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 2ak2_1_A DATA FIRST_RESID 14 DATA SEQUENCE PKGVRAVLLG PPGAGKGTQA PKLAKNFCVc HLATGDMLRA MVASGSELGK DATA SEQUENCE KLKATMDAGK LVSDEMVLEL IEKNLETPPc KNGFLLDGFP RTVRQAEMLD DATA SEQUENCE DLMEKRKEKL DSVIEFSIPD SLLIRRITGR LIHPQSGRSY HEEFNPPKEP DATA SEQUENCE MKDDITGEPL IRRSDDNKKA LKIRLEAYHT QTTPLVEYYS KRGIHSAIDA DATA SEQUENCE SQTPDVVFAS ILAAFSKATS 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.323 177.300 0.039 0.000 1.155 14 P CA 0.000 63.120 63.100 0.033 0.000 0.800 14 P CB 0.000 31.720 31.700 0.034 0.000 0.726 15 K N 0.324 120.742 120.400 0.029 0.000 2.511 15 K HA 0.447 4.819 4.320 0.088 0.000 0.280 15 K C 0.431 177.050 176.600 0.031 0.000 1.008 15 K CA 0.451 56.748 56.287 0.016 0.000 1.050 15 K CB 0.295 32.796 32.500 0.002 0.000 0.889 15 K HN 0.563 nan 8.250 nan 0.000 0.484 16 G N 2.286 111.086 108.800 -0.000 0.000 3.411 16 G HA2 0.409 4.421 3.960 0.088 0.000 0.186 16 G HA3 0.409 4.421 3.960 0.088 0.000 0.186 16 G C -0.808 173.976 174.900 -0.193 0.000 1.766 16 G CA -0.191 44.906 45.100 -0.006 0.000 0.971 16 G HN 0.597 nan 8.290 nan 0.000 0.590 17 V N -0.830 118.871 119.914 -0.355 0.000 3.147 17 V HA 0.705 4.878 4.120 0.088 0.000 0.299 17 V C -1.630 174.075 176.094 -0.648 0.000 1.302 17 V CA -0.980 60.958 62.300 -0.602 0.000 1.015 17 V CB 2.344 33.505 31.823 -1.104 0.000 1.086 17 V HN 0.595 nan 8.190 nan 0.000 0.437 18 R N 3.091 123.165 120.500 -0.711 0.000 2.388 18 R HA 0.848 5.241 4.340 0.088 0.000 0.314 18 R C -0.765 175.064 176.300 -0.786 0.000 0.959 18 R CA 0.007 55.489 56.100 -1.030 0.000 0.851 18 R CB 1.742 31.584 30.300 -0.763 0.000 1.168 18 R HN 0.983 nan 8.270 nan 0.000 0.472 19 A N 2.374 124.756 122.820 -0.729 0.000 2.539 19 A HA 0.674 5.047 4.320 0.088 0.000 0.296 19 A C -1.219 176.323 177.584 -0.070 0.000 1.073 19 A CA -0.608 51.203 52.037 -0.375 0.000 0.700 19 A CB 1.863 20.560 19.000 -0.506 0.000 1.296 19 A HN 0.366 nan 8.150 nan 0.000 0.405 20 V N 1.692 121.611 119.914 0.008 0.000 2.513 20 V HA 0.498 4.670 4.120 0.088 0.000 0.299 20 V C -0.515 175.659 176.094 0.133 0.000 1.035 20 V CA -0.387 61.975 62.300 0.103 0.000 0.889 20 V CB 1.509 33.344 31.823 0.020 0.000 0.988 20 V HN 0.710 nan 8.190 nan 0.000 0.440 21 L N 5.847 127.177 121.223 0.179 0.000 2.298 21 L HA 0.595 4.987 4.340 0.088 0.000 0.284 21 L C -0.760 176.199 176.870 0.147 0.000 1.013 21 L CA -0.269 54.690 54.840 0.199 0.000 0.824 21 L CB 1.375 43.544 42.059 0.183 0.000 1.221 21 L HN 0.392 nan 8.230 nan 0.000 0.418 22 L N 2.767 124.107 121.223 0.196 0.000 2.334 22 L HA 0.970 5.362 4.340 0.088 0.000 0.273 22 L C 0.211 177.202 176.870 0.200 0.000 1.013 22 L CA -0.640 54.318 54.840 0.196 0.000 0.816 22 L CB 2.096 44.302 42.059 0.246 0.000 1.278 22 L HN 0.719 nan 8.230 nan 0.000 0.431 23 G N 1.573 110.465 108.800 0.155 0.000 2.404 23 G HA2 0.352 4.365 3.960 0.088 0.000 0.298 23 G HA3 0.352 4.365 3.960 0.088 0.000 0.298 23 G C -3.276 171.451 174.900 -0.287 0.000 1.577 23 G CA -0.611 44.503 45.100 0.023 0.000 0.847 23 G HN 0.282 nan 8.290 nan 0.000 0.598 24 P HA 0.347 nan 4.420 nan 0.000 0.272 24 P C -2.730 174.276 177.300 -0.490 0.000 1.240 24 P CA -1.119 61.322 63.100 -1.098 0.000 0.791 24 P CB 0.232 31.357 31.700 -0.958 0.000 0.978 25 P HA 0.156 nan 4.420 nan 0.000 0.271 25 P C 0.882 178.071 177.300 -0.185 0.000 1.216 25 P CA 0.975 63.950 63.100 -0.208 0.000 0.771 25 P CB -0.082 31.535 31.700 -0.139 0.000 0.864 26 G N 2.399 111.108 108.800 -0.152 0.000 2.157 26 G HA2 -0.265 3.748 3.960 0.088 0.000 0.248 26 G HA3 -0.265 3.748 3.960 0.088 0.000 0.248 26 G C 0.951 175.756 174.900 -0.158 0.000 0.979 26 G CA 0.226 45.248 45.100 -0.131 0.000 0.650 26 G HN 0.680 nan 8.290 nan 0.000 0.529 27 A N -0.262 122.451 122.820 -0.178 0.000 2.169 27 A HA 0.567 4.939 4.320 0.088 0.000 0.212 27 A C 2.478 180.023 177.584 -0.065 0.000 1.153 27 A CA 2.001 53.961 52.037 -0.128 0.000 0.756 27 A CB -0.298 18.640 19.000 -0.104 0.000 0.813 27 A HN 2.448 nan 8.150 nan 0.000 0.471 28 G N -0.742 107.978 108.800 -0.133 0.000 2.138 28 G HA2 -0.214 3.799 3.960 0.088 0.000 0.193 28 G HA3 -0.214 3.799 3.960 0.088 0.000 0.193 28 G C 0.832 175.644 174.900 -0.146 0.000 0.998 28 G CA 0.529 45.589 45.100 -0.067 0.000 0.668 28 G HN 0.446 nan 8.290 nan 0.000 0.516 29 K N 0.113 120.243 120.400 -0.451 0.000 2.002 29 K HA -0.001 4.371 4.320 0.088 0.000 0.209 29 K C 2.738 179.235 176.600 -0.172 0.000 1.048 29 K CA 1.331 57.293 56.287 -0.542 0.000 0.930 29 K CB -0.393 31.760 32.500 -0.579 0.000 0.714 29 K HN 0.382 nan 8.250 nan 0.000 0.438 30 G N 0.484 109.215 108.800 -0.115 0.000 2.479 30 G HA2 -0.230 3.783 3.960 0.088 0.000 0.220 30 G HA3 -0.230 3.783 3.960 0.088 0.000 0.220 30 G C 1.390 176.263 174.900 -0.045 0.000 1.115 30 G CA 1.239 46.318 45.100 -0.035 0.000 0.757 30 G HN 0.236 nan 8.290 nan 0.000 0.560 31 T N 0.297 114.826 114.554 -0.041 0.000 2.851 31 T HA -0.028 4.375 4.350 0.088 0.000 0.262 31 T C 2.517 177.214 174.700 -0.005 0.000 1.043 31 T CA 0.991 63.074 62.100 -0.028 0.000 1.140 31 T CB -0.033 68.822 68.868 -0.021 0.000 0.872 31 T HN 0.176 nan 8.240 nan 0.000 0.446 32 Q N 0.912 120.747 119.800 0.058 0.000 2.062 32 Q HA 0.159 4.552 4.340 0.088 0.000 0.196 32 Q C 2.801 178.868 176.000 0.112 0.000 0.967 32 Q CA 1.206 57.103 55.803 0.156 0.000 0.832 32 Q CB -0.797 28.125 28.738 0.306 0.000 0.899 32 Q HN 0.503 nan 8.270 nan 0.000 0.442 33 A N 2.631 125.458 122.820 0.012 0.000 1.909 33 A HA -0.206 4.166 4.320 0.088 0.000 0.221 33 A C -0.232 177.201 177.584 -0.251 0.000 1.223 33 A CA 2.308 54.277 52.037 -0.113 0.000 0.658 33 A CB -1.797 17.056 19.000 -0.244 0.000 0.831 33 A HN 0.330 nan 8.150 nan 0.000 0.462 34 P HA -0.103 nan 4.420 nan 0.000 0.223 34 P C 0.962 178.257 177.300 -0.008 0.000 1.151 34 P CA 1.364 64.341 63.100 -0.205 0.000 0.787 34 P CB -0.059 31.549 31.700 -0.154 0.000 0.788 35 K N -0.261 120.162 120.400 0.039 0.000 2.076 35 K HA 0.031 4.404 4.320 0.088 0.000 0.204 35 K C 2.328 179.119 176.600 0.318 0.000 1.051 35 K CA 0.850 57.192 56.287 0.092 0.000 0.949 35 K CB -0.484 31.991 32.500 -0.042 0.000 0.726 35 K HN 0.136 nan 8.250 nan 0.000 0.443 36 L N 0.609 122.091 121.223 0.432 0.000 2.093 36 L HA -0.151 4.242 4.340 0.088 0.000 0.208 36 L C 2.546 179.686 176.870 0.451 0.000 1.085 36 L CA 1.031 56.166 54.840 0.491 0.000 0.755 36 L CB -0.499 41.823 42.059 0.438 0.000 0.904 36 L HN 0.188 nan 8.230 nan 0.000 0.435 37 A N -0.015 122.983 122.820 0.298 0.000 1.933 37 A HA -0.211 4.162 4.320 0.088 0.000 0.218 37 A C 2.336 180.042 177.584 0.203 0.000 1.175 37 A CA 1.601 53.792 52.037 0.257 0.000 0.628 37 A CB -0.302 18.821 19.000 0.204 0.000 0.814 37 A HN 0.305 nan 8.150 nan 0.000 0.444 38 K N -0.428 120.060 120.400 0.146 0.000 2.057 38 K HA -0.121 4.252 4.320 0.088 0.000 0.206 38 K C 2.046 178.681 176.600 0.059 0.000 1.050 38 K CA 1.126 57.467 56.287 0.090 0.000 0.935 38 K CB -0.245 32.289 32.500 0.056 0.000 0.715 38 K HN 0.511 nan 8.250 nan 0.000 0.439 39 N N 0.236 118.960 118.700 0.041 0.000 2.149 39 N HA -0.147 4.645 4.740 0.088 0.000 0.188 39 N C 0.848 176.164 175.510 -0.324 0.000 1.019 39 N CA 1.296 54.253 53.050 -0.156 0.000 0.857 39 N CB 0.100 38.461 38.487 -0.211 0.000 0.997 39 N HN 0.079 nan 8.380 nan 0.000 0.426 40 F N -0.079 119.921 119.950 0.084 0.000 2.653 40 F HA 0.318 4.898 4.527 0.087 0.000 0.304 40 F C 0.949 176.764 175.800 0.025 0.000 1.092 40 F CA -0.437 57.587 58.000 0.040 0.000 1.279 40 F CB -0.283 38.725 39.000 0.014 0.000 1.044 40 F HN -0.060 nan 8.300 nan 0.000 0.564 41 C N 1.773 121.171 119.300 0.164 0.000 4.028 41 C HA -0.075 4.437 4.460 0.088 