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 1tmb_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.337 61.300 0.063 0.000 1.566 16 I CB 0.000 38.023 38.000 0.039 0.000 1.214 17 V N 5.742 125.696 119.914 0.066 0.000 2.370 17 V HA 0.503 4.577 4.120 -0.078 0.000 0.283 17 V C 0.746 176.879 176.094 0.065 0.000 1.023 17 V CA -0.301 62.035 62.300 0.060 0.000 0.857 17 V CB 1.265 33.123 31.823 0.058 0.000 0.985 17 V HN 0.869 nan 8.190 nan 0.000 0.443 18 E N 1.639 121.870 120.200 0.052 0.000 2.957 18 E HA -0.158 4.145 4.350 -0.078 0.000 0.287 18 E C 0.622 177.253 176.600 0.053 0.000 0.976 18 E CA 0.958 57.388 56.400 0.050 0.000 0.907 18 E CB -1.207 28.528 29.700 0.059 0.000 1.456 18 E HN 0.989 nan 8.360 nan 0.000 0.421 19 G N -0.464 108.364 108.800 0.045 0.000 2.641 19 G HA2 0.675 4.588 3.960 -0.078 0.000 0.239 19 G HA3 0.675 4.588 3.960 -0.078 0.000 0.239 19 G C -0.094 174.818 174.900 0.021 0.000 1.402 19 G CA 0.382 45.504 45.100 0.036 0.000 1.046 19 G HN 0.125 nan 8.290 nan 0.000 0.565 20 S N -1.044 114.660 115.700 0.008 0.000 2.671 20 S HA 0.453 4.877 4.470 -0.078 0.000 0.277 20 S C -1.787 172.806 174.600 -0.012 0.000 1.165 20 S CA -0.809 57.393 58.200 0.005 0.000 0.822 20 S CB 1.784 64.990 63.200 0.010 0.000 1.150 20 S HN 0.527 nan 8.310 nan 0.000 0.479 21 D N 1.516 121.916 120.400 -0.000 0.000 2.372 21 D HA 0.511 5.105 4.640 -0.078 0.000 0.243 21 D C 0.204 176.514 176.300 0.016 0.000 1.121 21 D CA -0.036 53.965 54.000 0.000 0.000 0.898 21 D CB 0.644 41.467 40.800 0.037 0.000 1.202 21 D HN 0.668 nan 8.370 nan 0.000 0.428 22 A N 2.083 124.914 122.820 0.017 0.000 2.332 22 A HA 0.227 4.500 4.320 -0.078 0.000 0.258 22 A C 0.491 178.131 177.584 0.092 0.000 1.087 22 A CA -0.414 51.630 52.037 0.011 0.000 0.802 22 A CB 0.316 19.291 19.000 -0.042 0.000 1.042 22 A HN 0.529 nan 8.150 nan 0.000 0.489 23 E N 0.362 120.560 120.200 -0.004 0.000 2.342 23 E HA 0.268 4.571 4.350 -0.078 0.000 0.257 23 E C -0.307 176.228 176.600 -0.108 0.000 1.150 23 E CA -0.622 55.751 56.400 -0.046 0.000 0.926 23 E CB 0.543 30.209 29.700 -0.057 0.000 1.074 23 E HN 0.469 nan 8.360 nan 0.000 0.449 24 I N 1.437 121.903 120.570 -0.173 0.000 2.588 24 I HA 0.037 4.160 4.170 -0.078 0.000 0.283 24 I C 1.396 177.446 176.117 -0.112 0.000 1.119 24 I CA 0.707 61.893 61.300 -0.190 0.000 1.419 24 I CB -0.180 37.723 38.000 -0.161 0.000 1.394 24 I HN 0.901 nan 8.210 nan 0.000 0.562 25 G N 5.294 114.043 108.800 -0.086 0.000 2.179 25 G HA2 -0.334 3.579 3.960 -0.078 0.000 0.257 25 G HA3 -0.334 3.579 3.960 -0.078 0.000 0.257 25 G C 0.967 175.707 174.900 -0.267 0.000 1.010 25 G CA 0.680 45.681 45.100 -0.164 0.000 0.736 25 G HN 0.658 nan 8.290 nan 0.000 0.513 26 M N -0.386 119.062 119.600 -0.254 0.000 2.229 26 M HA 0.150 4.583 4.480 -0.078 0.000 0.264 26 M C 1.365 177.336 176.300 -0.549 0.000 1.063 26 M CA 1.878 56.989 55.300 -0.316 0.000 1.114 26 M CB 0.244 32.713 32.600 -0.218 0.000 1.387 26 M HN 0.348 nan 8.290 nan 0.000 0.420 27 S N 0.091 115.414 115.700 -0.628 0.000 2.312 27 S HA 0.357 4.780 4.470 -0.078 0.000 0.173 27 S C -2.272 171.693 174.600 -1.057 0.000 1.488 27 S CA -1.266 56.318 58.200 -1.027 0.000 1.239 27 S CB 0.756 63.620 63.200 -0.560 0.000 1.215 27 S HN 0.126 nan 8.310 nan 0.000 0.438 28 P HA 0.196 nan 4.420 nan 0.000 0.249 28 P C 0.528 177.587 177.300 -0.401 0.000 1.229 28 P CA 0.049 62.771 63.100 -0.631 0.000 0.788 28 P CB -0.312 31.131 31.700 -0.428 0.000 1.072 29 W N -1.187 120.097 121.300 -0.027 0.000 3.211 29 W HA 0.405 5.024 4.660 -0.069 0.000 0.292 29 W C 0.540 177.082 176.519 0.038 0.000 1.268 29 W CA -0.467 56.872 57.345 -0.011 0.000 1.702 29 W CB -1.324 28.118 29.460 -0.030 0.000 1.092 29 W HN -0.171 nan 8.180 nan 0.000 0.643 30 Q N 2.293 122.065 119.800 -0.047 0.000 2.289 30 Q HA 0.302 4.595 4.340 -0.078 0.000 0.273 30 Q C -0.670 175.456 176.000 0.210 0.000 1.029 30 Q CA 0.239 56.103 55.803 0.101 0.000 0.896 30 Q CB 0.870 29.554 28.738 -0.090 0.000 1.182 30 Q HN 0.103 nan 8.270 nan 0.000 0.385 31 V N 5.448 125.530 119.914 0.280 0.000 2.715 31 V HA 0.471 4.544 4.120 -0.078 0.000 0.310 31 V C -0.320 175.993 176.094 0.365 0.000 1.054 31 V CA -0.945 61.528 62.300 0.288 0.000 0.928 31 V CB 1.828 33.790 31.823 0.231 0.000 1.007 31 V HN 0.962 nan 8.190 nan 0.000 0.437 32 M N 4.680 124.442 119.600 0.269 0.000 2.167 32 M HA 0.531 4.964 4.480 -0.078 0.000 0.333 32 M C -1.539 174.865 176.300 0.174 0.000 1.030 32 M CA -0.408 55.001 55.300 0.183 0.000 0.963 32 M CB 0.982 33.505 32.600 -0.129 0.000 1.589 32 M HN 0.500 nan 8.290 nan 0.000 0.431 33 L N 5.742 127.071 121.223 0.177 0.000 2.281 33 L HA 0.414 4.707 4.340 -0.078 0.000 0.285 33 L C -1.314 175.649 176.870 0.155 0.000 1.074 33 L CA -0.063 54.863 54.840 0.143 0.000 0.817 33 L CB 0.545 42.662 42.059 0.097 0.000 1.168 33 L HN 0.739 nan 8.230 nan 0.000 0.434 34 F N 4.109 124.057 119.950 -0.003 0.000 2.518 34 F HA 0.454 4.946 4.527 -0.058 0.000 0.323 34 F C 0.430 176.221 175.800 -0.015 0.000 1.129 34 F CA -0.588 57.399 58.000 -0.021 0.000 0.920 34 F CB 1.559 40.537 39.000 -0.037 0.000 1.160 34 F HN 0.403 nan 8.300 nan 0.000 0.440 35 R N 1.420 121.562 120.500 -0.596 0.000 2.611 35 R HA 0.393 4.686 4.340 -0.078 0.000 0.243 35 R C -0.379 175.759 176.300 -0.270 0.000 1.260 35 R CA -0.550 55.335 56.100 -0.359 0.000 1.095 35 R CB 0.998 31.088 30.300 -0.350 0.000 1.259 35 R HN 0.601 nan 8.270 nan 0.000 0.575 36 S N 1.648 117.316 115.700 -0.053 0.000 2.430 36 S HA 0.199 4.623 4.470 -0.078 0.000 0.282 36 S C -2.121 172.442 174.600 -0.062 0.000 1.186 36 S CA -1.337 56.836 58.200 -0.046 0.000 1.060 36 S CB 0.487 63.673 63.200 -0.024 0.000 0.966 36 S HN 0.254 nan 8.310 nan 0.000 0.501 37 P HA 0.115 nan 4.420 nan 0.000 0.271 37 P C -0.600 176.617 177.300 -0.139 0.000 1.220 37 P CA -0.382 62.674 63.100 -0.074 0.000 0.768 37 P CB 0.344 32.003 31.700 -0.069 0.000 0.848 38 Q N 2.953 122.695 119.800 -0.097 0.000 2.262 38 Q HA 0.030 4.323 4.340 -0.078 0.000 0.298 38 Q C 0.439 176.200 176.000 -0.398 0.000 1.083 38 Q CA 1.066 56.797 55.803 -0.120 0.000 0.962 38 Q CB 0.090 28.963 28.738 0.225 0.000 1.104 38 Q HN 0.664 nan 8.270 nan 0.000 0.376 39 E N 0.767 120.279 120.200 -1.146 0.000 2.392 39 E HA 0.331 4.634 4.350 -0.078 0.000 0.281 39 E C -1.357 174.679 176.600 -0.940 0.000 1.088 39 E CA -0.887 55.053 56.400 -0.767 0.000 0.850 39 E CB 0.493 30.000 29.700 -0.321 0.000 1.267 39 E HN 0.363 nan 8.360 nan 0.000 0.438 40 L N 2.331 123.348 121.223 -0.343 0.000 2.418 40 L HA 0.113 4.406 4.340 -0.078 0.000 0.274 40 L C -0.325 176.482 176.870 -0.106 0.000 1.135 40 L CA -0.292 54.481 54.840 -0.111 0.000 0.870 40 L CB 0.465 42.543 42.059 0.033 0.000 1.154 40 L HN 0.685 nan 8.230 nan 0.000 0.462 41 L N 5.235 126.413 121.223 -0.074 0.000 2.265 41 L HA 0.275 4.568 4.340 -0.078 0.000 0.195 41 L C 0.343 177.234 176.870 0.034 0.000 1.083 41 L CA 0.895 55.714 54.840 -0.035 0.000 0.798 41 L CB 0.092 42.121 42.059 -0.051 0.000 0.989 41 L HN 0.729 nan 8.230 nan 0.000 0.472 42 c N -3.204 115.439 118.600 0.072 0.000 3.272 42 c HA 0.646 5.169 4.570 -0.078 0.000 0.363 42 c C 0.391 174.586 174.090 0.174 0.000 1.514 42 c CA -0.847 55.546 56.329 0.108 0.000 1.185 42 c CB 0.843 43.382 42.510 0.047 0.000 1.716 42 c HN 0.470 nan 8.230 nan 0.000 0.440 43 G N -0.046 108.870 108.800 0.195 0.000 2.535 43 G HA2 0.871 4.784 3.960 -0.078 0.000 0.303 43 G HA3 0.871 4.784 3.960 -0.078 0.000 0.303 43 G C -0.585 174.433 174.900 0.197 0.000 1.237 43 G CA 0.468 45.719 45.100 0.251 0.000 0.986 43 G HN 1.797 nan 8.290 nan 0.000 0.494 44 A N -1.231 121.723 122.820 0.223 0.000 2.456 44 A HA 0.787 5.061 4.320 -0.078 0.000 0.294 44 A C -0.489 177.235 177.584 0.232 0.000 1.057 44 A CA 0.219 52.377 52.037 0.201 0.000 0.623 44 A CB 0.704 19.815 19.000 0.185 0.000 1.338 44 A HN 2.221 nan 8.150 nan 0.000 0.464 45 