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 2po6_1_E DATA FIRST_RESID 6 DATA SEQUENCE RLFPLRCLQI SSFANSSWTR TDGLAWLGEL QTHSWSNDSD TVRSLKPWSQ DATA SEQUENCE GTFSDQQWET LQHIFRVYRS SFTRDVKEFA KMLRLSYPLE LQVSAGcEVH DATA SEQUENCE PGNASNNFFH VAFQGKDILS FQGTSWEPTQ EAPLWVNLAI QVLNQDKWTR DATA SEQUENCE ETVQWLLNGT cPQFVSGLLE SGKSELKKQV KPKAWLSRGP SPGPGRLLLV DATA SEQUENCE cHVSGFYPKP VWVKWMRGEQ EQQGTQPGDI LPNADETWYL RATLDVVAGE DATA SEQUENCE AAGLScRVKH SSLEGQDIVL YW 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.235 176.300 -0.109 0.000 0.893 6 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 6 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 7 L N 1.950 123.005 121.223 -0.279 0.000 2.464 7 L HA 0.422 4.760 4.340 -0.004 0.000 0.224 7 L C 0.170 176.876 176.870 -0.273 0.000 1.219 7 L CA 0.614 55.255 54.840 -0.331 0.000 0.831 7 L CB 0.054 41.757 42.059 -0.594 0.000 1.284 7 L HN 0.358 nan 8.230 nan 0.000 0.522 8 F N 0.378 120.366 119.950 0.063 0.000 2.458 8 F HA 0.502 5.027 4.527 -0.003 0.000 0.336 8 F C -2.053 173.808 175.800 0.101 0.000 1.114 8 F CA -2.261 55.792 58.000 0.088 0.000 0.987 8 F CB 0.694 39.755 39.000 0.103 0.000 1.130 8 F HN 0.230 nan 8.300 nan 0.000 0.458 9 P HA 0.308 nan 4.420 nan 0.000 0.288 9 P C -1.101 176.378 177.300 0.298 0.000 1.267 9 P CA -0.488 62.764 63.100 0.253 0.000 0.815 9 P CB 1.851 33.684 31.700 0.222 0.000 0.989 10 L N 4.125 125.510 121.223 0.271 0.000 2.276 10 L HA 0.405 4.743 4.340 -0.004 0.000 0.286 10 L C 0.078 177.127 176.870 0.299 0.000 1.061 10 L CA -0.031 54.968 54.840 0.265 0.000 0.807 10 L CB 0.354 42.529 42.059 0.194 0.000 1.177 10 L HN 0.281 nan 8.230 nan 0.000 0.429 11 R N 4.434 125.144 120.500 0.350 0.000 2.409 11 R HA 0.470 4.808 4.340 -0.004 0.000 0.313 11 R C -1.384 175.098 176.300 0.303 0.000 0.953 11 R CA -0.629 55.702 56.100 0.385 0.000 0.849 11 R CB 1.175 31.735 30.300 0.433 0.000 1.171 11 R HN 0.602 nan 8.270 nan 0.000 0.458 12 C N 5.044 124.438 119.300 0.156 0.000 2.223 12 C HA 0.451 4.909 4.460 -0.004 0.000 0.324 12 C C -0.268 174.776 174.990 0.090 0.000 1.196 12 C CA -0.965 58.101 59.018 0.080 0.000 1.628 12 C CB -0.614 27.104 27.740 -0.037 0.000 2.229 12 C HN 0.549 nan 8.230 nan 0.000 0.486 13 L N 3.233 124.552 121.223 0.159 0.000 2.334 13 L HA 0.620 4.958 4.340 -0.004 0.000 0.275 13 L C 0.026 176.975 176.870 0.131 0.000 1.036 13 L CA 0.289 55.231 54.840 0.170 0.000 0.807 13 L CB 1.118 43.336 42.059 0.265 0.000 1.231 13 L HN 0.710 nan 8.230 nan 0.000 0.438 14 Q N 2.977 122.842 119.800 0.109 0.000 2.285 14 Q HA 0.586 4.924 4.340 -0.004 0.000 0.269 14 Q C -1.758 174.287 176.000 0.075 0.000 1.030 14 Q CA -0.484 55.369 55.803 0.083 0.000 0.788 14 Q CB 1.700 30.483 28.738 0.075 0.000 1.266 14 Q HN 0.610 nan 8.270 nan 0.000 0.438 15 I N 2.668 123.264 120.570 0.043 0.000 2.359 15 I HA 0.314 4.482 4.170 -0.004 0.000 0.284 15 I C -0.469 175.663 176.117 0.025 0.000 1.018 15 I CA -0.328 61.008 61.300 0.060 0.000 1.173 15 I CB 1.911 39.946 38.000 0.059 0.000 1.326 15 I HN 0.429 nan 8.210 nan 0.000 0.462 16 S N 3.801 119.569 115.700 0.113 0.000 2.451 16 S HA 0.561 5.029 4.470 -0.004 0.000 0.301 16 S C -0.371 174.348 174.600 0.200 0.000 1.116 16 S CA -0.505 57.776 58.200 0.135 0.000 1.093 16 S CB 1.609 65.053 63.200 0.405 0.000 1.017 16 S HN 0.599 nan 8.310 nan 0.000 0.482 17 S N 2.419 118.096 115.700 -0.038 0.000 2.557 17 S HA 0.730 5.198 4.470 -0.004 0.000 0.291 17 S C -1.715 172.818 174.600 -0.112 0.000 1.116 17 S CA -0.569 57.677 58.200 0.077 0.000 0.992 17 S CB 0.228 63.477 63.200 0.081 0.000 1.028 17 S HN 0.486 nan 8.310 nan 0.000 0.484 18 F N 3.404 123.489 119.950 0.225 0.000 2.552 18 F HA 0.486 5.011 4.527 -0.004 0.000 0.369 18 F C 0.974 176.958 175.800 0.307 0.000 1.112 18 F CA -0.764 57.413 58.000 0.295 0.000 1.129 18 F CB 0.968 40.173 39.000 0.341 0.000 1.360 18 F HN 0.732 nan 8.300 nan 0.000 0.473 19 A N 2.439 125.497 122.820 0.396 0.000 1.930 19 A HA -0.013 4.304 4.320 -0.004 0.000 0.217 19 A C 0.801 178.521 177.584 0.228 0.000 1.175 19 A CA 1.877 54.061 52.037 0.244 0.000 0.627 19 A CB -0.475 18.571 19.000 0.078 0.000 0.815 19 A HN 0.758 nan 8.150 nan 0.000 0.443 20 N N -3.698 115.144 118.700 0.237 0.000 3.364 20 N HA 0.203 4.941 4.740 -0.004 0.000 0.294 20 N C 0.364 175.721 175.510 -0.254 0.000 1.562 20 N CA 0.145 53.206 53.050 0.020 0.000 0.862 20 N CB 0.164 38.626 38.487 -0.042 0.000 1.691 20 N HN 0.022 nan 8.380 nan 0.000 0.572 21 S N -1.269 113.983 115.700 -0.746 0.000 2.474 21 S HA -0.105 4.363 4.470 -0.004 0.000 0.235 21 S C 0.848 175.352 174.600 -0.162 0.000 0.997 21 S CA 1.364 59.118 58.200 -0.743 0.000 0.949 21 S CB -0.897 61.914 63.200 -0.649 0.000 0.766 21 S HN 0.726 nan 8.310 nan 0.000 0.517 22 S N -1.540 114.130 115.700 -0.051 0.000 2.559 22 S HA 0.293 4.761 4.470 -0.004 0.000 0.226 22 S C -0.209 174.482 174.600 0.151 0.000 1.000 22 S CA -0.780 57.446 58.200 0.044 0.000 0.948 22 S CB -0.193 63.027 63.200 0.034 0.000 0.870 22 S HN 0.680 nan 8.310 nan 0.000 0.497 23 W N 2.282 123.567 121.300 -0.026 0.000 2.647 23 W HA 0.597 5.255 4.660 -0.004 0.000 0.328 23 W C -1.891 174.596 176.519 -0.054 0.000 1.018 23 W CA -0.235 57.090 57.345 -0.032 0.000 1.245 23 W CB 1.720 31.164 29.460 -0.026 0.000 1.356 23 W HN -0.073 nan 8.180 nan 0.000 0.443 24 T N 6.185 120.540 114.554 -0.332 0.000 2.912 24 T HA 0.505 4.853 4.350 -0.004 0.000 0.299 24 T C -0.857 173.538 174.700 -0.508 0.000 1.052 24 T CA -0.631 61.212 62.100 -0.428 0.000 0.996 24 T CB 2.321 70.887 68.868 -0.503 0.000 1.070 24 T HN 0.270 nan 8.240 nan 0.000 0.465 25 R N 2.049 122.306 120.500 -0.405 0.000 2.502 25 R HA 0.508 4.846 4.340 -0.004 0.000 0.298 25 R C -0.969 175.157 176.300 -0.288 0.000 1.018 25 R CA -0.489 55.421 56.100 -0.316 0.000 0.899 25 R CB 1.660 31.858 30.300 -0.171 0.000 1.181 25 R HN 0.783 nan 8.270 nan 0.000 0.444 26 T N 0.728 115.087 114.554 -0.324 0.000 2.791 26 T HA 0.468 4.816 4.350 -0.004 0.000 0.288 26 T C -0.838 173.593 174.700 -0.447 0.000 0.999 26 T CA -0.699 61.204 62.100 -0.329 0.000 0.952 26 T CB 1.163 69.841 68.868 -0.317 0.000 0.938 26 T HN 0.398 nan 8.240 nan 0.000 0.444 27 D N 2.236 122.446 120.400 -0.318 0.000 2.481 27 D HA 0.731 5.369 4.640 -0.004 0.000 0.244 27 D C 0.052 176.255 176.300 -0.163 0.000 1.057 27 D CA -0.204 53.616 54.000 -0.301 0.000 0.848 27 D CB 1.913 42.619 40.800 -0.157 0.000 1.388 27 D HN 0.868 nan 8.370 nan 0.000 0.475 28 G N 0.074 108.836 108.800 -0.065 0.000 2.658 28 G HA2 0.814 4.772 3.960 -0.004 0.000 0.292 28 G HA3 0.814 4.772 3.960 -0.004 0.000 0.292 28 G C -1.191 173.795 174.900 0.143 0.000 1.320 28 G CA -0.817 44.371 45.100 0.147 0.000 0.933 28 G HN 0.556 nan 8.290 nan 0.000 0.476 29 L N -2.996 118.288 121.223 0.101 0.000 2.801 29 L HA 0.992 5.330 4.340 -0.004 0.000 0.264 29 L C -0.948 175.910 176.870 -0.020 0.000 1.086 29 L CA -1.463 53.374 54.840 -0.004 0.000 0.920 29 L CB 1.746 43.741 42.059 -0.108 0.000 1.529 29 L HN 1.108 nan 8.230 nan 0.000 0.399 30 A N -0.019 122.716 122.820 -0.142 0.000 2.408 30 A HA 0.754 5.072 4.320 -0.004 0.000 0.295 30 A C -2.236 175.263 177.584 -0.142 0.000 1.040 30 A CA -0.240 51.792 52.037 -0.010 0.000 0.707 30 A CB 0.818 19.901 19.000 0.138 0.000 1.235 30 A HN 0.656 nan 8.150 nan 0.000 0.418 31 W N 1.557 122.945 121.300 0.146 0.000 2.573 31 W HA 0.609 5.267 4.660 -0.003 0.000 0.326 31 W C -0.332 176.295 176.519 0.180 0.000 1.049 31 W CA -0.586 56.849 57.345 0.150 0.000 1.220 31 W CB 1.817 31.370 29.460 0.155 0.000 1.373 31 W HN 0.520 nan 8.180 nan 0.000 0.507 32 L N 4.646 126.102 121.223 0.389 0.000 2.321 32 L HA 0.658 4.996 4.340 -0.004 0.000 0.272 32 L C 0.795 177.910 176.870 0.408 0.000 1.050 32 L CA 0.815 55.858 54.840 0.338 0.000 0.893 32 L CB -0.087 42.119 42.059 0.245 0.000 1.272 32 L HN 0.801 nan 8.230 nan 0.000 0.435 33 G N 2.990 112.063 108.800 0.454 0.000 2.620 33 G HA2 -0.424 3.533 3.960 -0.004 0.000 0.315 33 G HA3 -0.424 3.533 3.960 -0.004 0.000 0.315 33 G C 0.883 176.020 174.900 0.394 0.000 1.179 33 G CA 0.705 46.084 45.100 0.464 0.000 0.971 33 G HN 0.613 nan 8.290 nan 0.000 0.544 34 E N 0.125 120.579 120.200 0.423 0.000 2.112 34 E HA 0.154 4.502 4.350 -0.004 0.000 0.190 34 E C 1.290 178.202 176.600 0.520 0.000 0.979 34 E CA 0.144 56.769 56.400 0.375 0.000 0.814 34 E CB -0.079 29.803 29.700 0.303 0.000 0.762 34 E HN 0.477 nan 8.360 nan 0.000 0.460 35 L N 1.345 122.852 121.223 0.474 0.000 2.421 35 L HA 0.213 4.551 4.340 -0.004 0.000 0.263 35 L C 0.366 177.451 176.870 0.358 0.000 1.122 35 L CA -0.248 54.838 54.840 0.410 0.000 0.804 35 L CB 1.137 43.401 42.059 0.342 0.000 1.150 35 L HN 0.061 nan 8.230 nan 0.000 0.457 36 Q N 0.397 120.199 119.800 0.003 0.000 2.368 36 Q HA 0.151 4.488 4.340 -0.004 0.000 0.256 36 Q C 0.429 176.191 176.000 -0.397 0.000 0.980 36 Q CA -0.320 55.179 55.803 -0.507 0.000 0.887 36 Q CB 1.281 29.471 28.738 -0.912 0.000 1.221 36 Q HN 0.829 nan 8.270 nan 0.000 0.458 37 T N 0.192 114.513 114.554 -0.388 0.000 3.010 37 T HA 0.092 4.440 4.350 -0.004 0.000 0.252 37 T C 0.128 174.354 174.700 -0.791 0.000 1.047 37 T CA 0.590 62.321 62.100 -0.614 0.000 1.140 37 T CB 0.018 68.550 68.868 -0.560 0.000 0.885 37 T HN 0.622 nan 8.240 nan 0.000 0.464 38 H N 0.244 119.167 119.070 -0.245 0.000 2.690 38 H HA 0.752 5.306 4.556 -0.004 0.000 0.368 38 H C -1.072 174.154 175.328 -0.171 0.000 1.150 38 H CA -0.665 55.283 56.048 -0.166 0.000 1.174 38 H CB 2.112 31.824 29.762 -0.084 0.000 1.684 38 H HN 0.213 nan 8.280 nan 0.000 0.538 39 S N 1.600 117.317 115.700 0.027 0.000 2.538 39 S