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 3f68_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 EXXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.015 38.000 0.026 0.000 1.214 17 V N 6.090 126.039 119.914 0.058 0.000 2.383 17 V HA 0.428 4.520 4.120 -0.047 0.000 0.275 17 V C 0.831 176.958 176.094 0.055 0.000 1.036 17 V CA -0.168 62.164 62.300 0.052 0.000 0.889 17 V CB 1.042 32.897 31.823 0.053 0.000 0.985 17 V HN 0.869 nan 8.190 nan 0.000 0.459 18 E N 1.974 122.200 120.200 0.042 0.000 2.957 18 E HA -0.160 4.162 4.350 -0.047 0.000 0.287 18 E C 0.569 177.195 176.600 0.044 0.000 0.976 18 E CA 0.994 57.418 56.400 0.040 0.000 0.907 18 E CB -1.144 28.583 29.700 0.045 0.000 1.456 18 E HN 0.988 nan 8.360 nan 0.000 0.421 19 G N -0.052 108.771 108.800 0.037 0.000 2.641 19 G HA2 0.680 4.612 3.960 -0.047 0.000 0.239 19 G HA3 0.680 4.612 3.960 -0.047 0.000 0.239 19 G C -0.014 174.896 174.900 0.016 0.000 1.402 19 G CA 0.426 45.544 45.100 0.030 0.000 1.046 19 G HN 0.385 nan 8.290 nan 0.000 0.565 20 S N -1.452 114.251 115.700 0.004 0.000 2.651 20 S HA 0.446 4.888 4.470 -0.047 0.000 0.279 20 S C -1.576 173.018 174.600 -0.010 0.000 1.148 20 S CA -0.712 57.490 58.200 0.002 0.000 0.837 20 S CB 1.852 65.057 63.200 0.007 0.000 1.138 20 S HN 0.322 nan 8.310 nan 0.000 0.478 21 D N 2.132 122.532 120.400 0.001 0.000 2.472 21 D HA 0.463 5.075 4.640 -0.047 0.000 0.248 21 D C 0.678 176.994 176.300 0.026 0.000 1.174 21 D CA 0.760 54.766 54.000 0.010 0.000 0.883 21 D CB 0.752 41.576 40.800 0.040 0.000 1.149 21 D HN 0.860 nan 8.370 nan 0.000 0.488 22 A N 3.437 126.275 122.820 0.030 0.000 2.466 22 A HA 0.077 4.369 4.320 -0.047 0.000 0.238 22 A C 0.588 178.226 177.584 0.090 0.000 1.074 22 A CA -0.145 51.914 52.037 0.037 0.000 0.774 22 A CB 0.211 19.218 19.000 0.013 0.000 1.015 22 A HN 0.571 nan 8.150 nan 0.000 0.498 23 E N 0.698 120.887 120.200 -0.019 0.000 2.373 23 E HA 0.222 4.544 4.350 -0.047 0.000 0.263 23 E C -0.219 176.284 176.600 -0.163 0.000 1.073 23 E CA -0.701 55.657 56.400 -0.071 0.000 0.894 23 E CB 0.491 30.145 29.700 -0.076 0.000 1.008 23 E HN 0.456 nan 8.360 nan 0.000 0.420 24 I N 1.964 122.386 120.570 -0.247 0.000 2.752 24 I HA -0.058 4.084 4.170 -0.047 0.000 0.289 24 I C 1.573 177.603 176.117 -0.146 0.000 1.197 24 I CA 1.034 62.174 61.300 -0.266 0.000 1.432 24 I CB -0.799 37.093 38.000 -0.179 0.000 1.359 24 I HN 0.926 nan 8.210 nan 0.000 0.571 25 G N 5.470 114.204 108.800 -0.110 0.000 2.155 25 G HA2 -0.358 3.574 3.960 -0.047 0.000 0.257 25 G HA3 -0.358 3.574 3.960 -0.047 0.000 0.257 25 G C 0.966 175.684 174.900 -0.303 0.000 0.983 25 G CA 0.637 45.634 45.100 -0.172 0.000 0.676 25 G HN 0.650 nan 8.290 nan 0.000 0.528 26 M N -0.032 119.389 119.600 -0.298 0.000 2.419 26 M HA 0.281 4.733 4.480 -0.047 0.000 0.264 26 M C 1.314 177.238 176.300 -0.627 0.000 1.082 26 M CA 1.802 56.878 55.300 -0.373 0.000 1.119 26 M CB 0.299 32.748 32.600 -0.252 0.000 1.398 26 M HN 0.289 nan 8.290 nan 0.000 0.453 27 S N 0.726 116.013 115.700 -0.687 0.000 2.300 27 S HA 0.341 4.783 4.470 -0.047 0.000 0.172 27 S C -2.052 171.903 174.600 -1.076 0.000 1.484 27 S CA -1.132 56.437 58.200 -1.051 0.000 1.265 27 S CB 0.550 63.399 63.200 -0.585 0.000 1.313 27 S HN 0.253 nan 8.310 nan 0.000 0.387 28 P HA 0.076 nan 4.420 nan 0.000 0.242 28 P C 0.611 177.747 177.300 -0.273 0.000 1.197 28 P CA 0.179 62.972 63.100 -0.512 0.000 0.765 28 P CB -0.365 31.105 31.700 -0.384 0.000 0.936 29 W N -0.894 120.391 121.300 -0.025 0.000 3.290 29 W HA 0.410 5.047 4.660 -0.039 0.000 0.287 29 W C 0.585 177.129 176.519 0.041 0.000 1.288 29 W CA -0.640 56.707 57.345 0.003 0.000 1.725 29 W CB -1.342 28.113 29.460 -0.009 0.000 1.103 29 W HN -0.152 nan 8.180 nan 0.000 0.670 30 Q N 2.164 121.981 119.800 0.029 0.000 2.311 30 Q HA 0.314 4.626 4.340 -0.047 0.000 0.272 30 Q C -0.710 175.432 176.000 0.237 0.000 1.012 30 Q CA 0.145 56.019 55.803 0.117 0.000 0.891 30 Q CB 1.033 29.722 28.738 -0.081 0.000 1.201 30 Q HN 0.110 nan 8.270 nan 0.000 0.391 31 V N 5.607 125.694 119.914 0.290 0.000 2.628 31 V HA 0.428 4.520 4.120 -0.047 0.000 0.306 31 V C -0.254 176.083 176.094 0.405 0.000 1.045 31 V CA -0.850 61.632 62.300 0.302 0.000 0.905 31 V CB 1.804 33.767 31.823 0.232 0.000 0.997 31 V HN 0.937 nan 8.190 nan 0.000 0.436 32 M N 4.820 124.609 119.600 0.315 0.000 2.129 32 M HA 0.537 4.989 4.480 -0.047 0.000 0.348 32 M C -1.402 174.994 176.300 0.159 0.000 1.116 32 M CA -0.640 54.786 55.300 0.211 0.000 1.022 32 M CB 1.070 33.525 32.600 -0.242 0.000 1.599 32 M HN 0.573 nan 8.290 nan 0.000 0.449 33 L N 6.047 127.377 121.223 0.178 0.000 2.283 33 L HA 0.351 4.663 4.340 -0.047 0.000 0.287 33 L C -1.255 175.716 176.870 0.168 0.000 1.073 33 L CA 0.074 55.003 54.840 0.149 0.000 0.822 33 L CB 0.426 42.550 42.059 0.108 0.000 1.186 33 L HN 0.637 nan 8.230 nan 0.000 0.436 34 F N 4.641 124.585 119.950 -0.010 0.000 2.482 34 F HA 0.492 5.002 4.527 -0.028 0.000 0.331 34 F C 0.489 176.276 175.800 -0.022 0.000 1.115 34 F CA -0.652 57.329 58.000 -0.032 0.000 0.955 34 F CB 1.027 39.994 39.000 -0.054 0.000 1.136 34 F HN 0.409 nan 8.300 nan 0.000 0.452 35 R N 2.061 122.199 120.500 -0.604 0.000 2.745 35 R HA 0.251 4.563 4.340 -0.047 0.000 0.251 35 R C -0.270 175.755 176.300 -0.459 0.000 1.257 35 R CA -0.394 55.455 56.100 -0.418 0.000 1.102 35 R CB 0.903 30.996 30.300 -0.344 0.000 1.151 35 R HN 0.650 nan 8.270 nan 0.000 0.571 36 S N 1.527 117.172 115.700 -0.091 0.000 2.498 36 S HA 0.172 4.614 4.470 -0.047 0.000 0.281 36 S C -1.969 172.577 174.600 -0.090 0.000 1.265 36 S CA -1.369 56.784 58.200 -0.079 0.000 1.071 36 S CB 0.351 63.524 63.200 -0.045 0.000 0.894 36 S HN 0.336 nan 8.310 nan 0.000 0.491 37 P HA 0.170 nan 4.420 nan 0.000 0.280 37 P C -0.860 176.324 177.300 -0.192 0.000 1.244 37 P CA -0.498 62.540 63.100 -0.103 0.000 0.784 37 P CB 0.461 32.115 31.700 -0.078 0.000 0.913 38 Q N 2.436 122.128 119.800 -0.180 0.000 2.264 38 Q HA 0.028 4.340 4.340 -0.047 0.000 0.296 38 Q C 0.379 176.056 176.000 -0.537 0.000 1.103 38 Q CA 1.079 56.672 55.803 -0.350 0.000 0.967 38 Q CB 0.120 28.932 28.738 0.124 0.000 1.090 38 Q HN 0.576 nan 8.270 nan 0.000 0.379 39 E N 1.474 120.949 120.200 -1.208 0.000 2.396 39 E HA 0.257 4.579 4.350 -0.047 0.000 0.280 39 E C -1.477 174.793 176.600 -0.550 0.000 1.065 39 E CA -0.999 55.052 56.400 -0.581 0.000 0.831 39 E CB 0.508 30.050 29.700 -0.264 0.000 1.272 39 E HN 0.320 nan 8.360 nan 0.000 0.443 40 L N 2.189 123.373 121.223 -0.066 0.000 2.513 40 L HA 0.154 4.466 4.340 -0.047 0.000 0.272 40 L C -0.276 