S N -0.724 115.113 115.700 0.230 0.000 2.546 45 S HA 0.671 5.094 4.470 -0.078 0.000 0.274 45 S C -1.273 173.475 174.600 0.246 0.000 1.121 45 S CA -0.574 57.783 58.200 0.263 0.000 0.887 45 S CB 1.422 64.780 63.200 0.263 0.000 1.094 45 S HN 1.907 nan 8.310 nan 0.000 0.474 46 L N 3.434 124.822 121.223 0.274 0.000 2.315 46 L HA 0.499 4.792 4.340 -0.078 0.000 0.283 46 L C 0.783 177.760 176.870 0.179 0.000 1.089 46 L CA -0.223 54.756 54.840 0.233 0.000 0.833 46 L CB 0.369 42.558 42.059 0.217 0.000 1.170 46 L HN 0.860 nan 8.230 nan 0.000 0.442 47 I N 1.141 121.815 120.570 0.172 0.000 4.070 47 I HA 0.369 4.492 4.170 -0.078 0.000 0.328 47 I C 0.314 176.503 176.117 0.119 0.000 1.298 47 I CA 0.392 61.758 61.300 0.110 0.000 1.173 47 I CB 0.195 38.255 38.000 0.100 0.000 1.051 47 I HN 0.642 nan 8.210 nan 0.000 0.409 48 S N 0.945 116.771 115.700 0.209 0.000 2.669 48 S HA 0.142 4.565 4.470 -0.078 0.000 0.266 48 S C -0.317 174.543 174.600 0.434 0.000 1.149 48 S CA 0.059 58.433 58.200 0.290 0.000 0.842 48 S CB 0.769 64.148 63.200 0.297 0.000 1.160 48 S HN 0.293 nan 8.310 nan 0.000 0.487 49 D N -0.118 120.570 120.400 0.481 0.000 2.363 49 D HA 0.152 4.746 4.640 -0.078 0.000 0.226 49 D C 1.217 177.600 176.300 0.138 0.000 1.020 49 D CA 0.276 54.466 54.000 0.316 0.000 0.892 49 D CB -0.040 40.695 40.800 -0.108 0.000 0.900 49 D HN 0.325 nan 8.370 nan 0.000 0.531 50 R N -1.274 119.306 120.500 0.133 0.000 2.435 50 R HA 0.185 4.479 4.340 -0.078 0.000 0.221 50 R C -0.555 175.629 176.300 -0.192 0.000 0.885 50 R CA 0.015 56.063 56.100 -0.086 0.000 1.018 50 R CB 0.368 30.520 30.300 -0.247 0.000 1.259 50 R HN 0.123 nan 8.270 nan 0.000 0.597 51 W N 0.403 121.767 121.300 0.107 0.000 2.632 51 W HA 0.533 5.146 4.660 -0.078 0.000 0.328 51 W C -0.354 176.234 176.519 0.114 0.000 1.044 51 W CA -0.689 56.715 57.345 0.098 0.000 1.225 51 W CB 1.640 31.139 29.460 0.066 0.000 1.396 51 W HN -0.419 nan 8.180 nan 0.000 0.499 52 V N 4.312 124.460 119.914 0.390 0.000 2.680 52 V HA 0.484 4.557 4.120 -0.078 0.000 0.309 52 V C -1.037 175.233 176.094 0.295 0.000 1.052 52 V CA -1.101 61.371 62.300 0.287 0.000 0.908 52 V CB 1.732 33.685 31.823 0.217 0.000 1.001 52 V HN 0.336 nan 8.190 nan 0.000 0.431 53 L N 4.095 125.462 121.223 0.240 0.000 2.333 53 L HA 0.867 5.160 4.340 -0.078 0.000 0.280 53 L C -0.215 176.770 176.870 0.192 0.000 1.004 53 L CA 0.744 55.715 54.840 0.219 0.000 0.820 53 L CB 1.822 43.997 42.059 0.193 0.000 1.247 53 L HN 0.837 nan 8.230 nan 0.000 0.416 54 T N 2.970 117.628 114.554 0.173 0.000 2.754 54 T HA 0.821 5.124 4.350 -0.078 0.000 0.296 54 T C -1.182 173.563 174.700 0.075 0.000 1.205 54 T CA -0.065 62.106 62.100 0.119 0.000 1.009 54 T CB 1.338 70.263 68.868 0.095 0.000 1.368 54 T HN 0.842 nan 8.240 nan 0.000 0.509 55 A N 0.876 123.689 122.820 -0.010 0.000 2.363 55 A HA 0.667 4.940 4.320 -0.078 0.000 0.270 55 A C 1.544 179.019 177.584 -0.181 0.000 1.121 55 A CA 0.303 52.285 52.037 -0.092 0.000 0.800 55 A CB 0.047 18.928 19.000 -0.197 0.000 1.052 55 A HN 1.185 nan 8.150 nan 0.000 0.493 56 A N 1.412 124.080 122.820 -0.252 0.000 1.978 56 A HA -0.183 4.090 4.320 -0.078 0.000 0.220 56 A C 1.789 179.172 177.584 -0.335 0.000 1.170 56 A CA 1.812 53.591 52.037 -0.430 0.000 0.636 56 A CB -1.012 17.377 19.000 -1.019 0.000 0.810 56 A HN 1.109 nan 8.150 nan 0.000 0.448 57 H N -2.168 116.787 119.070 -0.192 0.000 2.545 57 H HA -0.049 4.460 4.556 -0.078 0.000 0.282 57 H C 1.719 177.074 175.328 0.044 0.000 1.020 57 H CA 1.189 57.271 56.048 0.057 0.000 1.243 57 H CB -0.571 29.295 29.762 0.173 0.000 1.377 57 H HN 0.418 nan 8.280 nan 0.000 0.581 58 c N 1.180 119.626 118.600 -0.256 0.000 2.446 58 c HA 0.173 4.696 4.570 -0.078 0.000 0.279 58 c C 1.496 175.564 174.090 -0.036 0.000 1.366 58 c CA -0.065 56.177 56.329 -0.146 0.000 1.763 58 c CB -0.656 41.752 42.510 -0.170 0.000 1.929 58 c HN 0.365 nan 8.230 nan 0.000 0.509 59 L N 0.051 121.254 121.223 -0.032 0.000 2.365 59 L HA 0.440 4.733 4.340 -0.078 0.000 0.267 59 L C 0.614 177.484 176.870 0.001 0.000 1.033 59 L CA -0.239 54.594 54.840 -0.012 0.000 0.802 59 L CB 0.824 42.876 42.059 -0.011 0.000 1.267 59 L HN 0.081 nan 8.230 nan 0.000 0.457 60 T N -3.792 110.743 114.554 -0.031 0.000 2.934 60 T HA 0.249 4.552 4.350 -0.078 0.000 0.283 60 T C 0.736 175.417 174.700 -0.032 0.000 1.005 60 T CA -0.686 61.393 62.100 -0.035 0.000 1.041 60 T CB 1.658 70.504 68.868 -0.036 0.000 1.042 60 T HN 0.557 nan 8.240 nan 0.000 0.505 61 E N 1.104 121.278 120.200 -0.043 0.000 2.164 61 E HA -0.268 4.035 4.350 -0.078 0.000 0.206 61 E C 2.114 178.700 176.600 -0.024 0.000 1.032 61 E CA 2.283 58.660 56.400 -0.039 0.000 0.832 61 E CB -0.295 29.372 29.700 -0.055 0.000 0.742 61 E HN 0.809 nan 8.360 nan 0.000 0.460 62 N N 0.175 118.860 118.700 -0.025 0.000 2.396 62 N HA -0.132 4.561 4.740 -0.078 0.000 0.180 62 N C 0.488 175.990 175.510 -0.014 0.000 1.028 62 N CA 1.095 54.134 53.050 -0.018 0.000 0.893 62 N CB -0.030 38.444 38.487 -0.021 0.000 0.967 62 N HN 0.113 nan 8.380 nan 0.000 0.440 63 D N 0.874 121.264 120.400 -0.018 0.000 2.348 63 D HA 0.087 4.680 4.640 -0.078 0.000 0.216 63 D C 0.711 177.002 176.300 -0.014 0.000 0.970 63 D CA 0.551 54.539 54.000 -0.021 0.000 0.889 63 D CB 0.193 40.977 40.800 -0.028 0.000 0.912 63 D HN 0.411 nan 8.370 nan 0.000 0.524 64 L N -1.887 119.337 121.223 0.002 0.000 2.403 64 L HA 0.556 4.849 4.340 -0.078 0.000 0.253 64 L C -0.994 175.905 176.870 0.050 0.000 1.045 64 L CA -1.209 53.646 54.840 0.025 0.000 0.845 64 L CB 1.244 43.316 42.059 0.023 0.000 1.447 64 L HN -0.378 nan 8.230 nan 0.000 0.411 65 L N 0.720 121.999 121.223 0.094 0.000 2.341 65 L HA 0.743 5.037 4.340 -0.078 0.000 0.267 65 L C -0.626 176.325 176.870 0.135 0.000 1.009 65 L CA -0.613 54.295 54.840 0.113 0.000 0.819 65 L CB 2.302 44.452 42.059 0.153 0.000 1.323 65 L HN 0.386 nan 8.230 nan 0.000 0.425 66 V N 3.212 123.188 119.914 0.103 0.000 2.417 66 V HA 0.544 4.617 4.120 -0.078 0.000 0.291 66 V C -0.262 175.882 176.094 0.083 0.000 1.024 66 V CA -0.716 61.647 62.300 0.106 0.000 0.861 66 V CB 1.753 33.632 31.823 0.094 0.000 0.985 66 V HN 0.621 nan 8.190 nan 0.000 0.436 67 R N 6.081 126.626 120.500 0.074 0.000 2.337 67 R HA 0.663 4.956 4.340 -0.078 0.000 0.319 67 R C -1.126 175.217 176.300 0.072 0.000 0.954 67 R CA -0.413 55.702 56.100 0.024 0.000 0.840 67 R CB 1.562 31.808 30.300 -0.090 0.000 1.164 67 R HN 0.585 nan 8.270 nan 0.000 0.472 68 I N 0.697 121.314 120.570 0.078 0.000 2.441 68 I HA 0.473 4.596 4.170 -0.078 0.000 0.295 68 I C 0.977 177.152 176.117 0.098 0.000 0.994 68 I CA -0.596 60.775 61.300 0.117 0.000 1.144 68 I CB 2.036 40.121 38.000 0.142 0.000 1.314 68 I HN 0.884 nan 8.210 nan 0.000 0.445 69 G N 3.611 112.484 108.800 0.123 0.000 2.134 69 G HA2 -0.192 3.721 3.960 -0.078 0.000 0.209 69 G HA3 -0.192 3.721 3.960 -0.078 0.000 0.209 69 G C 0.056 175.006 174.900 0.083 0.000 0.993 69 G CA -0.548 44.616 45.100 0.107 0.000 0.669 69 G HN 0.587 nan 8.290 nan 0.000 0.519 70 K N -0.971 119.527 120.400 0.165 0.000 2.154 70 K HA 0.561 4.834 4.320 -0.078 0.000 0.264 70 K C 0.753 177.606 176.600 0.421 0.000 1.008 70 K CA -0.228 56.185 56.287 0.210 0.000 0.937 70 K CB 1.211 33.766 32.500 0.091 0.000 1.002 70 K HN 0.327 nan 8.250 nan 0.000 0.469 71 H N -0.238 118.970 119.070 0.230 0.000 2.067 71 H HA 0.117 4.614 4.556 -0.099 0.000 0.220 71 H C 0.047 175.595 175.328 0.367 0.000 0.883 71 H CA 0.273 56.462 56.048 0.234 0.000 1.042 71 H CB 0.388 30.190 29.762 0.067 0.000 1.305 71 H HN 0.466 nan 8.280 nan 0.000 0.430 72 S N 0.923 116.721 115.700 0.163 0.000 2.531 72 S HA 0.105 4.528 4.470 -0.078 0.000 0.279 72 S C 1.437 175.987 174.600 -0.084 0.000 1.305 72 S CA -0.206 58.016 58.200 0.038 0.000 1.058 72 S CB 0.654 63.852 63.200 -0.002 0.000 0.899 72 S HN 0.519 nan 8.310 nan 0.000 0.493 73 R N 2.870 123.303 120.500 -0.113 0.000 2.070 73 R HA -0.082 4.211 4.340 -0.078 0.000 0.233 73 R C 1.850 177.957 176.300 -0.321 0.000 1.137 73 R CA 2.332 58.165 56.100 -0.444 0.000 0.945 73 R CB -0.710 29.523 30.300 -0.112 0.000 0.845 73 R HN 0.704 nan 8.270 nan 0.000 0.430 74 T N 0.510 114.976 114.554 -0.148 0.000 2.901 74 T HA 0.103 4.406 4.350 -0.078 0.000 0.252 74 T C 0.190 174.845 174.700 -0.076 0.000 1.035 74 T CA 0.174 62.225 62.100 -0.081 0.000 1.142 74 T CB 0.106 68.958 68.868 -0.027 0.000 0.869 74 T HN 0.071 nan 8.240 nan 0.000 0.442 75 R N 1.065 121.525 120.500 -0.067 0.000 2.694 75 R HA 0.278 4.571 4.340 -0.078 0.000 0.268 75 R C 0.038 176.293 176.300 -0.076 0.000 1.061 75 R CA -0.425 55.646 56.100 -0.047 0.000 1.133 75 R CB -0.280 29.991 30.300 -0.048 0.000 1.020 75 R HN 0.340 nan 8.270 nan 0.000 0.475 76 Y N 0.858 121.080 120.300 -0.131 0.000 2.803 76 Y HA 0.261 4.787 4.550 -0.041 0.000 0.427 76 Y C 1.569 177.401 175.900 -0.113 0.000 1.339 76 Y CA 0.009 58.020 58.100 -0.149 0.000 1.702 76 Y CB 0.407 38.788 38.460 -0.133 0.000 1.659 76 Y HN 0.560 nan 8.280 nan 0.000 0.721 77 R N -0.946 119.163 120.500 -0.651 0.000 4.379 77 R HA 0.264 4.557 4.340 -0.078 0.000 0.112 77 R C 0.599 176.741 176.300 -0.264 0.000 0.659 77 R CA 0.551 56.411 56.100 -0.399 0.000 1.167 77 R CB -0.216 30.030 30.300 -0.089 0.000 1.572 77 R HN 0.696 nan 8.270 nan 0.000 0.426 78 N N 0.488 119.064 118.700 -0.206 0.000 2.203 78 N HA 0.185 4.878 4.740 -0.078 0.000 0.207 78 N C 0.760 176.169 175.510 -0.168 0.000 1.130 78 N CA -0.127 52.838 53.050 -0.142 0.000 0.861 78 N CB 0.703 39.142 38.487 -0.079 0.000 1.005 78 N HN 0.194 nan 8.380 nan 0.000 0.507 79 I N 0.669 121.078 120.570 -0.268 0.000 2.522 79 I HA -0.002 4.122 4.170 -0.078 0.000 0.240 79 I C 1.080 177.076 176.117 -0.201 0.000 1.078 79 I CA 0.725 61.820 61.300 -0.341 0.000 1.422 79 I CB -1.134 36.538 38.000 -0.547 0.000 1.188 79 I HN 0.172 nan 8.210 nan 0.000 0.442 80 E N 2.602 122.666 120.200 -0.227 0.000 2.373 80 E HA 0.240 4.543 4.350 -0.078 0.000 0.263 80 E C -0.694 175.862 176.600 -0.073 0.000 1.073 80 E CA -0.409 55.909 56.400 -0.136 0.000 0.894 80 E CB 1.149 30.741 29.700 -0.180 0.000 1.008 80 E HN -0.121 nan 8.360 nan 0.000 0.420 81 K N 2.582 122.984 120.400 0.002 0.000 2.324 81 K HA 0.455 4.728 4.320 -0.078 0.000 0.253 81 K C -0.603 176.027 176.600 0.050 0.000 0.932 81 K CA -0.625 55.686 56.287 0.040 0.000 0.799 81 K CB 1.411 33.944 32.500 0.055 0.000 1.154 81 K HN 0.480 nan 8.250 nan 0.000 0.425 82 I N 2.291 122.896 120.570 0.059 0.000 2.377 82 I HA 0.443 4.566 4.170 -0.078 0.000 0.293 82 I C 0.154 176.296 176.117 0.042 0.000 0.987 82 I CA -0.466 60.864 61.300 0.049 0.000 1.185 82 I CB 1.942 39.970 38.000 0.047 0.000 1.341 82 I HN 0.618 nan 8.210 nan 0.000 0.455 83 S N 6.444 122.170 115.700 0.044 0.000 2.671 83 S HA 0.714 5.137 4.470 -0.078 0.000 0.299 83 S C -0.558 174.059 174.600 0.028 0.000 1.116 83 S CA -1.076 57.143 58.200 0.032 0.000 0.912 83 S CB 2.349 65.568 63.200 0.031 0.000 1.130 83 S HN 0.449 nan 8.310 nan 0.000 0.501 84 M N 1.805 121.411 119.600 0.011 0.000 2.456 84 M HA 0.468 4.901 4.480 -0.078 0.000 0.324 84 M C -1.230 175.063 176.300 -0.013 0.000 1.124 84 M CA -0.551 54.751 55.300 0.003 0.000 0.959 84 M CB 1.038 33.636 32.600 -0.003 0.000 1.692 84 M HN 0.469 nan 8.290 nan 0.000 0.444 85 L N 1.382 122.598 121.223 -0.012 0.000 2.371 85 L HA 0.266 4.560 4.340 -0.078 0.000 0.272 85 L C 1.290 178.130 176.870 -0.051 0.000 1.124 85 L CA -0.146 54.675 54.840 -0.031 0.000 0.816 85 L CB 0.564 42.614 42.059 -0.015 0.000 1.129 85 L HN 0.857 nan 8.230 nan 0.000 0.448 86 E N 1.264 121.417 120.200 -0.077 0.000 2.250 86 E HA -0.008 4.295 4.350 -0.078 0.000 0.192 86 E C 0.001 176.549 176.600 -0.086 0.000 0.986 86 E CA 0.524 56.880 56.400 -0.075 0.000 0.849 86 E CB 0.615 30.263 29.700 -0.086 0.000 0.797 86 E HN 0.495 nan 8.360 nan 0.000 0.482 87 K N -0.413 119.924 120.400 -0.105 0.000 2.703 87 K HA 0.366 4.639 4.320 -0.078 0.000 0.285 87 K C -2.086 174.409 176.600 -0.175 0.000 1.014 87 K CA -0.406 55.765 56.287 -0.192 0.000 0.858 87 K CB 0.899 33.237 32.500 -0.270 0.000 1.467 87 K HN -0.012 nan 8.250 nan 0.000 0.383 88 I N 3.092 123.476 120.570 -0.310 0.000 2.509 88 I HA 0.461 4.584 4.170 -0.078 0.000 0.293 88 I C -1.100 174.802 176.117 -0.357 0.000 1.020 88 I CA -0.940 60.264 61.300 -0.161 0.000 1.088 88 I CB 1.497 39.457 38.000 -0.068 0.000 1.267 88 I HN 0.485 nan 8.210 nan 0.000 0.430 89 Y N 6.016 126.387 120.300 0.119 0.000 2.346 89 Y HA 0.564 5.066 4.550 -0.079 0.000 0.332 89 Y C -0.206 175.894 175.900 0.334 0.000 0.985 89 Y CA -0.722 57.484 58.100 0.176 0.000 1.112 89 Y CB 1.427 39.962 38.460 0.124 0.000 1.170 89 Y HN 0.242 nan 8.280 nan 0.000 0.447 90 I N 2.890 123.705 120.570 0.407 0.000 2.460 90 I HA 0.211 4.334 4.170 -0.078 0.000 0.298 90 I C 0.257 176.465 176.117 0.152 0.000 0.989 90 I CA -1.056 60.395 61.300 0.252 0.000 1.173 90 I CB 1.310 39.395 38.000 0.142 0.000 1.338 90 I HN 0.648 nan 8.210 nan 0.000 0.456 91 H N 7.741 126.579 119.070 -0.386 0.000 3.125 91 H HA 0.008 4.517 4.556 -0.079 0.000 0.310 91 H C -1.702 173.514 175.328 -0.186 0.000 0.980 91 H CA -0.644 54.922 56.048 -0.803 0.000 1.422 91 H CB 1.289 30.541 29.762 -0.850 0.000 1.432 91 H HN 0.330 nan 8.280 nan 0.000 0.577 92 P HA -0.081 nan 4.420 nan 0.000 0.220 92 P C 0.779 178.168 177.300 0.148 0.000 1.148 92 P CA 1.153 64.268 63.100 0.026 0.000 0.803 92 P CB 0.316 32.018 31.700 0.004 0.000 0.782 93 R N -1.321 119.378 120.500 0.332 0.000 2.466 93 R HA 0.126 4.419 4.340 -0.078 0.000 0.279 93 R C 0.224 176.608 176.300 0.140 0.000 0.976 93 R CA -0.650 55.581 56.100 0.219 0.000 1.081 93 R CB -0.624 29.780 30.300 0.173 0.000 1.215 93 R HN 0.237 nan 8.270 nan 0.000 0.546 94 Y N 2.048 122.385 120.300 0.061 0.000 2.620 94 Y HA -0.002 4.501 4.550 -0.077 0.000 0.330 94 Y C -0.112 175.777 175.900 -0.018 0.000 1.186 94 Y CA -0.682 57.411 58.100 -0.012 0.000 1.467 94 Y CB 0.204 38.709 38.460 0.074 0.000 1.262 94 Y HN -0.138 nan 8.280 nan 0.000 0.550 95 N N 8.387 126.873 118.700 -0.356 0.000 2.678 95 N HA 0.072 4.765 4.740 -0.078 0.000 0.231 95 N C -0.400 174.687 175.510 -0.706 0.000 1.038 95 N CA -0.697 52.006 53.050 -0.577 0.000 0.932 95 N CB -0.081 38.204 38.487 -0.337 0.000 1.176 95 N HN 0.815 nan 8.380 nan 0.000 0.511 96 W N 4.252 125.070 121.300 -0.802 0.000 3.043 96 W HA 0.209 4.822 4.660 -0.078 0.000 0.435 96 W C 0.890 177.230 176.519 -0.298 0.000 0.851 96 W CA -0.471 56.553 57.345 -0.535 0.000 2.031 96 W CB -0.614 28.582 29.460 -0.440 0.000 0.919 96 W HN 0.573 nan 8.180 nan 0.000 0.796 97 E N 3.282 123.255 120.200 -0.378 0.000 2.147 97 E HA -0.314 3.989 4.350 -0.078 0.000 0.199 97 E C 0.376 176.788 176.600 -0.314 0.000 1.005 97 E CA 2.232 58.457 56.400 -0.291 0.000 0.810 97 E CB -0.166 29.383 29.700 -0.253 0.000 0.736 97 E HN 0.450 nan 8.360 nan 0.000 0.460 98 N N -0.963 117.538 118.700 -0.332 0.000 2.261 98 N HA 0.059 4.752 4.740 -0.078 0.000 0.241 98 N C -0.438 174.819 175.510 -0.423 0.000 1.374 98 N CA -0.096 52.683 53.050 -0.452 0.000 0.802 98 N CB 0.167 38.411 38.487 -0.405 0.000 1.339 98 N HN 0.062 nan 8.380 nan 0.000 0.498 99 L N 0.446 121.533 121.223 -0.226 0.000 3.717 99 L HA -0.190 4.104 4.340 -0.078 0.000 0.411 99 L C -0.581 176.354 176.870 0.110 0.000 1.233 99 L CA 0.268 55.128 54.840 0.033 0.000 0.917 99 L CB -2.348 39.730 42.059 0.031 0.000 1.902 99 L HN 0.495 nan 8.230 nan 0.000 0.894 100 D N 0.841 121.250 120.400 0.015 0.000 2.351 100 D HA 0.463 5.056 4.640 -0.078 0.000 0.251 100 D C 0.981 177.316 176.300 0.059 0.000 1.137 100 D CA 0.126 54.136 54.000 0.018 0.000 0.879 100 D CB 0.376 41.136 40.800 -0.066 0.000 1.181 100 D HN 0.262 nan 8.370 nan 0.000 0.448 101 R N 1.805 122.309 120.500 0.005 0.000 3.527 101 R HA -0.185 4.108 4.340 -0.078 0.000 0.288 101 R C -0.703 