HA 0.486 4.954 4.470 -0.004 0.000 0.288 39 S C -2.019 172.668 174.600 0.146 0.000 1.108 39 S CA -0.664 57.550 58.200 0.024 0.000 0.971 39 S CB 0.764 63.947 63.200 -0.029 0.000 1.041 39 S HN 0.555 nan 8.310 nan 0.000 0.483 40 W N 3.918 125.163 121.300 -0.093 0.000 2.756 40 W HA 0.667 5.325 4.660 -0.004 0.000 0.333 40 W C -1.124 175.348 176.519 -0.078 0.000 1.025 40 W CA -0.691 56.593 57.345 -0.103 0.000 1.246 40 W CB 1.461 30.817 29.460 -0.174 0.000 1.358 40 W HN 0.586 nan 8.180 nan 0.000 0.444 41 S N 3.985 119.671 115.700 -0.024 0.000 2.578 41 S HA 0.161 4.628 4.470 -0.004 0.000 0.301 41 S C 1.039 175.452 174.600 -0.311 0.000 1.091 41 S CA -0.708 57.390 58.200 -0.171 0.000 1.032 41 S CB 2.003 65.166 63.200 -0.061 0.000 1.064 41 S HN 0.646 nan 8.310 nan 0.000 0.508 42 N N 1.258 119.773 118.700 -0.307 0.000 2.166 42 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 42 N C 0.013 175.393 175.510 -0.217 0.000 1.019 42 N CA 1.260 54.114 53.050 -0.326 0.000 0.856 42 N CB 0.071 38.385 38.487 -0.289 0.000 0.993 42 N HN 0.573 nan 8.380 nan 0.000 0.426 43 D N -0.334 119.977 120.400 -0.148 0.000 2.398 43 D HA 0.026 4.663 4.640 -0.004 0.000 0.210 43 D C 0.056 176.331 176.300 -0.042 0.000 1.094 43 D CA 0.001 53.944 54.000 -0.096 0.000 0.839 43 D CB 0.615 41.359 40.800 -0.093 0.000 0.963 43 D HN 0.030 nan 8.370 nan 0.000 0.506 44 S N 0.713 116.400 115.700 -0.023 0.000 2.580 44 S HA 0.037 4.504 4.470 -0.004 0.000 0.274 44 S C 0.689 175.344 174.600 0.091 0.000 1.329 44 S CA -0.288 57.939 58.200 0.045 0.000 1.036 44 S CB 1.219 64.472 63.200 0.089 0.000 0.919 44 S HN -0.065 nan 8.310 nan 0.000 0.515 45 D N 1.787 122.245 120.400 0.097 0.000 2.340 45 D HA 0.173 4.811 4.640 -0.004 0.000 0.217 45 D C 0.187 176.571 176.300 0.140 0.000 1.081 45 D CA 0.447 54.514 54.000 0.111 0.000 0.842 45 D CB 0.586 41.428 40.800 0.070 0.000 0.934 45 D HN 0.517 nan 8.370 nan 0.000 0.511 46 T N -0.974 113.683 114.554 0.171 0.000 2.840 46 T HA 0.261 4.609 4.350 -0.004 0.000 0.317 46 T C -1.261 173.494 174.700 0.093 0.000 1.401 46 T CA -0.582 61.574 62.100 0.092 0.000 1.028 46 T CB 1.521 70.424 68.868 0.058 0.000 1.317 46 T HN -0.306 nan 8.240 nan 0.000 0.495 47 V N 4.048 123.875 119.914 -0.146 0.000 2.530 47 V HA 0.472 4.590 4.120 -0.004 0.000 0.282 47 V C 0.789 176.942 176.094 0.098 0.000 1.048 47 V CA -0.434 61.759 62.300 -0.178 0.000 0.997 47 V CB 0.919 32.422 31.823 -0.533 0.000 0.987 47 V HN 0.785 nan 8.190 nan 0.000 0.477 48 R N 2.914 123.497 120.500 0.138 0.000 2.349 48 R HA 0.400 4.738 4.340 -0.004 0.000 0.299 48 R C -0.251 176.143 176.300 0.157 0.000 1.027 48 R CA -0.207 55.977 56.100 0.139 0.000 0.958 48 R CB 0.953 31.298 30.300 0.075 0.000 1.047 48 R HN 0.764 nan 8.270 nan 0.000 0.468 49 S N 4.931 120.703 115.700 0.120 0.000 2.430 49 S HA 0.193 4.660 4.470 -0.004 0.000 0.289 49 S C 1.083 175.562 174.600 -0.201 0.000 1.143 49 S CA -0.592 57.577 58.200 -0.050 0.000 1.067 49 S CB 1.013 64.167 63.200 -0.077 0.000 0.964 49 S HN 0.599 nan 8.310 nan 0.000 0.485 50 L N 1.910 122.921 121.223 -0.353 0.000 2.202 50 L HA 0.168 4.505 4.340 -0.004 0.000 0.205 50 L C 0.805 177.453 176.870 -0.370 0.000 1.083 50 L CA 0.730 55.381 54.840 -0.315 0.000 0.790 50 L CB -0.041 41.824 42.059 -0.322 0.000 0.942 50 L HN 0.334 nan 8.230 nan 0.000 0.452 51 K N 0.249 120.297 120.400 -0.585 0.000 2.156 51 K HA 0.296 4.614 4.320 -0.004 0.000 0.250 51 K C -1.859 174.396 176.600 -0.574 0.000 0.955 51 K CA -2.225 53.654 56.287 -0.679 0.000 0.855 51 K CB 0.996 32.707 32.500 -1.315 0.000 1.101 51 K HN -0.296 nan 8.250 nan 0.000 0.434 52 P HA -0.107 nan 4.420 nan 0.000 0.229 52 P C 0.364 177.615 177.300 -0.082 0.000 1.150 52 P CA 1.135 64.146 63.100 -0.150 0.000 0.765 52 P CB 0.046 31.735 31.700 -0.018 0.000 0.783 53 W N -2.239 118.972 121.300 -0.149 0.000 2.862 53 W HA 0.373 5.031 4.660 -0.004 0.000 0.376 53 W C 0.649 177.026 176.519 -0.236 0.000 1.028 53 W CA -0.251 56.991 57.345 -0.173 0.000 1.757 53 W CB -1.258 28.106 29.460 -0.160 0.000 1.128 53 W HN -0.207 nan 8.180 nan 0.000 0.566 54 S N 1.624 116.959 115.700 -0.608 0.000 2.400 54 S HA -0.302 4.166 4.470 -0.004 0.000 0.232 54 S C 1.734 176.139 174.600 -0.325 0.000 1.025 54 S CA 1.904 59.709 58.200 -0.658 0.000 0.993 54 S CB -0.309 62.392 63.200 -0.832 0.000 0.808 54 S HN 0.378 nan 8.310 nan 0.000 0.478 55 Q N 0.306 119.914 119.800 -0.320 0.000 2.436 55 Q HA 0.128 4.466 4.340 -0.004 0.000 0.209 55 Q C 1.488 177.311 176.000 -0.295 0.000 0.965 55 Q CA 0.559 56.137 55.803 -0.374 0.000 0.910 55 Q CB -0.216 28.306 28.738 -0.359 0.000 0.980 55 Q HN 0.559 nan 8.270 nan 0.000 0.491 56 G N -0.435 108.204 108.800 -0.269 0.000 2.595 56 G HA2 -0.421 3.537 3.960 -0.004 0.000 0.297 56 G HA3 -0.421 3.537 3.960 -0.004 0.000 0.297 56 G C 0.787 175.621 174.900 -0.110 0.000 1.181 56 G CA 0.726 45.656 45.100 -0.283 0.000 0.963 56 G HN 0.380 nan 8.290 nan 0.000 0.541 57 T N 0.705 115.230 114.554 -0.049 0.000 3.087 57 T HA 0.405 4.753 4.350 -0.004 0.000 0.237 57 T C 0.814 175.663 174.700 0.247 0.000 0.990 57 T CA 0.514 62.675 62.100 0.101 0.000 1.160 57 T CB -0.051 68.894 68.868 0.129 0.000 0.923 57 T HN 0.385 nan 8.240 nan 0.000 0.442 58 F N 4.345 124.341 119.950 0.076 0.000 2.216 58 F HA -0.097 4.428 4.527 -0.004 0.000 0.442 58 F C 1.352 177.235 175.800 0.139 0.000 0.870 58 F CA -0.615 57.488 58.000 0.173 0.000 1.084 58 F CB -0.645 38.568 39.000 0.356 0.000 0.839 58 F HN 0.092 nan 8.300 nan 0.000 0.524 59 S N 2.502 118.326 115.700 0.206 0.000 2.580 59 S HA 0.114 4.582 4.470 -0.004 0.000 0.274 59 S C 1.072 175.802 174.600 0.217 0.000 1.329 59 S CA -0.824 57.469 58.200 0.155 0.000 1.036 59 S CB 1.129 64.377 63.200 0.080 0.000 0.919 59 S HN 0.574 nan 8.310 nan 0.000 0.515 60 D N 1.624 122.140 120.400 0.193 0.000 2.218 60 D HA -0.209 4.428 4.640 -0.004 0.000 0.194 60 D C 2.260 178.696 176.300 0.226 0.000 1.007 60 D CA 1.951 56.095 54.000 0.239 0.000 0.879 60 D CB -0.152 40.746 40.800 0.162 0.000 0.918 60 D HN 0.846 nan 8.370 nan 0.000 0.449 61 Q N 0.499 120.384 119.800 0.142 0.000 2.083 61 Q HA -0.135 4.203 4.340 -0.004 0.000 0.198 61 Q C 1.965 178.017 176.000 0.087 0.000 0.969 61 Q CA 0.944 56.800 55.803 0.090 0.000 0.838 61 Q CB -0.653 28.113 28.738 0.046 0.000 0.900 61 Q HN 0.395 nan 8.270 nan 0.000 0.436 62 Q N -0.230 119.625 119.800 0.091 0.000 2.167 62 Q HA -0.077 4.261 4.340 -0.004 0.000 0.202 62 Q C 1.768 177.911 176.000 0.238 0.000 0.970 62 Q CA 1.171 56.992 55.803 0.031 0.000 0.855 62 Q CB -0.187 28.420 28.738 -0.218 0.000 0.911 62 Q HN 0.561 nan 8.270 nan 0.000 0.438 63 W N 0.947 122.343 121.300 0.159 0.000 2.476 63 W HA -0.101 4.557 4.660 -0.004 0.000 0.281 63 W C 1.292 177.873 176.519 0.103 0.000 1.230 63 W CA 0.616 58.082 57.345 0.202 0.000 1.287 63 W CB 0.403 29.999 29.460 0.225 0.000 1.108 63 W HN 0.106 nan 8.180 nan 0.000 0.567 64 E N 0.132 120.362 120.200 0.049 0.000 2.152 64 E HA -0.126 4.222 4.350 -0.004 0.000 0.192 64 E C 2.013 178.568 176.600 -0.076 0.000 0.983 64 E CA 1.661 58.018 56.400 -0.072 0.000 0.818 64 E CB -0.512 29.195 29.700 0.012 0.000 0.758 64 E HN 0.186 nan 8.360 nan 0.000 0.467 65 T N 1.643 116.180 114.554 -0.028 0.000 2.665 65 T HA -0.192 4.155 4.350 -0.004 0.000 0.268 65 T C 1.843 176.498 174.700 -0.074 0.000 1.035 65 T CA 1.059 63.146 62.100 -0.021 0.000 1.151 65 T CB -0.219 68.655 68.868 0.009 0.000 0.862 65 T HN 0.038 nan 8.240 nan 0.000 0.438 66 L N 0.619 121.744 121.223 -0.164 0.000 2.179 66 L HA 0.125 4.463 4.340 -0.004 0.000 0.208 66 L C 2.493 179.049 176.870 -0.523 0.000 1.096 66 L CA 1.380 55.997 54.840 -0.372 0.000 0.779 66 L CB -0.735 41.136 42.059 -0.313 0.000 0.922 66 L HN 0.096 nan 8.230 nan 0.000 0.443 67 Q N -1.121 118.380 119.800 -0.498 0.000 2.084 67 Q HA -0.256 4.081 4.340 -0.004 0.000 0.202 67 Q C 2.325 178.228 176.000 -0.160 0.000 0.978 67 Q CA 1.906 57.464 55.803 -0.408 0.000 0.844 67 Q CB -0.365 28.124 28.738 -0.414 0.000 0.898 67 Q HN 0.633 nan 8.270 nan 0.000 0.426 68 H N -0.436 118.524 119.070 -0.183 0.000 2.326 68 H HA -0.062 4.491 4.556 -0.004 0.000 0.301 68 H C 1.999 177.288 175.328 -0.065 0.000 1.081 68 H CA 1.636 57.634 56.048 -0.085 0.000 1.334 68 H CB -0.071 29.655 29.762 -0.059 0.000 1.385 68 H HN 0.322 nan 8.280 nan 0.000 0.504 69 I N 0.329 120.783 120.570 -0.193 0.000 2.145 69 I HA -0.351 3.817 4.170 -0.004 0.000 0.244 69 I C 2.388 178.374 176.117 -0.218 0.000 1.075 69 I CA 1.554 62.715 61.300 -0.233 0.000 1.332 69 I CB -0.581 37.240 38.000 -0.298 0.000 1.033 69 I HN 0.175 nan 8.210 nan 0.000 0.410 70 F N 0.418 120.249 119.950 -0.199 0.000 2.069 70 F HA -0.241 4.284 4.527 -0.004 0.000 0.298 70 F C 2.858 178.690 175.800 0.053 0.000 1.113 70 F CA 1.215 59.092 58.000 -0.205 0.000 1.214 70 F CB -0.463 38.132 39.000 -0.674 0.000 0.978 70 F HN -0.130 nan 8.300 nan 0.000 0.474 71 R N 0.244 120.837 120.500 0.154 0.000 2.113 71 R HA -0.194 4.144 4.340 -0.004 0.000 0.244 71 R C 2.095 178.462 176.300 0.112 0.000 1.142 71 R CA 1.841 58.036 56.100 0.158 0.000 0.953 71 R CB -0.746 29.579 30.300 0.041 0.000 0.860 71 R HN 0.159 nan 8.270 nan 0.000 0.438 72 V N -0.067 119.823 119.914 -0.039 0.000 2.295 72 V HA -0.280 3.837 4.120 -0.004 0.000 0.246 72 V C 1.904 178.099 176.094 0.167 0.000 1.049 72 V CA 1.935 64.232 62.300 -0.006 0.000 1.024 72 V CB -0.703 31.055 31.823 -0.108 0.000 0.648 72 V HN 0.374 nan 8.190 nan 0.000 0.447 73 Y N 1.553 121.936 120.300 0.138 0.000 2.053 73 Y HA -0.343 4.205 4.550 -0.004 0.000 0.277 73 Y C 2.815 178.912 175.900 0.328 0.000 1.159 73 Y CA 2.585 60.838 58.100 