0.000 0.300 41 C C 0.766 175.829 174.990 0.121 0.000 1.399 41 C CA -0.137 58.951 59.018 0.116 0.000 2.051 41 C CB -3.303 24.485 27.740 0.079 0.000 1.318 41 C HN 0.326 nan 8.230 nan 0.000 0.696 42 V N -1.966 118.038 119.914 0.150 0.000 3.103 42 V HA 0.904 5.076 4.120 0.088 0.000 0.318 42 V C 0.618 176.804 176.094 0.153 0.000 1.114 42 V CA -0.469 61.908 62.300 0.127 0.000 1.020 42 V CB 1.533 33.405 31.823 0.082 0.000 1.085 42 V HN 0.882 nan 8.190 nan 0.000 0.446 43 c N 1.224 119.923 118.600 0.165 0.000 2.401 43 c HA 0.577 5.200 4.570 0.088 0.000 0.365 43 c C 0.380 174.610 174.090 0.234 0.000 1.250 43 c CA -0.474 55.958 56.329 0.172 0.000 2.131 43 c CB -0.683 41.904 42.510 0.128 0.000 2.445 43 c HN 1.197 nan 8.230 nan 0.000 0.550 44 H N 3.371 122.508 119.070 0.112 0.000 2.652 44 H HA 0.466 5.074 4.556 0.086 0.000 0.298 44 H C -1.084 174.295 175.328 0.085 0.000 1.076 44 H CA -0.511 55.604 56.048 0.113 0.000 1.360 44 H CB 0.489 30.309 29.762 0.097 0.000 1.421 44 H HN 0.762 nan 8.280 nan 0.000 0.464 45 L N 5.554 126.705 121.223 -0.119 0.000 2.295 45 L HA 0.496 4.889 4.340 0.088 0.000 0.281 45 L C -0.292 176.420 176.870 -0.264 0.000 1.018 45 L CA -0.622 54.098 54.840 -0.200 0.000 0.841 45 L CB 1.315 43.324 42.059 -0.083 0.000 1.218 45 L HN 0.599 nan 8.230 nan 0.000 0.424 46 A N 1.249 123.858 122.820 -0.351 0.000 2.350 46 A HA 0.569 4.941 4.320 0.088 0.000 0.324 46 A C 0.959 178.461 177.584 -0.137 0.000 1.118 46 A CA -0.214 51.701 52.037 -0.204 0.000 0.783 46 A CB 1.353 20.220 19.000 -0.221 0.000 1.236 46 A HN 0.802 nan 8.150 nan 0.000 0.457 47 T N 0.116 114.624 114.554 -0.077 0.000 2.746 47 T HA -0.099 4.303 4.350 0.088 0.000 0.267 47 T C 1.874 176.535 174.700 -0.066 0.000 1.039 47 T CA 1.971 64.019 62.100 -0.087 0.000 1.142 47 T CB -0.703 68.147 68.868 -0.029 0.000 0.866 47 T HN 0.988 nan 8.240 nan 0.000 0.444 48 G N 1.671 110.448 108.800 -0.039 0.000 2.418 48 G HA2 -0.194 3.818 3.960 0.088 0.000 0.217 48 G HA3 -0.194 3.818 3.960 0.088 0.000 0.217 48 G C 1.366 176.240 174.900 -0.042 0.000 1.158 48 G CA 1.025 46.108 45.100 -0.030 0.000 0.771 48 G HN 0.479 nan 8.290 nan 0.000 0.545 49 D N 0.243 120.609 120.400 -0.057 0.000 2.149 49 D HA -0.015 4.678 4.640 0.088 0.000 0.201 49 D C 2.625 178.882 176.300 -0.072 0.000 0.972 49 D CA 0.583 54.547 54.000 -0.060 0.000 0.835 49 D CB -0.216 40.539 40.800 -0.075 0.000 0.966 49 D HN 0.299 nan 8.370 nan 0.000 0.476 50 M N -0.025 119.517 119.600 -0.096 0.000 2.132 50 M HA -0.076 4.456 4.480 0.088 0.000 0.263 50 M C 2.242 178.492 176.300 -0.083 0.000 1.065 50 M CA 0.936 56.174 55.300 -0.103 0.000 1.122 50 M CB -0.178 32.336 32.600 -0.144 0.000 1.365 50 M HN 0.001 nan 8.290 nan 0.000 0.411 51 L N -0.534 120.644 121.223 -0.076 0.000 1.994 51 L HA -0.217 4.176 4.340 0.088 0.000 0.208 51 L C 2.670 179.514 176.870 -0.044 0.000 1.071 51 L CA 1.442 56.247 54.840 -0.059 0.000 0.745 51 L CB -0.623 41.408 42.059 -0.048 0.000 0.892 51 L HN 0.246 nan 8.230 nan 0.000 0.431 52 R N -0.290 120.187 120.500 -0.038 0.000 2.091 52 R HA -0.191 4.202 4.340 0.088 0.000 0.238 52 R C 2.374 178.657 176.300 -0.029 0.000 1.136 52 R CA 1.505 57.588 56.100 -0.029 0.000 0.959 52 R CB -0.477 29.809 30.300 -0.023 0.000 0.856 52 R HN 0.404 nan 8.270 nan 0.000 0.437 53 A N 0.589 123.388 122.820 -0.035 0.000 1.873 53 A HA -0.192 4.181 4.320 0.088 0.000 0.215 53 A C 2.066 179.630 177.584 -0.033 0.000 1.186 53 A CA 1.319 53.337 52.037 -0.032 0.000 0.616 53 A CB -0.372 18.606 19.000 -0.037 0.000 0.823 53 A HN 0.204 nan 8.150 nan 0.000 0.442 54 M N -0.152 119.424 119.600 -0.041 0.000 2.117 54 M HA -0.076 4.456 4.480 0.088 0.000 0.262 54 M C 1.951 178.232 176.300 -0.032 0.000 1.065 54 M CA 1.605 56.881 55.300 -0.040 0.000 1.114 54 M CB -0.702 31.868 32.600 -0.051 0.000 1.361 54 M HN 0.124 nan 8.290 nan 0.000 0.408 55 V N 0.339 120.236 119.914 -0.030 0.000 2.287 55 V HA -0.299 3.873 4.120 0.088 0.000 0.248 55 V C 2.543 178.625 176.094 -0.019 0.000 1.053 55 V CA 1.987 64.273 62.300 -0.023 0.000 1.027 55 V CB -1.626 30.184 31.823 -0.022 0.000 0.646 55 V HN 0.631 nan 8.190 nan 0.000 0.447 56 A N 0.683 123.492 122.820 -0.019 0.000 1.908 56 A HA -0.246 4.127 4.320 0.088 0.000 0.218 56 A C 2.540 180.115 177.584 -0.015 0.000 1.181 56 A CA 2.454 54.482 52.037 -0.015 0.000 0.627 56 A CB -0.949 18.043 19.000 -0.014 0.000 0.818 56 A HN 0.735 nan 8.150 nan 0.000 0.445 57 S N -1.098 114.592 115.700 -0.017 0.000 2.420 57 S HA 0.132 4.654 4.470 0.088 0.000 0.237 57 S C 1.665 176.256 174.600 -0.015 0.000 1.023 57 S CA 1.532 59.722 58.200 -0.016 0.000 0.991 57 S CB -1.097 62.092 63.200 -0.020 0.000 0.792 57 S HN 2.135 nan 8.310 nan 0.000 0.488 58 G N 1.152 109.943 108.800 -0.015 0.000 2.160 58 G HA2 -0.286 3.727 3.960 0.088 0.000 0.251 58 G HA3 -0.286 3.727 3.960 0.088 0.000 0.251 58 G C 0.168 175.059 174.900 -0.015 0.000 1.008 58 G CA 0.422 45.514 45.100 -0.014 0.000 0.724 58 G HN 1.382 nan 8.290 nan 0.000 0.514 59 S N -0.903 114.787 115.700 -0.017 0.000 2.608 59 S HA 0.478 5.001 4.470 0.088 0.000 0.261 59 S C 1.116 175.705 174.600 -0.018 0.000 1.314 59 S CA 0.004 58.193 58.200 -0.018 0.000 0.992 59 S CB 1.463 64.650 63.200 -0.022 0.000 0.935 59 S HN 0.144 nan 8.310 nan 0.000 0.564 60 E N -0.478 119.712 120.200 -0.017 0.000 2.401 60 E HA -0.070 4.333 4.350 0.088 0.000 0.199 60 E C 1.367 177.956 176.600 -0.019 0.000 1.023 60 E CA 0.375 56.766 56.400 -0.016 0.000 0.859 60 E CB -0.215 29.477 29.700 -0.015 0.000 0.780 60 E HN 0.626 nan 8.360 nan 0.000 0.523 61 L N -0.741 120.468 121.223 -0.023 0.000 2.298 61 L HA 0.179 4.571 4.340 0.088 0.000 0.209 61 L C 2.059 178.913 176.870 -0.028 0.000 1.084 61 L CA 1.390 56.213 54.840 -0.028 0.000 0.816 61 L CB -0.480 41.557 42.059 -0.035 0.000 0.967 61 L HN 0.032 nan 8.230 nan 0.000 0.460 62 G N -0.197 108.587 108.800 -0.026 0.000 2.459 62 G HA2 -0.270 3.743 3.960 0.088 0.000 0.217 62 G HA3 -0.270 3.743 3.960 0.088 0.000 0.217 62 G C 1.623 176.510 174.900 -0.021 0.000 1.183 62 G CA 0.882 45.967 45.100 -0.025 0.000 0.776 62 G HN 0.374 nan 8.290 nan 0.000 0.552 63 K N 0.190 120.579 120.400 -0.018 0.000 2.148 63 K HA 0.006 4.379 4.320 0.088 0.000 0.204 63 K C 2.407 178.998 176.600 -0.014 0.000 1.050 63 K CA 1.023 57.301 56.287 -0.015 0.000 0.942 63 K CB -0.078 32.414 32.500 -0.013 0.000 0.724 63 K HN 0.258 nan 8.250 nan 0.000 0.446 64 K N 1.433 121.823 120.400 -0.016 0.000 2.025 64 K HA -0.086 4.286 4.320 0.088 0.000 0.207 64 K C 2.073 178.663 176.600 -0.016 0.000 1.049 64 K CA 0.933 57.211 56.287 -0.015 0.000 0.933 64 K CB -0.022 32.468 32.500 -0.017 0.000 0.714 64 K HN 0.040 nan 8.250 nan 0.000 0.438 65 L N 1.015 122.226 121.223 -0.020 0.000 2.042 65 L HA -0.212 4.180 4.340 0.088 0.000 0.210 65 L C 2.609 179.469 176.870 -0.017 0.000 1.076 65 L CA 1.347 56.175 54.840 -0.021 0.000 0.749 65 L CB -0.425 41.617 42.059 -0.028 0.000 0.893 65 L HN 0.178 nan 8.230 nan 0.000 0.432 66 K N 0.537 120.927 120.400 -0.016 0.000 2.057 66 K HA -0.143 4.229 4.320 0.088 0.000 0.207 66 K C 2.019 178.613 176.600 -0.010 0.000 1.049 66 K CA 1.614 57.894 56.287 -0.013 0.000 0.931 66 K CB -0.344 32.148 32.500 -0.013 0.000 0.714 66 K HN 0.226 nan 8.250 nan 0.000 0.440 67 A N -0.226 122.588 122.820 -0.010 0.000 1.902 67 A HA -0.142 4.230 4.320 0.088 0.000 0.217 67 A C 2.263 179.842 177.584 -0.008 0.000 1.181 67 A CA 2.277 54.309 52.037 -0.008 0.000 0.623 67 A CB -1.195 17.800 19.000 -0.008 0.000 0.818 67 A HN 0.466 nan 8.150 nan 0.000 0.443 68 T N 0.184 114.733 114.554 -0.008 0.000 2.746 68 T HA -0.150 4.253 4.350 0.088 0.000 0.267 68 T C 1.953 176.649 174.700 -0.006 0.000 1.039 68 T CA 