175.603 176.300 0.010 0.000 1.146 101 R CA 0.457 56.478 56.100 -0.131 0.000 0.778 101 R CB -1.871 28.149 30.300 -0.466 0.000 1.289 101 R HN 0.451 nan 8.270 nan 0.000 0.454 102 D N 1.410 121.879 120.400 0.115 0.000 2.540 102 D HA 0.240 4.833 4.640 -0.078 0.000 0.237 102 D C -0.205 176.081 176.300 -0.023 0.000 1.181 102 D CA 0.567 54.613 54.000 0.075 0.000 1.119 102 D CB 0.014 40.965 40.800 0.252 0.000 1.119 102 D HN 0.369 nan 8.370 nan 0.000 0.498 103 I N 0.904 121.399 120.570 -0.126 0.000 2.775 103 I HA 0.651 4.774 4.170 -0.078 0.000 0.295 103 I C -1.846 174.272 176.117 0.002 0.000 1.287 103 I CA -0.502 60.789 61.300 -0.014 0.000 1.029 103 I CB 1.766 39.793 38.000 0.045 0.000 1.282 103 I HN 0.213 nan 8.210 nan 0.000 0.426 104 A N 6.997 129.929 122.820 0.186 0.000 2.594 104 A HA 0.839 5.112 4.320 -0.078 0.000 0.295 104 A C -2.152 175.666 177.584 0.391 0.000 1.071 104 A CA -0.538 51.690 52.037 0.318 0.000 0.685 104 A CB 1.615 20.708 19.000 0.155 0.000 1.285 104 A HN 0.640 nan 8.150 nan 0.000 0.405 105 L N 1.152 122.653 121.223 0.462 0.000 2.365 105 L HA 0.702 4.995 4.340 -0.078 0.000 0.273 105 L C -0.697 176.481 176.870 0.513 0.000 1.000 105 L CA -0.351 54.743 54.840 0.423 0.000 0.819 105 L CB 2.083 44.289 42.059 0.245 0.000 1.284 105 L HN 0.796 nan 8.230 nan 0.000 0.418 106 M N 3.650 123.534 119.600 0.473 0.000 2.259 106 M HA 0.379 4.812 4.480 -0.078 0.000 0.304 106 M C -0.760 175.625 176.300 0.140 0.000 1.019 106 M CA -0.470 55.007 55.300 0.296 0.000 0.922 106 M CB 2.287 34.987 32.600 0.166 0.000 1.600 106 M HN 0.317 nan 8.290 nan 0.000 0.433 107 K N 4.519 124.835 120.400 -0.140 0.000 2.211 107 K HA 0.637 4.910 4.320 -0.078 0.000 0.275 107 K C -1.374 175.029 176.600 -0.328 0.000 1.024 107 K CA -0.486 55.373 56.287 -0.713 0.000 0.887 107 K CB 0.832 32.697 32.500 -1.058 0.000 1.084 107 K HN 0.731 nan 8.250 nan 0.000 0.463 108 L N 4.473 125.508 121.223 -0.314 0.000 2.395 108 L HA 0.178 4.471 4.340 -0.078 0.000 0.269 108 L C 1.525 178.309 176.870 -0.144 0.000 1.133 108 L CA -0.805 53.945 54.840 -0.150 0.000 0.812 108 L CB 0.719 42.728 42.059 -0.084 0.000 1.125 108 L HN 0.730 nan 8.230 nan 0.000 0.452 109 K N 1.384 121.732 120.400 -0.086 0.000 2.063 109 K HA -0.079 4.195 4.320 -0.078 0.000 0.208 109 K C 0.070 176.632 176.600 -0.062 0.000 1.048 109 K CA 1.633 57.880 56.287 -0.066 0.000 0.928 109 K CB -0.016 32.460 32.500 -0.040 0.000 0.713 109 K HN 0.518 nan 8.250 nan 0.000 0.442 110 K N 0.355 120.721 120.400 -0.056 0.000 2.468 110 K HA 0.286 4.559 4.320 -0.078 0.000 0.252 110 K C -2.752 173.816 176.600 -0.053 0.000 0.932 110 K CA -2.036 54.222 56.287 -0.049 0.000 0.794 110 K CB 2.211 34.690 32.500 -0.034 0.000 1.241 110 K HN -0.178 nan 8.250 nan 0.000 0.428 111 P HA -0.027 nan 4.420 nan 0.000 0.267 111 P C -0.399 176.853 177.300 -0.081 0.000 1.205 111 P CA -0.364 62.696 63.100 -0.068 0.000 0.765 111 P CB 0.696 32.350 31.700 -0.077 0.000 0.828 112 V N 3.005 122.879 119.914 -0.066 0.000 2.834 112 V HA 0.521 4.594 4.120 -0.078 0.000 0.301 112 V C 0.003 175.936 176.094 -0.269 0.000 1.066 112 V CA -0.472 61.791 62.300 -0.061 0.000 1.052 112 V CB 0.932 32.804 31.823 0.080 0.000 1.021 112 V HN 0.719 nan 8.190 nan 0.000 0.480 113 A N 5.808 128.521 122.820 -0.179 0.000 2.276 113 A HA 0.728 5.001 4.320 -0.078 0.000 0.316 113 A C -0.530 177.034 177.584 -0.035 0.000 1.229 113 A CA -0.530 51.345 52.037 -0.269 0.000 0.851 113 A CB 0.225 19.155 19.000 -0.115 0.000 1.165 113 A HN 0.657 nan 8.150 nan 0.000 0.513 114 F N 1.595 121.587 119.950 0.070 0.000 2.485 114 F HA 0.501 4.979 4.527 -0.082 0.000 0.327 114 F C 1.388 177.241 175.800 0.090 0.000 1.203 114 F CA 0.342 58.401 58.000 0.097 0.000 1.295 114 F CB 0.609 39.688 39.000 0.130 0.000 1.191 114 F HN 0.802 nan 8.300 nan 0.000 0.588 115 S N -0.650 115.246 115.700 0.325 0.000 2.694 115 S HA 0.278 4.701 4.470 -0.078 0.000 0.273 115 S C 0.033 174.632 174.600 -0.002 0.000 1.180 115 S CA -0.677 57.611 58.200 0.147 0.000 0.864 115 S CB 0.850 64.158 63.200 0.179 0.000 1.198 115 S HN 0.330 nan 8.310 nan 0.000 0.499 116 D N 0.013 120.277 120.400 -0.226 0.000 2.218 116 D HA 0.065 4.658 4.640 -0.078 0.000 0.204 116 D C 0.923 176.873 176.300 -0.583 0.000 0.976 116 D CA 1.619 55.311 54.000 -0.513 0.000 0.853 116 D CB -0.277 40.018 40.800 -0.841 0.000 0.939 116 D HN 0.596 nan 8.370 nan 0.000 0.481 117 Y N -0.760 119.524 120.300 -0.028 0.000 2.458 117 Y HA 0.360 4.885 4.550 -0.041 0.000 0.254 117 Y C 0.694 176.574 175.900 -0.033 0.000 1.120 117 Y CA -0.173 57.894 58.100 -0.055 0.000 1.282 117 Y CB 0.710 39.147 38.460 -0.039 0.000 1.109 117 Y HN -0.196 nan 8.280 nan 0.000 0.526 118 I N 0.544 121.200 120.570 0.142 0.000 2.439 118 I HA 0.359 4.482 4.170 -0.078 0.000 0.283 118 I C -1.244 174.965 176.117 0.153 0.000 1.023 118 I CA -0.479 60.925 61.300 0.173 0.000 1.100 118 I CB 1.397 39.566 38.000 0.281 0.000 1.238 118 I HN 0.052 nan 8.210 nan 0.000 0.445 119 H N 6.981 125.953 119.070 -0.164 0.000 3.123 119 H HA 0.387 4.895 4.556 -0.080 0.000 0.346 119 H C -2.952 172.285 175.328 -0.152 0.000 1.138 119 H CA -1.013 54.817 56.048 -0.363 0.000 1.273 119 H CB 2.851 32.503 29.762 -0.182 0.000 1.926 119 H HN 0.188 nan 8.280 nan 0.000 0.524 120 P HA 0.109 nan 4.420 nan 0.000 0.274 120 P C -0.691 176.628 177.300 0.031 0.000 1.237 120 P CA -0.366 62.614 63.100 -0.201 0.000 0.793 120 P CB 1.239 32.724 31.700 -0.358 0.000 0.977 121 V N 2.230 122.110 119.914 -0.056 0.000 2.716 121 V HA 0.260 4.333 4.120 -0.078 0.000 0.304 121 V C -0.172 175.760 176.094 -0.269 0.000 1.053 121 V CA -0.447 61.574 62.300 -0.465 0.000 0.984 121 V CB 1.174 32.459 31.823 -0.897 0.000 1.021 121 V HN 0.667 nan 8.190 nan 0.000 0.467 122 C N 5.574 124.677 119.300 -0.328 0.000 2.443 122 C HA 0.514 4.927 4.460 -0.078 0.000 0.369 122 C C 0.192 175.174 174.990 -0.014 0.000 1.241 122 C CA -0.824 58.059 59.018 -0.225 0.000 2.413 122 C CB 0.230 27.608 27.740 -0.602 0.000 2.451 122 C HN 0.728 nan 8.230 nan 0.000 0.595 123 L N 3.435 124.731 121.223 0.122 0.000 2.334 123 L HA 0.427 4.720 4.340 -0.078 0.000 0.275 123 L C -2.024 175.061 176.870 0.357 0.000 1.036 123 L CA -1.430 53.537 54.840 0.211 0.000 0.807 123 L CB 1.255 43.397 42.059 0.138 0.000 1.231 123 L HN 0.406 nan 8.230 nan 0.000 0.438 124 P HA 0.128 nan 4.420 nan 0.000 0.274 124 P C -1.503 175.869 177.300 0.120 0.000 1.231 124 P CA -0.419 62.730 63.100 0.080 0.000 0.790 124 P CB 0.645 32.355 31.700 0.018 0.000 0.951 125 D N 0.949 121.263 120.400 -0.144 0.000 2.384 125 D HA 0.201 4.794 4.640 -0.078 0.000 0.250 125 D C 0.933 176.902 176.300 -0.551 0.000 1.029 125 D CA -0.810 53.125 54.000 -0.108 0.000 0.990 125 D CB 1.639 42.410 40.800 -0.049 0.000 1.175 125 D HN 0.206 nan 8.370 nan 0.000 0.532 126 R N -0.106 120.093 120.500 -0.502 0.000 2.117 126 R HA -0.214 4.080 4.340 -0.078 0.000 0.243 126 R C 1.373 177.383 176.300 -0.484 0.000 1.143 126 R CA 1.958 57.627 56.100 -0.718 0.000 0.968 126 R CB 0.030 30.238 30.300 -0.153 0.000 0.863 126 R HN 0.396 nan 8.270 nan 0.000 0.444 127 E N -0.267 119.748 120.200 -0.308 0.000 2.072 127 E HA -0.019 4.284 4.350 -0.078 0.000 0.190 127 E C 0.399 176.828 176.600 -0.285 0.000 0.982 127 E CA 0.967 57.226 56.400 -0.234 0.000 0.803 127 E CB -0.401 29.207 29.700 -0.154 0.000 0.755 127 E HN 0.114 nan 8.360 nan 0.000 0.453 128 T N 1.946 116.281 114.554 -0.365 0.000 2.793 128 T HA 0.217 4.520 4.350 -0.078 0.000 0.289 128 T C 0.947 175.413 174.700 -0.389 0.000 0.956 128 T CA 0.463 62.304 62.100 -0.431 0.000 1.177 128 T CB 0.017 68.457 68.868 -0.712 0.000 0.897 128 T HN 0.218 nan 8.240 nan 0.000 0.533 129 L N 1.718 122.870 121.223 -0.117 0.000 2.013 129 L HA -0.138 4.155 4.340 -0.078 0.000 0.488 129 L C 0.603 177.374 176.870 -0.166 0.000 0.731 129 L CA 0.344 55.174 54.840 -0.016 0.000 2.934 129 L CB -1.033 41.008 