0.256 0.000 1.125 73 Y CB -0.420 38.205 38.460 0.274 0.000 0.969 73 Y HN 0.101 nan 8.280 nan 0.000 0.492 74 R N -0.193 120.523 120.500 0.361 0.000 2.094 74 R HA -0.219 4.118 4.340 -0.004 0.000 0.239 74 R C 2.672 179.040 176.300 0.112 0.000 1.137 74 R CA 2.010 58.227 56.100 0.196 0.000 0.943 74 R CB -0.957 29.535 30.300 0.320 0.000 0.850 74 R HN 0.429 nan 8.270 nan 0.000 0.433 75 S N -0.409 115.366 115.700 0.123 0.000 2.359 75 S HA -0.153 4.315 4.470 -0.004 0.000 0.223 75 S C 1.952 176.596 174.600 0.073 0.000 1.039 75 S CA 1.943 60.190 58.200 0.078 0.000 1.042 75 S CB -0.243 62.996 63.200 0.065 0.000 0.915 75 S HN 0.542 nan 8.310 nan 0.000 0.439 76 S N 0.625 116.372 115.700 0.079 0.000 2.357 76 S HA -0.008 4.460 4.470 -0.004 0.000 0.221 76 S C 1.486 176.121 174.600 0.057 0.000 1.031 76 S CA 1.164 59.400 58.200 0.060 0.000 0.982 76 S CB -0.666 62.584 63.200 0.083 0.000 0.853 76 S HN 0.638 nan 8.310 nan 0.000 0.458 77 F N 3.311 123.184 119.950 -0.127 0.000 2.065 77 F HA -0.272 4.253 4.527 -0.004 0.000 0.298 77 F C 2.648 178.450 175.800 0.004 0.000 1.112 77 F CA 2.102 60.012 58.000 -0.149 0.000 1.212 77 F CB -1.167 37.558 39.000 -0.458 0.000 0.975 77 F HN 0.322 nan 8.300 nan 0.000 0.476 78 T N -1.010 113.719 114.554 0.292 0.000 2.652 78 T HA -0.295 4.053 4.350 -0.004 0.000 0.267 78 T C 2.206 176.997 174.700 0.152 0.000 1.039 78 T CA 1.566 63.862 62.100 0.327 0.000 1.153 78 T CB -0.857 68.157 68.868 0.244 0.000 0.863 78 T HN 0.417 nan 8.240 nan 0.000 0.428 79 R N 1.383 121.920 120.500 0.062 0.000 2.091 79 R HA -0.163 4.175 4.340 -0.004 0.000 0.238 79 R C 1.933 178.173 176.300 -0.099 0.000 1.136 79 R CA 2.159 58.258 56.100 -0.001 0.000 0.959 79 R CB -0.534 29.759 30.300 -0.013 0.000 0.856 79 R HN 0.393 nan 8.270 nan 0.000 0.437 80 D N -0.469 119.828 120.400 -0.172 0.000 2.178 80 D HA -0.099 4.538 4.640 -0.004 0.000 0.202 80 D C 1.830 177.904 176.300 -0.377 0.000 0.974 80 D CA 0.896 54.702 54.000 -0.324 0.000 0.841 80 D CB 0.103 40.722 40.800 -0.301 0.000 0.953 80 D HN 0.053 nan 8.370 nan 0.000 0.478 81 V N 0.889 120.591 119.914 -0.352 0.000 2.427 81 V HA -0.208 3.909 4.120 -0.004 0.000 0.248 81 V C 2.147 178.044 176.094 -0.329 0.000 1.051 81 V CA 1.433 63.499 62.300 -0.391 0.000 1.048 81 V CB -0.301 31.143 31.823 -0.631 0.000 0.666 81 V HN 0.223 nan 8.190 nan 0.000 0.456 82 K N -0.508 119.784 120.400 -0.180 0.000 2.097 82 K HA -0.156 4.162 4.320 -0.004 0.000 0.205 82 K C 2.199 178.756 176.600 -0.071 0.000 1.050 82 K CA 1.106 57.379 56.287 -0.023 0.000 0.938 82 K CB -0.183 32.385 32.500 0.113 0.000 0.718 82 K HN 0.367 nan 8.250 nan 0.000 0.442 83 E N 0.670 120.772 120.200 -0.163 0.000 2.051 83 E HA -0.113 4.234 4.350 -0.004 0.000 0.192 83 E C 1.883 178.360 176.600 -0.205 0.000 0.991 83 E CA 1.191 57.463 56.400 -0.214 0.000 0.799 83 E CB -0.253 29.245 29.700 -0.335 0.000 0.748 83 E HN 0.324 nan 8.360 nan 0.000 0.449 84 F N 0.741 120.570 119.950 -0.202 0.000 2.333 84 F HA -0.177 4.348 4.527 -0.004 0.000 0.300 84 F C 2.340 177.954 175.800 -0.311 0.000 1.083 84 F CA 0.407 58.263 58.000 -0.241 0.000 1.395 84 F CB -0.004 38.829 39.000 -0.278 0.000 1.056 84 F HN 0.041 nan 8.300 nan 0.000 0.529 85 A N 0.244 122.965 122.820 -0.165 0.000 1.897 85 A HA -0.161 4.157 4.320 -0.004 0.000 0.215 85 A C 2.116 179.600 177.584 -0.167 0.000 1.181 85 A CA 1.327 53.188 52.037 -0.293 0.000 0.620 85 A CB -0.364 18.358 19.000 -0.463 0.000 0.821 85 A HN 0.279 nan 8.150 nan 0.000 0.443 86 K N -1.061 119.294 120.400 -0.074 0.000 2.167 86 K HA 0.061 4.378 4.320 -0.004 0.000 0.203 86 K C 2.117 178.688 176.600 -0.048 0.000 1.052 86 K CA 1.142 57.407 56.287 -0.038 0.000 0.956 86 K CB -0.195 32.298 32.500 -0.011 0.000 0.735 86 K HN 0.586 nan 8.250 nan 0.000 0.451 87 M N 0.842 120.418 119.600 -0.040 0.000 2.099 87 M HA -0.095 4.382 4.480 -0.004 0.000 0.262 87 M C 0.984 177.269 176.300 -0.026 0.000 1.067 87 M CA 1.697 56.994 55.300 -0.005 0.000 1.124 87 M CB 0.220 32.859 32.600 0.065 0.000 1.353 87 M HN 0.034 nan 8.290 nan 0.000 0.410 88 L N 0.763 121.933 121.223 -0.089 0.000 2.848 88 L HA 0.286 4.624 4.340 -0.004 0.000 0.240 88 L C -0.152 176.542 176.870 -0.293 0.000 1.232 88 L CA -0.420 54.307 54.840 -0.188 0.000 1.031 88 L CB -0.344 41.528 42.059 -0.312 0.000 1.338 88 L HN 0.254 nan 8.230 nan 0.000 0.509 89 R N 1.191 121.578 120.500 -0.189 0.000 2.879 89 R HA -0.168 4.170 4.340 -0.004 0.000 0.241 89 R C -0.783 175.373 176.300 -0.240 0.000 0.845 89 R CA 0.563 56.565 56.100 -0.163 0.000 0.599 89 R CB -1.885 28.354 30.300 -0.102 0.000 1.213 89 R HN 0.423 nan 8.270 nan 0.000 0.510 90 L N 0.677 121.725 121.223 -0.291 0.000 2.334 90 L HA 0.383 4.721 4.340 -0.004 0.000 0.276 90 L C 0.651 177.409 176.870 -0.187 0.000 1.014 90 L CA -0.851 53.798 54.840 -0.318 0.000 0.815 90 L CB 2.153 43.910 42.059 -0.502 0.000 1.268 90 L HN 0.136 nan 8.230 nan 0.000 0.428 91 S N 0.222 115.865 115.700 -0.095 0.000 2.584 91 S HA 0.186 4.654 4.470 -0.004 0.000 0.273 91 S C 0.079 174.690 174.600 0.018 0.000 1.311 91 S CA -0.266 57.934 58.200 -0.000 0.000 1.034 91 S CB 0.795 64.008 63.200 0.022 0.000 0.939 91 S HN 0.428 nan 8.310 nan 0.000 0.513 92 Y N 1.689 122.005 120.300 0.027 0.000 2.468 92 Y HA 0.234 4.782 4.550 -0.004 0.000 0.268 92 Y C -2.185 173.768 175.900 0.089 0.000 1.177 92 Y CA -1.529 56.603 58.100 0.053 0.000 1.265 92 Y CB -0.288 38.202 38.460 0.050 0.000 1.103 92 Y HN 0.433 nan 8.280 nan 0.000 0.522 93 P HA 0.163 nan 4.420 nan 0.000 0.280 93 P C -0.948 176.428 177.300 0.127 0.000 1.300 93 P CA 0.619 63.822 63.100 0.172 0.000 0.785 93 P CB 0.664 32.420 31.700 0.094 0.000 0.874 94 L N 3.074 124.422 121.223 0.209 0.000 2.354 94 L HA 0.569 4.907 4.340 -0.004 0.000 0.269 94 L C 0.402 177.432 176.870 0.268 0.000 1.005 94 L CA -0.575 54.378 54.840 0.187 0.000 0.819 94 L CB 2.434 44.567 42.059 0.122 0.000 1.311 94 L HN 0.159 nan 8.230 nan 0.000 0.423 95 E N 3.867 124.168 120.200 0.168 0.000 2.343 95 E HA 0.444 4.791 4.350 -0.004 0.000 0.260 95 E C -1.465 175.287 176.600 0.255 0.000 0.908 95 E CA -0.290 56.230 56.400 0.200 0.000 0.814 95 E CB 2.591 32.335 29.700 0.073 0.000 1.302 95 E HN 0.428 nan 8.360 nan 0.000 0.408 96 L N 2.337 123.796 121.223 0.392 0.000 2.329 96 L HA 0.420 4.758 4.340 -0.004 0.000 0.279 96 L C -0.186 176.884 176.870 0.334 0.000 1.014 96 L CA -0.424 54.670 54.840 0.424 0.000 0.814 96 L CB 1.503 43.904 42.059 0.570 0.000 1.257 96 L HN 0.273 nan 8.230 nan 0.000 0.424 97 Q N 2.480 122.453 119.800 0.290 0.000 2.323 97 Q HA 0.577 4.914 4.340 -0.004 0.000 0.271 97 Q C -1.467 174.665 176.000 0.219 0.000 1.048 97 Q CA -0.661 55.272 55.803 0.217 0.000 0.792 97 Q CB 3.280 32.123 28.738 0.176 0.000 1.280 97 Q HN 0.305 nan 8.270 nan 0.000 0.441 98 V N 1.437 121.443 119.914 0.154 0.000 2.459 98 V HA 0.553 4.671 4.120 -0.004 0.000 0.295 98 V C -0.507 175.608 176.094 0.036 0.000 1.029 98 V CA -0.557 61.788 62.300 0.074 0.000 0.874 98 V CB 1.800 33.604 31.823 -0.031 0.000 0.985 98 V HN 0.724 nan 8.190 nan 0.000 0.438 99 S N 3.541 119.276 115.700 0.059 0.000 2.596 99 S HA 0.846 5.314 4.470 -0.004 0.000 0.318 99 S C -0.535 174.141 174.600 0.127 0.000 1.097 99 S CA -0.003 58.297 58.200 0.167 0.000 1.080 99 S CB 0.945 64.327 63.200 0.303 0.000 0.991 99 S HN 1.255 nan 8.310 nan 0.000 0.471 100 A N 3.382 126.155 122.820 -0.078 0.000 2.455 100 A HA 0.990 5.307 4.320 -0.004 0.000 0.300 100 A C 0.172 177.339 177.584 -0.694 0.000 1.040 100 A CA -0.162 51.561 52.037 -0.525 0.000 0.697 100 A CB 1.266 19.871 19.000 -0.658 0.000 1.265 100 A HN 1.588 nan 8.150 nan 0.000 0.407 101 G N -0.815 107.138 108.800 -1.410 0.000 2.335 101 G HA2 0.635 4.592 3.960 -0.004 0.000 0.291 101 G HA3 0.635 4.592 3.960 -0.004 0.000 0.291 101 G C -0.598 173.863 174.900 -0.732 0.000 1.261 101 G CA 0.467 45.075 45.100 -0.820 0.000 0.871 101 G HN 2.504 nan 8.290 nan 0.000 0.491 102 c N -1.182 117.316 118.600 -0.171 0.000 3.321 102 c HA 0.970 5.538 4.570 -0.004 0.000 0.329 102 c C -0.987 173.168 174.090 0.109 0.000 1.394 102 c CA -0.583 55.753 56.329 0.010 0.000 1.291 102 c CB 1.111 43.587 42.510 -0.056 0.000 1.606 102 c HN 1.356 nan 8.230 nan 0.000 0.463 103 E N 0.595 120.832 120.200 0.061 0.000 2.367 103 E HA 0.734 5.081 4.350 -0.004 0.000 0.273 103 E C -1.572 174.901 176.600 -0.212 0.000 0.903 103 E CA -0.851 55.547 56.400 -0.005 0.000 0.764 103 E CB 2.048 31.782 29.700 0.057 0.000 1.252 103 E HN 0.639 nan 8.360 nan 0.000 0.446 104 V N 2.259 122.070 119.914 -0.172 0.000 2.398 104 V HA 0.318 4.436 4.120 -0.004 0.000 0.286 104 V C -0.356 175.616 176.094 -0.204 0.000 1.026 104 V CA -0.832 61.345 62.300 -0.205 0.000 0.868 104 V CB 0.857 32.648 31.823 -0.053 0.000 0.982 104 V HN 0.657 nan 8.190 nan 0.000 0.443 105 H N 3.656 122.751 119.070 0.043 0.000 2.525 105 H HA 0.399 4.953 4.556 -0.003 0.000 0.340 105 H C -2.400 172.943 175.328 0.026 0.000 1.168 105 H CA -2.634 53.433 56.048 0.031 0.000 1.247 105 H CB 0.805 30.583 29.762 0.027 0.000 1.568 105 H HN 0.352 nan 8.280 nan 0.000 0.536 106 P HA -0.182 nan 4.420 nan 0.000 0.231 106 P C 1.069 178.410 177.300 0.069 0.000 1.048 106 P CA 1.915 65.064 63.100 0.082 0.000 0.925 106 P CB -0.505 31.232 31.700 0.062 0.000 0.852 107 G N 4.571 113.402 108.800 0.052 0.000 3.031 107 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.289 107 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.289 107 G C 1.206 176.129 174.900 0.039 0.000 1.393 107 G CA 0.490 45.614 45.100 0.040 0.000 1.010 107 G HN 0.452 nan 8.290 nan 0.000 0.579 108 N N 1.927 120.654 118.700 0.044 0.000 