176.592 176.870 -0.004 0.000 1.187 40 L CA 0.288 55.163 54.840 0.058 0.000 0.895 40 L CB 0.249 42.365 42.059 0.096 0.000 1.147 40 L HN 0.796 nan 8.230 nan 0.000 0.483 41 L N 4.006 125.239 121.223 0.018 0.000 2.362 41 L HA 0.246 4.558 4.340 -0.047 0.000 0.204 41 L C 0.440 177.348 176.870 0.064 0.000 1.060 41 L CA 0.195 55.042 54.840 0.013 0.000 0.827 41 L CB 0.364 42.416 42.059 -0.012 0.000 1.027 41 L HN 0.684 nan 8.230 nan 0.000 0.474 42 c N -2.216 116.447 118.600 0.105 0.000 3.216 42 c HA 0.561 5.103 4.570 -0.047 0.000 0.346 42 c C 0.206 174.410 174.090 0.190 0.000 1.384 42 c CA -0.961 55.441 56.329 0.120 0.000 1.208 42 c CB 0.939 43.481 42.510 0.053 0.000 1.483 42 c HN 0.422 nan 8.230 nan 0.000 0.453 43 G N 0.069 108.986 108.800 0.196 0.000 2.531 43 G HA2 0.933 4.865 3.960 -0.047 0.000 0.313 43 G HA3 0.933 4.865 3.960 -0.047 0.000 0.313 43 G C -0.582 174.436 174.900 0.196 0.000 1.238 43 G CA 0.404 45.652 45.100 0.247 0.000 0.994 43 G HN 1.830 nan 8.290 nan 0.000 0.493 44 A N -1.246 121.705 122.820 0.217 0.000 2.410 44 A HA 0.812 5.104 4.320 -0.047 0.000 0.300 44 A C -0.502 177.217 177.584 0.225 0.000 1.077 44 A CA 0.235 52.391 52.037 0.199 0.000 0.610 44 A CB 0.750 19.860 19.000 0.182 0.000 1.371 44 A HN 2.208 nan 8.150 nan 0.000 0.510 45 S N -0.838 114.997 115.700 0.224 0.000 2.564 45 S HA 0.689 5.131 4.470 -0.047 0.000 0.274 45 S C -1.323 173.419 174.600 0.237 0.000 1.124 45 S CA -0.562 57.789 58.200 0.251 0.000 0.869 45 S CB 1.408 64.749 63.200 0.235 0.000 1.105 45 S HN 1.955 nan 8.310 nan 0.000 0.472 46 L N 2.802 124.180 121.223 0.260 0.000 2.265 46 L HA 0.587 4.899 4.340 -0.047 0.000 0.288 46 L C 0.387 177.372 176.870 0.192 0.000 1.058 46 L CA -0.353 54.625 54.840 0.229 0.000 0.809 46 L CB 0.516 42.706 42.059 0.218 0.000 1.179 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.115 121.804 120.570 0.199 0.000 4.139 47 I HA 0.432 4.574 4.170 -0.047 0.000 0.335 47 I C 0.383 176.599 176.117 0.166 0.000 1.327 47 I CA 0.253 61.639 61.300 0.144 0.000 1.112 47 I CB -0.004 38.074 38.000 0.130 0.000 1.058 47 I HN 0.582 nan 8.210 nan 0.000 0.396 48 S N 0.394 116.244 115.700 0.250 0.000 2.755 48 S HA 0.213 4.655 4.470 -0.047 0.000 0.286 48 S C -0.201 174.622 174.600 0.372 0.000 1.207 48 S CA 0.047 58.426 58.200 0.299 0.000 0.892 48 S CB 0.726 64.103 63.200 0.296 0.000 1.240 48 S HN 0.223 nan 8.310 nan 0.000 0.525 49 D N -0.237 120.361 120.400 0.330 0.000 2.347 49 D HA 0.174 4.786 4.640 -0.047 0.000 0.213 49 D C 1.291 177.656 176.300 0.109 0.000 0.985 49 D CA 1.023 55.151 54.000 0.213 0.000 0.879 49 D CB -0.325 40.407 40.800 -0.113 0.000 0.919 49 D HN 0.747 nan 8.370 nan 0.000 0.526 50 R N -0.601 119.955 120.500 0.094 0.000 2.572 50 R HA 0.415 4.727 4.340 -0.047 0.000 0.370 50 R C -0.786 175.357 176.300 -0.262 0.000 1.005 50 R CA -0.457 55.575 56.100 -0.112 0.000 1.146 50 R CB -0.986 29.170 30.300 -0.239 0.000 1.390 50 R HN 0.194 nan 8.270 nan 0.000 0.553 51 W N -0.744 120.615 121.300 0.099 0.000 2.957 51 W HA 0.648 5.280 4.660 -0.047 0.000 0.336 51 W C -0.781 175.803 176.519 0.107 0.000 1.087 51 W CA -0.934 56.466 57.345 0.091 0.000 1.235 51 W CB 2.458 31.956 29.460 0.063 0.000 1.399 51 W HN -0.093 nan 8.180 nan 0.000 0.480 52 V N 4.701 124.836 119.914 0.369 0.000 2.555 52 V HA 0.472 4.564 4.120 -0.047 0.000 0.302 52 V C -0.859 175.406 176.094 0.285 0.000 1.038 52 V CA -1.046 61.419 62.300 0.275 0.000 0.887 52 V CB 1.618 33.562 31.823 0.202 0.000 0.991 52 V HN 0.349 nan 8.190 nan 0.000 0.434 53 L N 4.113 125.482 121.223 0.243 0.000 2.317 53 L HA 0.886 5.198 4.340 -0.047 0.000 0.281 53 L C -0.045 176.944 176.870 0.199 0.000 1.024 53 L CA 0.904 55.882 54.840 0.229 0.000 0.810 53 L CB 1.865 44.048 42.059 0.208 0.000 1.240 53 L HN 0.874 nan 8.230 nan 0.000 0.427 54 T N 2.665 117.328 114.554 0.181 0.000 2.671 54 T HA 0.793 5.115 4.350 -0.047 0.000 0.300 54 T C -1.408 173.337 174.700 0.075 0.000 1.238 54 T CA -0.041 62.134 62.100 0.123 0.000 1.020 54 T CB 1.109 70.036 68.868 0.098 0.000 1.503 54 T HN 0.857 nan 8.240 nan 0.000 0.497 55 A N 0.670 123.482 122.820 -0.013 0.000 2.331 55 A HA 0.711 5.003 4.320 -0.047 0.000 0.283 55 A C 1.506 178.968 177.584 -0.203 0.000 1.142 55 A CA 0.299 52.277 52.037 -0.098 0.000 0.812 55 A CB 0.244 19.120 19.000 -0.206 0.000 1.074 55 A HN 1.201 nan 8.150 nan 0.000 0.497 56 A N 1.406 124.053 122.820 -0.288 0.000 1.940 56 A HA -0.184 4.108 4.320 -0.047 0.000 0.219 56 A C 1.813 179.163 177.584 -0.390 0.000 1.176 56 A CA 1.863 53.594 52.037 -0.510 0.000 0.631 56 A CB -1.031 17.236 19.000 -1.222 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -1.853 117.085 119.070 -0.219 0.000 2.521 57 H HA -0.066 4.462 4.556 -0.046 0.000 0.286 57 H C 1.816 177.164 175.328 0.034 0.000 1.034 57 H CA 1.317 57.396 56.048 0.051 0.000 1.278 57 H CB -0.774 29.096 29.762 0.179 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.567 58 c N 1.183 119.566 118.600 -0.362 0.000 2.432 58 c HA 0.151 4.693 4.570 -0.047 0.000 0.280 58 c C 1.530 175.582 174.090 -0.063 0.000 1.353 58 c CA -0.031 56.179 56.329 -0.198 0.000 1.766 58 c CB -0.771 41.617 42.510 -0.203 0.000 1.924 58 c HN 0.342 nan 8.230 nan 0.000 0.509 59 L N -0.473 120.715 121.223 -0.057 0.000 2.365 59 L HA 0.431 4.743 4.340 -0.047 0.000 0.267 59 L C 0.442 177.303 176.870 -0.014 0.000 1.033 59 L CA -0.046 54.778 54.840 -0.027 0.000 0.802 59 L CB 0.877 42.924 42.059 -0.021 0.000 1.267 59 L HN -0.066 nan 8.230 nan 0.000 0.457 60 T N -1.478 113.057 114.554 -0.032 0.000 2.934 60 T HA 0.184 4.506 4.350 -0.047 0.000 0.283 60 T C 0.875 175.556 174.700 -0.032 0.000 1.005 60 T CA -0.342 61.737 62.100 -0.034 0.000 1.041 60 T CB 1.264 70.112 68.868 -0.034 0.000 1.042 60 T HN 0.668 nan 8.240 nan 0.000 0.505 61 E N 2.001 122.177 120.200 -0.039 0.000 2.132 61 E HA -0.271 4.051 4.350 -0.047 0.000 0.218 61 E C 2.381 178.966 176.600 -0.025 0.000 1.058 61 E CA 2.820 59.198 56.400 -0.036 0.000 0.882 61 E CB -0.775 28.895 29.700 -0.050 0.000 0.774 61 E HN 0.835 nan 8.360 nan 0.000 0.467 62 N N 0.786 119.470 118.700 -0.026 0.000 2.515 62 N HA -0.100 4.612 4.740 -0.047 0.000 0.185 62 N C 1.034 176.532 175.510 -0.019 0.000 1.109 62 N CA 1.262 54.300 53.050 -0.020 0.000 0.903 62 N CB -0.477 37.998 38.487 -0.021 0.000 0.969 62 N HN 0.119 nan 8.380 nan 0.000 0.450 63 D N -0.344 120.042 120.400 -0.023 0.000 2.363 63 D HA 0.128 4.739 4.640 -0.047 0.000 0.220 63 D C 0.231 176.517 176.300 -0.023 0.000 0.994 63 D CA 0.401 54.384 54.000 -0.028 0.000 0.890 63 D CB 0.396 41.175 40.800 -0.035 0.000 