42.059 -0.030 0.000 0.872 129 L HN 0.500 nan 8.230 nan 0.000 0.691 130 L N 2.800 123.869 121.223 -0.258 0.000 2.382 130 L HA 0.165 4.458 4.340 -0.078 0.000 0.259 130 L C 0.326 176.958 176.870 -0.396 0.000 1.291 130 L CA 0.810 55.444 54.840 -0.345 0.000 1.176 130 L CB -0.015 41.851 42.059 -0.321 0.000 1.373 130 L HN 0.201 nan 8.230 nan 0.000 0.426 131 Q N 1.459 120.922 119.800 -0.561 0.000 2.347 131 Q HA 0.542 4.835 4.340 -0.078 0.000 0.271 131 Q C -0.366 175.341 176.000 -0.489 0.000 1.064 131 Q CA -0.822 54.575 55.803 -0.676 0.000 0.800 131 Q CB 2.823 30.845 28.738 -1.193 0.000 1.304 131 Q HN 0.573 nan 8.270 nan 0.000 0.438 132 A N 0.932 123.570 122.820 -0.303 0.000 2.565 132 A HA 0.408 4.682 4.320 -0.078 0.000 0.237 132 A C 1.175 178.712 177.584 -0.078 0.000 1.053 132 A CA 1.383 53.320 52.037 -0.167 0.000 0.755 132 A CB -0.475 18.447 19.000 -0.129 0.000 0.980 132 A HN 1.062 nan 8.150 nan 0.000 0.506 133 G N 0.858 109.659 108.800 0.003 0.000 2.399 133 G HA2 -0.220 3.693 3.960 -0.078 0.000 0.216 133 G HA3 -0.220 3.693 3.960 -0.078 0.000 0.216 133 G C 0.131 175.168 174.900 0.229 0.000 1.096 133 G CA 0.204 45.375 45.100 0.118 0.000 0.650 133 G HN 0.826 nan 8.290 nan 0.000 0.512 134 Y N 2.695 122.960 120.300 -0.059 0.000 2.511 134 Y HA 0.513 5.015 4.550 -0.078 0.000 0.332 134 Y C 1.273 177.153 175.900 -0.033 0.000 1.177 134 Y CA -0.346 57.722 58.100 -0.054 0.000 1.422 134 Y CB 0.467 38.881 38.460 -0.077 0.000 1.271 134 Y HN 0.214 nan 8.280 nan 0.000 0.550 135 K N 1.597 122.052 120.400 0.092 0.000 2.098 135 K HA 0.714 4.987 4.320 -0.078 0.000 0.258 135 K C 0.331 176.939 176.600 0.013 0.000 0.973 135 K CA -0.592 55.725 56.287 0.049 0.000 0.898 135 K CB 1.474 33.981 32.500 0.011 0.000 1.057 135 K HN 0.858 nan 8.250 nan 0.000 0.447 136 G N 0.595 109.344 108.800 -0.086 0.000 2.949 136 G HA2 0.577 4.491 3.960 -0.078 0.000 0.285 136 G HA3 0.577 4.491 3.960 -0.078 0.000 0.285 136 G C -1.526 173.062 174.900 -0.521 0.000 1.395 136 G CA -0.618 44.125 45.100 -0.594 0.000 0.901 136 G HN 0.480 nan 8.290 nan 0.000 0.519 137 R N -0.698 119.420 120.500 -0.637 0.000 2.621 137 R HA 0.634 4.927 4.340 -0.078 0.000 0.284 137 R C -1.525 174.590 176.300 -0.308 0.000 0.998 137 R CA -0.443 55.480 56.100 -0.295 0.000 0.895 137 R CB 2.264 32.506 30.300 -0.097 0.000 1.195 137 R HN 0.409 nan 8.270 nan 0.000 0.450 138 V N 2.052 121.911 119.914 -0.092 0.000 2.680 138 V HA 0.623 4.696 4.120 -0.078 0.000 0.309 138 V C -0.233 175.870 176.094 0.016 0.000 1.052 138 V CA -0.803 61.526 62.300 0.048 0.000 0.908 138 V CB 1.864 33.817 31.823 0.216 0.000 1.001 138 V HN 0.975 nan 8.190 nan 0.000 0.431 139 T N -0.196 114.364 114.554 0.011 0.000 2.900 139 T HA 0.956 5.259 4.350 -0.078 0.000 0.295 139 T C -0.230 174.406 174.700 -0.107 0.000 1.044 139 T CA -0.278 61.767 62.100 -0.092 0.000 0.995 139 T CB 2.044 70.809 68.868 -0.171 0.000 1.072 139 T HN 1.623 nan 8.240 nan 0.000 0.473 140 G N -0.047 108.620 108.800 -0.222 0.000 2.355 140 G HA2 0.405 4.318 3.960 -0.078 0.000 0.296 140 G HA3 0.405 4.318 3.960 -0.078 0.000 0.296 140 G C -1.091 173.700 174.900 -0.182 0.000 1.507 140 G CA -0.850 44.152 45.100 -0.164 0.000 0.823 140 G HN 0.668 nan 8.290 nan 0.000 0.569 141 W N 1.203 122.528 121.300 0.042 0.000 3.223 141 W HA 0.368 4.979 4.660 -0.081 0.000 0.389 141 W C 1.080 177.622 176.519 0.039 0.000 1.118 141 W CA -0.068 57.294 57.345 0.028 0.000 1.902 141 W CB 0.722 30.200 29.460 0.029 0.000 1.094 141 W HN 0.785 nan 8.180 nan 0.000 0.666 142 G N 1.211 110.139 108.800 0.213 0.000 2.621 142 G HA2 0.017 3.930 3.960 -0.078 0.000 0.271 142 G HA3 0.017 3.930 3.960 -0.078 0.000 0.271 142 G C 0.148 175.117 174.900 0.114 0.000 1.236 142 G CA -0.554 44.638 45.100 0.153 0.000 0.958 142 G HN -0.120 nan 8.290 nan 0.000 0.512 143 N N -0.462 118.296 118.700 0.096 0.000 2.357 143 N HA -0.026 4.667 4.740 -0.078 0.000 0.257 143 N C 1.304 176.854 175.510 0.068 0.000 1.250 143 N CA 0.024 53.119 53.050 0.075 0.000 0.862 143 N CB 1.206 39.732 38.487 0.065 0.000 1.066 143 N HN 0.347 nan 8.380 nan 0.000 0.468 144 L N 1.262 122.520 121.223 0.059 0.000 2.307 144 L HA 0.102 4.395 4.340 -0.078 0.000 0.211 144 L C 0.821 177.718 176.870 0.045 0.000 1.099 144 L CA 0.890 55.760 54.840 0.050 0.000 0.816 144 L CB 0.131 42.218 42.059 0.046 0.000 0.952 144 L HN 0.405 nan 8.230 nan 0.000 0.455 145 K N -0.791 119.635 120.400 0.044 0.000 2.469 145 K HA 0.110 4.383 4.320 -0.078 0.000 0.254 145 K C 0.307 176.930 176.600 0.039 0.000 0.939 145 K CA -0.397 55.913 56.287 0.038 0.000 0.812 145 K CB 2.519 35.038 32.500 0.032 0.000 1.301 145 K HN -0.180 nan 8.250 nan 0.000 0.433 146 E N 0.794 121.015 120.200 0.035 0.000 2.049 146 E HA -0.181 4.122 4.350 -0.078 0.000 0.198 146 E C 0.599 177.219 176.600 0.033 0.000 1.007 146 E CA 1.892 58.313 56.400 0.035 0.000 0.809 146 E CB -0.021 29.697 29.700 0.030 0.000 0.749 146 E HN 0.767 nan 8.360 nan 0.000 0.450 151 Q N 1.519 121.352 119.800 0.056 0.000 2.337 151 Q HA 0.580 4.873 4.340 -0.078 0.000 0.266 151 Q C -2.839 173.205 176.000 0.074 0.000 1.023 151 Q CA -1.955 53.893 55.803 0.074 0.000 0.829 151 Q CB 2.874 31.653 28.738 0.067 0.000 1.306 151 Q HN 0.226 nan 8.270 nan 0.000 0.449 152 P HA 0.094 nan 4.420 nan 0.000 0.278 152 P C 0.115 177.469 177.300 0.091 0.000 1.266 152 P CA -0.466 62.683 63.100 0.082 0.000 0.807 152 P CB 1.230 32.979 31.700 0.082 0.000 1.094 153 S N -0.632 115.104 115.700 0.061 0.000 2.439 153 S HA 0.109 4.532 4.470 -0.078 0.000 0.224 153 S C 0.671 175.301 174.600 0.049 0.000 1.029 153 S CA 0.290 58.518 58.200 0.047 0.000 0.946 153 S CB -0.069 63.148 63.200 0.029 0.000 0.797 153 S HN 0.258 nan 8.310 nan 0.000 0.504 154 V N 1.221 121.147 119.914 0.021 0.000 3.074 154 V HA 0.513 4.587 4.120 -0.078 0.000 0.314 154 V C -0.573 175.464 176.094 -0.095 0.000 1.117 154 V CA -1.191 61.039 62.300 -0.116 0.000 1.014 154 V CB 1.891 33.571 31.823 -0.239 0.000 1.057 154 V HN 0.473 nan 8.190 nan 0.000 0.438 155 L N 3.627 124.673 121.223 -0.295 0.000 2.578 155 L HA 0.137 4.430 4.340 -0.078 0.000 0.279 155 L C 0.008 176.660 176.870 -0.363 0.000 1.227 155 L CA 1.047 55.484 54.840 -0.671 0.000 0.900 155 L CB 0.230 41.775 42.059 -0.857 0.000 1.144 155 L HN 0.608 nan 8.230 nan 0.000 0.496 156 Q N 3.897 123.503 119.800 -0.322 0.000 2.257 156 Q HA 0.614 4.907 4.340 -0.078 0.000 0.262 156 Q C -1.086 174.827 176.000 -0.146 0.000 0.997 156 Q CA -0.542 55.167 55.803 -0.156 0.000 0.873 156 Q CB 2.316 31.008 28.738 -0.076 0.000 1.312 156 Q HN 0.583 nan 8.270 nan 0.000 0.450 157 V N 0.861 120.728 119.914 -0.078 0.000 2.925 157 V HA 0.797 4.870 4.120 -0.078 0.000 0.311 157 V C -1.487 174.603 176.094 -0.006 0.000 1.104 157 V CA -0.655 61.611 62.300 -0.057 0.000 0.954 157 V CB 2.335 34.116 31.823 -0.071 0.000 1.022 157 V HN 0.536 nan 8.190 nan 0.000 0.427 158 V N 5.263 125.186 119.914 0.014 0.000 3.049 158 V HA 0.684 4.757 4.120 -0.078 0.000 0.309 158 V C -1.294 174.828 176.094 0.047 0.000 1.148 158 V CA -0.739 61.594 62.300 0.054 0.000 0.990 158 V CB 2.775 34.651 31.823 0.088 0.000 1.039 158 V HN 0.999 nan 8.190 nan 0.000 0.430 159 N N 5.200 123.944 118.700 0.073 0.000 2.408 159 N HA 0.705 5.399 4.740 -0.078 0.000 0.280 159 N C -1.256 174.293 175.510 0.066 0.000 1.002 159 N CA -0.146 52.935 53.050 0.051 0.000 0.907 159 N CB 1.737 40.266 38.487 0.070 0.000 1.161 159 N HN 0.565 nan 8.380 nan 0.000 0.488 160 L N 2.519 123.747 121.223 0.008 0.000 2.422 160 L HA 0.541 4.834 4.340 -0.078 0.000 0.264 160 L C -2.477 174.354 176.870 -0.065 0.000 0.984 160 L CA -1.987 52.800 54.840 -0.090 0.000 0.819 160 L CB 3.016 45.108 42.059 0.054 0.000 1.330 160 L HN 0.229 nan 8.230 nan 0.000 0.410 161 P HA 0.208 nan 4.420 nan 0.000 0.279 161 P C -0.698 176.565 177.300 -0.062 0.000 1.239 161 P CA -0.389 62.639 63.100 -0.120 0.000 0.789 161 P CB 0.681 