2.197 108 N HA 0.452 5.190 4.740 -0.004 0.000 0.184 108 N C 1.402 176.939 175.510 0.046 0.000 1.030 108 N CA 1.421 54.495 53.050 0.040 0.000 0.851 108 N CB -0.602 37.909 38.487 0.039 0.000 1.003 108 N HN 1.288 nan 8.380 nan 0.000 0.430 109 A N 0.618 123.484 122.820 0.077 0.000 2.540 109 A HA 0.452 4.770 4.320 -0.004 0.000 0.239 109 A C 0.320 177.945 177.584 0.068 0.000 1.061 109 A CA 0.121 52.227 52.037 0.115 0.000 0.758 109 A CB -0.185 18.928 19.000 0.188 0.000 0.991 109 A HN 0.402 nan 8.150 nan 0.000 0.502 110 S N 1.595 117.322 115.700 0.046 0.000 2.562 110 S HA 0.512 4.980 4.470 -0.004 0.000 0.274 110 S C -0.938 173.677 174.600 0.025 0.000 1.160 110 S CA -0.685 57.469 58.200 -0.076 0.000 0.933 110 S CB 0.646 63.798 63.200 -0.080 0.000 1.100 110 S HN 1.247 nan 8.310 nan 0.000 0.468 111 N N 1.548 120.278 118.700 0.052 0.000 2.487 111 N HA 0.699 5.436 4.740 -0.004 0.000 0.292 111 N C -0.649 174.947 175.510 0.143 0.000 1.108 111 N CA -0.557 52.576 53.050 0.138 0.000 0.956 111 N CB 0.910 39.528 38.487 0.217 0.000 1.176 111 N HN 0.848 nan 8.380 nan 0.000 0.484 112 N N -0.725 118.076 118.700 0.167 0.000 2.416 112 N HA 0.650 5.388 4.740 -0.004 0.000 0.276 112 N C -1.650 173.996 175.510 0.226 0.000 1.261 112 N CA -0.981 52.147 53.050 0.130 0.000 0.790 112 N CB 1.345 39.827 38.487 -0.008 0.000 1.554 112 N HN 0.619 nan 8.380 nan 0.000 0.481 113 F N -2.593 117.374 119.950 0.027 0.000 2.645 113 F HA 0.785 5.310 4.527 -0.004 0.000 0.310 113 F C -1.798 173.971 175.800 -0.052 0.000 1.102 113 F CA -1.504 56.453 58.000 -0.073 0.000 0.952 113 F CB 1.694 40.607 39.000 -0.145 0.000 1.326 113 F HN 0.498 nan 8.300 nan 0.000 0.456 114 F N 3.273 123.106 119.950 -0.195 0.000 3.395 114 F HA 0.387 4.911 4.527 -0.004 0.000 0.382 114 F C -1.692 174.152 175.800 0.073 0.000 1.264 114 F CA -0.273 57.701 58.000 -0.042 0.000 1.277 114 F CB 0.550 39.569 39.000 0.032 0.000 1.780 114 F HN 0.647 nan 8.300 nan 0.000 0.691 115 H N 4.528 123.890 119.070 0.487 0.000 2.469 115 H HA 0.675 5.228 4.556 -0.004 0.000 0.342 115 H C -0.695 174.845 175.328 0.354 0.000 1.115 115 H CA -0.747 55.561 56.048 0.433 0.000 1.204 115 H CB 2.256 32.200 29.762 0.303 0.000 1.492 115 H HN 0.427 nan 8.280 nan 0.000 0.499 116 V N 0.036 120.258 119.914 0.512 0.000 2.628 116 V HA 0.941 5.059 4.120 -0.004 0.000 0.306 116 V C -0.373 175.911 176.094 0.316 0.000 1.045 116 V CA -0.733 61.804 62.300 0.396 0.000 0.905 116 V CB 1.367 33.454 31.823 0.441 0.000 0.997 116 V HN 0.957 nan 8.190 nan 0.000 0.436 117 A N 4.692 127.687 122.820 0.291 0.000 2.380 117 A HA 0.942 5.260 4.320 -0.004 0.000 0.315 117 A C -1.305 176.480 177.584 0.336 0.000 1.101 117 A CA -0.598 51.596 52.037 0.260 0.000 0.771 117 A CB 1.711 20.825 19.000 0.190 0.000 1.287 117 A HN 1.664 nan 8.150 nan 0.000 0.436 118 F N 1.607 121.644 119.950 0.144 0.000 2.536 118 F HA 0.448 4.972 4.527 -0.004 0.000 0.322 118 F C 0.140 176.020 175.800 0.132 0.000 1.144 118 F CA -0.477 57.616 58.000 0.154 0.000 0.924 118 F CB 1.597 40.715 39.000 0.198 0.000 1.181 118 F HN 0.700 nan 8.300 nan 0.000 0.438 119 Q N 4.225 123.736 119.800 -0.481 0.000 2.453 119 Q HA -0.207 4.131 4.340 -0.004 0.000 0.294 119 Q C 1.113 177.041 176.000 -0.120 0.000 1.295 119 Q CA 1.252 56.835 55.803 -0.366 0.000 0.853 119 Q CB -2.210 26.208 28.738 -0.534 0.000 1.193 119 Q HN 1.700 nan 8.270 nan 0.000 0.461 120 G N -0.810 107.976 108.800 -0.023 0.000 2.175 120 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.265 120 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.265 120 G C 0.081 175.002 174.900 0.036 0.000 0.979 120 G CA 0.976 46.089 45.100 0.021 0.000 0.663 120 G HN 0.348 nan 8.290 nan 0.000 0.533 121 K N 0.650 121.082 120.400 0.053 0.000 2.270 121 K HA 0.301 4.618 4.320 -0.004 0.000 0.255 121 K C -0.641 176.022 176.600 0.105 0.000 0.936 121 K CA -0.937 55.390 56.287 0.067 0.000 0.809 121 K CB 1.343 33.883 32.500 0.066 0.000 1.131 121 K HN 0.112 nan 8.250 nan 0.000 0.427 122 D N 3.041 123.486 120.400 0.075 0.000 2.487 122 D HA -0.003 4.635 4.640 -0.004 0.000 0.243 122 D C 0.973 177.321 176.300 0.079 0.000 1.154 122 D CA 0.527 54.577 54.000 0.084 0.000 0.876 122 D CB 0.756 41.576 40.800 0.034 0.000 1.161 122 D HN 0.480 nan 8.370 nan 0.000 0.478 123 I N 0.549 121.184 120.570 0.109 0.000 3.523 123 I HA 0.173 4.341 4.170 -0.004 0.000 0.244 123 I C 0.370 176.508 176.117 0.036 0.000 1.110 123 I CA -0.173 61.143 61.300 0.027 0.000 1.517 123 I CB -0.023 37.976 38.000 -0.003 0.000 1.505 123 I HN 0.180 nan 8.210 nan 0.000 0.460 124 L N 0.392 121.691 121.223 0.127 0.000 2.256 124 L HA 0.931 5.269 4.340 -0.004 0.000 0.261 124 L C -0.600 176.502 176.870 0.386 0.000 1.022 124 L CA -0.591 54.370 54.840 0.201 0.000 0.828 124 L CB 1.634 43.786 42.059 0.155 0.000 1.374 124 L HN 0.369 nan 8.230 nan 0.000 0.436 125 S N -0.724 115.259 115.700 0.471 0.000 2.535 125 S HA 0.572 5.040 4.470 -0.004 0.000 0.272 125 S C -1.173 173.743 174.600 0.528 0.000 1.149 125 S CA -0.514 58.042 58.200 0.594 0.000 0.888 125 S CB 1.010 64.549 63.200 0.564 0.000 1.110 125 S HN 0.662 nan 8.310 nan 0.000 0.463 126 F N 1.941 122.077 119.950 0.311 0.000 2.424 126 F HA 0.618 5.143 4.527 -0.004 0.000 0.356 126 F C 0.190 175.951 175.800 -0.065 0.000 1.110 126 F CA 0.295 58.209 58.000 -0.144 0.000 1.161 126 F CB 1.070 39.683 39.000 -0.645 0.000 1.115 126 F HN 0.725 nan 8.300 nan 0.000 0.507 127 Q N 4.749 124.274 119.800 -0.458 0.000 2.397 127 Q HA 0.515 4.852 4.340 -0.004 0.000 0.260 127 Q C 0.248 176.021 176.000 -0.378 0.000 1.002 127 Q CA 0.335 56.003 55.803 -0.225 0.000 0.716 127 Q CB 1.434 30.125 28.738 -0.078 0.000 1.258 127 Q HN 0.993 nan 8.270 nan 0.000 0.477 128 G N 1.622 110.279 108.800 -0.237 0.000 3.594 128 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.285 128 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.285 128 G C 0.574 175.330 174.900 -0.240 0.000 1.551 128 G CA 0.655 45.649 45.100 -0.177 0.000 1.061 128 G HN 1.021 nan 8.290 nan 0.000 0.624 129 T N -1.699 112.627 114.554 -0.380 0.000 3.170 129 T HA 0.666 5.014 4.350 -0.004 0.000 0.288 129 T C 0.438 174.853 174.700 -0.476 0.000 0.992 129 T CA 1.375 63.311 62.100 -0.274 0.000 0.909 129 T CB 0.000 68.805 68.868 -0.106 0.000 1.133 129 T HN 2.185 nan 8.240 nan 0.000 0.530 130 S N -0.827 114.298 115.700 -0.959 0.000 2.752 130 S HA 0.740 5.207 4.470 -0.004 0.000 0.284 130 S C -1.850 172.151 174.600 -0.998 0.000 1.189 130 S CA -1.312 56.439 58.200 -0.748 0.000 0.835 130 S CB 0.411 63.436 63.200 -0.291 0.000 1.192 130 S HN 0.409 nan 8.310 nan 0.000 0.506 131 W N 0.777 121.939 121.300 -0.230 0.000 2.512 131 W HA 0.704 5.362 4.660 -0.004 0.000 0.335 131 W C 0.223 176.694 176.519 -0.081 0.000 1.088 131 W CA -0.296 56.988 57.345 -0.102 0.000 1.236 131 W CB 0.980 30.462 29.460 0.037 0.000 1.307 131 W HN 0.646 nan 8.180 nan 0.000 0.567 132 E N 2.697 123.029 120.200 0.219 0.000 2.314 132 E HA 0.320 4.667 4.350 -0.004 0.000 0.272 132 E C -2.422 174.247 176.600 0.115 0.000 0.884 132 E CA -2.019 54.448 56.400 0.112 0.000 0.753 132 E CB 2.644 32.375 29.700 0.052 0.000 1.213 132 E HN -0.019 nan 8.360 nan 0.000 0.432 133 P HA 0.091 nan 4.420 nan 0.000 0.278 133 P C -0.462 176.846 177.300 0.014 0.000 1.266 133 P CA -0.361 62.740 63.100 0.003 0.000 0.807 133 P CB 0.654 32.319 31.700 -0.058 0.000 1.094 134 T N -3.059 111.491 114.554 -0.007 0.000 2.945 134 T HA 0.275 4.623 4.350 -0.004 0.000 0.286 134 T C 1.144 175.829 174.700 -0.024 0.000 1.025 134 T CA -0.460 61.640 62.100 0.001 0.000 1.039 134 T CB 0.783 69.659 68.868 0.014 0.000 1.068 134 T HN 0.517 nan 8.240 nan 0.000 0.497 135 Q N 0.502 120.293 119.800 -0.016 0.000 2.478 135 Q HA -0.314 4.023 4.340 -0.004 0.000 0.447 135 Q C 0.586 176.567 176.000 -0.032 0.000 0.743 135 Q CA 1.933 57.724 55.803 -0.020 0.000 0.966 135 Q CB -0.846 27.882 28.738 -0.017 0.000 1.221 135 Q HN 0.890 nan 8.270 nan 0.000 0.856 136 E N 2.096 122.278 120.200 -0.031 0.000 2.217 136 E HA 0.392 4.740 4.350 -0.004 0.000 0.279 136 E C -1.459 175.103 176.600 -0.064 0.000 1.068 136 E CA 0.436 56.813 56.400 -0.039 0.000 0.882 136 E CB 0.630 30.316 29.700 -0.023 0.000 1.039 136 E HN 0.428 nan 8.360 nan 0.000 0.418 137 A N 5.667 128.425 122.820 -0.104 0.000 2.437 137 A HA 0.523 4.840 4.320 -0.004 0.000 0.293 137 A C -2.673 174.756 177.584 -0.259 0.000 1.038 137 A CA -1.355 50.567 52.037 -0.191 0.000 0.708 137 A CB 1.174 20.054 19.000 -0.199 0.000 1.251 137 A HN 0.506 nan 8.150 nan 0.000 0.409 138 P HA 0.161 nan 4.420 nan 0.000 0.269 138 P C 0.971 177.958 177.300 -0.522 0.000 1.209 138 P CA -0.345 62.512 63.100 -0.406 0.000 0.776 138 P CB 0.593 32.008 31.700 -0.475 0.000 0.876 139 L N 1.528 122.615 121.223 -0.227 0.000 2.349 139 L HA -0.115 4.223 4.340 -0.004 0.000 0.220 139 L C 1.803 178.610 176.870 -0.105 0.000 1.130 139 L CA 0.984 55.744 54.840 -0.134 0.000 0.791 139 L CB -0.419 41.629 42.059 -0.020 0.000 0.918 139 L HN 0.663 nan 8.230 nan 0.000 0.444 140 W N -2.178 119.086 121.300 -0.060 0.000 2.678 140 W HA 0.021 4.679 4.660 -0.003 0.000 0.256 140 W C 1.476 177.912 176.519 -0.139 0.000 1.280 140 W CA 0.257 57.548 57.345 -0.091 0.000 1.345 140 W CB -1.071 28.326 29.460 -0.104 0.000 1.118 140 W HN -0.096 nan 8.180 nan 0.000 0.629 141 V N 2.797 122.359 119.914 -0.585 0.000 2.515 141 V HA -0.330 3.788 4.120 -0.004 0.000 0.250 141 V C 1.891 177.845 176.094 -0.233 0.000 1.058 141 V CA 2.393 64.383 62.300 -0.517 0.000 1.064 141 V CB -1.122 30.268 31.823 -0.722 0.000 0.675 141 V HN 0.112 nan 8.190 nan 0.000 0.461 142 N N 0.160 