1.797 63.892 62.100 -0.007 0.000 1.142 68 T CB -0.319 68.544 68.868 -0.008 0.000 0.866 68 T HN 0.439 nan 8.240 nan 0.000 0.444 69 M N 0.975 120.571 119.600 -0.007 0.000 2.175 69 M HA -0.086 4.447 4.480 0.088 0.000 0.264 69 M C 1.980 178.277 176.300 -0.005 0.000 1.063 69 M CA 1.279 56.575 55.300 -0.006 0.000 1.119 69 M CB -0.466 32.129 32.600 -0.007 0.000 1.377 69 M HN 0.086 nan 8.290 nan 0.000 0.415 70 D N 0.951 121.348 120.400 -0.005 0.000 2.117 70 D HA -0.093 4.600 4.640 0.088 0.000 0.197 70 D C 1.659 177.957 176.300 -0.003 0.000 0.987 70 D CA 1.479 55.477 54.000 -0.004 0.000 0.829 70 D CB -0.128 40.669 40.800 -0.005 0.000 0.961 70 D HN 0.336 nan 8.370 nan 0.000 0.460 71 A N -0.150 122.667 122.820 -0.004 0.000 2.259 71 A HA 0.403 4.776 4.320 0.088 0.000 0.208 71 A C 1.568 179.151 177.584 -0.002 0.000 1.201 71 A CA 0.792 52.827 52.037 -0.003 0.000 0.824 71 A CB -0.520 18.478 19.000 -0.003 0.000 0.838 71 A HN 0.218 nan 8.150 nan 0.000 0.485 72 G N 0.091 108.890 108.800 -0.002 0.000 2.305 72 G HA2 -0.280 3.733 3.960 0.088 0.000 0.287 72 G HA3 -0.280 3.733 3.960 0.088 0.000 0.287 72 G C 0.080 174.980 174.900 -0.000 0.000 1.036 72 G CA 0.789 45.889 45.100 -0.001 0.000 0.887 72 G HN 0.625 nan 8.290 nan 0.000 0.505 73 K N -0.613 119.786 120.400 -0.001 0.000 2.095 73 K HA 0.626 4.998 4.320 0.088 0.000 0.252 73 K C 1.051 177.651 176.600 0.001 0.000 0.977 73 K CA -0.907 55.380 56.287 -0.001 0.000 0.900 73 K CB 1.297 33.796 32.500 -0.002 0.000 1.060 73 K HN 0.412 nan 8.250 nan 0.000 0.449 74 L N -0.814 120.410 121.223 0.002 0.000 2.367 74 L HA 0.292 4.685 4.340 0.088 0.000 0.275 74 L C -0.214 176.659 176.870 0.005 0.000 1.129 74 L CA -0.992 53.851 54.840 0.005 0.000 0.839 74 L CB 0.565 42.627 42.059 0.006 0.000 1.133 74 L HN 0.117 nan 8.230 nan 0.000 0.453 75 V N 3.476 123.394 119.914 0.007 0.000 2.470 75 V HA 0.129 4.301 4.120 0.088 0.000 0.276 75 V C 1.022 177.124 176.094 0.014 0.000 1.040 75 V CA -0.042 62.261 62.300 0.005 0.000 1.008 75 V CB 0.481 32.305 31.823 0.001 0.000 0.990 75 V HN 1.054 nan 8.190 nan 0.000 0.477 76 S N 3.126 118.832 115.700 0.010 0.000 2.589 76 S HA 0.093 4.615 4.470 0.088 0.000 0.265 76 S C 0.782 175.402 174.600 0.034 0.000 1.342 76 S CA -0.512 57.698 58.200 0.017 0.000 1.005 76 S CB 0.796 64.001 63.200 0.008 0.000 0.909 76 S HN 0.687 nan 8.310 nan 0.000 0.555 77 D N 1.401 121.830 120.400 0.048 0.000 2.104 77 D HA -0.102 4.591 4.640 0.088 0.000 0.194 77 D C 1.826 178.167 176.300 0.068 0.000 0.994 77 D CA 1.725 55.780 54.000 0.092 0.000 0.830 77 D CB -0.571 40.270 40.800 0.068 0.000 0.959 77 D HN 0.754 nan 8.370 nan 0.000 0.452 78 E N 0.322 120.542 120.200 0.032 0.000 2.065 78 E HA -0.181 4.222 4.350 0.088 0.000 0.201 78 E C 2.206 178.803 176.600 -0.005 0.000 1.016 78 E CA 1.117 57.524 56.400 0.013 0.000 0.818 78 E CB -0.238 29.465 29.700 0.004 0.000 0.749 78 E HN 0.278 nan 8.360 nan 0.000 0.453 79 M N -0.353 119.241 119.600 -0.009 0.000 2.213 79 M HA -0.151 4.381 4.480 0.088 0.000 0.263 79 M C 1.974 178.241 176.300 -0.055 0.000 1.062 79 M CA 0.890 56.173 55.300 -0.028 0.000 1.105 79 M CB 0.084 32.671 32.600 -0.022 0.000 1.385 79 M HN 0.025 nan 8.290 nan 0.000 0.417 80 V N -0.291 119.591 119.914 -0.053 0.000 2.591 80 V HA -0.186 3.987 4.120 0.088 0.000 0.249 80 V C 2.220 178.187 176.094 -0.211 0.000 1.053 80 V CA 0.939 63.152 62.300 -0.146 0.000 1.068 80 V CB -0.500 31.249 31.823 -0.122 0.000 0.689 80 V HN 0.425 nan 8.190 nan 0.000 0.462 81 L N 0.235 121.403 121.223 -0.092 0.000 2.093 81 L HA -0.125 4.267 4.340 0.088 0.000 0.208 81 L C 2.466 179.277 176.870 -0.098 0.000 1.085 81 L CA 1.980 56.774 54.840 -0.077 0.000 0.755 81 L CB -0.830 41.235 42.059 0.010 0.000 0.904 81 L HN 0.498 nan 8.230 nan 0.000 0.435 82 E N -0.472 119.681 120.200 -0.079 0.000 2.152 82 E HA -0.237 4.165 4.350 0.088 0.000 0.192 82 E C 2.206 178.748 176.600 -0.097 0.000 0.983 82 E CA 0.574 56.930 56.400 -0.072 0.000 0.818 82 E CB 0.142 29.811 29.700 -0.052 0.000 0.758 82 E HN 0.285 nan 8.360 nan 0.000 0.467 83 L N 0.841 121.989 121.223 -0.125 0.000 2.056 83 L HA -0.103 4.290 4.340 0.088 0.000 0.207 83 L C 1.994 178.758 176.870 -0.176 0.000 1.078 83 L CA 1.438 56.193 54.840 -0.141 0.000 0.749 83 L CB -0.207 41.755 42.059 -0.162 0.000 0.901 83 L HN 0.178 nan 8.230 nan 0.000 0.433 84 I N -0.582 119.850 120.570 -0.231 0.000 2.202 84 I HA -0.271 3.951 4.170 0.088 0.000 0.242 84 I C 2.503 178.495 176.117 -0.209 0.000 1.091 84 I CA 1.511 62.650 61.300 -0.267 0.000 1.368 84 I CB -0.330 37.461 38.000 -0.348 0.000 1.058 84 I HN 0.391 nan 8.210 nan 0.000 0.410 85 E N 1.266 121.371 120.200 -0.158 0.000 2.070 85 E HA -0.275 4.127 4.350 0.088 0.000 0.197 85 E C 2.098 178.641 176.600 -0.094 0.000 1.004 85 E CA 1.389 57.720 56.400 -0.114 0.000 0.805 85 E CB 0.155 29.808 29.700 -0.077 0.000 0.744 85 E HN 0.193 nan 8.360 nan 0.000 0.451 86 K N 0.595 120.941 120.400 -0.089 0.000 2.152 86 K HA -0.117 4.256 4.320 0.088 0.000 0.206 86 K C 1.767 178.325 176.600 -0.070 0.000 1.048 86 K CA 1.004 57.250 56.287 -0.069 0.000 0.933 86 K CB -0.383 32.077 32.500 -0.066 0.000 0.721 86 K HN 0.310 nan 8.250 nan 0.000 0.447 87 N N 0.636 119.278 118.700 -0.096 0.000 2.250 87 N HA -0.016 4.777 4.740 0.088 0.000 0.181 87 N C 1.892 177.359 175.510 -0.072 0.000 1.017 87 N CA 0.497 53.496 53.050 -0.086 0.000 0.866 87 N CB 0.064 38.483 38.487 -0.114 0.000 0.985 87 N HN 0.120 nan 8.380 nan 0.000 0.429 88 L N 1.444 122.605 121.223 -0.104 0.000 2.191 88 L HA -0.109 4.284 4.340 0.088 0.000 0.212 88 L C 1.606 178.464 176.870 -0.021 0.000 1.103 88 L CA 1.092 55.889 54.840 -0.072 0.000 0.769 88 L CB -0.282 41.707 42.059 -0.117 0.000 0.908 88 L HN 0.155 nan 8.230 nan 0.000 0.438 89 E N -0.436 119.746 120.200 -0.030 0.000 2.481 89 E HA -0.040 4.362 4.350 0.088 0.000 0.195 89 E C 0.850 177.446 176.600 -0.006 0.000 1.047 89 E CA 0.357 56.748 56.400 -0.014 0.000 0.867 89 E CB 0.092 29.779 29.700 -0.021 0.000 0.858 89 E HN 0.494 nan 8.360 nan 0.000 0.513 90 T N -1.532 113.019 114.554 -0.006 0.000 2.913 90 T HA 0.148 4.551 4.350 0.088 0.000 0.287 90 T C -2.093 172.616 174.700 0.015 0.000 1.008 90 T CA -1.947 60.154 62.100 0.001 0.000 1.067 90 T CB 1.579 70.445 68.868 -0.004 0.000 0.996 90 T HN -0.297 nan 8.240 nan 0.000 0.513 91 P HA 0.023 nan 4.420 nan 0.000 0.216 91 P C -1.527 175.793 177.300 0.034 0.000 1.150 91 P CA 0.855 63.969 63.100 0.023 0.000 0.837 91 P CB -1.126 30.585 31.700 0.019 0.000 0.786 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.485 177.825 177.300 0.066 0.000 1.146 92 P CA 1.247 64.376 63.100 0.048 0.000 0.808 92 P CB -0.445 31.282 31.700 0.044 0.000 0.779 93 c N -0.669 117.970 118.600 0.065 0.000 2.693 93 c HA 0.135 4.757 4.570 0.088 0.000 0.286 93 c C 2.167 176.312 174.090 0.092 0.000 1.277 93 c CA -0.491 55.896 56.329 0.097 0.000 1.705 93 c CB -1.592 40.973 42.510 0.092 0.000 1.879 93 c HN 0.368 nan 8.230 nan 0.000 0.607 94 K N 1.022 121.461 120.400 0.064 0.000 2.280 94 K HA -0.082 4.290 4.320 0.088 0.000 0.202 94 K C 1.093 177.724 176.600 0.052 0.000 1.047 94 K CA 1.447 57.766 56.287 0.053 0.000 0.942 94 K CB -0.173 32.349 32.500 0.038 0.000 0.739 94 K HN 0.323 nan 8.250 nan 0.000 0.457 95 N N 0.633 119.365 118.700 0.053 0.000 2.299 95 N HA 0.128 4.920 4.740 0.088 0.000 0.187 95 N C 0.371 175.887 175.510 0.010 0.000 1.099 95 N CA 0.886 53.957 53.050 0.034 0.000 0.867 95 N CB 1.367 39.879 38.487 0.041 0.000 0.974 95 N HN 0.498 nan 8.380 nan 0.000 0.477 96 G N 0.086 108.912 108.800 0.043 0.000 2.340 96 G HA2 0.252 4.264 3.960 0.088 0.000 0.282 96 G HA3 0.252 4.264 3.960 0.088 0.000 0.282 96 G C -1.783 