0.906 63 D HN 0.521 nan 8.370 nan 0.000 0.530 64 L N -0.057 121.163 121.223 -0.006 0.000 2.333 64 L HA 0.546 4.858 4.340 -0.047 0.000 0.263 64 L C -0.541 176.354 176.870 0.043 0.000 1.014 64 L CA -0.930 53.920 54.840 0.016 0.000 0.820 64 L CB 2.195 44.264 42.059 0.015 0.000 1.352 64 L HN -0.314 nan 8.230 nan 0.000 0.421 65 L N 0.862 122.137 121.223 0.087 0.000 2.409 65 L HA 0.622 4.934 4.340 -0.047 0.000 0.262 65 L C -0.932 176.009 176.870 0.118 0.000 0.992 65 L CA -0.921 53.980 54.840 0.101 0.000 0.817 65 L CB 2.498 44.635 42.059 0.130 0.000 1.350 65 L HN 0.160 nan 8.230 nan 0.000 0.411 66 V N 2.168 122.135 119.914 0.087 0.000 2.370 66 V HA 0.437 4.529 4.120 -0.047 0.000 0.279 66 V C -0.177 175.955 176.094 0.063 0.000 1.029 66 V CA -0.440 61.913 62.300 0.089 0.000 0.870 66 V CB 1.437 33.311 31.823 0.085 0.000 0.984 66 V HN 0.640 nan 8.190 nan 0.000 0.451 67 R N 6.098 126.624 120.500 0.042 0.000 2.265 67 R HA 0.673 4.985 4.340 -0.047 0.000 0.328 67 R C -1.046 175.281 176.300 0.045 0.000 0.969 67 R CA -0.387 55.708 56.100 -0.009 0.000 0.832 67 R CB 1.429 31.644 30.300 -0.143 0.000 1.139 67 R HN 0.575 nan 8.270 nan 0.000 0.457 68 I N 0.327 120.936 120.570 0.066 0.000 2.693 68 I HA 0.456 4.598 4.170 -0.047 0.000 0.303 68 I C 1.089 177.263 176.117 0.095 0.000 1.025 68 I CA -0.616 60.752 61.300 0.114 0.000 1.086 68 I CB 2.066 40.144 38.000 0.130 0.000 1.268 68 I HN 0.842 nan 8.210 nan 0.000 0.440 69 G N 2.681 111.554 108.800 0.123 0.000 2.143 69 G HA2 -0.221 3.711 3.960 -0.047 0.000 0.249 69 G HA3 -0.221 3.711 3.960 -0.047 0.000 0.249 69 G C 0.149 175.099 174.900 0.084 0.000 0.981 69 G CA -0.243 44.922 45.100 0.109 0.000 0.665 69 G HN 0.581 nan 8.290 nan 0.000 0.528 70 K N -1.326 119.172 120.400 0.163 0.000 2.090 70 K HA 0.605 4.897 4.320 -0.047 0.000 0.250 70 K C 0.765 177.595 176.600 0.383 0.000 1.004 70 K CA -0.289 56.103 56.287 0.176 0.000 0.919 70 K CB 1.087 33.620 32.500 0.054 0.000 1.045 70 K HN 0.299 nan 8.250 nan 0.000 0.471 71 H N -0.881 118.304 119.070 0.192 0.000 2.276 71 H HA 0.137 4.654 4.556 -0.065 0.000 0.199 71 H C 0.001 175.513 175.328 0.307 0.000 0.867 71 H CA 0.171 56.355 56.048 0.226 0.000 0.948 71 H CB 0.446 30.237 29.762 0.048 0.000 1.251 71 H HN 0.438 nan 8.280 nan 0.000 0.388 72 S N 0.643 116.401 115.700 0.097 0.000 2.565 72 S HA 0.143 4.585 4.470 -0.047 0.000 0.276 72 S C 1.427 175.977 174.600 -0.084 0.000 1.326 72 S CA -0.267 57.930 58.200 -0.006 0.000 1.045 72 S CB 0.946 64.131 63.200 -0.025 0.000 0.918 72 S HN 0.536 nan 8.310 nan 0.000 0.505 73 R N 1.753 122.203 120.500 -0.084 0.000 2.057 73 R HA -0.063 4.249 4.340 -0.047 0.000 0.229 73 R C 2.103 178.243 176.300 -0.266 0.000 1.136 73 R CA 2.153 58.061 56.100 -0.321 0.000 0.952 73 R CB -0.790 29.483 30.300 -0.045 0.000 0.848 73 R HN 0.854 nan 8.270 nan 0.000 0.430 74 T N -2.078 112.404 114.554 -0.120 0.000 3.031 74 T HA 0.219 4.541 4.350 -0.047 0.000 0.254 74 T C 1.255 175.906 174.700 -0.082 0.000 1.060 74 T CA 0.370 62.423 62.100 -0.077 0.000 1.135 74 T CB -0.375 68.479 68.868 -0.023 0.000 0.896 74 T HN 0.304 nan 8.240 nan 0.000 0.472 75 R N 0.425 120.879 120.500 -0.076 0.000 2.694 75 R HA 0.545 4.857 4.340 -0.047 0.000 0.268 75 R C 0.023 176.290 176.300 -0.054 0.000 1.061 75 R CA -0.337 55.734 56.100 -0.048 0.000 1.133 75 R CB -0.675 29.597 30.300 -0.046 0.000 1.020 75 R HN 0.621 nan 8.270 nan 0.000 0.475 76 Y N 0.587 120.810 120.300 -0.129 0.000 2.684 76 Y HA 0.709 5.234 4.550 -0.041 0.000 0.373 76 Y C 0.460 176.293 175.900 -0.112 0.000 1.291 76 Y CA -0.956 57.056 58.100 -0.147 0.000 1.472 76 Y CB 1.158 39.538 38.460 -0.134 0.000 1.618 76 Y HN 0.796 nan 8.280 nan 0.000 0.674 77 R N 0.902 121.014 120.500 -0.646 0.000 2.633 77 R HA 0.190 4.502 4.340 -0.047 0.000 0.255 77 R C -0.974 175.179 176.300 -0.244 0.000 1.106 77 R CA -0.166 55.689 56.100 -0.408 0.000 0.959 77 R CB 0.711 30.939 30.300 -0.120 0.000 1.259 77 R HN 0.876 nan 8.270 nan 0.000 0.453 78 N N 1.200 119.801 118.700 -0.165 0.000 2.936 78 N HA -0.224 4.488 4.740 -0.047 0.000 0.236 78 N C 0.159 175.596 175.510 -0.121 0.000 0.930 78 N CA 2.146 55.138 53.050 -0.097 0.000 0.966 78 N CB -0.963 37.483 38.487 -0.069 0.000 1.090 78 N HN 0.609 nan 8.380 nan 0.000 0.592 79 I N -0.152 120.288 120.570 -0.216 0.000 3.623 79 I HA 0.040 4.182 4.170 -0.047 0.000 0.253 79 I C 0.917 176.925 176.117 -0.183 0.000 1.144 79 I CA -0.194 60.943 61.300 -0.272 0.000 1.461 79 I CB 0.031 37.750 38.000 -0.468 0.000 1.575 79 I HN 0.126 nan 8.210 nan 0.000 0.445 80 E N 3.026 123.083 120.200 -0.238 0.000 2.392 80 E HA 0.214 4.536 4.350 -0.047 0.000 0.259 80 E C -0.829 175.722 176.600 -0.080 0.000 1.108 80 E CA -0.372 55.939 56.400 -0.147 0.000 0.916 80 E CB 0.713 30.297 29.700 -0.193 0.000 0.989 80 E HN -0.039 nan 8.360 nan 0.000 0.432 81 K N 1.942 122.339 120.400 -0.004 0.000 2.316 81 K HA 0.494 4.786 4.320 -0.047 0.000 0.251 81 K C -0.535 176.091 176.600 0.044 0.000 0.934 81 K CA -0.690 55.618 56.287 0.036 0.000 0.802 81 K CB 1.739 34.276 32.500 0.061 0.000 1.171 81 K HN 0.551 nan 8.250 nan 0.000 0.426 82 I N 1.130 121.734 120.570 0.057 0.000 2.433 82 I HA 0.333 4.475 4.170 -0.047 0.000 0.292 82 I C -0.153 175.988 176.117 0.040 0.000 1.001 82 I CA -0.624 60.703 61.300 0.045 0.000 1.119 82 I CB 2.008 40.036 38.000 0.048 0.000 1.289 82 I HN 0.321 nan 8.210 nan 0.000 0.438 83 S N 6.075 121.798 115.700 0.039 0.000 2.548 83 S HA 0.661 5.103 4.470 -0.047 0.000 0.286 83 S C -0.507 174.107 174.600 0.023 0.000 1.098 83 S CA -0.738 57.479 58.200 0.028 0.000 0.930 83 S CB 2.309 65.528 63.200 0.031 0.000 1.070 83 S HN 0.460 nan 8.310 nan 0.000 0.480 84 M N 2.552 122.156 119.600 0.007 0.000 2.478 84 M HA 0.463 4.915 4.480 -0.047 0.000 0.327 84 M C -1.157 175.133 176.300 -0.016 0.000 1.187 84 M CA -0.873 54.427 55.300 0.000 0.000 1.022 84 M CB 0.778 33.375 32.600 -0.006 0.000 1.629 84 M HN 0.236 nan 8.290 nan 0.000 0.461 85 L N 1.881 123.092 121.223 -0.019 0.000 2.292 85 L HA 0.209 4.521 4.340 -0.047 0.000 0.284 85 L C 1.042 177.877 176.870 -0.058 0.000 1.065 85 L CA 0.574 55.391 54.840 -0.038 0.000 0.806 85 L CB 0.787 42.830 42.059 -0.026 0.000 1.175 85 L HN 0.837 nan 8.230 nan 0.000 0.431 86 E N 2.514 122.663 120.200 -0.085 0.000 2.250 86 E HA 0.111 4.433 4.350 -0.047 0.000 0.192 86 E C 0.108 176.644 176.600 -0.108 0.000 0.986 86 E CA 0.868 57.214 56.400 -0.090 0.000 0.849 86 E CB 0.513 30.149 29.700 -0.107 0.000 0.797 86 E HN 0.595 nan 8.360 nan 0.000 0.482 87 K N 0.362 120.681 120.400 -0.134 0.000 2.594 87 K HA 0.308 4.600 