N 1.250 121.607 120.400 -0.072 0.000 2.503 309 D HA -0.132 4.516 4.640 0.013 0.000 0.280 309 D C 1.219 177.597 176.300 0.130 0.000 1.405 309 D CA 0.349 54.440 54.000 0.151 0.000 1.049 309 D CB -0.301 40.581 40.800 0.137 0.000 1.127 309 D HN 0.639 nan 8.370 nan 0.000 0.551 310 H N 1.643 120.822 119.070 0.181 0.000 2.566 310 H HA -0.110 4.453 4.556 0.012 0.000 0.285 310 H C 1.240 176.679 175.328 0.185 0.000 1.041 310 H CA 0.485 56.617 56.048 0.140 0.000 1.207 310 H CB 0.416 30.279 29.762 0.168 0.000 1.353 310 H HN 0.495 nan 8.280 nan 0.000 0.604 311 Q N 1.451 121.493 119.800 0.403 0.000 2.481 311 Q HA -0.086 4.262 4.340 0.013 0.000 0.219 311 Q C 1.651 177.780 176.000 0.216 0.000 0.920 311 Q CA 0.298 56.322 55.803 0.368 0.000 0.915 311 Q CB 0.411 29.348 28.738 0.331 0.000 1.057 311 Q HN 0.662 nan 8.270 nan 0.000 0.581 312 Q N 0.852 120.756 119.800 0.174 0.000 2.425 312 Q HA 0.056 4.404 4.340 0.013 0.000 0.213 312 Q C -0.550 175.521 176.000 0.119 0.000 0.950 312 Q CA 0.151 56.032 55.803 0.131 0.000 0.979 312 Q CB -0.105 28.702 28.738 0.115 0.000 0.997 312 Q HN 0.086 nan 8.270 nan 0.000 0.509 313 R N 0.102 120.684 120.500 0.135 0.000 2.596 313 R HA 0.475 4.823 4.340 0.013 0.000 0.267 313 R C -0.199 176.162 176.300 0.103 0.000 1.026 313 R CA -0.982 55.188 56.100 0.118 0.000 1.087 313 R CB 1.012 31.399 30.300 0.145 0.000 1.132 313 R HN 0.204 nan 8.270 nan 0.000 0.531 314 L N 0.635 121.909 121.223 0.085 0.000 2.483 314 L HA 0.048 4.396 4.340 0.013 0.000 0.275 314 L C 1.223 178.157 176.870 0.107 0.000 1.220 314 L CA 0.339 55.232 54.840 0.088 0.000 0.833 314 L CB 0.415 42.523 42.059 0.081 0.000 1.102 314 L HN 0.636 nan 8.230 nan 0.000 0.490 315 T N 0.369 114.988 114.554 0.110 0.000 2.770 315 T HA 0.353 4.711 4.350 0.013 0.000 0.281 315 T C 1.063 175.857 174.700 0.157 0.000 0.981 315 T CA 0.170 62.349 62.100 0.131 0.000 0.955 315 T CB 1.445 70.371 68.868 0.096 0.000 1.060 315 T HN 0.679 nan 8.240 nan 0.000 0.531 316 A N 1.524 124.475 122.820 0.219 0.000 1.902 316 A HA -0.023 4.305 4.320 0.013 0.000 0.217 316 A C 2.061 179.712 177.584 0.112 0.000 1.181 316 A CA 2.309 54.454 52.037 0.180 0.000 0.623 316 A CB -0.695 18.449 19.000 0.239 0.000 0.818 316 A HN 0.895 nan 8.150 nan 0.000 0.443 317 K N 0.150 120.626 120.400 0.127 0.000 2.005 317 K HA -0.015 4.313 4.320 0.013 0.000 0.206 317 K C 1.580 178.259 176.600 0.131 0.000 1.044 317 K CA 1.686 58.039 56.287 0.111 0.000 0.942 317 K CB -0.707 31.855 32.500 0.104 0.000 0.727 317 K HN 0.441 nan 8.250 nan 0.000 0.439 318 E N 0.783 121.055 120.200 0.120 0.000 2.164 318 E HA -0.332 4.026 4.350 0.013 0.000 0.206 318 E C 2.040 178.750 176.600 0.183 0.000 1.032 318 E CA 1.761 58.239 56.400 0.130 0.000 0.832 318 E CB -0.467 29.297 29.700 0.105 0.000 0.742 318 E HN 0.521 nan 8.360 nan 0.000 0.460 319 A N 1.128 124.057 122.820 0.182 0.000 1.884 319 A HA -0.295 4.033 4.320 0.013 0.000 0.219 319 A C 2.202 180.010 177.584 0.374 0.000 1.197 319 A CA 2.348 54.525 52.037 0.233 0.000 0.637 319 A CB -0.690 18.421 19.000 0.185 0.000 0.827 319 A HN 0.211 nan 8.150 nan 0.000 0.450 320 M N -1.575 118.219 119.600 0.323 0.000 2.213 320 M HA -0.125 4.363 4.480 0.013 0.000 0.263 320 M C 1.845 178.390 176.300 0.408 0.000 1.062 320 M CA 1.745 57.309 55.300 0.439 0.000 1.105 320 M CB -0.280 32.509 32.600 0.315 0.000 1.385 320 M HN 0.423 nan 8.290 nan 0.000 0.417 321 E N 0.057 120.438 120.200 0.302 0.000 2.476 321 E HA -0.037 4.321 4.350 0.013 0.000 0.191 321 E C 0.340 177.100 176.600 0.265 0.000 1.064 321 E CA 0.059 56.623 56.400 0.272 0.000 0.866 321 E