173.180 174.900 0.104 0.000 1.312 96 G CA -0.638 44.447 45.100 -0.025 0.000 0.942 96 G HN 0.129 nan 8.290 nan 0.000 0.495 97 F N -2.631 117.302 119.950 -0.028 0.000 2.741 97 F HA 0.868 5.447 4.527 0.086 0.000 0.313 97 F C -1.684 174.117 175.800 0.001 0.000 1.153 97 F CA -1.499 56.505 58.000 0.007 0.000 0.931 97 F CB 1.687 40.690 39.000 0.006 0.000 1.335 97 F HN 0.724 nan 8.300 nan 0.000 0.460 98 L N 2.843 124.245 121.223 0.297 0.000 2.415 98 L HA 0.544 4.937 4.340 0.088 0.000 0.268 98 L C -1.503 175.598 176.870 0.385 0.000 0.984 98 L CA -0.659 54.325 54.840 0.240 0.000 0.853 98 L CB 1.353 43.563 42.059 0.252 0.000 1.215 98 L HN 0.709 nan 8.230 nan 0.000 0.419 99 L N 4.303 125.779 121.223 0.422 0.000 2.325 99 L HA 0.346 4.739 4.340 0.088 0.000 0.284 99 L C -0.372 176.658 176.870 0.266 0.000 1.089 99 L CA 0.135 55.176 54.840 0.335 0.000 0.836 99 L CB 0.635 42.927 42.059 0.387 0.000 1.184 99 L HN 0.506 nan 8.230 nan 0.000 0.444 100 D N 3.778 124.312 120.400 0.224 0.000 2.412 100 D HA 0.473 5.165 4.640 0.088 0.000 0.224 100 D C 0.960 177.355 176.300 0.157 0.000 1.093 100 D CA 0.480 54.604 54.000 0.207 0.000 0.850 100 D CB 0.757 41.758 40.800 0.335 0.000 1.046 100 D HN 0.773 nan 8.370 nan 0.000 0.507 101 G N 3.275 112.162 108.800 0.146 0.000 2.137 101 G HA2 -0.232 3.780 3.960 0.088 0.000 0.237 101 G HA3 -0.232 3.780 3.960 0.088 0.000 0.237 101 G C -0.128 174.905 174.900 0.222 0.000 1.002 101 G CA 0.202 45.386 45.100 0.141 0.000 0.702 101 G HN 0.494 nan 8.290 nan 0.000 0.515 102 F N 1.020 121.013 119.950 0.071 0.000 2.615 102 F HA 0.636 5.216 4.527 0.087 0.000 0.312 102 F C -2.465 173.400 175.800 0.107 0.000 1.119 102 F CA -1.818 56.221 58.000 0.065 0.000 0.979 102 F CB 2.427 41.445 39.000 0.030 0.000 1.266 102 F HN -0.029 nan 8.300 nan 0.000 0.444 103 P HA 0.363 nan 4.420 nan 0.000 0.278 103 P C -0.632 176.397 177.300 -0.451 0.000 1.258 103 P CA -0.255 62.227 63.100 -1.030 0.000 0.811 103 P CB 1.746 33.004 31.700 -0.737 0.000 1.063 104 R N -0.766 119.449 120.500 -0.476 0.000 2.254 104 R HA 0.146 4.539 4.340 0.088 0.000 0.193 104 R C 0.913 177.090 176.300 -0.204 0.000 0.929 104 R CA 0.629 56.600 56.100 -0.215 0.000 1.038 104 R CB 0.145 30.372 30.300 -0.122 0.000 1.009 104 R HN 0.631 nan 8.270 nan 0.000 0.512 105 T N -3.532 110.866 114.554 -0.259 0.000 2.930 105 T HA 0.253 4.655 4.350 0.088 0.000 0.290 105 T C 1.166 175.695 174.700 -0.284 0.000 1.052 105 T CA -0.863 61.105 62.100 -0.221 0.000 1.017 105 T CB 2.094 70.856 68.868 -0.178 0.000 1.137 105 T HN -0.249 nan 8.240 nan 0.000 0.511 106 V N 1.067 120.811 119.914 -0.283 0.000 2.515 106 V HA -0.065 4.107 4.120 0.088 0.000 0.250 106 V C 2.946 178.780 176.094 -0.433 0.000 1.058 106 V CA 1.881 63.927 62.300 -0.425 0.000 1.064 106 V CB -0.938 30.688 31.823 -0.329 0.000 0.675 106 V HN 0.922 nan 8.190 nan 0.000 0.461 107 R N -0.026 120.311 120.500 -0.272 0.000 2.075 107 R HA -0.186 4.206 4.340 0.088 0.000 0.232 107 R C 2.331 178.511 176.300 -0.199 0.000 1.126 107 R CA 1.734 57.711 56.100 -0.205 0.000 0.963 107 R CB -0.148 30.076 30.300 -0.127 0.000 0.858 107 R HN 0.583 nan 8.270 nan 0.000 0.435 108 Q N -0.372 119.296 119.800 -0.220 0.000 2.170 108 Q HA -0.091 4.302 4.340 0.088 0.000 0.203 108 Q C 2.064 177.949 176.000 -0.191 0.000 0.976 108 Q CA 1.546 57.230 55.803 -0.198 0.000 0.858 108 Q CB -0.055 28.438 28.738 -0.408 0.000 0.907 108 Q HN 0.414 nan 8.270 nan 0.000 0.433 109 A N 1.213 123.841 122.820 -0.319 0.000 1.930 109 A HA -0.209 4.163 4.320 0.088 0.000 0.217 109 A C 1.762 179.190 177.584 -0.260 0.000 1.175 109 A CA 1.343 53.190 52.037 -0.316 0.000 0.627 109 A CB -0.258 18.289 19.000 -0.757 0.000 0.815 109 A HN 0.313 nan 8.150 nan 0.000 0.443 110 E N -0.812 119.179 120.200 -0.349 0.000 2.152 110 E HA -0.077 4.326 4.350 0.088 0.000 0.192 110 E C 1.980 178.573 176.600 -0.013 0.000 0.983 110 E CA 1.019 57.342 56.400 -0.129 0.000 0.818 110 E CB -0.194 29.422 29.700 -0.141 0.000 0.758 110 E HN 0.651 nan 8.360 nan 0.000 0.467 111 M N 0.180 119.766 119.600 -0.024 0.000 2.200 111 M HA -0.100 4.432 4.480 0.088 0.000 0.265 111 M C 2.258 178.599 176.300 0.068 0.000 1.066 111 M CA 0.777 56.092 55.300 0.025 0.000 1.127 111 M CB -0.024 32.594 32.600 0.031 0.000 1.379 111 M HN 0.127 nan 8.290 nan 0.000 0.420 112 L N 0.458 121.743 121.223 0.103 0.000 2.093 112 L HA -0.151 4.242 4.340 0.088 0.000 0.208 112 L C 1.648 178.608 176.870 0.151 0.000 1.085 112 L CA 1.943 56.873 54.840 0.150 0.000 0.755 112 L CB -0.619 41.578 42.059 0.230 0.000 0.904 112 L HN 0.145 nan 8.230 nan 0.000 0.435 113 D N -0.292 120.206 120.400 0.164 0.000 2.144 113 D HA -0.164 4.528 4.640 0.088 0.000 0.200 113 D C 1.733 178.102 176.300 0.115 0.000 0.978 113 D CA 1.163 55.266 54.000 0.172 0.000 0.833 113 D CB -0.040 40.889 40.800 0.214 0.000 0.961 113 D HN 0.389 nan 8.370 nan 0.000 0.470 114 D N 0.028 120.481 120.400 0.088 0.000 2.097 114 D HA -0.129 4.563 4.640 0.088 0.000 0.195 114 D C 2.130 178.462 176.300 0.054 0.000 0.989 114 D CA 0.352 54.388 54.000 0.061 0.000 0.827 114 D CB -0.380 40.446 40.800 0.043 0.000 0.966 114 D HN 0.142 nan 8.370 nan 0.000 0.456 115 L N 0.372 121.628 121.223 0.054 0.000 2.079 115 L HA -0.151 4.241 4.340 0.088 0.000 0.210 115 L C 2.043 178.942 176.870 0.049 0.000 1.081 115 L CA 1.533 56.396 54.840 0.038 0.000 0.752 115 L CB -0.414 41.658 42.059 0.023 0.000 0.896 115 L HN -0.037 nan 8.230 nan 0.000 0.433 116 M N -0.976 118.672 119.600 0.079 0.000 2.132 116 M HA -0.138 4.395 4.480 0.088 0.000 0.263 116 M C 2.194 178.536 176.300 0.070 0.000 1.065 116 M CA 1.383 56.740 55.300 0.095 0.000 1.122 116 M CB -1.137 31.542 32.600 0.133 0.000 1.365 116 M HN 0.291 nan 8.290 nan 0.000 0.411 117 E N 0.381 120.619 120.200 0.064 0.000 2.077 117 E HA -0.190 4.213 4.350 0.088 0.000 0.193 117 E C 1.992 178.614 176.600 0.037 0.000 0.989 117 E CA 1.049 57.478 56.400 0.048 0.000 0.800 117 E CB -0.313 29.415 29.700 0.047 0.000 0.746 117 E HN 0.471 nan 8.360 nan 0.000 0.452 118 K N 0.770 121.191 120.400 0.035 0.000 2.032 118 K HA -0.128 4.245 4.320 0.088 0.000 0.209 118 K C 1.871 178.485 176.600 0.024 0.000 1.048 118 K CA 1.233 57.535 56.287 0.025 0.000 0.927 118 K CB 0.022 32.535 32.500 0.021 0.000 0.712 118 K HN -0.043 nan 8.250 nan 0.000 0.441 119 R N 0.485 121.003 120.500 0.030 0.000 2.313 119 R HA 0.066 4.459 4.340 0.088 0.000 0.199 119 R C -0.050 176.269 176.300 0.033 0.000 0.958 119 R CA 0.204 56.322 56.100 0.030 0.000 1.047 119 R CB 0.092 30.413 30.300 0.036 0.000 0.955 119 R HN 0.139 nan 8.270 nan 0.000 0.481 120 K N 0.871 121.290 120.400 0.033 0.000 3.096 120 K HA -0.223 4.149 4.320 0.088 0.000 0.266 120 K C -0.803 175.817 176.600 0.033 0.000 1.043 120 K CA 0.933 57.237 56.287 0.029 0.000 0.758 120 K CB -1.080 31.433 32.500 0.021 0.000 1.260 120 K HN 0.399 nan 8.250 nan 0.000 0.481 121 E N 0.169 120.397 120.200 0.046 0.000 2.355 121 E HA 0.517 4.920 4.350 0.088 0.000 0.261 121 E C -0.605 176.029 176.600 0.056 0.000 0.943 121 E CA -1.189 55.242 56.400 0.051 0.000 0.806 121 E CB 1.655 31.405 29.700 0.082 0.000 1.286 121 E HN 0.239 nan 8.360 nan 0.000 0.424 122 K N 0.163 120.587 120.400 0.041 0.000 2.532 122 K HA 0.427 4.799 4.320 0.088 0.000 0.265 122 K C -1.347 175.258 176.600 0.009 0.000 0.948 122 K CA -0.761 55.548 56.287 0.038 0.000 0.842 122 K CB 1.137 33.646 32.500 0.014 0.000 1.392 122 K HN 0.360 nan 8.250 nan 0.000 0.436 123 L N 2.787 124.029 121.223 0.032 0.000 2.331 123 L HA 0.106 4.498 4.340 0.088 0.000 0.278 123 L C 0.276 177.091 176.870 -0.093 0.000 1.106 123 L CA -0.239 54.584 54.840 -0.028 0.000 0.824 123 L CB 0.942 43.029 42.059 0.047 