4.320 -0.047 0.000 0.262 87 K C -1.286 175.174 176.600 -0.234 0.000 0.954 87 K CA -0.452 55.697 56.287 -0.230 0.000 0.917 87 K CB -0.341 31.978 32.500 -0.301 0.000 1.343 87 K HN 0.119 nan 8.250 nan 0.000 0.428 88 I N 3.023 123.438 120.570 -0.258 0.000 2.365 88 I HA 0.514 4.656 4.170 -0.047 0.000 0.291 88 I C -0.743 175.193 176.117 -0.302 0.000 1.004 88 I CA -0.980 60.238 61.300 -0.137 0.000 1.311 88 I CB 0.895 38.856 38.000 -0.065 0.000 1.401 88 I HN 0.689 nan 8.210 nan 0.000 0.491 89 Y N 6.645 127.004 120.300 0.099 0.000 2.328 89 Y HA 0.551 5.073 4.550 -0.048 0.000 0.336 89 Y C -0.003 176.088 175.900 0.319 0.000 0.960 89 Y CA -0.593 57.597 58.100 0.150 0.000 1.134 89 Y CB 1.238 39.745 38.460 0.078 0.000 1.166 89 Y HN 0.318 nan 8.280 nan 0.000 0.464 90 I N 2.490 123.297 120.570 0.395 0.000 2.493 90 I HA 0.210 4.352 4.170 -0.047 0.000 0.298 90 I C -0.014 176.235 176.117 0.219 0.000 0.998 90 I CA -1.039 60.424 61.300 0.273 0.000 1.137 90 I CB 1.377 39.470 38.000 0.154 0.000 1.310 90 I HN 0.659 nan 8.210 nan 0.000 0.445 91 H N 7.801 126.682 119.070 -0.315 0.000 3.167 91 H HA -0.018 4.510 4.556 -0.047 0.000 0.306 91 H C -1.428 173.797 175.328 -0.172 0.000 0.965 91 H CA -0.432 55.172 56.048 -0.740 0.000 1.408 91 H CB 0.893 30.179 29.762 -0.794 0.000 1.406 91 H HN 0.297 nan 8.280 nan 0.000 0.576 92 P HA -0.125 nan 4.420 nan 0.000 0.228 92 P C 0.145 177.566 177.300 0.201 0.000 1.151 92 P CA 1.240 64.418 63.100 0.129 0.000 0.770 92 P CB 0.390 32.150 31.700 0.099 0.000 0.786 93 R N -1.340 119.372 120.500 0.353 0.000 2.662 93 R HA 0.143 4.455 4.340 -0.047 0.000 0.396 93 R C -0.070 176.256 176.300 0.043 0.000 1.096 93 R CA -0.731 55.452 56.100 0.138 0.000 1.081 93 R CB -0.198 30.151 30.300 0.080 0.000 1.382 93 R HN 0.080 nan 8.270 nan 0.000 0.580 94 Y N 2.118 122.414 120.300 -0.007 0.000 2.677 94 Y HA 0.000 4.523 4.550 -0.046 0.000 0.335 94 Y C 0.103 176.000 175.900 -0.004 0.000 1.162 94 Y CA -0.631 57.457 58.100 -0.020 0.000 1.483 94 Y CB 0.114 38.621 38.460 0.078 0.000 1.209 94 Y HN -0.059 nan 8.280 nan 0.000 0.528 95 N N 8.627 127.146 118.700 -0.301 0.000 3.034 95 N HA 0.000 4.712 4.740 -0.047 0.000 0.265 95 N C -0.225 174.931 175.510 -0.590 0.000 1.166 95 N CA -0.418 52.348 53.050 -0.473 0.000 1.081 95 N CB -0.263 38.053 38.487 -0.286 0.000 1.378 95 N HN 0.818 nan 8.380 nan 0.000 0.520 96 W N 3.076 123.872 121.300 -0.839 0.000 2.423 96 W HA 0.173 4.805 4.660 -0.046 0.000 0.447 96 W C 0.879 177.205 176.519 -0.321 0.000 0.711 96 W CA -0.605 56.381 57.345 -0.600 0.000 2.283 96 W CB -0.835 28.285 29.460 -0.567 0.000 0.914 96 W HN 0.468 nan 8.180 nan 0.000 0.641 97 E N 2.997 122.989 120.200 -0.346 0.000 2.196 97 E HA -0.354 3.968 4.350 -0.047 0.000 0.222 97 E C 1.030 177.451 176.600 -0.298 0.000 1.072 97 E CA 2.948 59.184 56.400 -0.275 0.000 0.902 97 E CB -0.067 29.485 29.700 -0.247 0.000 0.780 97 E HN 0.484 nan 8.360 nan 0.000 0.467 98 N N -1.566 116.950 118.700 -0.308 0.000 2.142 98 N HA 0.031 4.743 4.740 -0.047 0.000 0.233 98 N C 0.011 175.300 175.510 -0.368 0.000 1.335 98 N CA 0.097 52.906 53.050 -0.403 0.000 0.837 98 N CB 0.507 38.801 38.487 -0.321 0.000 1.238 98 N HN 0.153 nan 8.380 nan 0.000 0.501 99 L N 0.358 121.460 121.223 -0.202 0.000 4.351 99 L HA -0.185 4.127 4.340 -0.047 0.000 0.410 99 L C -0.534 176.411 176.870 0.126 0.000 1.150 99 L CA 0.248 55.110 54.840 0.036 0.000 0.961 99 L CB -2.350 39.725 42.059 0.026 0.000 2.130 99 L HN 0.380 nan 8.230 nan 0.000 0.787 100 D N 1.221 121.628 120.400 0.013 0.000 2.525 100 D HA 0.177 4.789 4.640 -0.047 0.000 0.235 100 D C 0.928 177.254 176.300 0.043 0.000 1.137 100 D CA 0.633 54.645 54.000 0.020 0.000 0.868 100 D CB 0.320 41.085 40.800 -0.058 0.000 1.180 100 D HN 0.277 nan 8.370 nan 0.000 0.465 101 R N 1.514 122.004 120.500 -0.017 0.000 3.267 101 R HA -0.211 4.101 4.340 -0.047 0.000 0.254 101 R C -0.759 175.529 176.300 -0.020 0.000 0.993 101 R CA 0.451 56.454 56.100 -0.162 0.000 0.670 101 R CB -1.572 28.403 30.300 -0.541 0.000 1.125 101 R HN 0.412 nan 8.270 nan 0.000 0.434 102 D N 1.430 121.885 120.400 0.092 0.000 2.508 102 D HA 0.344 4.956 4.640 -0.047 0.000 0.224 102 D C -0.215 176.073 176.300 -0.020 0.000 1.171 102 D CA 0.129 54.173 54.000 0.074 0.000 1.006 102 D CB 0.161 41.111 40.800 0.251 0.000 1.073 102 D HN 0.396 nan 8.370 nan 0.000 0.513 103 I N 1.091 121.588 120.570 -0.121 0.000 2.775 103 I HA 0.651 4.793 4.170 -0.047 0.000 0.295 103 I C -1.886 174.231 176.117 -0.001 0.000 1.287 103 I CA -0.592 60.704 61.300 -0.007 0.000 1.029 103 I CB 1.753 39.798 38.000 0.075 0.000 1.282 103 I HN 0.276 nan 8.210 nan 0.000 0.426 104 A N 7.076 129.994 122.820 0.163 0.000 2.549 104 A HA 0.796 5.088 4.320 -0.047 0.000 0.297 104 A C -2.012 175.809 177.584 0.396 0.000 1.061 104 A CA -0.519 51.696 52.037 0.296 0.000 0.690 104 A CB 1.676 20.756 19.000 0.134 0.000 1.287 104 A HN 0.620 nan 8.150 nan 0.000 0.402 105 L N 1.427 122.948 121.223 0.496 0.000 2.331 105 L HA 0.666 4.978 4.340 -0.047 0.000 0.275 105 L C -0.229 176.919 176.870 0.463 0.000 1.022 105 L CA -0.260 54.840 54.840 0.433 0.000 0.812 105 L CB 1.761 44.011 42.059 0.317 0.000 1.257 105 L HN 0.724 nan 8.230 nan 0.000 0.435 106 M N 3.268 123.114 119.600 0.409 0.000 2.134 106 M HA 0.359 4.811 4.480 -0.047 0.000 0.310 106 M C -0.677 175.698 176.300 0.126 0.000 0.966 106 M CA -0.486 54.965 55.300 0.251 0.000 0.922 106 M CB 1.950 34.639 32.600 0.148 0.000 1.537 106 M HN 0.366 nan 8.290 nan 0.000 0.424 107 K N 4.222 124.545 120.400 -0.129 0.000 2.234 107 K HA 0.591 4.883 4.320 -0.047 0.000 0.282 107 K C -1.244 175.147 176.600 -0.349 0.000 1.039 107 K CA -0.426 55.455 56.287 -0.676 0.000 0.928 107 K CB 0.909 32.859 32.500 -0.917 0.000 1.039 107 K HN 0.715 nan 8.250 nan 0.000 0.470 108 L N 4.683 125.698 121.223 -0.346 0.000 2.357 108 L HA 0.234 4.546 4.340 -0.047 0.000 0.273 108 L C 1.484 178.260 176.870 -0.156 0.000 1.080 108 L CA -0.611 54.126 54.840 -0.172 0.000 0.803 108 L CB 1.238 43.235 42.059 -0.104 0.000 1.174 108 L HN 0.819 nan 8.230 nan 0.000 0.443 109 K N 1.135 121.479 120.400 -0.093 0.000 2.009 109 K HA -0.080 4.212 4.320 -0.047 0.000 0.210 109 K C 0.165 176.727 176.600 -0.064 0.000 1.049 109 K CA 1.603 57.848 56.287 -0.070 0.000 0.929 109 K CB 0.193 32.666 32.500 -0.044 0.000 0.714 109 K HN 0.482 nan 8.250 nan 0.000 0.440 110 K N 0.278 120.646 120.400 -0.053 0.000 2.385 110 K HA 0.306 4.598 4.320 -0.047 0.000 0.248 110 K C -2.678 173.894 176.600 -0.047 0.000 0.955 110 K CA -2.172 54.088 56.287 -0.046 0.000 0.816 110 K CB 1.844 