118.757 118.700 -0.172 0.000 2.289 142 N HA -0.123 4.614 4.740 -0.004 0.000 0.184 142 N C 1.655 177.144 175.510 -0.036 0.000 1.016 142 N CA 0.975 53.975 53.050 -0.083 0.000 0.872 142 N CB -0.277 38.172 38.487 -0.063 0.000 0.973 142 N HN 0.425 nan 8.380 nan 0.000 0.433 143 L N -0.068 121.148 121.223 -0.012 0.000 2.072 143 L HA -0.020 4.318 4.340 -0.004 0.000 0.205 143 L C 2.085 178.962 176.870 0.012 0.000 1.079 143 L CA 0.845 55.703 54.840 0.029 0.000 0.752 143 L CB -0.284 41.821 42.059 0.076 0.000 0.906 143 L HN 0.182 nan 8.230 nan 0.000 0.436 144 A N 0.063 122.831 122.820 -0.087 0.000 1.933 144 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 144 A C 2.081 179.557 177.584 -0.179 0.000 1.175 144 A CA 1.707 53.554 52.037 -0.316 0.000 0.628 144 A CB -0.714 17.883 19.000 -0.671 0.000 0.814 144 A HN 0.464 nan 8.150 nan 0.000 0.444 145 I N -0.568 119.935 120.570 -0.111 0.000 2.252 145 I HA -0.295 3.872 4.170 -0.004 0.000 0.245 145 I C 2.686 178.846 176.117 0.072 0.000 1.102 145 I CA 1.310 62.603 61.300 -0.012 0.000 1.385 145 I CB -0.410 37.600 38.000 0.017 0.000 1.064 145 I HN 0.402 nan 8.210 nan 0.000 0.414 146 Q N 0.016 119.851 119.800 0.058 0.000 2.173 146 Q HA -0.225 4.113 4.340 -0.004 0.000 0.208 146 Q C 2.332 178.400 176.000 0.113 0.000 0.989 146 Q CA 1.870 57.721 55.803 0.080 0.000 0.872 146 Q CB -0.206 28.571 28.738 0.064 0.000 0.909 146 Q HN 0.433 nan 8.270 nan 0.000 0.420 147 V N 0.187 120.187 119.914 0.143 0.000 2.331 147 V HA -0.183 3.934 4.120 -0.004 0.000 0.242 147 V C 2.078 178.299 176.094 0.212 0.000 1.034 147 V CA 1.141 63.556 62.300 0.192 0.000 1.027 147 V CB -0.393 31.618 31.823 0.313 0.000 0.667 147 V HN 0.286 nan 8.190 nan 0.000 0.457 148 L N 0.589 121.942 121.223 0.216 0.000 2.191 148 L HA -0.138 4.200 4.340 -0.004 0.000 0.212 148 L C 2.157 179.243 176.870 0.359 0.000 1.103 148 L CA 1.228 56.183 54.840 0.193 0.000 0.769 148 L CB -0.469 41.484 42.059 -0.175 0.000 0.908 148 L HN 0.365 nan 8.230 nan 0.000 0.438 149 N N -0.657 118.241 118.700 0.330 0.000 2.467 149 N HA -0.088 4.650 4.740 -0.004 0.000 0.184 149 N C 1.626 177.264 175.510 0.213 0.000 1.106 149 N CA 0.505 53.747 53.050 0.319 0.000 0.892 149 N CB 0.158 38.788 38.487 0.237 0.000 0.969 149 N HN 0.467 nan 8.380 nan 0.000 0.454 150 Q N -0.162 119.749 119.800 0.185 0.000 2.230 150 Q HA -0.054 4.284 4.340 -0.004 0.000 0.202 150 Q C 0.011 176.108 176.000 0.161 0.000 0.963 150 Q CA 0.563 56.452 55.803 0.143 0.000 0.866 150 Q CB 0.077 28.884 28.738 0.114 0.000 0.931 150 Q HN 0.153 nan 8.270 nan 0.000 0.452 151 D N 0.804 121.331 120.400 0.212 0.000 2.600 151 D HA 0.054 4.691 4.640 -0.004 0.000 0.226 151 D C 1.064 177.523 176.300 0.265 0.000 1.119 151 D CA 0.236 54.380 54.000 0.240 0.000 1.051 151 D CB 0.233 41.202 40.800 0.282 0.000 1.106 151 D HN 0.162 nan 8.370 nan 0.000 0.491 152 K N 1.749 122.276 120.400 0.211 0.000 2.173 152 K HA -0.224 4.094 4.320 -0.004 0.000 0.207 152 K C 1.846 178.570 176.600 0.206 0.000 1.046 152 K CA 1.438 57.832 56.287 0.178 0.000 0.929 152 K CB -1.420 31.162 32.500 0.135 0.000 0.720 152 K HN 0.620 nan 8.250 nan 0.000 0.453 153 W N 1.019 122.365 121.300 0.076 0.000 2.425 153 W HA -0.121 4.537 4.660 -0.003 0.000 0.277 153 W C 2.478 179.046 176.519 0.080 0.000 1.231 153 W CA 1.920 59.302 57.345 0.061 0.000 1.248 153 W CB -0.251 29.240 29.460 0.052 0.000 1.117 153 W HN 0.317 nan 8.180 nan 0.000 0.568 154 T N -0.446 114.292 114.554 0.307 0.000 2.622 154 T HA -0.216 4.132 4.350 -0.004 0.000 0.266 154 T C 1.694 176.410 174.700 0.026 0.000 1.047 154 T CA 2.431 64.713 62.100 0.303 0.000 1.159 154 T CB -0.111 69.028 68.868 0.452 0.000 0.863 154 T HN 0.365 nan 8.240 nan 0.000 0.422 155 R N -1.755 118.678 120.500 -0.110 0.000 1.308 155 R HA -0.126 4.212 4.340 -0.004 0.000 0.073 155 R C 1.612 177.894 176.300 -0.029 0.000 0.933 155 R CA 1.328 57.436 56.100 0.014 0.000 1.957 155 R CB -1.390 29.021 30.300 0.184 0.000 0.404 155 R HN 0.373 nan 8.270 nan 0.000 0.711 156 E N -0.136 119.980 120.200 -0.140 0.000 2.250 156 E HA 0.049 4.397 4.350 -0.004 0.000 0.192 156 E C 1.240 177.673 176.600 -0.278 0.000 0.986 156 E CA 1.354 57.641 56.400 -0.188 0.000 0.849 156 E CB 0.178 29.734 29.700 -0.240 0.000 0.797 156 E HN 0.398 nan 8.360 nan 0.000 0.482 157 T N 1.371 115.645 114.554 -0.466 0.000 2.732 157 T HA -0.092 4.256 4.350 -0.004 0.000 0.261 157 T C 2.230 176.774 174.700 -0.259 0.000 1.040 157 T CA 0.939 62.783 62.100 -0.427 0.000 1.145 157 T CB -0.201 68.255 68.868 -0.687 0.000 0.866 157 T HN -0.059 nan 8.240 nan 0.000 0.427 158 V N 1.808 121.479 119.914 -0.404 0.000 2.252 158 V HA -0.277 3.841 4.120 -0.004 0.000 0.249 158 V C 2.686 178.415 176.094 -0.608 0.000 1.056 158 V CA 2.097 63.993 62.300 -0.672 0.000 1.022 158 V CB -0.801 30.200 31.823 -1.371 0.000 0.641 158 V HN 0.508 nan 8.190 nan 0.000 0.445 159 Q N -0.859 118.660 119.800 -0.467 0.000 2.077 159 Q HA -0.293 4.044 4.340 -0.004 0.000 0.206 159 Q C 2.233 178.207 176.000 -0.043 0.000 0.989 159 Q CA 2.618 58.352 55.803 -0.115 0.000 0.853 159 Q CB -0.322 28.456 28.738 0.067 0.000 0.907 159 Q HN 0.838 nan 8.270 nan 0.000 0.418 160 W N 0.957 122.127 121.300 -0.217 0.000 2.333 160 W HA -0.261 4.397 4.660 -0.004 0.000 0.316 160 W C 1.573 178.000 176.519 -0.154 0.000 1.215 160 W CA 1.298 58.538 57.345 -0.175 0.000 1.278 160 W CB -0.397 28.933 29.460 -0.217 0.000 1.154 160 W HN 0.232 nan 8.180 nan 0.000 0.486 161 L N 0.549 121.563 121.223 -0.348 0.000 2.079 161 L HA -0.282 4.055 4.340 -0.004 0.000 0.210 161 L C 2.646 179.299 176.870 -0.361 0.000 1.081 161 L CA 1.214 55.787 54.840 -0.445 0.000 0.752 161 L CB -0.991 40.889 42.059 -0.298 0.000 0.896 161 L HN 0.099 nan 8.230 nan 0.000 0.433 162 L N -0.085 120.972 121.223 -0.277 0.000 2.013 162 L HA -0.117 4.220 4.340 -0.004 0.000 0.204 162 L C 1.320 178.091 176.870 -0.164 0.000 1.081 162 L CA 1.282 56.003 54.840 -0.200 0.000 0.751 162 L CB -0.462 41.509 42.059 -0.148 0.000 0.901 162 L HN 0.490 nan 8.230 nan 0.000 0.440 163 N N -0.186 118.438 118.700 -0.126 0.000 2.920 163 N HA 0.157 4.894 4.740 -0.004 0.000 0.310 163 N C 0.286 175.711 175.510 -0.142 0.000 1.384 163 N CA 0.433 53.427 53.050 -0.093 0.000 1.083 163 N CB 1.125 39.598 38.487 -0.023 0.000 1.389 163 N HN 0.325 nan 8.380 nan 0.000 0.521 164 G N 0.597 109.222 108.800 -0.292 0.000 3.311 164 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.130 164 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.130 164 G C 0.831 175.402 174.900 -0.548 0.000 1.323 164 G CA 0.160 44.969 45.100 -0.485 0.000 1.262 164 G HN 0.181 nan 8.290 nan 0.000 0.678 165 T N 1.017 115.048 114.554 -0.872 0.000 2.580 165 T HA -0.253 4.094 4.350 -0.004 0.000 0.265 165 T C 2.286 176.901 174.700 -0.141 0.000 1.063 165 T CA 2.078 63.904 62.100 -0.457 0.000 1.170 165 T CB -0.841 67.704 68.868 -0.538 0.000 0.863 165 T HN 0.491 nan 8.240 nan 0.000 0.418 166 c N 2.502 120.983 118.600 -0.198 0.000 2.336 166 c HA -0.113 4.455 4.570 -0.004 0.000 0.275 166 c C -0.348 173.733 174.090 -0.016 0.000 1.175 166 c CA 1.452 57.727 56.329 -0.090 0.000 1.771 166 c CB -1.456 40.973 42.510 -0.134 0.000 2.030 166 c HN 0.446 nan 8.230 nan 0.000 0.442 167 P HA -0.099 nan 4.420 nan 0.000 0.220 167 P C 1.528 178.835 177.300 0.011 0.000 1.148 167 P CA 1.574 64.660 63.100 -0.024 0.000 0.803 167 P CB -0.266 31.409 31.700 -0.042 0.000 0.782 168 Q N -1.952 117.876 119.800 0.045 0.000 2.083 168 Q HA -0.114 4.224 4.340 -0.004 0.000 0.198 168 Q C 1.952 178.036 176.000 0.140 0.000 0.969 168 Q CA 1.027 56.911 55.803 0.135 0.000 0.838 168 Q CB -0.632 28.242 28.738 0.226 0.000 0.900 168 Q HN 0.200 nan 8.270 nan 0.000 0.436 169 F N 0.753 120.614 119.950 -0.149 0.000 2.171 169 F HA -0.192 4.332 4.527 -0.004 0.000 0.300 169 F C 1.881 177.530 175.800 -0.250 0.000 1.090 169 F CA 0.965 58.648 58.000 -0.527 0.000 1.293 169 F CB 0.001 38.549 39.000 -0.753 0.000 1.013 169 F HN -0.193 nan 8.300 nan 0.000 0.486 170 V N -1.081 118.776 119.914 -0.095 0.000 2.379 170 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 170 V C 2.474 178.503 176.094 -0.108 0.000 1.044 170 V CA 1.835 64.076 62.300 -0.099 0.000 1.036 170 V CB -1.024 30.810 31.823 0.018 0.000 0.664 170 V HN 0.286 nan 8.190 nan 0.000 0.453 171 S N 0.813 116.478 115.700 -0.059 0.000 2.374 171 S HA -0.193 4.274 4.470 -0.004 0.000 0.227 171 S C 2.055 176.612 174.600 -0.073 0.000 1.037 171 S CA 1.651 59.829 58.200 -0.037 0.000 1.024 171 S CB -0.715 62.487 63.200 0.002 0.000 0.861 171 S HN 0.721 nan 8.310 nan 0.000 0.456 172 G N 0.871 109.599 108.800 -0.121 0.000 2.408 172 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.217 172 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.217 172 G C 1.348 176.113 174.900 -0.225 0.000 1.150 172 G CA 0.420 45.429 45.100 -0.151 0.000 0.776 172 G HN 0.433 nan 8.290 nan 0.000 0.542 173 L N -0.120 120.909 121.223 -0.324 0.000 2.056 173 L HA 0.044 4.382 4.340 -0.004 0.000 0.207 173 L C 2.875 179.637 176.870 -0.181 0.000 1.078 173 L CA 0.443 55.153 54.840 -0.218 0.000 0.749 173 L CB -0.297 41.642 42.059 -0.201 0.000 0.901 173 L HN 0.179 nan 8.230 nan 0.000 0.433 174 L N -0.105 121.020 121.223 -0.163 0.000 1.955 174 L HA -0.252 4.085 4.340 -0.004 0.000 0.213 174 L C 2.691 179.446 176.870 -0.191 0.000 1.072 174 L CA 2.119 56.859 54.840 -0.167 0.000 0.755 174 L CB -0.641 41.383 42.059 -0.059 0.000 0.888 174 L HN 0.410 nan 8.230 nan 0.000 0.432 175 E N -0.377 119.746 120.200 -0.128 0.000 2.268 175 E HA -0.177 4.171 4.350 -0.004 0.000 0.195 175 E C 1.848 178.364 176.600 -0.139 0.000 0.995 175 E CA 1.314 57.646 56.400 -0.113 0.000 0.836 175 E CB -0.188 29.473 29.700 -0.065 0.000 0.763 175 E HN 0.465 nan 8.360 nan 0.000 0.491 176 S N -0.447 115.162 115.700 -0.151 0.000 2.517 176 S HA 0.185 4.653 4.470 -0.004 0.000 0.214 176 S C 1.551 176.017 174.600 -0.224 0.000 0.991 176 S CA -0.026 58.100 58.200 -0.123 0.000 0.906 176 S CB 0.684 63.854 63.200 -0.050 0.000 0.789 176 S HN 0.312 nan 8.310 nan 0.000 0.513 177 G N 0.978 109.489 108.800 -0.483 0.000 4.044 177 G HA2 0.281 4.239 3.960 -0.004 0.000 0.297 177 G HA3 0.281 4.239 3.960 -0.004 0.000 0.297 177 G C 1.003 175.313 174.900 -0.984 0.000 1.101 177 G CA -0.454 43.910 45.100 -1.227 0.000 0.884 177 G HN 0.094 nan 8.290 nan 0.000 0.538 178 K N 1.491 121.575 120.400 -0.526 0.000 1.985 178 K HA -0.107 4.210 4.320 -0.004 0.000 0.210 178 K C 2.792 179.199 176.600 -0.322 0.000 1.047 178 K CA 1.646 57.721 56.287 -0.353 0.000 0.932 178 K CB -0.642 31.735 32.500 -0.204 0.000 0.716 178 K HN 0.429 nan 8.250 nan 0.000 0.439 179 S N 0.373 115.901 115.700 -0.286 0.000 2.507 179 S HA -0.094 4.373 4.470 -0.004 0.000 0.235 179 S C 1.864 176.330 174.600 -0.222 0.000 0.988 179 S CA 1.127 59.205 58.200 -0.203 0.000 0.944 179 S CB 0.057 63.172 63.200 -0.141 0.000 0.762 179 S HN 0.373 nan 8.310 nan 0.000 0.526 180 E N 0.535 120.542 120.200 -0.321 0.000 2.307 180 E HA 0.214 4.562 4.350 -0.004 0.000 0.195 180 E C 1.773 178.233 176.600 -0.233 0.000 0.975 180 E CA 0.087 56.344 56.400 -0.238 0.000 0.878 180 E CB -0.012 29.662 29.700 -0.043 0.000 0.845 180 E HN 0.517 nan 8.360 nan 0.000 0.488 181 L N 0.771 121.803 121.223 -0.318 0.000 2.156 181 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 181 L C 2.233 179.123 176.870 0.034 0.000 1.095 181 L CA 0.820 55.558 54.840 -0.170 0.000 0.770 181 L CB -0.078 41.693 42.059 -0.479 0.000 0.914 181 L HN -0.030 nan 8.230 nan 0.000 0.439 182 K N 0.342 120.702 120.400 -0.067 0.000 2.365 182 K HA -0.027 4.290 4.320 -0.004 0.000 0.197 182 K C 0.781 177.346 176.600 -0.058 0.000 1.042 182 K CA 0.042 56.323 56.287 -0.009 0.000 0.987 182 K CB 0.000 32.475 32.500 -0.042 0.000 0.779 182 K HN 0.161 nan 8.250 nan 0.000 0.484 183 K N 2.834 123.112 120.400 -0.204 0.000 2.430 183 K HA -0.072 4.246 4.320 -0.004 0.000 0.280 183 K C -0.384 176.037 176.600 -0.298 0.000 1.063 183 K CA 0.469 56.579 56.287 -0.295 0.000 1.071 183 K CB 0.406 32.654 32.500 -0.420 0.000 0.899 183 K HN -0.031 nan 8.250 nan 0.000 0.473 184 Q N 2.983 122.740 119.800 -0.071 0.000 2.256 184 Q HA 0.320 4.658 4.340 -0.004 0.000 0.257 184 Q C -0.709 175.363 176.000 0.120 0.000 0.936 184 Q CA -0.757 55.101 55.803 0.091 0.000 0.903 184 Q CB 2.124 30.920 28.738 0.096 0.000 1.263 184 Q HN 0.352 nan 8.270 nan 0.000 0.440 185 V N 2.379 122.456 119.914 0.272 0.000 2.540 185 V HA 0.329 4.447 4.120 -0.004 0.000 0.302 185 V C -0.185 176.106 176.094 0.328 0.000 1.035 185 V CA -1.022 61.429 62.300 0.252 0.000 0.873 185 V CB 1.911 33.876 31.823 0.237 0.000 0.992 185 V HN 0.606 nan 8.190 nan 0.000 0.428 186 K N 5.949 126.494 120.400 0.242 0.000 2.322 186 K HA 0.355 4.673 4.320 -0.004 0.000 0.283 186 K C -2.352 174.387 176.600 0.230 0.000 1.042 186 K CA -1.211 55.218 56.287 0.236 0.000 0.958 186 K CB 0.749 33.348 32.500 0.166 0.000 0.984 186 K HN 0.444 nan 8.250 nan 0.000 0.473 187 P HA 0.085 nan 4.420 nan 0.000 0.276 187 P C -1.334 176.082 177.300 0.193 0.000 1.261 187 P CA -0.501 62.744 63.100 0.242 0.000 0.800 187 P CB 0.651 32.431 31.700 0.133 0.000 1.066 188 K N -0.721 119.825 120.400 0.243 0.000 2.426 188 K HA 0.849 5.167 4.320 -0.004 0.000 0.251 188 K C -1.340 175.447 176.600 0.311 0.000 0.941 188 K CA -1.110 55.328 56.287 0.252 0.000 0.808 188 K CB 2.280 34.939 32.500 0.265 0.000 1.265 188 K HN 0.414 nan 8.250 nan 0.000 0.432 189 A N 1.961 124.942 122.820 0.269 0.000 2.380 189 A HA 0.865 5.183 4.320 -0.004 0.000 0.315 189 A C -1.800 176.032 177.584 0.413 0.000 1.101 189 A CA -0.833 51.314 52.037 0.182 0.000 0.771 189 A CB 0.558 19.557 19.000 -0.002 0.000 1.287 189 A HN 0.918 nan 8.150 nan 0.000 0.436 190 W N 0.102 121.492 121.300 0.151 0.000 3.074 190 W HA 0.704 5.362 4.660 -0.003 0.000 0.332 190 W C -2.362 174.320 176.519 0.271 0.000 1.253 190 W CA -0.955 56.497 57.345 0.178 0.000 1.180 190 W CB 0.573 30.125 29.460 0.154 0.000 1.445 190 W HN 0.561 nan 8.180 nan 0.000 0.573 191 L N 3.080 124.592 121.223 0.482 0.000 2.319 191 L HA 0.893 5.231 4.340 -0.004 0.000 0.267 191 L C 0.289 177.505 176.870 0.576 0.000 1.011 191 L CA -0.867 54.261 54.840 0.479 0.000 0.818 191 L CB 1.952 44.355 42.059 0.574 0.000 1.316 191 L HN 0.713 nan 8.230 nan 0.000 0.432 192 S N 0.177 116.213 115.700 0.561 0.000 2.643 192 S HA 0.610 5.078 4.470 -0.004 0.000 0.270 192 S C -1.140 173.725 174.600 0.443 0.000 1.166 192 S CA -1.178 57.319 58.200 0.496 0.000 0.815 192 S CB 1.866 65.358 63.200 0.486 0.000 1.139 192 S HN 0.547 nan 8.310 nan 0.000 0.472 193 R N 0.517 121.236 120.500 0.364 0.000 2.265 193 R HA 0.581 4.919 4.340 -0.004 0.000 0.328 193 R C 0.695 177.093 176.300 0.163 0.000 0.969 193 R CA -0.334 55.922 56.100 0.260 0.000 0.832 193 R CB 1.430 31.894 30.300 0.274 0.000 1.139 193 R HN 0.853 nan 8.270 nan 0.000 0.457 194 G N 3.177 112.033 108.800 0.094 0.000 2.563 194 G HA2 0.287 4.245 3.960 -0.004 0.000 0.283 194 G HA3 0.287 4.245 3.960 -0.004 0.000 0.283 194 G C -2.262 172.666 174.900 0.048 0.000 1.309 194 G CA -1.090 44.051 45.100 0.069 0.000 1.022 194 G HN 0.316 nan 8.290 nan 0.000 0.501 195 P HA 0.184 nan 4.420 nan 0.000 0.271 195 P C 0.202 177.505 177.300 0.005 0.000 1.233 195 P CA -0.281 62.834 63.100 0.026 0.000 0.764 195 P CB 0.799 32.513 31.700 0.023 0.000 0.825 196 S N 4.301 120.004 115.700 0.005 0.000 2.544 196 S HA 0.095 4.563 4.470 -0.004 0.000 0.290 196 S C -1.456 173.132 174.600 -0.020 0.000 1.276 196 S CA -0.537 57.656 58.200 -0.012 0.000 1.075 196 S CB -0.061 63.138 63.200 -0.002 0.000 0.849 196 S HN 0.255 nan 8.310 nan 0.000 0.494 197 P HA 0.126 nan 4.420 nan 0.000 0.210 197 P C 1.187 178.470 177.300 -0.028 0.000 1.191 197 P CA 1.279 64.357 63.100 -0.037 0.000 0.917 197 P CB -0.408 31.260 31.700 -0.055 0.000 0.778 198 G N -1.144 107.636 108.800 -0.032 0.000 3.075 198 G HA2 0.381 4.339 3.960 -0.004 0.000 0.156 198 G HA3 0.381 4.339 3.960 -0.004 0.000 0.156 198 G C -1.907 172.982 174.900 -0.019 0.000 1.403 198 G CA -0.438 44.647 45.100 -0.025 0.000 1.033 198 G HN 0.099 nan 8.290 nan 0.000 0.589 199 P HA 0.170 nan 4.420 nan 0.000 0.302 199 P C 1.394 178.688 177.300 -0.011 0.000 1.393 199 P CA 0.579 63.672 63.100 -0.011 0.000 0.818 199 P CB -0.443 31.251 31.700 -0.010 0.000 1.974 200 G N -0.014 108.781 108.800 -0.009 0.000 3.327 200 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.218 200 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.218 200 G C 0.406 175.299 174.900 -0.012 0.000 1.261 200 G CA -0.068 45.029 45.100 -0.005 0.000 1.438 200 G HN 0.434 nan 8.290 nan 0.000 0.530 201 R N -1.427 119.059 120.500 -0.022 0.000 2.930 201 R HA 0.875 5.213 4.340 -0.004 0.000 0.257 201 R C -1.365 174.906 176.300 -0.047 0.000 1.107 201 R CA -1.037 55.038 56.100 -0.043 0.000 0.999 201 R CB 1.378 31.643 30.300 -0.058 0.000 1.209 201 R HN 0.061 nan 8.270 nan 0.000 0.486 202 L N 0.178 121.349 121.223 -0.086 0.000 2.359 202 L HA 0.515 4.852 4.340 -0.004 0.000 0.256 202 L C -1.548 175.219 176.870 -0.172 0.000 1.026 202 L CA -1.463 53.318 54.840 -0.098 0.000 0.828 202 L CB 2.605 44.615 42.059 -0.083 0.000 1.406 202 L HN 0.491 nan 8.230 nan 0.000 0.413 203 L N 2.414 123.540 121.223 -0.163 0.000 2.353 203 L HA 0.497 4.835 4.340 -0.004 0.000 0.270 203 L C -1.257 175.448 176.870 -0.275 0.000 1.003 203 L CA -0.293 54.421 54.840 -0.210 0.000 0.862 203 L CB 1.110 43.097 42.059 -0.119 0.000 1.221 203 L HN 0.275 nan 8.230 nan 0.000 0.430 204 L N 5.936 126.856 121.223 -0.505 0.000 2.281 204 L HA 0.437 4.774 4.340 -0.004 0.000 0.285 204 L C -0.281 176.419 176.870 -0.284 0.000 1.074 204 L CA 0.095 54.548 54.840 -0.645 0.000 0.817 204 L CB 1.411 42.649 42.059 -1.368 0.000 1.168 204 L HN 0.308 nan 8.230 nan 0.000 0.434 205 V N 2.585 122.485 119.914 -0.023 0.000 2.370 205 V HA 0.322 4.440 4.120 -0.004 0.000 0.283 205 V C -0.163 175.940 176.094 0.015 0.000 1.023 205 V CA -0.663 61.625 62.300 -0.020 0.000 0.857 205 V CB 1.607 33.361 31.823 -0.115 0.000 0.985 205 V HN 0.845 nan 8.190 nan 0.000 0.443 206 c N 6.490 125.048 118.600 -0.070 0.000 2.251 206 c HA 0.510 5.077 4.570 -0.004 0.000 0.323 206 c C 0.102 173.878 174.090 -0.525 0.000 1.241 206 c CA -0.448 55.709 56.329 -0.286 0.000 1.601 206 c CB -0.891 41.310 42.510 -0.515 0.000 2.251 206 c HN 0.896 nan 8.230 nan 0.000 0.488 207 H N 3.935 122.700 119.070 -0.508 0.000 2.527 207 H HA 0.529 5.082 4.556 -0.004 0.000 0.321 207 H C -0.504 174.393 175.328 -0.719 0.000 1.087 207 H CA -0.055 55.520 56.048 -0.789 0.000 1.337 207 H CB 1.617 30.406 29.762 -1.621 0.000 1.440 207 H HN 0.457 nan 8.280 nan 0.000 0.490 208 V N 2.990 122.674 119.914 -0.384 0.000 2.569 208 V HA 0.336 4.453 4.120 -0.004 0.000 0.301 208 V C -0.304 175.901 176.094 0.184 0.000 1.044 208 V CA -0.685 61.528 62.300 -0.144 0.000 0.874 208 V CB 1.694 33.391 31.823 -0.209 0.000 1.002 208 V HN 0.942 nan 8.190 nan 0.000 0.424 209 S N 2.252 118.181 115.700 0.381 0.000 2.550 209 S HA 0.836 5.304 4.470 -0.004 0.000 0.270 209 S C 0.280 175.135 174.600 0.425 0.000 1.145 209 S CA 0.261 58.769 58.200 0.513 0.000 0.852 209 S CB 2.017 65.569 63.200 0.586 0.000 1.119 209 S HN 2.346 nan 8.310 nan 0.000 0.465 210 G N 