CB -0.137 29.677 29.700 0.191 0.000 0.952 321 E HN 0.256 nan 8.360 nan 0.000 0.492 322 H N -0.373 118.766 119.070 0.115 0.000 2.551 322 H HA 0.133 4.696 4.556 0.013 0.000 0.358 322 H C -1.862 173.204 175.328 -0.436 0.000 1.151 322 H CA -1.977 54.021 56.048 -0.082 0.000 1.374 322 H CB 1.366 31.089 29.762 -0.065 0.000 1.473 322 H HN -0.118 nan 8.280 nan 0.000 0.574 323 P HA -0.216 nan 4.420 nan 0.000 0.213 323 P C 1.144 178.091 177.300 -0.588 0.000 1.170 323 P CA 1.648 63.938 63.100 -1.351 0.000 0.902 323 P CB -0.328 30.891 31.700 -0.801 0.000 0.789 324 Y N -0.869 119.340 120.300 -0.152 0.000 2.215 324 Y HA -0.254 4.303 4.550 0.012 0.000 0.282 324 Y C 1.604 177.174 175.900 -0.551 0.000 1.207 324 Y CA 1.615 59.422 58.100 -0.488 0.000 1.196 324 Y CB -0.907 36.991 38.460 -0.937 0.000 0.969 324 Y HN -0.107 nan 8.280 nan 0.000 0.528 325 F N -2.562 117.286 119.950 -0.170 0.000 2.765 325 F HA 0.041 4.574 4.527 0.011 0.000 0.302 325 F C 1.478 177.178 175.800 -0.167 0.000 1.111 325 F CA -0.574 57.276 58.000 -0.249 0.000 1.359 325 F CB -0.868 37.979 39.000 -0.255 0.000 1.097 325 F HN 0.019 nan 8.300 nan 0.000 0.577 326 Y N 0.654 120.930 120.300 -0.040 0.000 2.151 326 Y HA -0.139 4.417 4.550 0.010 0.000 0.284 326 Y C -0.397 175.464 175.900 -0.065 0.000 1.166 326 Y CA 0.403 58.470 58.100 -0.054 0.000 1.163 326 Y CB -2.514 35.923 38.460 -0.039 0.000 0.974 326 Y HN 0.050 nan 8.280 nan 0.000 0.511 327 P HA -0.119 nan 4.420 nan 0.000 0.229 327 P C -0.440 176.941 177.300 0.134 0.000 1.147 327 P CA 1.164 64.317 63.100 0.088 0.000 0.766 327 P CB -0.180 31.550 31.700 0.050 0.000 0.775 328 V N -0.133 119.808 119.914 0.045 0.000 2.325 328 V HA 0.104 4.232 4.120 0.013 0.000 0.280 328 V C 0.864 176.934 176.094 -0.040 0.000 1.016 328 V CA -0.540 61.761 62.300 0.003 0.000 0.818 328 V CB 1.817 33.523 31.823 -0.195 0.000 1.019 328 V HN -0.267 nan 8.190 nan 0.000 0.434 329 V N 6.643 126.570 119.914 0.021 0.000 3.515 329 V HA 0.056 4.184 4.120 0.013 0.000 0.298 329 V C 1.267 177.378 176.094 0.028 0.000 1.206 329 V CA -0.395 61.911 62.300 0.010 0.000 1.253 329 V CB -1.438 30.394 31.823 0.015 0.000 1.035 329 V HN 1.028 nan 8.190 nan 0.000 0.428 330 K N 2.012 122.424 120.400 0.019 0.000 4.989 330 K HA -0.251 4.077 4.320 0.013 0.000 0.313 330 K C 0.112 176.764 176.600 0.087 0.000 0.687 330 K CA 1.645 57.990 56.287 0.097 0.000 0.840 330 K CB -1.915 30.715 32.500 0.218 0.000 2.050 330 K HN 1.007 nan 8.250 nan 0.000 0.358 331 E N 1.892 122.143 120.200 0.084 0.000 3.484 331 E HA -0.264 4.094 4.350 0.013 0.000 0.226 331 E C 0.808 177.439 176.600 0.053 0.000 0.976 331 E CA 1.128 57.569 56.400 0.068 0.000 0.922 331 E CB -0.211 29.536 29.700 0.078 0.000 0.897 331 E HN 0.879 nan 8.360 nan 0.000 0.572 332 Q N 1.234 121.060 119.800 0.044 0.000 1.246 332 Q HA -0.048 4.300 4.340 0.013 0.000 0.129 332 Q C -0.718 175.299 176.000 0.029 0.000 0.630 332 Q CA 0.160 55.984 55.803 0.035 0.000 0.603 332 Q CB -0.359 28.403 28.738 0.041 0.000 1.069 332 Q HN 0.340 nan 8.270 nan 0.000 0.324 333 S N 2.360 118.077 115.700 0.027 0.000 4.273 333 S HA -0.141 4.338 4.470 0.013 0.000 0.512 333 S C -0.304 174.304 174.600 0.014 0.000 1.063 333 S CA 1.035 59.245 58.200 0.018 0.000 0.904 333 S CB 0.034 63.242 63.200 0.013 0.000 0.778 333 S HN 0.447 nan 8.310 nan 0.000 0.467 334 Q N 0.000 119.807 119.800 0.012 0.000 2.315 334 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 334 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 334 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 334 Q HN 0.000 nan 8.270 nan 0.000 0.481