34.327 32.500 -0.029 0.000 1.250 110 K HN -0.073 nan 8.250 nan 0.000 0.434 111 P HA -0.019 nan 4.420 nan 0.000 0.268 111 P C -0.413 176.867 177.300 -0.033 0.000 1.204 111 P CA -0.303 62.765 63.100 -0.052 0.000 0.768 111 P CB 0.822 32.473 31.700 -0.080 0.000 0.842 112 V N 2.624 122.541 119.914 0.005 0.000 2.834 112 V HA 0.493 4.585 4.120 -0.047 0.000 0.301 112 V C 0.046 176.144 176.094 0.008 0.000 1.066 112 V CA -0.499 61.829 62.300 0.047 0.000 1.052 112 V CB 0.960 32.859 31.823 0.128 0.000 1.021 112 V HN 0.774 nan 8.190 nan 0.000 0.480 113 A N 5.923 128.767 122.820 0.040 0.000 2.301 113 A HA 0.683 4.975 4.320 -0.047 0.000 0.298 113 A C -0.472 177.229 177.584 0.195 0.000 1.185 113 A CA -0.473 51.570 52.037 0.010 0.000 0.830 113 A CB 0.082 19.092 19.000 0.016 0.000 1.112 113 A HN 0.666 nan 8.150 nan 0.000 0.508 114 F N 1.623 121.602 119.950 0.048 0.000 2.450 114 F HA 0.519 5.016 4.527 -0.049 0.000 0.339 114 F C 1.317 177.160 175.800 0.072 0.000 1.146 114 F CA 0.009 58.051 58.000 0.069 0.000 1.267 114 F CB 0.895 39.937 39.000 0.070 0.000 1.178 114 F HN 0.791 nan 8.300 nan 0.000 0.585 115 S N -0.281 115.583 115.700 0.272 0.000 2.703 115 S HA 0.292 4.734 4.470 -0.047 0.000 0.273 115 S C -0.050 174.525 174.600 -0.043 0.000 1.178 115 S CA -0.777 57.492 58.200 0.115 0.000 0.838 115 S CB 1.115 64.408 63.200 0.155 0.000 1.178 115 S HN 0.349 nan 8.310 nan 0.000 0.494 116 D N -0.046 120.178 120.400 -0.294 0.000 2.309 116 D HA 0.053 4.665 4.640 -0.047 0.000 0.212 116 D C 0.566 176.491 176.300 -0.624 0.000 0.968 116 D CA 1.455 55.113 54.000 -0.570 0.000 0.882 116 D CB -0.259 39.976 40.800 -0.942 0.000 0.918 116 D HN 0.597 nan 8.370 nan 0.000 0.503 117 Y N -0.766 119.511 120.300 -0.037 0.000 2.445 117 Y HA 0.363 4.904 4.550 -0.015 0.000 0.247 117 Y C 0.700 176.570 175.900 -0.049 0.000 1.129 117 Y CA -0.265 57.794 58.100 -0.068 0.000 1.251 117 Y CB 0.970 39.400 38.460 -0.050 0.000 1.176 117 Y HN -0.202 nan 8.280 nan 0.000 0.522 118 I N 0.495 121.128 120.570 0.105 0.000 2.468 118 I HA 0.376 4.518 4.170 -0.047 0.000 0.285 118 I C -1.297 174.844 176.117 0.040 0.000 1.039 118 I CA -0.506 60.860 61.300 0.110 0.000 1.074 118 I CB 1.698 39.816 38.000 0.198 0.000 1.228 118 I HN 0.069 nan 8.210 nan 0.000 0.436 119 H N 6.983 125.939 119.070 -0.190 0.000 3.112 119 H HA 0.385 4.912 4.556 -0.048 0.000 0.347 119 H C -2.965 172.279 175.328 -0.139 0.000 1.188 119 H CA -0.819 54.982 56.048 -0.412 0.000 1.240 119 H CB 3.128 32.749 29.762 -0.235 0.000 1.920 119 H HN 0.221 nan 8.280 nan 0.000 0.535 120 P HA 0.147 nan 4.420 nan 0.000 0.282 120 P C -0.618 176.736 177.300 0.090 0.000 1.249 120 P CA -0.387 62.678 63.100 -0.058 0.000 0.806 120 P CB 1.888 33.486 31.700 -0.170 0.000 0.984 121 V N 2.987 122.871 119.914 -0.050 0.000 2.904 121 V HA 0.217 4.309 4.120 -0.047 0.000 0.305 121 V C -0.006 175.896 176.094 -0.320 0.000 1.067 121 V CA -0.308 61.669 62.300 -0.538 0.000 1.044 121 V CB 0.962 32.160 31.823 -1.042 0.000 1.050 121 V HN 0.692 nan 8.190 nan 0.000 0.475 122 C N 5.141 124.196 119.300 -0.409 0.000 2.443 122 C HA 0.497 4.929 4.460 -0.047 0.000 0.369 122 C C 0.152 175.089 174.990 -0.089 0.000 1.241 122 C CA -0.884 57.949 59.018 -0.307 0.000 2.413 122 C CB 0.033 27.348 27.740 -0.707 0.000 2.451 122 C HN 0.722 nan 8.230 nan 0.000 0.595 123 L N 3.913 125.186 121.223 0.084 0.000 2.309 123 L HA 0.424 4.736 4.340 -0.047 0.000 0.282 123 L C -1.933 175.153 176.870 0.361 0.000 1.036 123 L CA -1.380 53.587 54.840 0.212 0.000 0.806 123 L CB 1.425 43.576 42.059 0.153 0.000 1.220 123 L HN 0.459 nan 8.230 nan 0.000 0.429 124 P HA 0.108 nan 4.420 nan 0.000 0.275 124 P C -1.399 175.983 177.300 0.135 0.000 1.228 124 P CA -0.460 62.722 63.100 0.136 0.000 0.786 124 P CB 0.765 32.473 31.700 0.013 0.000 0.927 125 D N 0.349 120.721 120.400 -0.047 0.000 2.348 125 D HA 0.156 4.768 4.640 -0.047 0.000 0.249 125 D C 1.425 177.457 176.300 -0.447 0.000 1.110 125 D CA -0.830 53.132 54.000 -0.064 0.000 0.967 125 D CB 0.836 41.601 40.800 -0.057 0.000 1.139 125 D HN 0.290 nan 8.370 nan 0.000 0.466 126 R N -0.035 120.183 120.500 -0.469 0.000 2.127 126 R HA -0.226 4.086 4.340 -0.047 0.000 0.238 126 R C 0.940 176.918 176.300 -0.535 0.000 1.134 126 R CA 1.513 57.090 56.100 -0.872 0.000 0.975 126 R CB -0.021 30.149 30.300 -0.216 0.000 0.865 126 R HN 0.503 nan 8.270 nan 0.000 0.447 127 E N 0.069 120.077 120.200 -0.320 0.000 2.076 127 E HA -0.007 4.315 4.350 -0.047 0.000 0.190 127 E C 0.272 176.702 176.600 -0.284 0.000 0.979 127 E CA 1.052 57.308 56.400 -0.240 0.000 0.807 127 E CB -0.156 29.450 29.700 -0.157 0.000 0.761 127 E HN 0.157 nan 8.360 nan 0.000 0.454 128 T N 1.754 116.095 114.554 -0.355 0.000 2.829 128 T HA 0.147 4.468 4.350 -0.047 0.000 0.293 128 T C 0.888 175.359 174.700 -0.382 0.000 0.970 128 T CA 0.560 62.409 62.100 -0.419 0.000 1.168 128 T CB 0.099 68.540 68.868 -0.712 0.000 0.911 128 T HN 0.221 nan 8.240 nan 0.000 0.535 129 L N 1.277 122.405 121.223 -0.160 0.000 2.299 129 L HA -0.137 4.175 4.340 -0.047 0.000 0.474 129 L C 0.648 177.377 176.870 -0.235 0.000 0.727 129 L CA 0.347 55.142 54.840 -0.075 0.000 2.891 129 L CB -1.015 41.008 42.059 -0.060 0.000 0.888 129 L HN 0.529 nan 8.230 nan 0.000 0.680 130 L N 2.977 124.007 121.223 -0.322 0.000 2.391 130 L HA 0.168 4.480 4.340 -0.047 0.000 0.249 130 L C 0.311 176.918 176.870 -0.439 0.000 1.308 130 L CA 0.656 55.246 54.840 -0.417 0.000 1.209 130 L CB -0.060 41.736 42.059 -0.437 0.000 1.401 130 L HN 0.222 nan 8.230 nan 0.000 0.416 131 Q N 1.289 120.747 119.800 -0.569 0.000 2.375 131 Q HA 0.549 4.861 4.340 -0.047 0.000 0.271 131 Q C -0.312 175.447 176.000 -0.402 0.000 1.074 131 Q CA -0.859 54.585 55.803 -0.598 0.000 0.808 131 Q CB 2.828 30.953 28.738 -1.022 0.000 1.327 131 Q HN 0.504 nan 8.270 nan 0.000 0.441 132 A N 0.610 123.279 122.820 -0.252 0.000 2.546 132 A HA 0.408 4.700 4.320 -0.047 0.000 0.243 132 A C 1.199 178.757 177.584 -0.043 0.000 1.063 132 A CA 1.288 53.242 52.037 -0.139 0.000 0.757 132 A CB -0.604 18.329 19.000 -0.112 0.000 0.991 132 A HN 1.056 nan 8.150 nan 0.000 0.503 133 G N 0.843 109.651 108.800 0.013 0.000 2.317 133 G HA2 -0.236 3.695 3.960 -0.047 0.000 0.227 133 G HA3 -0.236 3.695 3.960 -0.047 0.000 0.227 133 G C 0.157 175.184 174.900 0.211 0.000 1.042 133 G CA 0.326 45.487 45.100 0.102 0.000 0.623 133 G HN 0.809 nan 8.290 nan 0.000 0.509 134 Y N 2.238 122.500 120.300 -0.063 0.000 2.511 134 Y HA 0.514 5.036 4.550 -0.047 0.000 0.332 134 Y C 1.226 177.108 175.900 -0.030 0.000 1.177 134 Y CA -0.368 57.699 58.100 -0.055 0.000 1.422 134 Y CB 0.514 38.928 38.460 -0.077 0.000 1.271 134 Y HN 0.196 nan 8.280 nan 0.000 0.550 135 K N 1.562 122.007 120.400 0.075 0.000 2.110 135 K HA 0.660 4.952 4.320 -0.047 0.000 0.263 135 K C 0.369 176.968 176.600 -0.000 0.000 0.975 135 K CA -0.536 55.777 56.287 0.044 0.000 0.895 135 K CB 1.345 33.849 32.500 0.006 0.000 1.060 135 K HN 0.847 nan 8.250 nan 0.000 0.448 136 G N 0.809 109.538 108.800 -0.118 0.000 3.013 136 G HA2 0.531 4.463 3.960 -0.047 0.000 0.278 136 G HA3 0.531 4.463 3.960 -0.047 0.000 0.278 136 G C -1.381 173.164 174.900 -0.592 0.000 1.353 136 G CA -0.648 44.059 45.100 -0.655 0.000 1.043 136 G HN 0.502 nan 8.290 nan 0.000 0.523 137 R N -0.855 119.285 120.500 -0.600 0.000 2.534 137 R HA 0.608 4.920 4.340 -0.047 0.000 0.301 137 R C -1.610 174.552 176.300 -0.229 0.000 0.961 137 R CA -0.564 55.388 56.100 -0.247 0.000 0.871 137 R CB 2.083 32.361 30.300 -0.036 0.000 1.170 137 R HN 0.514 nan 8.270 nan 0.000 0.446 138 V N 3.505 123.380 119.914 -0.064 0.000 2.769 138 V HA 0.732 4.824 4.120 -0.047 0.000 0.312 138 V C -1.049 175.061 176.094 0.025 0.000 1.061 138 V CA -0.150 62.185 62.300 0.059 0.000 0.931 138 V CB 2.252 34.217 31.823 0.236 0.000 1.010 138 V HN 1.011 nan 8.190 nan 0.000 0.433 139 T N 2.416 116.978 114.554 0.013 0.000 2.900 139 T HA 0.980 5.302 4.350 -0.047 0.000 0.295 139 T C -0.148 174.467 174.700 -0.142 0.000 1.044 139 T CA -0.222 61.818 62.100 -0.100 0.000 0.995 139 T CB 1.579 70.348 68.868 -0.165 0.000 1.072 139 T HN 1.723 nan 8.240 nan 0.000 0.473 140 G N -0.096 108.541 108.800 -0.271 0.000 2.356 140 G HA2 0.417 4.349 3.960 -0.047 0.000 0.294 140 G HA3 0.417 4.349 3.960 -0.047 0.000 0.294 140 G C -1.449 173.273 174.900 -0.297 0.000 1.423 140 G CA -0.888 44.044 45.100 -0.281 0.000 0.806 140 G HN 0.669 nan 8.290 nan 0.000 0.527 141 W N 1.324 122.648 121.300 0.041 0.000 2.937 141 W HA 0.436 5.070 4.660 -0.045 0.000 0.435 141 W C 0.847 177.389 176.519 0.039 0.000 0.912 141 W CA -0.205 57.156 57.345 0.027 0.000 2.209 141 W CB 0.851 30.326 29.460 0.026 0.000 1.144 141 W HN 0.783 nan 8.180 nan 0.000 0.762 142 G N 1.169 110.090 108.800 0.201 0.000 2.525 142 G HA2 0.119 4.051 3.960 -0.047 0.000 0.287 142 G HA3 0.119 4.051 3.960 -0.047 0.000 0.287 142 G C 0.261 175.229 174.900 0.113 0.000 1.350 142 G CA -0.634 44.558 45.100 0.153 0.000 1.039 142 G HN -0.115 nan 8.290 nan 0.000 0.513 143 N N -0.471 118.285 118.700 0.093 0.000 2.345 143 N HA -0.020 4.692 4.740 -0.047 0.000 0.243 143 N C 1.331 176.880 175.510 0.063 0.000 1.246 143 N CA -0.047 53.047 53.050 0.073 0.000 0.863 143 N CB 1.069 39.594 38.487 0.064 0.000 1.096 143 N HN 0.314 nan 8.380 nan 0.000 0.446 144 L N 0.219 121.475 121.223 0.054 0.000 2.492 144 L HA 0.036 4.348 4.340 -0.047 0.000 0.223 144 L C 0.648 177.543 176.870 0.041 0.000 1.132 144 L CA 0.801 55.667 54.840 0.044 0.000 0.850 144 L CB -0.316 41.766 42.059 0.038 0.000 0.966 144 L HN 0.605 nan 8.230 nan 0.000 0.454 145 K N -1.895 118.530 120.400 0.042 0.000 2.680 145 K HA 0.349 4.641 4.320 -0.047 0.000 0.295 145 K C -1.017 175.606 176.600 0.039 0.000 1.052 145 K CA -0.956 55.354 56.287 0.038 0.000 0.863 145 K CB 1.231 33.749 32.500 0.031 0.000 1.549 145 K HN -0.252 nan 8.250 nan 0.000 0.391 152 P HA 0.455 nan 4.420 nan 0.000 0.282 152 P C 0.594 177.937 177.300 0.072 0.000 1.259 152 P CA 0.129 63.270 63.100 0.070 0.000 0.826 152 P CB 1.986 33.728 31.700 0.071 0.000 1.064 153 S N 0.441 116.165 115.700 0.040 0.000 2.387 153 S HA 0.036 4.478 4.470 -0.047 0.000 0.226 153 S C 0.906 175.518 174.600 0.019 0.000 1.026 153 S CA 0.959 59.175 58.200 0.027 0.000 0.972 153 S CB -0.458 62.749 63.200 0.013 0.000 0.814 153 S HN 0.463 nan 8.310 nan 0.000 0.477 154 V N -1.277 118.626 119.914 -0.017 0.000 3.158 154 V HA 0.662 4.753 4.120 -0.047 0.000 0.311 154 V C -0.295 175.735 176.094 -0.108 0.000 1.181 154 V CA -1.528 60.694 62.300 -0.130 0.000 1.054 154 V CB 0.961 32.488 31.823 -0.492 0.000 1.085 154 V HN 0.182 nan 8.190 nan 0.000 0.446 155 L N 2.575 123.655 121.223 -0.238 0.000 2.653 155 L HA 0.161 4.473 4.340 -0.047 0.000 0.288 155 L C 0.239 176.922 176.870 -0.311 0.000 1.243 155 L CA 1.381 55.897 54.840 -0.539 0.000 0.906 155 L CB -0.283 41.462 42.059 -0.523 0.000 1.154 155 L HN 0.844 nan 8.230 nan 0.000 0.498 156 Q N 4.163 123.786 119.800 -0.295 0.000 2.301 156 Q HA 0.731 5.043 4.340 -0.047 0.000 0.267 156 Q C -0.918 174.998 176.000 -0.140 0.000 1.035 156 Q CA -0.662 55.052 55.803 -0.149 0.000 0.856 156 Q CB 2.274 30.962 28.738 -0.082 0.000 1.337 156 Q HN 0.559 nan 8.270 nan 0.000 0.450 157 V N -1.912 117.955 119.914 -0.078 0.000 2.925 157 V HA 0.898 4.990 4.120 -0.047 0.000 0.311 157 V C -0.782 175.305 176.094 -0.012 0.000 1.104 157 V CA -0.860 61.404 62.300 -0.061 0.000 0.954 157 V CB 2.068 33.849 31.823 -0.069 0.000 1.022 157 V HN 0.472 nan 8.190 nan 0.000 0.427 158 V N 2.669 122.589 119.914 0.010 0.000 2.851 158 V HA 0.612 4.704 4.120 -0.047 0.000 0.307 158 V C -1.386 174.737 176.094 0.048 0.000 1.129 158 V CA -0.408 61.922 62.300 0.050 0.000 0.932 158 V CB 2.441 34.312 31.823 0.080 0.000 1.024 158 V HN 1.076 nan 8.190 nan 0.000 0.426 159 N N 6.008 124.751 118.700 0.071 0.000 2.438 159 N HA 0.733 5.445 4.740 -0.047 0.000 0.282 159 N C -1.132 174.423 175.510 0.075 0.000 1.037 159 N CA -0.120 52.960 53.050 0.051 0.000 0.942 159 N CB 1.630 40.160 38.487 0.071 0.000 1.136 159 N HN 0.593 nan 8.380 nan 0.000 0.481 160 L N 2.602 123.829 121.223 0.005 0.000 2.455 160 L HA 0.544 4.856 4.340 -0.047 0.000 0.264 160 L C -2.488 174.352 176.870 -0.049 0.000 0.968 160 L CA -1.873 52.926 54.840 -0.068 0.000 0.827 160 L CB 3.183 45.272 42.059 0.049 0.000 1.317 160 L HN 0.275 nan 8.230 nan 0.000 0.407 161 P HA 0.291 nan 4.420 nan 0.000 0.284 161 P C -0.420 176.850 177.300 -0.051 0.000 1.253 161 P CA -0.312 62.727 63.100 -0.101 0.000 0.800 161 P CB 1.298 32.884 31.700 -0.190 0.000 0.961 162 I N 2.197 122.765 120.570 -0.002 0.000 2.692 162 I HA 0.038 4.179 4.170 -0.047 0.000 0.284 162 I C 0.580 176.620 176.117 -0.129 0.000 1.159 162 I CA 0.113 61.361 61.300 -0.086 0.000 1.423 162 I CB 0.515 38.414 38.000 -0.168 0.000 1.380 162 I HN 0.062 nan 8.210 nan 0.000 0.580 163 V N 5.634 125.437 119.914 -0.186 0.000 2.581 163 V HA 0.194 4.286 4.120 -0.047 0.000 0.303 163 V C -0.162 175.805 176.094 -0.212 0.000 1.041 163 V CA -0.899 61.246 62.300 -0.259 0.000 0.907 163 V CB 1.759 33.268 31.823 -0.524 0.000 0.994 163 V HN 0.650 nan 8.190 nan 0.000 0.442 164 E N 2.203 122.299 120.200 -0.174 0.000 2.502 164 E HA 0.022 