0.584 109.538 108.800 0.257 0.000 2.163 210 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.213 210 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.213 210 G C -0.274 174.751 174.900 0.208 0.000 0.991 210 G CA -0.023 45.187 45.100 0.184 0.000 0.653 210 G HN 1.720 nan 8.290 nan 0.000 0.518 211 F N -0.541 119.480 119.950 0.118 0.000 2.385 211 F HA 0.787 5.312 4.527 -0.004 0.000 0.336 211 F C 1.004 176.990 175.800 0.309 0.000 1.100 211 F CA -1.737 56.320 58.000 0.095 0.000 1.116 211 F CB 0.804 39.582 39.000 -0.369 0.000 1.166 211 F HN 0.006 nan 8.300 nan 0.000 0.511 212 Y N 2.224 122.755 120.300 0.385 0.000 2.314 212 Y HA 0.391 4.939 4.550 -0.004 0.000 0.294 212 Y C -1.888 174.310 175.900 0.497 0.000 1.139 212 Y CA -0.299 58.016 58.100 0.357 0.000 1.162 212 Y CB -0.587 38.024 38.460 0.252 0.000 1.121 212 Y HN 0.361 nan 8.280 nan 0.000 0.529 213 P HA 0.074 nan 4.420 nan 0.000 0.273 213 P C 0.000 177.594 177.300 0.489 0.000 1.319 213 P CA 0.373 63.744 63.100 0.451 0.000 0.885 213 P CB 0.881 32.794 31.700 0.356 0.000 1.015 214 K N 5.440 125.938 120.400 0.164 0.000 2.077 214 K HA -0.133 4.185 4.320 -0.004 0.000 0.213 214 K C -1.075 175.589 176.600 0.107 0.000 1.051 214 K CA 0.984 57.205 56.287 -0.110 0.000 0.929 214 K CB -1.491 30.543 32.500 -0.777 0.000 0.715 214 K HN 0.393 nan 8.250 nan 0.000 0.451 215 P HA -0.081 nan 4.420 nan 0.000 0.255 215 P C -0.770 176.647 177.300 0.194 0.000 1.173 215 P CA 0.542 63.685 63.100 0.072 0.000 0.780 215 P CB 0.853 32.570 31.700 0.028 0.000 0.758 216 V N 4.815 124.811 119.914 0.137 0.000 3.160 216 V HA 0.725 4.843 4.120 -0.004 0.000 0.310 216 V C -1.854 174.297 176.094 0.094 0.000 1.181 216 V CA -0.862 61.488 62.300 0.083 0.000 1.047 216 V CB 2.832 34.473 31.823 -0.303 0.000 1.068 216 V HN 0.580 nan 8.190 nan 0.000 0.441 217 W N 3.310 124.520 121.300 -0.150 0.000 2.802 217 W HA 0.737 5.394 4.660 -0.005 0.000 0.331 217 W C -1.905 174.509 176.519 -0.174 0.000 1.021 217 W CA -0.344 56.921 57.345 -0.134 0.000 1.259 217 W CB 1.760 31.164 29.460 -0.095 0.000 1.323 217 W HN 0.444 nan 8.180 nan 0.000 0.432 218 V N 5.480 125.034 119.914 -0.600 0.000 2.525 218 V HA 0.880 4.998 4.120 -0.004 0.000 0.299 218 V C -0.316 175.278 176.094 -0.833 0.000 1.034 218 V CA -0.806 61.131 62.300 -0.605 0.000 0.863 218 V CB 0.904 32.464 31.823 -0.438 0.000 0.999 218 V HN 0.434 nan 8.190 nan 0.000 0.423 219 K N 2.650 122.557 120.400 -0.823 0.000 2.468 219 K HA 0.507 4.825 4.320 -0.004 0.000 0.252 219 K C -0.960 175.440 176.600 -0.333 0.000 0.932 219 K CA -0.697 55.230 56.287 -0.599 0.000 0.794 219 K CB 1.276 33.337 32.500 -0.732 0.000 1.241 219 K HN 0.707 nan 8.250 nan 0.000 0.428 220 W N 4.155 125.300 121.300 -0.258 0.000 1.395 220 W HA 0.183 4.841 4.660 -0.004 0.000 0.451 220 W C 0.899 177.337 176.519 -0.136 0.000 0.619 220 W CA -0.419 56.811 57.345 -0.192 0.000 2.212 220 W CB -0.004 29.336 29.460 -0.200 0.000 1.537 220 W HN 0.625 nan 8.180 nan 0.000 0.275 221 M N 0.421 120.060 119.600 0.065 0.000 3.042 221 M HA 0.352 4.830 4.480 -0.004 0.000 0.283 221 M C 1.338 177.697 176.300 0.098 0.000 1.473 221 M CA 0.154 55.503 55.300 0.081 0.000 1.583 221 M CB -0.525 32.127 32.600 0.087 0.000 1.221 221 M HN 0.303 nan 8.290 nan 0.000 0.518 222 R N 3.682 124.269 120.500 0.145 0.000 2.107 222 R HA 0.096 4.434 4.340 -0.004 0.000 0.223 222 R C 1.339 177.710 176.300 0.118 0.000 1.138 222 R CA 1.522 57.717 56.100 0.157 0.000 0.900 222 R CB -1.814 28.559 30.300 0.122 0.000 0.814 222 R HN 0.866 nan 8.270 nan 0.000 0.437 223 G N 0.861 109.713 108.800 0.087 0.000 2.255 223 G HA2 0.154 4.111 3.960 -0.004 0.000 0.267 223 G HA3 0.154 4.111 3.960 -0.004 0.000 0.267 223 G C 0.622 175.567 174.900 0.076 0.000 1.177 223 G CA 0.327 45.472 45.100 0.076 0.000 1.027 223 G HN 0.743 nan 8.290 nan 0.000 0.437 224 E N 1.789 122.040 120.200 0.086 0.000 2.301 224 E HA -0.223 4.125 4.350 -0.004 0.000 0.202 224 E C 0.840 177.479 176.600 0.064 0.000 1.017 224 E CA 0.868 57.315 56.400 0.079 0.000 0.831 224 E CB 0.135 29.887 29.700 0.086 0.000 0.742 224 E HN 0.665 nan 8.360 nan 0.000 0.491 225 Q N 1.273 121.106 119.800 0.056 0.000 3.025 225 Q HA 0.002 4.340 4.340 -0.004 0.000 0.251 225 Q C -0.893 175.137 176.000 0.050 0.000 1.348 225 Q CA 0.350 56.180 55.803 0.045 0.000 0.906 225 Q CB -0.291 28.469 28.738 0.036 0.000 1.764 225 Q HN 0.105 nan 8.270 nan 0.000 0.535 226 E N -0.132 120.106 120.200 0.063 0.000 2.103 226 E HA -0.309 4.038 4.350 -0.004 0.000 0.186 226 E C -0.346 176.292 176.600 0.064 0.000 1.392 226 E CA 0.553 57.000 56.400 0.079 0.000 0.691 226 E CB -1.028 28.718 29.700 0.077 0.000 1.068 226 E HN 0.490 nan 8.360 nan 0.000 0.328 227 Q N 0.626 120.461 119.800 0.059 0.000 2.395 227 Q HA 0.059 4.396 4.340 -0.004 0.000 0.271 227 Q C 0.213 176.232 176.000 0.032 0.000 1.026 227 Q CA 0.879 56.707 55.803 0.042 0.000 0.900 227 Q CB 0.539 29.305 28.738 0.048 0.000 1.266 227 Q HN 0.481 nan 8.270 nan 0.000 0.430 228 Q N -0.293 119.512 119.800 0.009 0.000 3.177 228 Q HA 0.521 4.858 4.340 -0.004 0.000 0.339 228 Q C -0.135 175.845 176.000 -0.033 0.000 0.912 228 Q CA -0.249 55.548 55.803 -0.010 0.000 0.818 228 Q CB 1.102 29.837 28.738 -0.005 0.000 1.448 228 Q HN 0.928 nan 8.270 nan 0.000 0.489 229 G N 0.783 109.557 108.800 -0.044 0.000 2.176 229 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.252 229 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.252 229 G C -0.173 174.680 174.900 -0.078 0.000 1.024 229 G CA 0.414 45.477 45.100 -0.061 0.000 0.755 229 G HN 0.347 nan 8.290 nan 0.000 0.507 230 T N -0.648 113.866 114.554 -0.067 0.000 2.882 230 T HA 0.539 4.887 4.350 -0.004 0.000 0.287 230 T C 0.292 174.944 174.700 -0.079 0.000 1.014 230 T CA 0.199 62.263 62.100 -0.060 0.000 1.049 230 T CB 1.832 70.678 68.868 -0.036 0.000 1.001 230 T HN 0.344 nan 8.240 nan 0.000 0.525 231 Q N 2.277 122.033 119.800 -0.074 0.000 3.064 231 Q HA 0.297 4.634 4.340 -0.004 0.000 0.258 231 Q C -2.754 173.195 176.000 -0.085 0.000 0.972 231 Q CA -2.056 53.698 55.803 -0.082 0.000 0.761 231 Q CB 0.884 29.569 28.738 -0.087 0.000 1.281 231 Q HN 0.304 nan 8.270 nan 0.000 0.455 232 P HA 0.288 nan 4.420 nan 0.000 0.284 232 P C 0.249 177.488 177.300 -0.102 0.000 1.253 232 P CA -0.028 62.996 63.100 -0.126 0.000 0.800 232 P CB 1.551 33.151 31.700 -0.167 0.000 0.961 233 G N 2.433 111.172 108.800 -0.102 0.000 2.485 233 G HA2 0.200 4.157 3.960 -0.004 0.000 0.260 233 G HA3 0.200 4.157 3.960 -0.004 0.000 0.260 233 G C -0.592 174.272 174.900 -0.061 0.000 1.459 233 G CA -0.451 44.610 45.100 -0.065 0.000 1.060 233 G HN 0.532 nan 8.290 nan 0.000 0.546 234 D N -0.540 119.846 120.400 -0.023 0.000 2.198 234 D HA 0.305 4.942 4.640 -0.004 0.000 0.247 234 D C 0.081 176.392 176.300 0.018 0.000 1.010 234 D CA -0.476 53.516 54.000 -0.013 0.000 0.880 234 D CB 1.948 42.752 40.800 0.007 0.000 1.209 234 D HN 0.215 nan 8.370 nan 0.000 0.451 235 I N 1.261 121.837 120.570 0.010 0.000 2.581 235 I HA -0.029 4.138 4.170 -0.004 0.000 0.285 235 I C -0.142 176.112 176.117 0.228 0.000 1.129 235 I CA 0.087 61.437 61.300 0.084 0.000 1.397 235 I CB -0.159 37.812 38.000 -0.049 0.000 1.399 235 I HN 0.035 nan 8.210 nan 0.000 0.537 236 L N 9.218 130.660 121.223 0.365 0.000 2.330 236 L HA 0.620 4.958 4.340 -0.004 0.000 0.271 236 L C -2.332 174.786 176.870 0.414 0.000 1.013 236 L CA -1.712 53.367 54.840 0.397 0.000 0.816 236 L CB 1.278 43.538 42.059 0.335 0.000 1.287 236 L HN 0.364 nan 8.230 nan 0.000 0.435 237 P HA 0.271 nan 4.420 nan 0.000 0.284 237 P C -1.423 175.766 177.300 -0.184 0.000 1.258 237 P CA -0.621 62.306 63.100 -0.289 0.000 0.824 237 P CB 1.120 32.549 31.700 -0.451 0.000 1.038 238 N N 0.236 118.771 118.700 -0.274 0.000 2.478 238 N HA 0.273 5.010 4.740 -0.004 0.000 0.275 238 N C 1.331 176.738 175.510 -0.171 0.000 1.221 238 N CA -0.568 52.381 53.050 -0.167 0.000 0.979 238 N CB 1.077 39.490 38.487 -0.123 0.000 1.202 238 N HN 0.349 nan 8.380 nan 0.000 0.564 239 A N 0.529 123.285 122.820 -0.106 0.000 1.902 239 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 239 A C 0.627 178.159 177.584 -0.087 0.000 1.181 239 A CA 1.689 53.676 52.037 -0.083 0.000 0.623 239 A CB -0.651 18.316 19.000 -0.055 0.000 0.818 239 A HN 0.786 nan 8.150 nan 0.000 0.443 240 D N 0.671 121.022 120.400 -0.081 0.000 3.085 240 D HA 0.135 4.773 4.640 -0.004 0.000 0.243 240 D C 0.279 176.533 176.300 -0.075 0.000 1.232 240 D CA 0.305 54.272 54.000 -0.056 0.000 0.913 240 D CB -1.228 39.558 40.800 -0.024 0.000 1.108 240 D HN 0.710 nan 8.370 nan 0.000 0.468 241 E N -1.101 119.015 120.200 -0.140 0.000 2.282 241 E HA -0.330 4.018 4.350 -0.004 0.000 0.228 241 E C -0.699 175.709 176.600 -0.319 0.000 1.314 241 E CA 0.951 57.218 56.400 -0.222 0.000 0.716 241 E CB -2.673 27.006 29.700 -0.035 0.000 1.167 241 E HN 0.548 nan 8.360 nan 0.000 0.372 242 T N -3.337 110.985 114.554 -0.388 0.000 2.937 242 T HA 0.668 5.016 4.350 -0.004 0.000 0.283 242 T C -0.245 173.997 174.700 -0.764 0.000 1.012 242 T CA -0.819 61.026 62.100 -0.424 0.000 0.997 242 T CB 1.052 69.833 68.868 -0.145 0.000 1.136 242 T HN 0.326 nan 8.240 nan 0.000 0.551 243 W N -0.364 120.601 121.300 -0.560 0.000 2.799 243 W HA 0.642 5.301 4.660 -0.003 0.000 0.349 243 W C -1.203 175.004 176.519 -0.520 0.000 1.100 243 W CA -1.061 55.900 57.345 -0.639 0.000 1.174 243 W CB 1.452 30.392 29.460 -0.867 0.000 1.427 243 W HN 0.793 nan 8.180 nan 0.000 0.547 244 Y N 2.896 123.243 120.300 0.078 0.000 2.373 244 Y HA 0.699 5.247 4.550 -0.003 0.000 0.336 244 Y C -1.816 174.241 175.900 0.262 0.000 0.979 244 Y