32.260 31.700 -0.203 0.000 0.933 162 I N 2.609 123.160 120.570 -0.031 0.000 2.634 162 I HA 0.116 4.239 4.170 -0.078 0.000 0.284 162 I C 0.654 176.683 176.117 -0.147 0.000 1.124 162 I CA -0.352 60.870 61.300 -0.129 0.000 1.417 162 I CB 0.234 38.099 38.000 -0.224 0.000 1.396 162 I HN 0.086 nan 8.210 nan 0.000 0.571 163 V N 4.824 124.618 119.914 -0.201 0.000 2.769 163 V HA 0.287 4.361 4.120 -0.078 0.000 0.312 163 V C -0.141 175.822 176.094 -0.219 0.000 1.058 163 V CA -1.056 61.091 62.300 -0.255 0.000 0.952 163 V CB 1.919 33.466 31.823 -0.460 0.000 1.019 163 V HN 0.645 nan 8.190 nan 0.000 0.445 164 E N 2.321 122.412 120.200 -0.181 0.000 2.452 164 E HA 0.118 4.421 4.350 -0.078 0.000 0.261 164 E C 1.076 177.607 176.600 -0.115 0.000 0.987 164 E CA 0.105 56.430 56.400 -0.126 0.000 0.926 164 E CB 0.232 29.875 29.700 -0.096 0.000 0.934 164 E HN 0.382 nan 8.360 nan 0.000 0.452 165 R N 3.540 124.003 120.500 -0.062 0.000 2.119 165 R HA -0.167 4.126 4.340 -0.078 0.000 0.246 165 R C -0.823 175.477 176.300 -0.000 0.000 1.146 165 R CA 1.742 57.834 56.100 -0.013 0.000 0.962 165 R CB -1.442 28.872 30.300 0.022 0.000 0.863 165 R HN 0.519 nan 8.270 nan 0.000 0.442 166 P HA -0.134 nan 4.420 nan 0.000 0.214 166 P C 1.587 178.893 177.300 0.011 0.000 1.163 166 P CA 1.327 64.431 63.100 0.007 0.000 0.889 166 P CB -0.195 31.505 31.700 0.000 0.000 0.790 167 V N -0.580 119.314 119.914 -0.033 0.000 2.490 167 V HA -0.260 3.813 4.120 -0.078 0.000 0.250 167 V C 2.764 178.833 176.094 -0.043 0.000 1.061 167 V CA 1.859 64.131 62.300 -0.046 0.000 1.064 167 V CB -1.849 29.887 31.823 -0.146 0.000 0.670 167 V HN 0.170 nan 8.190 nan 0.000 0.461 168 c N 0.026 118.574 118.600 -0.087 0.000 2.432 168 c HA -0.142 4.381 4.570 -0.078 0.000 0.277 168 c C 2.841 177.096 174.090 0.275 0.000 1.249 168 c CA 1.146 57.476 56.329 0.002 0.000 1.725 168 c CB -0.853 41.622 42.510 -0.058 0.000 2.028 168 c HN 0.534 nan 8.230 nan 0.000 0.477 169 K N 0.643 121.155 120.400 0.188 0.000 2.057 169 K HA -0.114 4.159 4.320 -0.078 0.000 0.206 169 K C 1.343 178.036 176.600 0.155 0.000 1.050 169 K CA 1.452 57.848 56.287 0.181 0.000 0.935 169 K CB -0.209 32.362 32.500 0.117 0.000 0.715 169 K HN 0.392 nan 8.250 nan 0.000 0.439 170 D N -0.280 120.198 120.400 0.130 0.000 2.371 170 D HA -0.060 4.533 4.640 -0.078 0.000 0.221 170 D C 1.400 177.792 176.300 0.153 0.000 0.986 170 D CA 0.756 54.827 54.000 0.118 0.000 0.899 170 D CB 0.125 40.979 40.800 0.089 0.000 0.902 170 D HN 0.186 nan 8.370 nan 0.000 0.530 171 S N -1.723 114.110 115.700 0.222 0.000 2.548 171 S HA 0.082 4.505 4.470 -0.078 0.000 0.215 171 S C 0.894 175.624 174.600 0.217 0.000 0.976 171 S CA -0.149 58.205 58.200 0.258 0.000 0.908 171 S CB 0.545 64.002 63.200 0.428 0.000 0.781 171 S HN 0.080 nan 8.310 nan 0.000 0.519 172 T N -0.218 114.451 114.554 0.192 0.000 2.816 172 T HA 0.482 4.785 4.350 -0.078 0.000 0.299 172 T C 0.010 174.762 174.700 0.087 0.000 1.230 172 T CA -0.783 61.404 62.100 0.147 0.000 1.007 172 T CB 1.588 70.569 68.868 0.188 0.000 1.289 172 T HN 0.080 nan 8.240 nan 0.000 0.508 173 R N 0.765 121.294 120.500 0.047 0.000 2.210 173 R HA 0.331 4.624 4.340 -0.078 0.000 0.203 173 R C 0.521 176.805 176.300 -0.028 0.000 1.010 173 R CA 0.308 56.413 56.100 0.009 0.000 1.008 173 R CB -0.072 30.224 30.300 -0.007 0.000 0.923 173 R HN 0.529 nan 8.270 nan 0.000 0.469 174 I N 1.576 122.113 120.570 -0.056 0.000 2.634 174 I HA -0.005 4.118 4.170 -0.078 0.000 0.284 174 I C 0.753 176.814 176.117 -0.095 0.000 1.124 174 I CA -0.114 61.098 61.300 -0.147 0.000 1.417 174 I CB 0.581 38.375 38.000 -0.344 0.000 1.396 174 I HN -0.019 nan 8.210 nan 0.000 0.571 175 R N 6.620 127.049 120.500 -0.118 0.000 2.242 175 R HA 0.258 4.551 4.340 -0.078 0.000 0.334 175 R C -0.716 175.563 176.300 -0.035 0.000 1.071 175 R CA -0.610 55.454 56.100 -0.060 0.000 0.922 175 R CB 0.254 30.511 30.300 -0.072 0.000 1.023 175 R HN 0.438 nan 8.270 nan 0.000 0.458 176 I N 4.519 125.120 120.570 0.052 0.000 2.474 176 I HA 0.092 4.215 4.170 -0.078 0.000 0.287 176 I C 1.126 177.310 176.117 0.111 0.000 1.048 176 I CA 0.115 61.504 61.300 0.148 0.000 1.383 176 I CB 0.930 39.088 38.000 0.264 0.000 1.412 176 I HN 0.731 nan 8.210 nan 0.000 0.531 177 T N 0.747 115.372 114.554 0.119 0.000 2.905 177 T HA 0.360 4.663 4.350 -0.078 0.000 0.283 177 T C 0.575 175.333 174.700 0.097 0.000 1.031 177 T CA -0.659 61.484 62.100 0.072 0.000 1.002 177 T CB 1.727 70.616 68.868 0.034 0.000 1.200 177 T HN 0.452 nan 8.240 nan 0.000 0.560 178 D N 0.516 120.947 120.400 0.052 0.000 2.371 178 D HA 0.005 4.598 4.640 -0.078 0.000 0.221 178 D C 0.869 177.184 176.300 0.026 0.000 0.986 178 D CA 0.462 54.481 54.000 0.032 0.000 0.899 178 D CB -0.126 40.657 40.800 -0.027 0.000 0.902 178 D HN 0.450 nan 8.370 nan 0.000 0.530 179 N N 0.132 118.867 118.700 0.059 0.000 2.314 179 N HA 0.088 4.781 4.740 -0.078 0.000 0.200 179 N C 0.155 175.790 175.510 0.209 0.000 1.135 179 N CA 0.224 53.330 53.050 0.092 0.000 0.835 179 N CB 0.474 38.970 38.487 0.015 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.478 180 M N 0.089 119.838 119.600 0.249 0.000 2.550 180 M HA 0.479 4.912 4.480 -0.078 0.000 0.292 180 M C -1.156 175.318 176.300 0.290 0.000 1.221 180 M CA -1.097 54.351 55.300 0.247 0.000 0.873 180 M CB 2.468 35.275 32.600 0.345 0.000 1.727 180 M HN -0.073 nan 8.290 nan 0.000 0.459 181 F N 0.038 120.062 119.950 0.123 0.000 2.603 181 F HA 0.927 5.407 4.527 -0.079 0.000 0.317 181 F C -0.834 174.810 175.800 -0.259 0.000 1.066 181 F CA -1.529 56.432 58.000 -0.065 0.000 0.941 181 F CB 0.889 39.785 39.000 -0.174 0.000 1.291 181 F HN 0.847 nan 8.300 nan 0.000 0.472 182 c N 1.630 120.080 118.600 -0.249 0.000 2.614 182 c HA 1.023 5.546 4.570 -0.078 0.000 0.320 182 c C -0.526 173.430 174.090 -0.222 0.000 1.200 182 c CA -0.161 55.792 56.329 -0.626 0.000 1.700 182 c CB 0.688 42.396 42.510 -1.336 0.000 2.275 182 c HN 1.504 nan 8.230 nan 0.000 0.492 183 A N 1.699 124.460 122.820 -0.099 0.000 2.455 183 A HA 0.744 5.017 4.320 -0.078 0.000 0.300 183 A C -1.443 176.232 177.584 0.152 0.000 1.040 183 A CA -0.449 51.588 52.037 0.000 0.000 0.697 183 A CB 0.644 19.629 19.000 -0.025 0.000 1.265 183 A HN 0.891 nan 8.150 nan 0.000 0.407 184 Y N 1.054 121.484 120.300 0.216 0.000 2.314 184 Y HA 0.272 4.774 4.550 -0.079 0.000 0.334 184 Y C 1.550 177.592 175.900 0.236 0.000 1.266 184 Y CA 0.133 58.343 58.100 0.183 0.000 1.391 184 Y CB 1.039 39.561 38.460 0.103 0.000 1.306 184 Y HN 0.741 nan 8.280 nan 0.000 0.558 185 K N 0.810 121.443 120.400 0.388 0.000 2.418 185 K HA 0.012 4.285 4.320 -0.078 0.000 0.195 185 K C -0.180 176.528 176.600 0.181 0.000 1.035 185 K CA 0.222 56.681 56.287 0.287 0.000 1.003 185 K CB -0.021 32.617 32.500 0.231 0.000 0.793 185 K HN 0.580 nan 8.250 nan 0.000 0.494 186 K N 1.053 121.234 120.400 -0.365 0.000 7.032 186 K HA -0.245 4.028 4.320 -0.078 0.000 0.575 186 K C -0.348 176.029 176.600 -0.373 0.000 2.581 186 K CA 0.948 56.866 56.287 -0.616 0.000 2.024 186 K CB 0.004 31.759 32.500 -1.242 0.000 2.044 186 K HN 0.178 nan 8.250 nan 0.000 0.295 187 R N 0.242 120.675 120.500 -0.112 0.000 3.006 187 R HA 0.789 5.082 4.340 -0.078 0.000 0.235 187 R C -0.021 176.410 176.300 0.218 0.000 1.362 187 R CA -0.542 55.619 56.100 0.101 0.000 1.067 187 R CB 1.930 32.254 30.300 0.040 0.000 1.396 187 R HN 0.889 nan 8.270 nan 0.000 0.504 188 G N 0.756 109.661 108.800 0.175 0.000 2.465 188 G HA2 0.157 4.070 3.960 -0.078 0.000 0.681 188 G HA3 0.157 4.070 3.960 -0.078 0.000 0.681 188 G C -1.782 173.211 174.900 0.155 0.000 1.340 188 G CA -0.509 44.689 45.100 0.164 0.000 0.884 188 G HN 0.610 nan 8.290 nan 0.000 0.650 189 D N -0.881 119.596 120.400 0.129 0.000 2.808 189 D HA 0.757 5.350 4.640 -0.078 0.000 0.294 189 D C 0.471 176.845 176.300 0.124 0.000 1.278 189 D CA 0.742 54.820 54.000 0.130 0.000 0.756 