4.344 4.350 -0.047 0.000 0.261 164 E C 1.084 177.617 176.600 -0.111 0.000 0.974 164 E CA 0.202 56.530 56.400 -0.120 0.000 0.936 164 E CB 0.370 30.018 29.700 -0.088 0.000 0.926 164 E HN 0.519 nan 8.360 nan 0.000 0.459 165 R N 4.150 124.614 120.500 -0.061 0.000 2.091 165 R HA -0.112 4.200 4.340 -0.047 0.000 0.238 165 R C -0.843 175.456 176.300 -0.001 0.000 1.136 165 R CA 1.344 57.435 56.100 -0.015 0.000 0.959 165 R CB -0.792 29.519 30.300 0.018 0.000 0.856 165 R HN 0.453 nan 8.270 nan 0.000 0.437 166 P HA -0.112 nan 4.420 nan 0.000 0.218 166 P C 1.139 178.442 177.300 0.006 0.000 1.148 166 P CA 0.987 64.093 63.100 0.009 0.000 0.822 166 P CB 0.076 31.778 31.700 0.003 0.000 0.784 167 V N -0.928 118.961 119.914 -0.042 0.000 2.488 167 V HA -0.212 3.880 4.120 -0.047 0.000 0.246 167 V C 2.546 178.601 176.094 -0.066 0.000 1.046 167 V CA 1.616 63.880 62.300 -0.059 0.000 1.053 167 V CB -1.416 30.327 31.823 -0.135 0.000 0.679 167 V HN 0.187 nan 8.190 nan 0.000 0.458 168 c N 0.084 118.617 118.600 -0.112 0.000 2.413 168 c HA -0.197 4.345 4.570 -0.047 0.000 0.277 168 c C 2.777 177.009 174.090 0.236 0.000 1.228 168 c CA 1.150 57.475 56.329 -0.006 0.000 1.731 168 c CB -0.984 41.514 42.510 -0.021 0.000 2.042 168 c HN 0.524 nan 8.230 nan 0.000 0.468 169 K N 0.519 121.022 120.400 0.173 0.000 2.032 169 K HA -0.171 4.121 4.320 -0.047 0.000 0.209 169 K C 1.371 178.061 176.600 0.150 0.000 1.048 169 K CA 1.770 58.156 56.287 0.166 0.000 0.927 169 K CB -0.365 32.199 32.500 0.106 0.000 0.712 169 K HN 0.455 nan 8.250 nan 0.000 0.441 170 D N -0.046 120.428 120.400 0.123 0.000 2.371 170 D HA -0.068 4.544 4.640 -0.047 0.000 0.221 170 D C 1.576 177.966 176.300 0.150 0.000 0.986 170 D CA 0.763 54.831 54.000 0.113 0.000 0.899 170 D CB 0.094 40.946 40.800 0.088 0.000 0.902 170 D HN 0.189 nan 8.370 nan 0.000 0.530 171 S N -1.617 114.213 115.700 0.217 0.000 2.575 171 S HA 0.088 4.530 4.470 -0.047 0.000 0.215 171 S C 0.798 175.543 174.600 0.242 0.000 0.966 171 S CA -0.191 58.168 58.200 0.264 0.000 0.911 171 S CB 0.522 63.984 63.200 0.437 0.000 0.780 171 S HN 0.057 nan 8.310 nan 0.000 0.514 172 T N 0.042 114.726 114.554 0.217 0.000 2.868 172 T HA 0.469 4.791 4.350 -0.047 0.000 0.306 172 T C -0.070 174.695 174.700 0.110 0.000 1.224 172 T CA -0.788 61.425 62.100 0.188 0.000 1.012 172 T CB 1.577 70.604 68.868 0.265 0.000 1.221 172 T HN 0.141 nan 8.240 nan 0.000 0.499 173 R N 1.486 122.025 120.500 0.065 0.000 2.276 173 R HA 0.253 4.565 4.340 -0.047 0.000 0.196 173 R C 0.733 177.019 176.300 -0.024 0.000 0.961 173 R CA 0.053 56.164 56.100 0.018 0.000 1.024 173 R CB 0.063 30.363 30.300 -0.000 0.000 0.940 173 R HN 0.462 nan 8.270 nan 0.000 0.480 174 I N 1.654 122.194 120.570 -0.049 0.000 2.696 174 I HA 0.015 4.157 4.170 -0.047 0.000 0.284 174 I C 0.820 176.883 176.117 -0.089 0.000 1.129 174 I CA -0.206 61.003 61.300 -0.151 0.000 1.410 174 I CB 0.486 38.263 38.000 -0.371 0.000 1.399 174 I HN 0.022 nan 8.210 nan 0.000 0.579 175 R N 5.513 125.945 120.500 -0.113 0.000 2.291 175 R HA 0.239 4.551 4.340 -0.047 0.000 0.333 175 R C -0.685 175.595 176.300 -0.033 0.000 1.082 175 R CA -0.571 55.493 56.100 -0.060 0.000 0.948 175 R CB 0.193 30.450 30.300 -0.073 0.000 1.009 175 R HN 0.338 nan 8.270 nan 0.000 0.460 176 I N 4.449 125.038 120.570 0.033 0.000 2.474 176 I HA 0.082 4.224 4.170 -0.047 0.000 0.287 176 I C 1.129 177.302 176.117 0.094 0.000 1.048 176 I CA 0.042 61.402 61.300 0.099 0.000 1.383 176 I CB 1.000 39.112 38.000 0.187 0.000 1.412 176 I HN 0.679 nan 8.210 nan 0.000 0.531 177 T N 0.766 115.384 114.554 0.107 0.000 2.937 177 T HA 0.349 4.671 4.350 -0.047 0.000 0.283 177 T C 0.615 175.380 174.700 0.108 0.000 1.012 177 T CA -0.660 61.486 62.100 0.077 0.000 0.997 177 T CB 1.540 70.432 68.868 0.041 0.000 1.136 177 T HN 0.424 nan 8.240 nan 0.000 0.551 178 D N 0.363 120.804 120.400 0.068 0.000 2.378 178 D HA -0.000 4.612 4.640 -0.047 0.000 0.222 178 D C 0.969 177.307 176.300 0.064 0.000 0.980 178 D CA 0.530 54.570 54.000 0.067 0.000 0.907 178 D CB -0.145 40.662 40.800 0.012 0.000 0.899 178 D HN 0.450 nan 8.370 nan 0.000 0.527 179 N N 0.014 118.755 118.700 0.069 0.000 2.314 179 N HA 0.090 4.802 4.740 -0.047 0.000 0.200 179 N C 0.112 175.748 175.510 0.211 0.000 1.135 179 N CA 0.223 53.322 53.050 0.082 0.000 0.835 179 N CB 0.433 38.929 38.487 0.015 0.000 0.989 179 N HN 0.301 nan 8.380 nan 0.000 0.478 180 M N -0.080 119.676 119.600 0.261 0.000 2.593 180 M HA 0.509 4.961 4.480 -0.047 0.000 0.290 180 M C -1.048 175.455 176.300 0.338 0.000 1.244 180 M CA -1.119 54.342 55.300 0.269 0.000 0.857 180 M CB 2.426 35.208 32.600 0.304 0.000 1.738 180 M HN -0.083 nan 8.290 nan 0.000 0.461 181 F N -0.202 119.820 119.950 0.120 0.000 2.629 181 F HA 0.930 5.428 4.527 -0.047 0.000 0.316 181 F C -0.886 174.798 175.800 -0.194 0.000 1.081 181 F CA -1.409 56.566 58.000 -0.043 0.000 0.954 181 F CB 0.922 39.822 39.000 -0.166 0.000 1.337 181 F HN 0.892 nan 8.300 nan 0.000 0.474 182 c N 1.504 119.973 118.600 -0.218 0.000 2.667 182 c HA 1.024 5.565 4.570 -0.047 0.000 0.323 182 c C -0.526 173.418 174.090 -0.244 0.000 1.214 182 c CA -0.131 55.848 56.329 -0.582 0.000 1.721 182 c CB 0.763 42.520 42.510 -1.254 0.000 2.275 182 c HN 1.519 nan 8.230 nan 0.000 0.491 183 A N 1.329 124.067 122.820 -0.136 0.000 2.488 183 A HA 0.722 5.014 4.320 -0.047 0.000 0.298 183 A C -1.407 176.244 177.584 0.111 0.000 1.044 183 A CA -0.464 51.549 52.037 -0.041 0.000 0.693 183 A CB 0.570 19.499 19.000 -0.119 0.000 1.272 183 A HN 0.897 nan 8.150 nan 0.000 0.402 184 Y N 1.428 121.835 120.300 0.179 0.000 2.379 184 Y HA 0.173 4.695 4.550 -0.048 0.000 0.337 184 Y C 1.651 177.663 175.900 0.186 0.000 1.238 184 Y CA 0.310 58.505 58.100 0.157 0.000 1.405 184 Y CB 0.892 39.403 38.460 0.085 0.000 1.310 184 Y HN 0.716 nan 8.280 nan 0.000 0.569 185 K N 1.435 122.052 120.400 0.360 0.000 2.432 185 K HA -0.019 4.273 4.320 -0.047 0.000 0.196 185 K C -0.055 176.638 176.600 0.156 0.000 1.038 185 K CA 0.235 56.679 56.287 0.262 0.000 0.986 185 K CB -0.171 32.474 32.500 0.242 0.000 0.782 185 K HN 0.637 nan 8.250 nan 0.000 0.485 186 K N 1.566 121.757 120.400 -0.348 0.000 2.675 186 K HA -0.286 4.006 4.320 -0.047 0.000 0.459 186 K C 0.152 176.496 176.600 -0.427 0.000 2.260 186 K CA 1.171 57.124 56.287 -0.557 0.000 1.686 186 K CB -0.321 31.495 32.500 -1.140 0.000 0.853 186 K HN 0.398 nan 8.250 nan 0.000 0.379 187 R N -0.099 120.303 120.500 -0.163 0.000 3.176 187 R HA 0.821 5.133 4.340 -0.047 0.000 0.247 187 R C -0.235 176.189 176.300 0.206 0.000 1.382 187 