CA -1.377 56.840 58.100 0.195 0.000 1.080 244 Y CB 1.018 39.560 38.460 0.136 0.000 1.190 244 Y HN 0.369 nan 8.280 nan 0.000 0.446 245 L N 6.417 127.433 121.223 -0.345 0.000 2.370 245 L HA 0.700 5.037 4.340 -0.004 0.000 0.266 245 L C -1.428 175.001 176.870 -0.735 0.000 1.002 245 L CA -0.787 53.798 54.840 -0.425 0.000 0.818 245 L CB 2.049 44.022 42.059 -0.143 0.000 1.325 245 L HN 0.775 nan 8.230 nan 0.000 0.418 246 R N 3.493 123.676 120.500 -0.528 0.000 2.539 246 R HA 0.801 5.139 4.340 -0.004 0.000 0.295 246 R C -1.755 174.382 176.300 -0.272 0.000 1.138 246 R CA -0.354 55.486 56.100 -0.435 0.000 0.936 246 R CB 1.306 31.418 30.300 -0.314 0.000 1.182 246 R HN 0.824 nan 8.270 nan 0.000 0.459 247 A N 2.496 125.165 122.820 -0.253 0.000 2.325 247 A HA 0.697 5.014 4.320 -0.004 0.000 0.333 247 A C -0.355 177.247 177.584 0.030 0.000 1.155 247 A CA -0.531 51.426 52.037 -0.133 0.000 0.814 247 A CB 1.444 20.337 19.000 -0.178 0.000 1.206 247 A HN 0.738 nan 8.150 nan 0.000 0.482 248 T N -0.861 113.711 114.554 0.030 0.000 2.916 248 T HA 0.712 5.060 4.350 -0.004 0.000 0.292 248 T C -1.009 173.571 174.700 -0.199 0.000 1.055 248 T CA -0.665 61.409 62.100 -0.043 0.000 1.009 248 T CB 1.382 70.184 68.868 -0.110 0.000 1.118 248 T HN 1.009 nan 8.240 nan 0.000 0.497 249 L N 1.359 122.282 121.223 -0.500 0.000 2.464 249 L HA 0.615 4.953 4.340 -0.004 0.000 0.266 249 L C -1.600 174.992 176.870 -0.463 0.000 0.965 249 L CA -0.406 54.105 54.840 -0.548 0.000 0.833 249 L CB 2.198 43.713 42.059 -0.906 0.000 1.296 249 L HN 0.874 nan 8.230 nan 0.000 0.405 250 D N 3.873 124.089 120.400 -0.307 0.000 2.479 250 D HA 0.436 5.073 4.640 -0.004 0.000 0.218 250 D C -0.741 175.419 176.300 -0.233 0.000 1.131 250 D CA -0.022 53.833 54.000 -0.241 0.000 0.916 250 D CB 0.469 41.172 40.800 -0.161 0.000 1.022 250 D HN 0.277 nan 8.370 nan 0.000 0.515 251 V N 2.279 122.025 119.914 -0.279 0.000 2.966 251 V HA 0.448 4.566 4.120 -0.004 0.000 0.317 251 V C 0.440 176.435 176.094 -0.164 0.000 1.070 251 V CA -1.239 60.919 62.300 -0.236 0.000 1.008 251 V CB 1.658 33.294 31.823 -0.312 0.000 1.070 251 V HN 0.287 nan 8.190 nan 0.000 0.457 252 V N 2.000 121.844 119.914 -0.117 0.000 2.509 252 V HA 0.625 4.743 4.120 -0.004 0.000 0.284 252 V C 1.419 177.480 176.094 -0.056 0.000 1.047 252 V CA 0.451 62.706 62.300 -0.074 0.000 0.952 252 V CB 0.853 32.645 31.823 -0.051 0.000 0.988 252 V HN 1.160 nan 8.190 nan 0.000 0.469 253 A N 4.946 127.749 122.820 -0.029 0.000 1.927 253 A HA -0.092 4.226 4.320 -0.004 0.000 0.220 253 A C 2.037 179.640 177.584 0.031 0.000 1.185 253 A CA 2.273 54.316 52.037 0.011 0.000 0.639 253 A CB -1.270 17.747 19.000 0.029 0.000 0.820 253 A HN 1.618 nan 8.150 nan 0.000 0.451 254 G N -0.389 108.421 108.800 0.017 0.000 2.625 254 G HA2 0.038 3.996 3.960 -0.004 0.000 0.214 254 G HA3 0.038 3.996 3.960 -0.004 0.000 0.214 254 G C 0.837 175.753 174.900 0.027 0.000 1.132 254 G CA 0.949 46.065 45.100 0.025 0.000 0.782 254 G HN 0.852 nan 8.290 nan 0.000 0.538 255 E N -1.128 119.080 120.200 0.012 0.000 2.968 255 E HA 0.508 4.855 4.350 -0.004 0.000 0.202 255 E C 1.403 178.003 176.600 0.001 0.000 0.979 255 E CA 0.093 56.499 56.400 0.011 0.000 1.192 255 E CB 0.490 30.184 29.700 -0.009 0.000 1.059 255 E HN 0.106 nan 8.360 nan 0.000 0.470 256 A N 1.060 123.894 122.820 0.023 0.000 2.239 256 A HA 0.354 4.672 4.320 -0.004 0.000 0.209 256 A C 1.373 179.082 177.584 0.208 0.000 1.171 256 A CA 0.537 52.589 52.037 0.025 0.000 0.768 256 A CB -0.223 18.832 19.000 0.092 0.000 0.790 256 A HN 0.429 nan 8.150 nan 0.000 0.478 257 A N -0.602 122.320 122.820 0.171 0.000 2.488 257 A HA 0.463 4.780 4.320 -0.004 0.000 0.249 257 A C 1.476 179.167 177.584 0.179 0.000 1.083 257 A CA 0.404 52.551 52.037 0.184 0.000 0.768 257 A CB -0.709 18.362 19.000 0.119 0.000 1.017 257 A HN 1.907 nan 8.150 nan 0.000 0.496 258 G N 1.528 110.466 108.800 0.229 0.000 2.221 258 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.265 258 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.265 258 G C -0.036 175.026 174.900 0.269 0.000 1.041 258 G CA 0.352 45.597 45.100 0.241 0.000 0.807 258 G HN 0.705 nan 8.290 nan 0.000 0.502 259 L N -0.198 121.212 121.223 0.311 0.000 2.379 259 L HA 0.757 5.094 4.340 -0.004 0.000 0.269 259 L C 0.569 177.652 176.870 0.355 0.000 1.084 259 L CA -0.298 54.721 54.840 0.299 0.000 0.802 259 L CB 1.765 43.928 42.059 0.174 0.000 1.175 259 L HN 0.237 nan 8.230 nan 0.000 0.448 260 S N 0.687 116.550 115.700 0.271 0.000 2.548 260 S HA 0.357 4.824 4.470 -0.004 0.000 0.276 260 S C -1.368 173.051 174.600 -0.302 0.000 1.129 260 S CA -0.471 57.663 58.200 -0.110 0.000 0.931 260 S CB 1.557 64.653 63.200 -0.172 0.000 1.068 260 S HN 0.694 nan 8.310 nan 0.000 0.480 261 c N 6.453 124.674 118.600 -0.631 0.000 2.291 261 c HA 0.658 5.226 4.570 -0.004 0.000 0.322 261 c C -0.496 173.309 174.090 -0.475 0.000 1.205 261 c CA -0.653 55.178 56.329 -0.831 0.000 1.495 261 c CB -0.610 41.146 42.510 -1.256 0.000 2.127 261 c HN 0.841 nan 8.230 nan 0.000 0.452 262 R N 4.714 125.027 120.500 -0.311 0.000 2.312 262 R HA 0.576 4.914 4.340 -0.004 0.000 0.311 262 R C -0.995 175.255 176.300 -0.082 0.000 1.004 262 R CA -0.456 55.571 56.100 -0.121 0.000 0.902 262 R CB 1.397 31.735 30.300 0.063 0.000 1.073 262 R HN 0.544 nan 8.270 nan 0.000 0.457 263 V N 3.946 123.829 119.914 -0.051 0.000 2.334 263 V HA 0.282 4.400 4.120 -0.004 0.000 0.281 263 V C 0.238 176.379 176.094 0.079 0.000 1.016 263 V CA -0.735 61.545 62.300 -0.034 0.000 0.832 263 V CB 1.480 33.224 31.823 -0.132 0.000 0.999 263 V HN 0.525 nan 8.190 nan 0.000 0.439 264 K N 4.294 124.831 120.400 0.227 0.000 2.183 264 K HA 0.563 4.881 4.320 -0.004 0.000 0.274 264 K C -0.731 175.960 176.600 0.152 0.000 1.009 264 K CA -0.546 55.830 56.287 0.148 0.000 0.888 264 K CB 1.145 33.675 32.500 0.050 0.000 1.078 264 K HN 0.800 nan 8.250 nan 0.000 0.459 265 H N 0.303 119.356 119.070 -0.028 0.000 3.064 265 H HA 0.008 4.562 4.556 -0.004 0.000 0.352 265 H C 0.535 175.869 175.328 0.010 0.000 1.260 265 H CA -0.223 55.809 56.048 -0.027 0.000 1.160 265 H CB 1.858 31.575 29.762 -0.076 0.000 1.879 265 H HN 0.685 nan 8.280 nan 0.000 0.544 266 S N 1.510 116.856 115.700 -0.590 0.000 2.400 266 S HA -0.210 4.258 4.470 -0.004 0.000 0.232 266 S C 1.814 176.289 174.600 -0.209 0.000 1.025 266 S CA 1.446 59.435 58.200 -0.351 0.000 0.993 266 S CB -0.454 62.561 63.200 -0.308 0.000 0.808 266 S HN 0.562 nan 8.310 nan 0.000 0.478 267 S N 1.106 116.686 115.700 -0.199 0.000 2.603 267 S HA 0.250 4.718 4.470 -0.004 0.000 0.229 267 S C 0.392 175.062 174.600 0.117 0.000 0.972 267 S CA -0.354 57.907 58.200 0.103 0.000 0.935 267 S CB -0.784 62.627 63.200 0.352 0.000 0.769 267 S HN 0.509 nan 8.310 nan 0.000 0.536 268 L N 1.094 122.364 121.223 0.078 0.000 2.334 268 L HA 0.573 4.911 4.340 -0.004 0.000 0.273 268 L C 0.781 177.665 176.870 0.022 0.000 1.013 268 L CA -0.995 53.883 54.840 0.063 0.000 0.816 268 L CB 1.127 43.228 42.059 0.071 0.000 1.278 268 L HN -0.003 nan 8.230 nan 0.000 0.431 269 E N 1.645 121.858 120.200 0.021 0.000 3.753 269 E HA 0.100 4.448 4.350 -0.004 0.000 0.554 269 E C 0.864 177.463 176.600 -0.003 0.000 0.301 269 E CA 0.135 56.539 56.400 0.006 0.000 3.317 269 E CB -0.032 29.674 29.700 0.010 0.000 2.350 269 E HN 0.750 nan 8.360 nan 0.000 0.382 270 G N 1.217 110.015 108.800 -0.003 0.000 3.180 270 G HA2 0.013 3.971 3.960 -0.004 0.000 0.252 270 G HA3 0.013 3.971 3.960 -0.004 0.000 0.252 270 G C 0.162 175.062 174.900 0.000 0.000 0.871 270 G CA 0.236 45.332 45.100 -0.007 0.000 1.979 270 G HN 0.004 nan 8.290 nan 0.000 0.624 271 Q N 0.652 120.453 119.800 0.002 0.000 2.403 271 Q HA 0.161 4.499 4.340 -0.004 0.000 0.267 271 Q C -2.116 173.891 176.000 0.012 0.000 0.991 271 Q CA -0.530 55.280 55.803 0.013 0.000 0.906 271 Q CB 2.234 30.987 28.738 0.025 0.000 1.422 271 Q HN 0.227 nan 8.270 nan 0.000 0.400 272 D N 3.356 123.763 120.400 0.012 0.000 2.342 272 D HA 0.466 5.104 4.640 -0.004 0.000 0.243 272 D C 0.110 176.417 176.300 0.011 0.000 1.019 272 D CA -0.430 53.578 54.000 0.013 0.000 0.864 272 D CB 1.593 42.398 40.800 0.009 0.000 1.315 272 D HN 0.529 nan 8.370 nan 0.000 0.468 273 I N 1.734 122.305 120.570 0.002 0.000 2.406 273 I HA 0.038 4.206 4.170 -0.004 0.000 0.293 273 I C -0.207 175.873 176.117 -0.062 0.000 1.101 273 I CA -0.185 61.109 61.300 -0.010 0.000 1.334 273 I CB 0.339 38.335 38.000 -0.007 0.000 1.421 273 I HN -0.115 nan 8.210 nan 0.000 0.513 274 V N 8.177 128.058 119.914 -0.056 0.000 2.357 274 V HA 0.398 4.515 4.120 -0.004 0.000 0.284 274 V C 0.063 176.056 176.094 -0.169 0.000 1.018 274 V CA -0.520 61.682 62.300 -0.164 0.000 0.841 274 V CB 1.675 33.413 31.823 -0.141 0.000 0.991 274 V HN 0.515 nan 8.190 nan 0.000 0.437 275 L N 4.947 126.016 121.223 -0.258 0.000 2.317 275 L HA 0.618 4.955 4.340 -0.004 0.000 0.281 275 L C -1.065 175.678 176.870 -0.211 0.000 1.024 275 L CA -0.583 54.184 54.840 -0.123 0.000 0.810 275 L CB 1.885 43.916 42.059 -0.046 0.000 1.240 275 L HN 0.532 nan 8.230 nan 0.000 0.427 276 Y N 1.612 121.982 120.300 0.116 0.000 2.446 276 Y HA 0.322 4.870 4.550 -0.004 0.000 0.338 276 Y C -0.120 175.947 175.900 0.278 0.000 1.055 276 Y CA -0.281 57.928 58.100 0.183 0.000 1.101 276 Y CB 1.933 40.469 38.460 0.127 0.000 1.221 276 Y HN 0.513 nan 8.280 nan 0.000 0.460 277 W N 0.000 121.479 121.300 0.298 0.000 2.388 277 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 277 W CA 0.000 57.486 57.345 0.234 0.000 1.226 277 W CB 0.000 29.618 29.460 0.263 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535