189 D CB 1.165 42.017 40.800 0.086 0.000 1.271 189 D HN 1.322 nan 8.370 nan 0.000 0.425 190 A N -0.227 122.671 122.820 0.130 0.000 2.275 190 A HA 0.802 5.075 4.320 -0.078 0.000 0.282 190 A C -0.056 177.573 177.584 0.074 0.000 1.275 190 A CA 0.067 52.172 52.037 0.112 0.000 0.842 190 A CB 0.536 19.605 19.000 0.114 0.000 1.280 190 A HN 0.819 nan 8.150 nan 0.000 0.508 191 c N -2.550 116.095 118.600 0.074 0.000 3.275 191 c HA 0.495 5.018 4.570 -0.078 0.000 0.340 191 c C -1.241 172.899 174.090 0.084 0.000 1.366 191 c CA -0.711 55.660 56.329 0.070 0.000 1.227 191 c CB 0.408 42.959 42.510 0.068 0.000 1.512 191 c HN 0.981 nan 8.230 nan 0.000 0.461 192 E N 0.872 121.121 120.200 0.082 0.000 2.608 192 E HA 0.386 4.689 4.350 -0.078 0.000 0.259 192 E C 1.049 177.711 176.600 0.103 0.000 0.951 192 E CA 2.199 58.655 56.400 0.093 0.000 0.945 192 E CB 0.014 29.760 29.700 0.076 0.000 0.916 192 E HN 1.494 nan 8.360 nan 0.000 0.477 193 G N 3.318 112.190 108.800 0.121 0.000 2.232 193 G HA2 -0.266 3.648 3.960 -0.078 0.000 0.226 193 G HA3 -0.266 3.648 3.960 -0.078 0.000 0.226 193 G C 0.753 175.747 174.900 0.157 0.000 0.996 193 G CA 0.165 45.343 45.100 0.130 0.000 0.626 193 G HN 0.554 nan 8.290 nan 0.000 0.509 194 D N 1.155 121.644 120.400 0.148 0.000 2.333 194 D HA 0.186 4.779 4.640 -0.078 0.000 0.208 194 D C 1.470 177.860 176.300 0.150 0.000 0.984 194 D CA 0.789 54.879 54.000 0.149 0.000 0.873 194 D CB 0.045 40.920 40.800 0.126 0.000 0.935 194 D HN 0.396 nan 8.370 nan 0.000 0.521 195 S N -0.443 115.348 115.700 0.152 0.000 2.553 195 S HA 0.227 4.650 4.470 -0.078 0.000 0.293 195 S C 1.627 176.278 174.600 0.085 0.000 1.296 195 S CA 0.879 59.163 58.200 0.139 0.000 1.046 195 S CB 0.718 64.019 63.200 0.167 0.000 0.810 195 S HN 0.479 nan 8.310 nan 0.000 0.505 196 G N 1.597 110.432 108.800 0.060 0.000 2.234 196 G HA2 -0.202 3.711 3.960 -0.078 0.000 0.260 196 G HA3 -0.202 3.711 3.960 -0.078 0.000 0.260 196 G C 0.419 175.406 174.900 0.145 0.000 0.987 196 G CA 0.072 45.212 45.100 0.066 0.000 0.625 196 G HN 1.167 nan 8.290 nan 0.000 0.532 197 G N 0.468 109.370 108.800 0.171 0.000 2.572 197 G HA2 0.588 4.501 3.960 -0.078 0.000 0.261 197 G HA3 0.588 4.501 3.960 -0.078 0.000 0.261 197 G C -2.227 172.816 174.900 0.239 0.000 1.197 197 G CA -0.460 44.758 45.100 0.197 0.000 0.870 197 G HN 0.279 nan 8.290 nan 0.000 0.548 198 P HA 0.276 nan 4.420 nan 0.000 0.288 198 P C -1.195 176.263 177.300 0.263 0.000 1.267 198 P CA -0.508 62.736 63.100 0.240 0.000 0.815 198 P CB 1.222 33.038 31.700 0.192 0.000 0.989 199 F N 4.934 124.964 119.950 0.133 0.000 2.347 199 F HA 0.439 4.920 4.527 -0.078 0.000 0.366 199 F C -0.741 175.100 175.800 0.068 0.000 1.107 199 F CA -0.882 57.145 58.000 0.045 0.000 1.058 199 F CB 0.610 39.517 39.000 -0.155 0.000 1.236 199 F HN 0.148 nan 8.300 nan 0.000 0.456 200 V N 4.208 123.967 119.914 -0.259 0.000 2.919 200 V HA 0.713 4.786 4.120 -0.078 0.000 0.316 200 V C -0.682 175.382 176.094 -0.050 0.000 1.077 200 V CA -0.965 61.315 62.300 -0.032 0.000 0.977 200 V CB 2.096 33.935 31.823 0.027 0.000 1.039 200 V HN 0.821 nan 8.190 nan 0.000 0.441 201 M N 2.242 121.916 119.600 0.124 0.000 2.518 201 M HA 0.521 4.954 4.480 -0.078 0.000 0.300 201 M C -0.826 175.454 176.300 -0.033 0.000 1.175 201 M CA -0.580 54.748 55.300 0.047 0.000 0.890 201 M CB 2.802 35.411 32.600 0.016 0.000 1.710 201 M HN 0.785 nan 8.290 nan 0.000 0.453 202 K N 1.336 121.458 120.400 -0.465 0.000 2.268 202 K HA 0.319 4.592 4.320 -0.078 0.000 0.276 202 K C 0.223 176.590 176.600 -0.388 0.000 1.080 202 K CA -0.103 55.662 56.287 -0.871 0.000 0.910 202 K CB 1.291 32.905 32.500 -1.476 0.000 1.163 202 K HN 0.746 nan 8.250 nan 0.000 0.465 203 S N 3.749 119.362 115.700 -0.145 0.000 2.138 203 S HA -0.201 4.223 4.470 -0.078 0.000 0.186 203 S C 0.903 175.419 174.600 -0.141 0.000 1.409 203 S CA 1.438 59.590 58.200 -0.080 0.000 2.447 203 S CB -0.317 62.936 63.200 0.088 0.000 0.289 203 S HN 1.046 nan 8.310 nan 0.000 0.349 204 N N 1.167 119.860 118.700 -0.011 0.000 2.371 204 N HA -0.427 4.266 4.740 -0.078 0.000 0.235 204 N C 0.115 175.612 175.510 -0.021 0.000 1.326 204 N CA 1.414 54.467 53.050 0.004 0.000 0.785 204 N CB -2.231 36.285 38.487 0.048 0.000 1.235 204 N HN 0.916 nan 8.380 nan 0.000 0.598 205 N N -1.276 117.386 118.700 -0.064 0.000 2.701 205 N HA -0.296 4.397 4.740 -0.078 0.000 0.252 205 N C -0.811 174.603 175.510 -0.160 0.000 1.002 205 N CA 0.872 53.842 53.050 -0.133 0.000 0.758 205 N CB -0.869 37.548 38.487 -0.118 0.000 0.937 205 N HN 0.545 nan 8.380 nan 0.000 0.538 206 R N -0.456 119.956 120.500 -0.147 0.000 2.540 206 R HA 0.369 4.662 4.340 -0.078 0.000 0.287 206 R C -0.676 175.428 176.300 -0.326 0.000 0.980 206 R CA -0.633 55.344 56.100 -0.206 0.000 0.966 206 R CB 0.668 30.785 30.300 -0.304 0.000 1.106 206 R HN 0.244 nan 8.270 nan 0.000 0.480 207 W N 2.321 123.462 121.300 -0.265 0.000 2.322 207 W HA 0.256 4.873 4.660 -0.072 0.000 0.307 207 W C -0.535 175.666 176.519 -0.530 0.000 1.220 207 W CA 0.080 57.252 57.345 -0.288 0.000 1.210 207 W CB 0.529 29.818 29.460 -0.286 0.000 1.223 207 W HN 0.403 nan 8.180 nan 0.000 0.511 208 Y N 1.379 121.668 120.300 -0.018 0.000 2.429 208 Y HA 0.259 4.763 4.550 -0.077 0.000 0.342 208 Y C 0.129 175.992 175.900 -0.061 0.000 1.004 208 Y CA -1.333 56.724 58.100 -0.071 0.000 1.075 208 Y CB 1.819 40.246 38.460 -0.054 0.000 1.214 208 Y HN 0.297 nan 8.280 nan 0.000 0.455 209 Q N 3.149 123.013 119.800 0.108 0.000 2.303 209 Q HA 0.291 4.584 4.340 -0.078 0.000 0.257 209 Q C -0.170 175.949 176.000 0.198 0.000 0.941 209 Q CA -0.439 55.419 55.803 0.092 0.000 0.931 209 Q CB 0.756 29.514 28.738 0.034 0.000 1.215 209 Q HN 0.775 nan 8.270 nan 0.000 0.437 210 M N 1.892 121.655 119.600 0.272 0.000 2.653 210 M HA 0.340 4.773 4.480 -0.078 0.000 0.259 210 M C 0.672 177.202 176.300 0.384 0.000 1.244 210 M CA 0.452 55.905 55.300 0.255 0.000 1.163 210 M CB 0.417 33.108 32.600 0.152 0.000 1.309 210 M HN 0.580 nan 8.290 nan 0.000 0.509 211 G N 0.727 109.838 108.800 0.519 0.000 2.680 211 G HA2 0.753 4.666 3.960 -0.078 0.000 0.290 211 G HA3 0.753 4.666 3.960 -0.078 0.000 0.290 211 G C -1.493 173.630 174.900 0.372 0.000 1.355 211 G CA -0.559 44.797 45.100 0.427 0.000 0.903 211 G HN 0.111 nan 8.290 nan 0.000 0.474 212 I N 0.240 120.992 120.570 0.303 0.000 2.509 212 I HA 0.280 4.403 4.170 -0.078 0.000 0.293 212 I C -0.033 176.259 176.117 0.292 0.000 1.020 212 I CA -1.077 60.394 61.300 0.285 0.000 1.088 212 I CB 2.480 40.596 38.000 0.194 0.000 1.267 212 I HN 0.136 nan 8.210 nan 0.000 0.430 213 V N 4.968 125.049 119.914 0.279 0.000 2.458 213 V HA -0.022 4.051 4.120 -0.078 0.000 0.287 213 V C 0.832 176.943 176.094 0.028 0.000 1.009 213 V CA 0.696 63.026 62.300 0.050 0.000 1.091 213 V CB 0.591 32.489 31.823 0.125 0.000 0.960 213 V HN 0.967 nan 8.190 nan 0.000 0.476 214 S N 5.335 120.966 115.700 -0.115 0.000 2.738 214 S HA 0.336 4.759 4.470 -0.078 0.000 0.216 214 S C 0.090 174.850 174.600 0.267 0.000 0.968 214 S CA 0.038 58.346 58.200 0.181 0.000 0.879 214 S CB 0.441 63.783 63.200 0.235 0.000 0.837 214 S HN 0.864 nan 8.310 nan 0.000 0.622 215 W N -0.400 120.869 121.300 -0.052 0.000 2.988 215 W HA 0.668 5.281 4.660 -0.079 0.000 0.355 215 W C -0.394 176.121 176.519 -0.007 0.000 1.233 215 W CA -0.587 56.720 57.345 -0.063 0.000 1.176 215 W CB 0.328 29.716 29.460 -0.120 0.000 1.477 215 W HN 0.514 nan 8.180 nan 0.000 0.582 216 G N 0.048 108.964 108.800 0.193 0.000 2.550 216 G HA2 0.507 4.420 3.960 -0.078 0.000 0.293 216 G HA3 0.507 4.420 3.960 -0.078 0.000 0.293 216 G C -1.999 173.026 174.900 0.208 0.000 1.402 216 G CA -0.831 44.300 45.100 0.052 0.000 0.784 216 G HN 0.496 nan 8.290 nan 0.000 0.482 220 c N 1.231 119.851 118.600 0.033 0.000 3.290 220 c HA 0.816 5.339 4.570 -0.078 0.000 0.206 220 c C -0.018 174.086 174.090 0.024 0.000 1.639 