0.000 1.142 123 L HN 0.822 nan 8.230 nan 0.000 0.443 124 D N 0.582 120.864 120.400 -0.198 0.000 2.216 124 D HA 0.023 4.716 4.640 0.088 0.000 0.208 124 D C 0.491 176.683 176.300 -0.180 0.000 0.960 124 D CA 0.757 54.634 54.000 -0.205 0.000 0.861 124 D CB 0.771 41.378 40.800 -0.322 0.000 0.985 124 D HN 0.394 nan 8.370 nan 0.000 0.493 125 S N -0.473 115.098 115.700 -0.215 0.000 2.542 125 S HA 0.414 4.937 4.470 0.088 0.000 0.276 125 S C -1.746 172.782 174.600 -0.121 0.000 1.148 125 S CA -0.659 57.465 58.200 -0.128 0.000 0.886 125 S CB 1.572 64.739 63.200 -0.056 0.000 1.109 125 S HN -0.203 nan 8.310 nan 0.000 0.458 126 V N 5.444 125.289 119.914 -0.114 0.000 2.376 126 V HA 0.524 4.697 4.120 0.088 0.000 0.287 126 V C -0.688 175.379 176.094 -0.044 0.000 1.015 126 V CA -0.688 61.522 62.300 -0.150 0.000 0.834 126 V CB 1.400 32.982 31.823 -0.402 0.000 1.001 126 V HN 0.765 nan 8.190 nan 0.000 0.428 127 I N 4.244 124.843 120.570 0.048 0.000 2.304 127 I HA 0.390 4.613 4.170 0.088 0.000 0.291 127 I C 0.383 176.578 176.117 0.129 0.000 1.018 127 I CA -0.079 61.236 61.300 0.024 0.000 1.260 127 I CB 1.460 39.483 38.000 0.039 0.000 1.390 127 I HN 0.724 nan 8.210 nan 0.000 0.475 128 E N 6.208 126.433 120.200 0.041 0.000 2.174 128 E HA 0.294 4.696 4.350 0.088 0.000 0.282 128 E C -1.326 175.394 176.600 0.200 0.000 0.992 128 E CA -0.621 55.910 56.400 0.218 0.000 0.803 128 E CB 0.923 30.799 29.700 0.294 0.000 1.090 128 E HN 0.217 nan 8.360 nan 0.000 0.396 129 F N 2.972 122.952 119.950 0.050 0.000 2.405 129 F HA 0.148 4.727 4.527 0.087 0.000 0.358 129 F C 0.702 176.526 175.800 0.040 0.000 1.151 129 F CA -0.077 57.932 58.000 0.015 0.000 1.161 129 F CB 1.154 40.147 39.000 -0.012 0.000 1.245 129 F HN 0.194 nan 8.300 nan 0.000 0.545 130 S N 5.314 121.085 115.700 0.117 0.000 2.457 130 S HA 0.714 5.236 4.470 0.088 0.000 0.289 130 S C -0.573 174.078 174.600 0.084 0.000 1.163 130 S CA -0.498 57.775 58.200 0.122 0.000 1.078 130 S CB 0.214 63.471 63.200 0.097 0.000 0.987 130 S HN 0.576 nan 8.310 nan 0.000 0.482 131 I N 5.947 126.574 120.570 0.096 0.000 2.685 131 I HA 0.396 4.619 4.170 0.088 0.000 0.289 131 I C -2.676 173.485 176.117 0.074 0.000 1.292 131 I CA -2.133 59.201 61.300 0.056 0.000 1.050 131 I CB 2.113 40.114 38.000 0.002 0.000 1.301 131 I HN 0.447 nan 8.210 nan 0.000 0.425 132 P HA 0.153 nan 4.420 nan 0.000 0.266 132 P C -0.223 177.118 177.300 0.069 0.000 1.195 132 P CA -0.006 63.136 63.100 0.071 0.000 0.768 132 P CB 0.591 32.327 31.700 0.060 0.000 0.838 133 D N 0.438 120.889 120.400 0.085 0.000 2.158 133 D HA -0.177 4.515 4.640 0.088 0.000 0.197 133 D C 1.874 178.209 176.300 0.058 0.000 0.995 133 D CA 1.983 56.035 54.000 0.087 0.000 0.846 133 D CB -0.479 40.383 40.800 0.103 0.000 0.941 133 D HN 0.423 nan 8.370 nan 0.000 0.456 134 S N 0.302 116.037 115.700 0.058 0.000 2.348 134 S HA -0.132 4.390 4.470 0.088 0.000 0.221 134 S C 2.203 176.851 174.600 0.081 0.000 1.033 134 S CA 0.708 58.947 58.200 0.065 0.000 1.010 134 S CB -0.802 62.436 63.200 0.064 0.000 0.891 134 S HN 0.254 nan 8.310 nan 0.000 0.442 135 L N 0.441 121.717 121.223 0.090 0.000 2.046 135 L HA -0.035 4.358 4.340 0.088 0.000 0.208 135 L C 2.740 179.593 176.870 -0.029 0.000 1.077 135 L CA 1.207 56.126 54.840 0.131 0.000 0.747 135 L CB -0.744 41.413 42.059 0.163 0.000 0.896 135 L HN 0.327 nan 8.230 nan 0.000 0.432 136 L N 0.067 121.245 121.223 -0.076 0.000 2.046 136 L HA -0.206 4.187 4.340 0.088 0.000 0.208 136 L C 2.346 179.160 176.870 -0.093 0.000 1.077 136 L CA 1.604 56.351 54.840 -0.154 0.000 0.747 136 L CB -0.369 41.629 42.059 -0.103 0.000 0.896 136 L HN 0.018 nan 8.230 nan 0.000 0.432 137 I N -0.400 120.162 120.570 -0.012 0.000 2.264 137 I HA -0.285 3.938 4.170 0.088 0.000 0.248 137 I C 2.633 178.791 176.117 0.069 0.000 1.111 137 I CA 1.446 62.761 61.300 0.025 0.000 1.382 137 I CB -0.341 37.685 38.000 0.044 0.000 1.060 137 I HN 0.249 nan 8.210 nan 0.000 0.418 138 R N -0.735 119.834 120.500 0.115 0.000 2.062 138 R HA -0.089 4.304 4.340 0.088 0.000 0.229 138 R C 2.440 178.949 176.300 0.348 0.000 1.128 138 R CA 1.049 57.302 56.100 0.254 0.000 0.960 138 R CB -0.402 30.107 30.300 0.348 0.000 0.855 138 R HN 0.254 nan 8.270 nan 0.000 0.432 139 R N 0.949 121.450 120.500 0.003 0.000 2.127 139 R HA -0.125 4.268 4.340 0.088 0.000 0.238 139 R C 2.024 178.334 176.300 0.017 0.000 1.134 139 R CA 1.373 57.236 56.100 -0.395 0.000 0.975 139 R CB -0.104 29.616 30.300 -0.966 0.000 0.865 139 R HN 0.221 nan 8.270 nan 0.000 0.447 140 I N -0.341 120.240 120.570 0.018 0.000 2.296 140 I HA -0.196 4.027 4.170 0.088 0.000 0.242 140 I C 2.428 178.606 176.117 0.102 0.000 1.087 140 I CA 1.566 62.893 61.300 0.044 0.000 1.393 140 I CB -0.579 37.419 38.000 -0.003 0.000 1.093 140 I HN 0.339 nan 8.210 nan 0.000 0.421 141 T N -1.292 113.329 114.554 0.113 0.000 2.821 141 T HA -0.058 4.344 4.350 0.088 0.000 0.267 141 T C 1.746 176.506 174.700 0.100 0.000 1.046 141 T CA 1.131 63.289 62.100 0.096 0.000 1.139 141 T CB -0.883 68.034 68.868 0.082 0.000 0.871 141 T HN 0.402 nan 8.240 nan 0.000 0.454 142 G N 0.793 109.693 108.800 0.166 0.000 3.124 142 G HA2 0.159 4.171 3.960 0.088 0.000 0.212 142 G HA3 0.159 4.171 3.960 0.088 0.000 0.212 142 G C 0.528 175.358 174.900 -0.118 0.000 1.181 142 G CA -0.725 44.365 45.100 -0.017 0.000 0.803 142 G HN 0.487 nan 8.290 nan 0.000 0.529 143 R N 0.093 120.655 120.500 0.104 0.000 2.590 143 R HA 0.398 4.790 4.340 0.088 0.000 0.274 143 R C -0.550 175.792 176.300 0.071 0.000 1.061 143 R CA -0.005 56.177 56.100 0.136 0.000 1.081 143 R CB 0.318 30.702 30.300 0.140 0.000 0.984 143 R HN 0.103 nan 8.270 nan 0.000 0.448 144 L N 5.271 126.559 121.223 0.109 0.000 2.346 144 L HA 0.520 4.912 4.340 0.088 0.000 0.276 144 L C -0.739 176.240 176.870 0.182 0.000 1.006 144 L CA -0.891 54.017 54.840 0.113 0.000 0.817 144 L CB 1.864 43.982 42.059 0.098 0.000 1.272 144 L HN 0.529 nan 8.230 nan 0.000 0.421 145 I N 1.273 121.935 120.570 0.153 0.000 2.646 145 I HA 0.281 4.503 4.170 0.088 0.000 0.299 145 I C -0.175 176.071 176.117 0.215 0.000 1.036 145 I CA -0.320 61.084 61.300 0.173 0.000 1.074 145 I CB 1.917 39.972 38.000 0.093 0.000 1.258 145 I HN 0.530 nan 8.210 nan 0.000 0.430 146 H N 6.616 125.771 119.070 0.142 0.000 2.690 146 H HA 0.258 4.824 4.556 0.016 0.000 0.289 146 H C -2.067 173.302 175.328 0.069 0.000 1.089 146 H CA -1.905 54.212 56.048 0.115 0.000 1.299 146 H CB 1.398 31.259 29.762 0.166 0.000 1.405 146 H HN 0.335 nan 8.280 nan 0.000 0.463 147 P HA -0.268 nan 4.420 nan 0.000 0.216 147 P C 1.282 178.437 177.300 -0.241 0.000 1.167 147 P CA 1.452 64.458 63.100 -0.156 0.000 0.914 147 P CB 0.394 32.032 31.700 -0.105 0.000 0.793 148 Q N -0.627 118.914 119.800 -0.432 0.000 2.030 148 Q HA -0.146 4.246 4.340 0.088 0.000 0.204 148 Q C 2.372 178.255 176.000 -0.196 0.000 0.986 148 Q CA 2.465 58.091 55.803 -0.295 0.000 0.843 148 Q CB -1.272 27.305 28.738 -0.268 0.000 0.904 148 Q HN 0.375 nan 8.270 nan 0.000 0.420 149 S N -2.101 113.465 115.700 -0.225 0.000 2.446 149 S HA 0.168 4.690 4.470 0.088 0.000 0.225 149 S C 1.635 176.239 174.600 0.008 0.000 1.016 149 S CA 0.625 58.826 58.200 0.001 0.000 0.943 149 S CB 0.113 63.438 63.200 0.208 0.000 0.786 149 S HN 0.552 nan 8.310 nan 0.000 0.508 150 G N 1.139 109.933 108.800 -0.009 0.000 2.176 150 G HA2 -0.266 3.747 3.960 0.088 0.000 0.253 150 G HA3 -0.266 3.747 3.960 0.088 0.000 0.253 150 G C 0.136 175.055 174.900 0.032 0.000 0.979 150 G CA 0.001 45.107 45.100 0.009 0.000 0.641 150 G HN 0.590 nan 8.290 nan 0.000 0.530 151 R N 1.339 121.886 120.500 0.079 0.000 2.449 151 R HA 0.443 4.835 4.340 0.088 0.000 0.296 151 