220 c CA -0.836 55.513 56.329 0.032 0.000 1.408 220 c CB -1.528 41.008 42.510 0.043 0.000 2.197 220 c HN 0.633 nan 8.230 nan 0.000 0.508 221 R N 0.118 120.600 120.500 -0.030 0.000 3.329 221 R HA 0.136 4.429 4.340 -0.078 0.000 0.251 221 R C -2.172 174.083 176.300 -0.076 0.000 1.023 221 R CA -0.512 55.567 56.100 -0.035 0.000 1.009 221 R CB 0.587 30.872 30.300 -0.025 0.000 1.250 221 R HN 0.259 nan 8.270 nan 0.000 0.518 222 D N 0.287 120.654 120.400 -0.055 0.000 2.443 222 D HA 0.329 4.922 4.640 -0.078 0.000 0.239 222 D C 1.418 177.654 176.300 -0.106 0.000 1.136 222 D CA 1.813 55.771 54.000 -0.070 0.000 0.879 222 D CB 0.459 41.245 40.800 -0.023 0.000 1.195 222 D HN 0.752 nan 8.370 nan 0.000 0.443 223 G N 0.731 109.432 108.800 -0.164 0.000 2.168 223 G HA2 -0.275 3.638 3.960 -0.078 0.000 0.263 223 G HA3 -0.275 3.638 3.960 -0.078 0.000 0.263 223 G C 0.143 174.884 174.900 -0.265 0.000 0.977 223 G CA 0.249 45.270 45.100 -0.132 0.000 0.659 223 G HN 0.418 nan 8.290 nan 0.000 0.533 224 K N -0.695 119.425 120.400 -0.467 0.000 2.267 224 K HA 0.721 4.994 4.320 -0.078 0.000 0.246 224 K C -1.057 175.092 176.600 -0.751 0.000 0.954 224 K CA -0.688 55.382 56.287 -0.363 0.000 0.824 224 K CB 1.941 34.373 32.500 -0.114 0.000 1.167 224 K HN 0.175 nan 8.250 nan 0.000 0.431 225 Y N -1.297 119.033 120.300 0.051 0.000 2.524 225 Y HA 0.381 4.884 4.550 -0.079 0.000 0.347 225 Y C 0.680 176.476 175.900 -0.173 0.000 1.005 225 Y CA -1.066 56.982 58.100 -0.087 0.000 1.025 225 Y CB 1.980 40.300 38.460 -0.233 0.000 1.275 225 Y HN 0.725 nan 8.280 nan 0.000 0.460 226 G N 1.258 110.038 108.800 -0.033 0.000 2.432 226 G HA2 0.455 4.368 3.960 -0.078 0.000 0.257 226 G HA3 0.455 4.368 3.960 -0.078 0.000 0.257 226 G C -1.437 173.126 174.900 -0.562 0.000 1.238 226 G CA -0.114 44.854 45.100 -0.220 0.000 0.838 226 G HN 0.323 nan 8.290 nan 0.000 0.547 227 F N 0.323 119.756 119.950 -0.861 0.000 2.469 227 F HA 0.579 5.059 4.527 -0.079 0.000 0.332 227 F C -0.427 174.740 175.800 -1.055 0.000 1.103 227 F CA -0.495 56.955 58.000 -0.917 0.000 0.979 227 F CB 2.120 40.259 39.000 -1.435 0.000 1.137 227 F HN 0.338 nan 8.300 nan 0.000 0.463 228 Y N -0.378 119.587 120.300 -0.559 0.000 2.512 228 Y HA 0.435 4.938 4.550 -0.079 0.000 0.348 228 Y C -0.015 175.593 175.900 -0.487 0.000 0.990 228 Y CA -1.440 56.307 58.100 -0.590 0.000 1.033 228 Y CB 1.797 39.558 38.460 -1.164 0.000 1.259 228 Y HN 0.403 nan 8.280 nan 0.000 0.461 229 T N 2.094 116.625 114.554 -0.038 0.000 2.779 229 T HA -0.016 4.288 4.350 -0.078 0.000 0.296 229 T C -0.126 174.658 174.700 0.140 0.000 0.938 229 T CA -0.279 61.870 62.100 0.082 0.000 1.119 229 T CB -0.133 68.813 68.868 0.131 0.000 0.891 229 T HN 0.497 nan 8.240 nan 0.000 0.526 230 H N 4.537 123.694 119.070 0.145 0.000 3.330 230 H HA 0.095 4.605 4.556 -0.078 0.000 0.260 230 H C 1.081 176.562 175.328 0.255 0.000 1.439 230 H CA -0.406 55.843 56.048 0.335 0.000 1.540 230 H CB -0.210 29.716 29.762 0.273 0.000 1.698 230 H HN 0.430 nan 8.280 nan 0.000 0.516 231 V N 5.584 125.724 119.914 0.377 0.000 2.282 231 V HA -0.322 3.751 4.120 -0.078 0.000 0.249 231 V C 2.230 178.525 176.094 0.335 0.000 1.057 231 V CA 1.999 64.488 62.300 0.316 0.000 1.032 231 V CB -0.915 31.071 31.823 0.272 0.000 0.645 231 V HN 0.579 nan 8.190 nan 0.000 0.447 232 F N 1.154 121.297 119.950 0.321 0.000 2.161 232 F HA -0.160 4.319 4.527 -0.079 0.000 0.300 232 F C 2.550 178.481 175.800 0.219 0.000 1.089 232 F CA 1.623 59.773 58.000 0.250 0.000 1.282 232 F CB -0.274 38.845 39.000 0.199 0.000 1.010 232 F HN 0.003 nan 8.300 nan 0.000 0.485 233 R N -0.044 120.521 120.500 0.109 0.000 2.148 233 R HA -0.050 4.243 4.340 -0.078 0.000 0.227 233 R C 1.714 177.945 176.300 -0.114 0.000 1.103 233 R CA 1.204 57.216 56.100 -0.147 0.000 0.983 233 R CB -0.428 29.758 30.300 -0.190 0.000 0.874 233 R HN 0.360 nan 8.270 nan 0.000 0.451 234 L N 0.464 121.691 121.223 0.007 0.000 2.628 234 L HA 0.105 4.398 4.340 -0.078 0.000 0.229 234 L C 2.122 179.082 176.870 0.151 0.000 1.137 234 L CA -0.039 54.864 54.840 0.104 0.000 0.909 234 L CB -0.042 42.093 42.059 0.126 0.000 1.137 234 L HN 0.020 nan 8.230 nan 0.000 0.470 235 K N 0.993 121.363 120.400 -0.049 0.000 2.032 235 K HA -0.208 4.065 4.320 -0.078 0.000 0.209 235 K C 1.826 178.404 176.600 -0.037 0.000 1.048 235 K CA 1.494 57.735 56.287 -0.077 0.000 0.927 235 K CB 0.221 32.518 32.500 -0.339 0.000 0.712 235 K HN 0.088 nan 8.250 nan 0.000 0.441 236 K N -0.373 119.995 120.400 -0.054 0.000 2.147 236 K HA -0.175 4.098 4.320 -0.078 0.000 0.205 236 K C 1.450 178.086 176.600 0.060 0.000 1.049 236 K CA 1.243 57.522 56.287 -0.014 0.000 0.936 236 K CB -0.485 32.005 32.500 -0.016 0.000 0.722 236 K HN 0.328 nan 8.250 nan 0.000 0.446 237 W N 0.855 122.136 121.300 -0.031 0.000 2.381 237 W HA -0.051 4.562 4.660 -0.079 0.000 0.301 237 W C 1.381 177.864 176.519 -0.061 0.000 1.205 237 W CA 1.172 58.505 57.345 -0.022 0.000 1.285 237 W CB -0.191 29.303 29.460 0.056 0.000 1.133 237 W HN -0.044 nan 8.180 nan 0.000 0.521 238 I N 0.559 121.078 120.570 -0.085 0.000 2.226 238 I HA -0.342 3.781 4.170 -0.078 0.000 0.245 238 I C 2.568 178.408 176.117 -0.461 0.000 1.100 238 I CA 1.768 62.825 61.300 -0.405 0.000 1.374 238 I CB -0.790 37.139 38.000 -0.118 0.000 1.057 238 I HN 0.047 nan 8.210 nan 0.000 0.413 239 Q N 1.238 120.879 119.800 -0.266 0.000 1.998 239 Q HA -0.313 3.980 4.340 -0.078 0.000 0.209 239 Q C 2.077 177.905 176.000 -0.286 0.000 1.002 239 Q CA 2.442 58.111 55.803 -0.224 0.000 0.858 239 Q CB -0.177 28.485 28.738 -0.126 0.000 0.932 239 Q HN 0.214 nan 8.270 nan 0.000 0.416 240 K N -0.556 119.688 120.400 -0.261 0.000 2.013 240 K HA -0.262 4.011 4.320 -0.078 0.000 0.225 240 K C 1.858 178.265 176.600 -0.320 0.000 1.056 240 K CA 2.360 58.498 56.287 -0.248 0.000 0.971 240 K CB -0.949 31.422 32.500 -0.214 0.000 0.731 240 K HN 0.289 nan 8.250 nan 0.000 0.450 241 V N -0.234 119.379 119.914 -0.502 0.000 2.594 241 V HA -0.151 3.922 4.120 -0.078 0.000 0.253 241 V C 1.960 177.815 176.094 -0.400 0.000 1.069 241 V CA 1.974 64.015 62.300 -0.432 0.000 1.082 241 V CB -0.388 30.956 31.823 -0.799 0.000 0.680 241 V HN 0.428 nan 8.190 nan 0.000 0.469 242 I N 1.782 122.007 120.570 -0.574 0.000 2.353 242 I HA -0.111 4.012 4.170 -0.078 0.000 0.248 242 I C 2.372 178.375 176.117 -0.189 0.000 1.119 242 I CA 1.863 62.831 61.300 -0.553 0.000 1.417 242 I CB -0.406 37.136 38.000 -0.763 0.000 1.078 242 I HN 0.554 nan 8.210 nan 0.000 0.421 243 D N 0.722 120.996 120.400 -0.209 0.000 2.224 243 D HA -0.182 4.411 4.640 -0.078 0.000 0.205 243 D C 1.985 178.178 176.300 -0.179 0.000 0.965 243 D CA 1.729 55.640 54.000 -0.149 0.000 0.852 243 D CB -0.035 40.682 40.800 -0.139 0.000 0.947 243 D HN 0.353 nan 8.370 nan 0.000 0.494 244 Q N -0.461 119.169 119.800 -0.283 0.000 2.259 244 Q HA 0.255 4.548 4.340 -0.078 0.000 0.201 244 Q C 1.413 177.012 176.000 -0.669 0.000 0.938 244 Q CA 0.710 56.183 55.803 -0.549 0.000 0.872 244 Q CB -0.720 27.506 28.738 -0.854 0.000 0.971 244 Q HN 0.457 nan 8.270 nan 0.000 0.494 245 F N -0.730 119.213 119.950 -0.012 0.000 2.735 245 F HA 0.608 5.088 4.527 -0.078 0.000 0.304 245 F C 1.113 177.055 175.800 0.238 0.000 1.119 245 F CA -0.081 57.990 58.000 0.118 0.000 1.280 245 F CB 1.490 40.551 39.000 0.101 0.000 0.994 245 F HN 0.425 nan 8.300 nan 0.000 0.520 246 G N -0.441 108.551 108.800 0.319 0.000 2.619 246 G HA2 0.364 4.277 3.960 -0.078 0.000 0.146 246 G HA3 0.364 4.277 3.960 -0.078 0.000 0.146 246 G C -0.637 174.390 174.900 0.211 0.000 1.192 246 G CA -0.245 45.043 45.100 0.314 0.000 1.063 246 G HN 0.097 nan 8.290 nan 0.000 0.538 247 E N 0.000 120.358 120.200 0.263 0.000 2.725 247 E HA 0.000 4.303 4.350 -0.078 0.000 0.291 247 E CA 0.000 56.525 56.400 0.208 0.000 0.976 247 E CB 0.000 29.884 29.700 0.306 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440