R C 0.785 177.082 176.300 -0.006 0.000 1.047 151 R CA 0.874 56.978 56.100 0.007 0.000 1.018 151 R CB 0.431 30.760 30.300 0.048 0.000 0.962 151 R HN 0.500 nan 8.270 nan 0.000 0.428 152 S N 2.563 118.165 115.700 -0.164 0.000 2.621 152 S HA 0.629 5.151 4.470 0.088 0.000 0.302 152 S C -1.025 173.408 174.600 -0.278 0.000 1.093 152 S CA -0.770 57.390 58.200 -0.067 0.000 1.017 152 S CB 1.324 64.524 63.200 -0.000 0.000 1.077 152 S HN 0.475 nan 8.310 nan 0.000 0.517 153 Y N -0.815 119.542 120.300 0.094 0.000 2.715 153 Y HA 0.666 5.259 4.550 0.072 0.000 0.331 153 Y C -0.146 175.863 175.900 0.181 0.000 1.197 153 Y CA -0.918 57.251 58.100 0.115 0.000 1.079 153 Y CB 1.524 40.027 38.460 0.071 0.000 1.298 153 Y HN 0.907 nan 8.280 nan 0.000 0.477 154 H N 0.785 120.022 119.070 0.278 0.000 3.154 154 H HA 0.182 4.790 4.556 0.086 0.000 0.330 154 H C -0.036 175.389 175.328 0.161 0.000 1.033 154 H CA -0.296 55.886 56.048 0.224 0.000 1.393 154 H CB 1.950 31.904 29.762 0.319 0.000 1.951 154 H HN 0.794 nan 8.280 nan 0.000 0.466 155 E N 2.794 123.037 120.200 0.072 0.000 2.171 155 E HA -0.170 4.232 4.350 0.088 0.000 0.197 155 E C 0.716 177.383 176.600 0.113 0.000 0.997 155 E CA 1.486 57.925 56.400 0.066 0.000 0.810 155 E CB 0.467 30.148 29.700 -0.031 0.000 0.738 155 E HN 0.643 nan 8.360 nan 0.000 0.467 156 E N -1.301 119.055 120.200 0.259 0.000 2.166 156 E HA 0.043 4.446 4.350 0.088 0.000 0.192 156 E C 1.596 178.010 176.600 -0.311 0.000 0.967 156 E CA 0.399 56.735 56.400 -0.107 0.000 0.840 156 E CB -0.069 29.420 29.700 -0.351 0.000 0.795 156 E HN 0.191 nan 8.360 nan 0.000 0.470 157 F N -0.091 119.917 119.950 0.096 0.000 2.505 157 F HA 0.254 4.832 4.527 0.085 0.000 0.289 157 F C 0.901 176.734 175.800 0.055 0.000 1.101 157 F CA 0.329 58.319 58.000 -0.017 0.000 1.446 157 F CB 0.443 39.332 39.000 -0.184 0.000 1.123 157 F HN -0.109 nan 8.300 nan 0.000 0.564 158 N N 0.556 119.432 118.700 0.293 0.000 2.751 158 N HA 0.192 4.984 4.740 0.088 0.000 0.234 158 N C -3.187 172.491 175.510 0.279 0.000 1.403 158 N CA -1.359 51.830 53.050 0.232 0.000 0.747 158 N CB 1.237 39.838 38.487 0.189 0.000 1.326 158 N HN -0.218 nan 8.380 nan 0.000 0.532 159 P HA 0.270 nan 4.420 nan 0.000 0.275 159 P C -2.568 174.810 177.300 0.131 0.000 1.227 159 P CA -0.896 62.290 63.100 0.144 0.000 0.781 159 P CB 0.619 32.361 31.700 0.068 0.000 0.906 160 P HA 0.101 nan 4.420 nan 0.000 0.276 160 P C 0.670 177.915 177.300 -0.093 0.000 1.244 160 P CA -0.484 62.502 63.100 -0.191 0.000 0.801 160 P CB 1.127 32.464 31.700 -0.604 0.000 1.006 161 K N 0.630 120.986 120.400 -0.074 0.000 2.074 161 K HA -0.131 4.241 4.320 0.088 0.000 0.209 161 K C 0.632 177.195 176.600 -0.061 0.000 1.048 161 K CA 1.333 57.592 56.287 -0.046 0.000 0.926 161 K CB 0.032 32.510 32.500 -0.036 0.000 0.713 161 K HN 0.453 nan 8.250 nan 0.000 0.444 162 E N 1.683 121.828 120.200 -0.093 0.000 2.210 162 E HA 0.282 4.684 4.350 0.088 0.000 0.266 162 E C -2.551 173.983 176.600 -0.110 0.000 0.883 162 E CA -3.437 52.913 56.400 -0.083 0.000 0.761 162 E CB 1.774 31.429 29.700 -0.075 0.000 1.156 162 E HN 0.013 nan 8.360 nan 0.000 0.412 163 P HA -0.133 nan 4.420 nan 0.000 0.264 163 P C 0.186 177.427 177.300 -0.099 0.000 1.179 163 P CA 0.347 63.395 63.100 -0.087 0.000 0.763 163 P CB 0.365 32.030 31.700 -0.058 0.000 0.806 164 M N -2.001 117.534 119.600 -0.108 0.000 2.545 164 M HA -0.238 4.294 4.480 0.088 0.000 0.192 164 M C -0.147 176.081 176.300 -0.119 0.000 0.512 164 M CA 1.465 56.707 55.300 -0.096 0.000 0.508 164 M CB -2.150 30.417 32.600 -0.055 0.000 1.844 164 M HN 0.447 nan 8.290 nan 0.000 0.756 165 K N 0.519 120.804 120.400 -0.191 0.000 2.427 165 K HA 0.475 4.847 4.320 0.088 0.000 0.252 165 K C -0.792 175.602 176.600 -0.343 0.000 0.931 165 K CA -0.588 55.579 56.287 -0.200 0.000 0.793 165 K CB 1.633 34.044 32.500 -0.148 0.000 1.211 165 K HN 0.103 nan 8.250 nan 0.000 0.426 166 D N 1.696 121.906 120.400 -0.316 0.000 2.351 166 D HA 0.057 4.750 4.640 0.088 0.000 0.251 166 D C 0.294 176.457 176.300 -0.229 0.000 1.137 166 D CA 0.227 54.008 54.000 -0.365 0.000 0.879 166 D CB 0.951 41.400 40.800 -0.585 0.000 1.181 166 D HN 0.414 nan 8.370 nan 0.000 0.448 167 D N 3.008 123.346 120.400 -0.104 0.000 2.087 167 D HA -0.164 4.529 4.640 0.088 0.000 0.192 167 D C 1.811 178.099 176.300 -0.019 0.000 0.993 167 D CA 1.251 55.243 54.000 -0.014 0.000 0.828 167 D CB -0.094 40.779 40.800 0.121 0.000 0.968 167 D HN 0.472 nan 8.370 nan 0.000 0.448 168 I N 0.229 120.800 120.570 0.003 0.000 2.493 168 I HA -0.156 4.067 4.170 0.088 0.000 0.254 168 I C 2.207 178.303 176.117 -0.035 0.000 1.160 168 I CA 1.403 62.698 61.300 -0.009 0.000 1.445 168 I CB -0.409 37.601 38.000 0.018 0.000 1.086 168 I HN 0.121 nan 8.210 nan 0.000 0.433 169 T N -4.352 110.145 114.554 -0.094 0.000 2.975 169 T HA 0.404 4.807 4.350 0.088 0.000 0.261 169 T C 1.584 176.236 174.700 -0.080 0.000 0.984 169 T CA 0.329 62.386 62.100 -0.072 0.000 0.911 169 T CB 0.412 69.253 68.868 -0.045 0.000 1.127 169 T HN 0.362 nan 8.240 nan 0.000 0.514 170 G N 1.510 110.238 108.800 -0.121 0.000 2.155 170 G HA2 -0.245 3.768 3.960 0.088 0.000 0.257 170 G HA3 -0.245 3.768 3.960 0.088 0.000 0.257 170 G C -0.237 174.612 174.900 -0.085 0.000 0.983 170 G CA 0.345 45.387 45.100 -0.097 0.000 0.676 170 G HN 0.691 nan 8.290 nan 0.000 0.528 171 E N 0.710 120.846 120.200 -0.107 0.000 2.319 171 E HA 0.413 4.816 4.350 0.088 0.000 0.268 171 E C -2.224 174.367 176.600 -0.015 0.000 1.050 171 E CA -2.002 54.392 56.400 -0.011 0.000 0.878 171 E CB 0.961 30.751 29.700 0.150 0.000 1.066 171 E HN 0.144 nan 8.360 nan 0.000 0.406 172 P HA -0.012 nan 4.420 nan 0.000 0.269 172 P C -0.848 176.503 177.300 0.085 0.000 1.215 172 P CA 0.376 63.492 63.100 0.027 0.000 0.780 172 P CB 0.498 32.215 31.700 0.028 0.000 0.898 173 L N 2.572 123.818 121.223 0.039 0.000 2.334 173 L HA 0.607 4.999 4.340 0.088 0.000 0.272 173 L C 0.482 177.384 176.870 0.052 0.000 1.020 173 L CA -1.023 53.862 54.840 0.074 0.000 0.812 173 L CB 1.052 43.125 42.059 0.024 0.000 1.264 173 L HN 0.311 nan 8.230 nan 0.000 0.439 174 I N -1.028 119.580 120.570 0.063 0.000 2.603 174 I HA 0.621 4.843 4.170 0.088 0.000 0.300 174 I C -0.702 175.438 176.117 0.038 0.000 1.017 174 I CA -1.095 60.228 61.300 0.039 0.000 1.098 174 I CB 1.845 39.864 38.000 0.033 0.000 1.279 174 I HN 0.519 nan 8.210 nan 0.000 0.437 175 R N 2.402 122.915 120.500 0.022 0.000 2.490 175 R HA 0.392 4.785 4.340 0.088 0.000 0.278 175 R C 0.165 176.479 176.300 0.025 0.000 1.069 175 R CA -0.685 55.426 56.100 0.019 0.000 1.080 175 R CB 0.333 30.636 30.300 0.005 0.000 1.030 175 R HN 0.530 nan 8.270 nan 0.000 0.491 176 R N 0.992 121.511 120.500 0.030 0.000 2.978 176 R HA 0.166 4.558 4.340 0.088 0.000 0.298 176 R C -0.569 175.749 176.300 0.029 0.000 1.296 176 R CA -0.049 56.070 56.100 0.032 0.000 1.181 176 R CB -0.551 29.774 30.300 0.043 0.000 1.348 176 R HN 0.611 nan 8.270 nan 0.000 0.585 177 S N 1.062 116.775 115.700 0.022 0.000 3.544 177 S HA 0.047 4.569 4.470 0.088 0.000 0.227 177 S C -0.502 174.109 174.600 0.020 0.000 1.387 177 S CA 0.006 58.218 58.200 0.021 0.000 1.182 177 S CB -0.246 62.962 63.200 0.015 0.000 1.243 177 S HN 0.315 nan 8.310 nan 0.000 0.467 178 D N 2.620 123.033 120.400 0.021 0.000 3.179 178 D HA 0.066 4.758 4.640 0.088 0.000 0.267 178 D C -0.529 175.783 176.300 0.019 0.000 1.348 178 D CA -0.328 53.683 54.000 0.018 0.000 0.897 178 D CB 0.172 40.981 40.800 0.015 0.000 1.062 178 D HN 0.476 nan 8.370 nan 0.000 0.494 179 D N 0.323 120.737 120.400 0.022 0.000 2.419 179 D HA -0.115 4.578 4.640 0.088 0.000 0.281 179 D C 0.480 176.792 176.300 0.021 0.000 1.398 179 D CA 0.031 54.046 54.000 0.025 0.000 1.047 179 D CB 0.015 40.832 40.800 0.028 0.000 1.115 179 D HN -0.124 nan 8.370 nan 0.000 0.540 180 N N 2.204 120.916 118.700 0.020 0.000 2.538 180 N HA 0.017 4.809 4.740 0.088 0.000 0.291 180 N C 0.484 176.006 175.510 0.020 0.000 1.323 180 N CA -0.328 52.733 53.050 0.018 0.000 0.934 180 N CB 0.212 38.708 38.487 0.015 0.000 1.255 180 N HN 0.307 nan 8.380 nan 0.000 0.509 181 K N 0.033 120.447 120.400 0.023 0.000 2.242 181 K HA -0.226 4.147 4.320 0.088 0.000 0.206 181 K C 1.675 178.290 176.600 0.025 0.000 1.045 181 K CA 1.167 57.470 56.287 0.026 0.000 0.930 181 K CB 0.301 32.819 32.500 0.030 0.000 0.726 181 K HN 0.242 nan 8.250 nan 0.000 0.462 182 K N 0.837 121.251 120.400 0.023 0.000 1.984 182 K HA -0.114 4.259 4.320 0.088 0.000 0.209 182 K C 2.210 178.824 176.600 0.023 0.000 1.046 182 K CA 1.313 57.614 56.287 0.023 0.000 0.934 182 K CB -0.164 32.348 32.500 0.020 0.000 0.717 182 K HN 0.153 nan 8.250 nan 0.000 0.438 183 A N 1.095 123.927 122.820 0.020 0.000 2.019 183 A HA -0.143 4.230 4.320 0.088 0.000 0.219 183 A C 1.984 179.581 177.584 0.021 0.000 1.164 183 A CA 1.047 53.096 52.037 0.020 0.000 0.644 183 A CB -0.430 18.579 19.000 0.016 0.000 0.805 183 A HN 0.303 nan 8.150 nan 0.000 0.449 184 L N 0.548 121.783 121.223 0.020 0.000 1.976 184 L HA -0.204 4.188 4.340 0.088 0.000 0.209 184 L C 2.689 179.576 176.870 0.028 0.000 1.071 184 L CA 2.657 57.507 54.840 0.018 0.000 0.746 184 L CB -0.508 41.562 42.059 0.018 0.000 0.890 184 L HN 0.630 nan 8.230 nan 0.000 0.432 185 K N 0.106 120.528 120.400 0.036 0.000 2.148 185 K HA -0.161 4.211 4.320 0.088 0.000 0.204 185 K C 2.008 178.644 176.600 0.061 0.000 1.050 185 K CA 2.008 58.326 56.287 0.052 0.000 0.942 185 K CB -0.870 31.659 32.500 0.049 0.000 0.724 185 K HN 0.573 nan 8.250 nan 0.000 0.446 186 I N -1.462 119.137 120.570 0.048 0.000 2.676 186 I HA -0.067 4.156 4.170 0.088 0.000 0.259 186 I C 2.436 178.587 176.117 0.056 0.000 1.194 186 I CA 0.655 61.985 61.300 0.050 0.000 1.473 186 I CB -0.104 37.918 38.000 0.036 0.000 1.096 186 I HN 0.090 nan 8.210 nan 0.000 0.443 187 R N 1.184 121.714 120.500 0.050 0.000 2.093 187 R HA 0.069 4.462 4.340 0.088 0.000 0.224 187 R C 2.298 178.644 176.300 0.077 0.000 1.101 187 R CA 0.911 57.041 56.100 0.050 0.000 0.979 187 R CB -0.081 30.235 30.300 0.026 0.000 0.877 187 R HN 0.442 nan 8.270 nan 0.000 0.441 188 L N 0.532 121.802 121.223 0.079 0.000 2.131 188 L HA -0.154 4.239 4.340 0.088 0.000 0.210 188 L C 2.074 179.094 176.870 0.250 0.000 1.092 188 L CA 1.453 56.364 54.840 0.120 0.000 0.759 188 L CB -0.279 41.858 42.059 0.130 0.000 0.903 188 L HN 0.297 nan 8.230 nan 0.000 0.435 189 E N -0.145 120.177 120.200 0.204 0.000 2.106 189 E HA -0.172 4.230 4.350 0.088 0.000 0.192 189 E C 2.261 178.952 176.600 0.152 0.000 0.984 189 E CA 0.995 57.517 56.400 0.204 0.000 0.806 189 E CB -0.054 29.717 29.700 0.118 0.000 0.750 189 E HN 0.476 nan 8.360 nan 0.000 0.458 190 A N 0.558 123.442 122.820 0.107 0.000 1.969 190 A HA -0.199 4.174 4.320 0.088 0.000 0.218 190 A C 1.956 179.571 177.584 0.052 0.000 1.169 190 A CA 1.142 53.219 52.037 0.066 0.000 0.635 190 A CB -0.592 18.441 19.000 0.055 0.000 0.810 190 A HN 0.417 nan 8.150 nan 0.000 0.445 191 Y N 0.146 120.416 120.300 -0.050 0.000 2.109 191 Y HA -0.237 4.367 4.550 0.089 0.000 0.285 191 Y C 2.538 178.358 175.900 -0.132 0.000 1.131 191 Y CA 2.186 60.210 58.100 -0.127 0.000 1.121 191 Y CB -0.518 37.804 38.460 -0.229 0.000 0.987 191 Y HN 0.460 nan 8.280 nan 0.000 0.495 192 H N -0.703 118.339 119.070 -0.045 0.000 2.352 192 H HA -0.143 4.466 4.556 0.088 0.000 0.299 192 H C 2.178 177.420 175.328 -0.144 0.000 1.097 192 H CA 1.951 57.929 56.048 -0.116 0.000 1.311 192 H CB -0.773 29.021 29.762 0.053 0.000 1.377 192 H HN 0.380 nan 8.280 nan 0.000 0.504 193 T N 1.507 116.080 114.554 0.032 0.000 2.635 193 T HA -0.217 4.185 4.350 0.088 0.000 0.267 193 T C 2.162 176.817 174.700 -0.074 0.000 1.040 193 T CA 2.110 64.205 62.100 -0.009 0.000 1.156 193 T CB -0.184 68.688 68.868 0.005 0.000 0.863 193 T HN 0.653 nan 8.240 nan 0.000 0.430 194 Q N 0.072 119.796 119.800 -0.128 0.000 2.269 194 Q HA 0.013 4.406 4.340 0.088 0.000 0.201 194 Q C 1.995 177.871 176.000 -0.207 0.000 0.946 194 Q CA 1.235 56.947 55.803 -0.151 0.000 0.877 194 Q CB -0.526 28.131 28.738 -0.136 0.000 0.963 194 Q HN 0.331 nan 8.270 nan 0.000 0.472 195 T N 0.771 115.120 114.554 -0.341 0.000 2.942 195 T HA -0.048 4.354 4.350 0.088 0.000 0.265 195 T C 1.770 176.366 174.700 -0.173 0.000 1.062 195 T CA 1.329 63.215 62.100 -0.356 0.000 1.139 195 T CB -0.245 68.152 68.868 -0.785 0.000 0.883 195 T HN 0.361 nan 8.240 nan 0.000 0.468 196 T N 2.772 117.253 114.554 -0.122 0.000 2.665 196 T HA -0.082 4.321 4.350 0.088 0.000 0.268 196 T C -0.414 174.254 174.700 -0.052 0.000 1.035 196 T CA 1.377 63.448 62.100 -0.050 0.000 1.151 196 T CB -1.041 67.816 68.868 -0.018 0.000 0.862 196 T HN 0.419 nan 8.240 nan 0.000 0.438 197 P HA 0.079 nan 4.420 nan 0.000 0.229 197 P C 1.546 178.814 177.300 -0.054 0.000 1.160 197 P CA 0.580 63.648 63.100 -0.054 0.000 0.777 197 P CB -0.030 31.631 31.700 -0.066 0.000 0.814 198 L N -0.051 121.129 121.223 -0.071 0.000 2.131 198 L HA -0.005 4.388 4.340 0.088 0.000 0.206 198 L C 2.346 179.251 176.870 0.058 0.000 1.087 198 L CA 1.443 56.247 54.840 -0.059 0.000 0.767 198 L CB -1.115 40.908 42.059 -0.059 0.000 0.917 198 L HN -0.258 nan 8.230 nan 0.000 0.441 199 V N -0.407 119.527 119.914 0.033 0.000 2.548 199 V HA -0.203 3.969 4.120 0.088 0.000 0.249 199 V C 2.530 178.564 176.094 -0.101 0.000 1.055 199 V CA 1.650 63.937 62.300 -0.022 0.000 1.065 199 V CB -0.392 31.363 31.823 -0.113 0.000 0.681 199 V HN 0.533 nan 8.190 nan 0.000 0.462 200 E N -0.715 119.452 120.200 -0.056 0.000 2.107 200 E HA -0.239 4.163 4.350 0.088 0.000 0.191 200 E C 2.131 178.719 176.600 -0.020 0.000 0.982 200 E CA 1.274 57.644 56.400 -0.050 0.000 0.809 200 E CB -0.136 29.545 29.700 -0.032 0.000 0.756 200 E HN 0.703 nan 8.360 nan 0.000 0.459 201 Y N 0.143 120.355 120.300 -0.147 0.000 2.114 201 Y HA -0.294 4.308 4.550 0.087 0.000 0.284 201 Y C 1.805 177.607 175.900 -0.163 0.000 1.143 201 Y CA 1.965 59.937 58.100 -0.213 0.000 1.135 201 Y CB -0.518 37.712 38.460 -0.384 0.000 0.980 201 Y HN 0.095 nan 8.280 nan 0.000 0.499 202 Y N -0.214 120.141 120.300 0.091 0.000 2.403 202 Y HA -0.161 4.441 4.550 0.088 0.000 0.291 202 Y C 2.722 178.618 175.900 -0.006 0.000 1.143 202 Y CA 1.318 59.442 58.100 0.039 0.000 1.257 202 Y CB -0.721 37.851 38.460 0.186 0.000 0.984 202 Y HN 0.134 nan 8.280 nan 0.000 0.550 203 S N -0.527 115.220 115.700 0.079 0.000 2.377 203 S HA -0.106 4.417 4.470 0.088 0.000 0.223 203 S C 1.902 176.496 174.600 -0.010 0.000 1.030 203 S CA 0.776 59.001 58.200 0.042 0.000 0.970 203 S CB -0.073 63.102 63.200 -0.042 0.000 0.830 203 S HN 0.393 nan 8.310 nan 0.000 0.473 204 K N 0.820 121.172 120.400 -0.081 0.000 2.209 204 K HA 0.060 4.433 4.320 0.088 0.000 0.204 204 K C 1.894 178.410 176.600 -0.140 0.000 1.048 204 K CA 0.642 56.859 56.287 -0.116 0.000 0.940 204 K CB -0.013 32.388 32.500 -0.165 0.000 0.729 204 K HN 0.058 nan 8.250 nan 0.000 0.451 205 R N -0.253 120.147 120.500 -0.168 0.000 2.313 205 R HA 0.003 4.396 4.340 0.088 0.000 0.199 205 R C 1.039 177.333 176.300 -0.009 0.000 0.958 205 R CA 0.744 56.773 56.100 -0.119 0.000 1.047 205 R CB 0.187 30.414 30.300 -0.121 0.000 0.955 205 R HN 0.444 nan 8.270 nan 0.000 0.481 206 G N 2.003 110.811 108.800 0.014 0.000 2.166 206 G HA2 -0.273 3.740 3.960 0.088 0.000 0.260 206 G HA3 -0.273 3.740 3.960 0.088 0.000 0.260 206 G C 0.704 175.637 174.900 0.055 0.000 0.986 206 G CA 0.768 45.888 45.100 0.034 0.000 0.683 206 G HN 0.541 nan 8.290 nan 0.000 0.527 207 I N -2.223 118.401 120.570 0.089 0.000 4.025 207 I HA 0.461 4.683 4.170 0.088 0.000 0.336 207 I C 0.684 176.845 176.117 0.073 0.000 1.390 207 I CA -0.537 60.797 61.300 0.057 0.000 1.099 207 I CB 0.030 38.041 38.000 0.020 0.000 1.049 207 I HN 0.191 nan 8.210 nan 0.000 0.394 208 H N 1.548 120.645 119.070 0.045 0.000 2.562 208 H HA 0.591 5.200 4.556 0.088 0.000 0.352 208 H C -0.523 174.823 175.328 0.031 0.000 1.125 208 H CA -0.024 56.055 56.048 0.051 0.000 1.379 208 H CB 1.165 30.995 29.762 0.114 0.000 1.464 208 H HN 0.198 nan 8.280 nan 0.000 0.563 209 S N 3.443 118.724 115.700 -0.698 0.000 2.649 209 S HA 0.616 5.139 4.470 0.088 0.000 0.274 209 S C -1.330 172.923 174.600 -0.577 0.000 1.176 209 S CA -0.280 57.625 58.200 -0.492 0.000 0.988 209 S CB 0.296 63.367 63.200 -0.215 0.000 1.071 209 S HN 1.018 nan 8.310 nan 0.000 0.478 210 A N 3.968 126.540 122.820 -0.413 0.000 2.306 210 A HA 0.829 5.201 4.320 0.088 0.000 0.314 210 A C -0.191 177.293 177.584 -0.166 0.000 1.164 210 A CA -0.660 51.257 52.037 -0.199 0.000 0.822 210 A CB 0.127 19.132 19.000 0.008 0.000 1.130 210 A HN 1.225 nan 8.150 nan 0.000 0.496 211 I N -1.265 119.185 120.570 -0.201 0.000 2.740 211 I HA 0.556 4.779 4.170 0.088 0.000 0.303 211 I C -0.581 175.419 176.117 -0.195 0.000 1.044 211 I CA -0.871 60.288 61.300 -0.235 0.000 1.064 211 I CB 1.850 39.629 38.000 -0.367 0.000 1.249 211 I HN 0.386 nan 8.210 nan 0.000 0.433 212 D N 3.617 123.932 120.400 -0.143 0.000 2.344 212 D HA 0.389 5.082 4.640 0.088 0.000 0.253 212 D C 0.898 177.138 176.300 -0.100 0.000 1.255 212 D CA 0.206 54.157 54.000 -0.081 0.000 0.894 212 D CB 1.500 42.275 40.800 -0.042 0.000 1.067 212 D HN 0.773 nan 8.370 nan 0.000 0.492 213 A N 2.827 125.605 122.820 -0.069 0.000 2.167 213 A HA -0.070 4.302 4.320 0.088 0.000 0.214 213 A C 1.892 179.474 177.584 -0.002 0.000 1.151 213 A CA 0.896 52.918 52.037 -0.025 0.000 0.735 213 A CB -0.225 18.847 19.000 0.119 0.000 0.802 213 A HN 0.528 nan 8.150 nan 0.000 0.467 214 S N -0.684 115.027 115.700 0.019 0.000 2.603 214 S HA 0.060 4.583 4.470 0.088 0.000 0.220 214 S C 0.834 175.542 174.600 0.181 0.000 0.967 214 S CA -0.171 58.085 58.200 0.094 0.000 0.920 214 S CB -0.124 63.167 63.200 0.151 0.000 0.773 214 S HN 0.506 nan 8.310 nan 0.000 0.529 215 Q N 2.275 122.131 119.800 0.093 0.000 2.222 215 Q HA 0.319 4.712 4.340 0.088 0.000 0.211 215 Q C 0.500 176.562 176.000 0.103 0.000 1.013 215 Q CA 0.103 55.957 55.803 0.086 0.000 0.993 215 Q CB 0.408 29.164 28.738 0.031 0.000 1.151 215 Q HN 0.551 nan 8.270 nan 0.000 0.544 216 T N -2.759 111.845 114.554 0.084 0.000 2.868 216 T HA 0.166 4.568 4.350 0.088 0.000 0.292 216 T C -1.863 172.877 174.700 0.067 0.000 1.028 216 T CA -1.475 60.676 62.100 0.086 0.000 1.059 216 T CB 0.486 69.395 68.868 0.068 0.000 0.991 216 T HN 0.185 nan 8.240 nan 0.000 0.531 217 P HA -0.149 nan 4.420 nan 0.000 0.218 217 P C 1.023 178.360 177.300 0.061 0.000 1.154 217 P CA 1.240 64.370 63.100 0.050 0.000 0.872 217 P CB 0.009 31.713 31.700 0.008 0.000 0.790 218 D N -1.328 119.097 120.400 0.042 0.000 2.117 218 D HA -0.088 4.605 4.640 0.088 0.000 0.198 218 D C 2.026 178.383 176.300 0.095 0.000 0.982 218 D CA 0.946 54.982 54.000 0.060 0.000 0.828 218 D CB -0.820 39.996 40.800 0.028 0.000 0.967 218 D HN -0.001 nan 8.370 nan 0.000 0.464 219 V N 0.695 120.643 119.914 0.056 0.000 2.358 219 V HA -0.175 3.997 4.120 0.088 0.000 0.246 219 V C 2.643 178.743 176.094 0.009 0.000 1.047 219 V CA 0.897 63.215 62.300 0.031 0.000 1.035 219 V CB -0.347 31.485 31.823 0.015 0.000 0.658 219 V HN 0.044 nan 8.190 nan 0.000 0.452 220 V N -0.493 119.428 119.914 0.012 0.000 2.295 220 V HA -0.281 3.892 4.120 0.088 0.000 0.246 220 V C 2.165 178.233 176.094 -0.044 0.000 1.049 220 V CA 2.524 64.791 62.300 -0.055 0.000 1.024 220 V CB -0.723 31.078 31.823 -0.037 0.000 0.648 220 V HN 0.571 nan 8.190 nan 0.000 0.447 221 F N 1.523 121.419 119.950 -0.090 0.000 2.069 221 F HA -0.189 4.394 4.527 0.093 0.000 0.298 221 F C 2.294 178.034 175.800 -0.100 0.000 1.113 221 F CA 1.714 59.666 58.000 -0.081 0.000 1.214 221 F CB -0.580 38.395 39.000 -0.041 0.000 0.978 221 F HN 0.075 nan 8.300 nan 0.000 0.474 222 A N -0.889 121.953 122.820 0.036 0.000 2.019 222 A HA -0.125 4.248 4.320 0.088 0.000 0.219 222 A C 2.284 179.776 177.584 -0.155 0.000 1.164 222 A CA 1.805 53.802 52.037 -0.067 0.000 0.644 222 A CB -1.065 17.956 19.000 0.034 0.000 0.805 222 A HN 0.451 nan 8.150 nan 0.000 0.449 223 S N -0.204 115.398 115.700 -0.162 0.000 2.387 223 S HA -0.036 4.486 4.470 0.088 0.000 0.226 223 S C 1.764 176.187 174.600 -0.295 0.000 1.026 223 S CA 1.257 59.342 58.200 -0.192 0.000 0.972 223 S CB -0.384 62.704 63.200 -0.187 0.000 0.814 223 S HN 0.588 nan 8.310 nan 0.000 0.477 224 I N 1.479 121.800 120.570 -0.415 0.000 2.202 224 I HA -0.143 4.080 4.170 0.088 0.000 0.242 224 I C 2.076 177.768 176.117 -0.709 0.000 1.091 224 I CA 0.987 61.896 61.300 -0.651 0.000 1.368 224 I CB -0.453 37.113 38.000 -0.723 0.000 1.058 224 I HN 0.227 nan 8.210 nan 0.000 0.410 225 L N 0.808 121.719 121.223 -0.521 0.000 2.012 225 L HA -0.253 4.140 4.340 0.088 0.000 0.210 225 L C 2.944 179.762 176.870 -0.086 0.000 1.073 225 L CA 1.602 56.310 54.840 -0.220 0.000 0.748 225 L CB -0.864 41.050 42.059 -0.241 0.000 0.891 225 L HN 0.278 nan 8.230 nan 0.000 0.431 226 A N 0.087 122.825 122.820 -0.136 0.000 1.883 226 A HA -0.210 4.163 4.320 0.088 0.000 0.217 226 A C 2.538 180.086 177.584 -0.059 0.000 1.186 226 A CA 1.965 53.958 52.037 -0.074 0.000 0.624 226 A CB -0.738 18.210 19.000 -0.085 0.000 0.822 226 A HN 0.431 nan 8.150 nan 0.000 0.444 227 A N -1.111 121.634 122.820 -0.126 0.000 1.902 227 A HA 0.005 4.378 4.320 0.088 0.000 0.217 227 A C 1.941 179.568 177.584 0.071 0.000 1.181 227 A CA 1.587 53.579 52.037 -0.076 0.000 0.623 227 A CB -0.715 18.191 19.000 -0.157 0.000 0.818 227 A HN 0.429 nan 8.150 nan 0.000 0.443 228 F N 1.442 121.314 119.950 -0.130 0.000 2.126 228 F HA -0.174 4.405 4.527 0.087 0.000 0.299 228 F C 3.032 178.764 175.800 -0.113 0.000 1.096 228 F CA 1.119 59.010 58.000 -0.182 0.000 1.255 228 F CB -1.217 37.606 39.000 -0.295 0.000 0.997 228 F HN 0.418 nan 8.300 nan 0.000 0.479 229 S N -0.515 115.277 115.700 0.152 0.000 2.399 229 S HA -0.187 4.335 4.470 0.088 0.000 0.231 229 S C 1.991 176.614 174.600 0.038 0.000 1.022 229 S CA 1.016 59.269 58.200 0.088 0.000 0.983 229 S CB -0.496 62.750 63.200 0.077 0.000 0.803 229 S HN 0.370 nan 8.310 nan 0.000 0.480 230 K N 1.060 121.477 120.400 0.027 0.000 2.116 230 K HA 0.207 4.579 4.320 0.088 0.000 0.203 230 K C 2.477 179.075 176.600 -0.003 0.000 1.052 230 K CA 0.872 57.163 56.287 0.007 0.000 0.952 230 K CB -0.407 32.092 32.500 -0.002 0.000 0.729 230 K HN 0.484 nan 8.250 nan 0.000 0.446 231 A N 0.892 123.712 122.820 -0.001 0.000 1.930 231 A HA -0.128 4.245 4.320 0.088 0.000 0.217 231 A C 2.065 179.610 177.584 -0.065 0.000 1.175 231 A CA 2.112 54.128 52.037 -0.035 0.000 0.627 231 A CB -0.695 18.277 19.000 -0.047 0.000 0.815 231 A HN 0.457 nan 8.150 nan 0.000 0.443 232 T N -3.732 110.782 114.554 -0.067 0.000 3.081 232 T HA 0.312 4.714 4.350 0.088 0.000 0.250 232 T C 0.778 175.459 174.700 -0.032 0.000 1.100 232 T CA 0.699 62.755 62.100 -0.073 0.000 1.038 232 T CB -0.493 68.319 68.868 -0.093 0.000 0.962 232 T HN 0.402 nan 8.240 nan 0.000 0.516 233 S N 0.000 115.691 115.700 -0.016 0.000 2.498 233 S HA 0.000 4.523 4.470 0.088 0.000 0.327 233 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 233 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517