R CA -0.845 55.316 56.100 0.102 0.000 1.040 187 R CB 1.382 31.712 30.300 0.049 0.000 1.426 187 R HN 1.064 nan 8.270 nan 0.000 0.485 188 G N 0.004 108.907 108.800 0.172 0.000 2.375 188 G HA2 0.291 4.223 3.960 -0.047 0.000 0.663 188 G HA3 0.291 4.223 3.960 -0.047 0.000 0.663 188 G C -2.031 172.956 174.900 0.145 0.000 1.391 188 G CA -0.114 45.077 45.100 0.151 0.000 0.949 188 G HN 0.787 nan 8.290 nan 0.000 0.646 189 D N -1.021 119.451 120.400 0.120 0.000 2.742 189 D HA 0.708 5.319 4.640 -0.047 0.000 0.262 189 D C 0.290 176.659 176.300 0.115 0.000 1.240 189 D CA 0.665 54.738 54.000 0.121 0.000 0.752 189 D CB 1.339 42.188 40.800 0.082 0.000 1.290 189 D HN 1.367 nan 8.370 nan 0.000 0.420 190 A N 0.170 123.065 122.820 0.126 0.000 2.313 190 A HA 0.663 4.955 4.320 -0.047 0.000 0.261 190 A C 0.153 177.781 177.584 0.074 0.000 1.090 190 A CA -0.064 52.035 52.037 0.103 0.000 0.807 190 A CB 0.526 19.584 19.000 0.096 0.000 1.055 190 A HN 0.674 nan 8.150 nan 0.000 0.492 191 c N -0.766 117.881 118.600 0.078 0.000 3.316 191 c HA 0.486 5.028 4.570 -0.047 0.000 0.360 191 c C -0.112 174.032 174.090 0.091 0.000 1.560 191 c CA -0.568 55.806 56.329 0.076 0.000 1.229 191 c CB 0.841 43.392 42.510 0.069 0.000 1.823 191 c HN 0.971 nan 8.230 nan 0.000 0.440 192 E N 0.134 120.387 120.200 0.088 0.000 2.652 192 E HA 0.309 4.630 4.350 -0.047 0.000 0.255 192 E C 1.028 177.693 176.600 0.109 0.000 0.952 192 E CA 1.682 58.141 56.400 0.098 0.000 0.947 192 E CB 0.134 29.882 29.700 0.081 0.000 0.912 192 E HN 1.294 nan 8.360 nan 0.000 0.489 193 G N 4.471 113.347 108.800 0.127 0.000 2.213 193 G HA2 -0.229 3.703 3.960 -0.047 0.000 0.236 193 G HA3 -0.229 3.703 3.960 -0.047 0.000 0.236 193 G C 0.642 175.642 174.900 0.167 0.000 0.991 193 G CA 0.244 45.430 45.100 0.143 0.000 0.629 193 G HN 0.620 nan 8.290 nan 0.000 0.517 194 D N 0.925 121.413 120.400 0.148 0.000 2.305 194 D HA 0.176 4.788 4.640 -0.047 0.000 0.206 194 D C 1.534 177.921 176.300 0.144 0.000 0.974 194 D CA 0.804 54.889 54.000 0.141 0.000 0.871 194 D CB -0.033 40.836 40.800 0.115 0.000 0.947 194 D HN 0.362 nan 8.370 nan 0.000 0.516 195 S N -0.540 115.252 115.700 0.153 0.000 2.571 195 S HA 0.214 4.656 4.470 -0.047 0.000 0.298 195 S C 1.594 176.247 174.600 0.088 0.000 1.280 195 S CA 0.994 59.288 58.200 0.157 0.000 1.052 195 S CB 0.654 63.997 63.200 0.238 0.000 0.799 195 S HN 0.499 nan 8.310 nan 0.000 0.501 196 G N 2.099 110.939 108.800 0.067 0.000 2.284 196 G HA2 -0.216 3.715 3.960 -0.047 0.000 0.247 196 G HA3 -0.216 3.715 3.960 -0.047 0.000 0.247 196 G C 0.475 175.458 174.900 0.138 0.000 1.012 196 G CA 0.152 45.289 45.100 0.062 0.000 0.618 196 G HN 1.173 nan 8.290 nan 0.000 0.521 197 G N 1.016 109.913 108.800 0.161 0.000 2.634 197 G HA2 0.557 4.489 3.960 -0.047 0.000 0.255 197 G HA3 0.557 4.489 3.960 -0.047 0.000 0.255 197 G C -2.024 173.010 174.900 0.224 0.000 1.205 197 G CA -0.101 45.109 45.100 0.183 0.000 0.884 197 G HN 0.397 nan 8.290 nan 0.000 0.549 198 P HA 0.286 nan 4.420 nan 0.000 0.288 198 P C -1.311 176.171 177.300 0.302 0.000 1.267 198 P CA -0.600 62.656 63.100 0.261 0.000 0.815 198 P CB 1.426 33.263 31.700 0.229 0.000 0.989 199 F N 4.809 124.871 119.950 0.186 0.000 2.361 199 F HA 0.393 4.893 4.527 -0.046 0.000 0.364 199 F C -0.452 175.432 175.800 0.140 0.000 1.120 199 F CA -0.538 57.534 58.000 0.121 0.000 1.102 199 F CB 0.549 39.542 39.000 -0.011 0.000 1.183 199 F HN 0.158 nan 8.300 nan 0.000 0.476 200 V N 4.337 124.181 119.914 -0.117 0.000 2.919 200 V HA 0.703 4.795 4.120 -0.047 0.000 0.316 200 V C -0.608 175.520 176.094 0.056 0.000 1.077 200 V CA -1.025 61.325 62.300 0.084 0.000 0.977 200 V CB 2.065 34.019 31.823 0.218 0.000 1.039 200 V HN 0.825 nan 8.190 nan 0.000 0.441 201 M N 2.153 121.857 119.600 0.172 0.000 2.518 201 M HA 0.532 4.984 4.480 -0.047 0.000 0.300 201 M C -0.843 175.365 176.300 -0.154 0.000 1.175 201 M CA -0.556 54.762 55.300 0.030 0.000 0.890 201 M CB 2.755 35.365 32.600 0.018 0.000 1.710 201 M HN 0.782 nan 8.290 nan 0.000 0.453 202 K N 1.240 121.288 120.400 -0.586 0.000 2.253 202 K HA 0.352 4.644 4.320 -0.047 0.000 0.277 202 K C 0.234 176.591 176.600 -0.405 0.000 1.053 202 K CA -0.141 55.594 56.287 -0.920 0.000 0.892 202 K CB 1.456 33.020 32.500 -1.559 0.000 1.102 202 K HN 0.751 nan 8.250 nan 0.000 0.469 203 S N 3.829 119.419 115.700 -0.182 0.000 2.159 203 S HA -0.185 4.257 4.470 -0.047 0.000 0.163 203 S C 0.826 175.344 174.600 -0.137 0.000 1.394 203 S CA 1.359 59.503 58.200 -0.093 0.000 2.434 203 S CB -0.397 62.837 63.200 0.057 0.000 0.341 203 S HN 1.033 nan 8.310 nan 0.000 0.348 204 N N 1.024 119.720 118.700 -0.007 0.000 2.231 204 N HA -0.363 4.349 4.740 -0.047 0.000 0.232 204 N C -0.304 175.200 175.510 -0.011 0.000 1.357 204 N CA 1.037 54.092 53.050 0.008 0.000 0.795 204 N CB -1.509 37.007 38.487 0.049 0.000 1.266 204 N HN 0.634 nan 8.380 nan 0.000 0.616 205 N N -1.135 117.534 118.700 -0.052 0.000 2.714 205 N HA -0.172 4.540 4.740 -0.047 0.000 0.250 205 N C -0.796 174.643 175.510 -0.118 0.000 1.117 205 N CA 1.358 54.347 53.050 -0.102 0.000 0.719 205 N CB -0.875 37.578 38.487 -0.058 0.000 1.081 205 N HN 0.655 nan 8.380 nan 0.000 0.557 206 R N -0.867 119.572 120.500 -0.101 0.000 2.668 206 R HA 0.371 4.683 4.340 -0.047 0.000 0.279 206 R C -0.227 175.914 176.300 -0.264 0.000 0.976 206 R CA -0.567 55.449 56.100 -0.140 0.000 0.978 206 R CB 0.764 30.947 30.300 -0.195 0.000 1.133 206 R HN 0.037 nan 8.270 nan 0.000 0.484 207 W N 1.699 122.857 121.300 -0.237 0.000 2.316 207 W HA 0.241 4.877 4.660 -0.040 0.000 0.311 207 W C -0.429 175.763 176.519 -0.545 0.000 1.217 207 W CA 0.104 57.279 57.345 -0.284 0.000 1.199 207 W CB 0.450 29.718 29.460 -0.319 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.367 121.650 120.300 -0.029 0.000 2.393 208 Y HA 0.205 4.728 4.550 -0.046 0.000 0.341 208 Y C 0.223 176.106 175.900 -0.028 0.000 0.988 208 Y CA -1.280 56.784 58.100 -0.059 0.000 1.078 208 Y CB 1.758 40.192 38.460 -0.042 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.530 123.390 119.800 0.100 0.000 2.389 209 Q HA 0.188 4.500 4.340 -0.047 0.000 0.244 209 Q C 0.014 176.158 176.000 0.241 0.000 1.056 209 Q CA -0.343 55.540 55.803 0.134 0.000 0.908 209 Q CB 0.535 29.318 28.738 0.075 0.000 1.273 209 Q HN 0.743 nan 8.270 nan 0.000 0.471 210 M N 1.880 121.663 119.600 0.305 0.000 2.476 210 M HA 0.278 4.730 4.480 -0.047 0.000 0.262 210 M C 0.736 177.284 176.300 0.413 0.000 1.111 210 M CA 0.494 55.963 55.300 0.282 0.000 1.127 210 M CB 0.057 32.761 32.600 0.175 0.000 1.376 210 M HN 0.556 nan 8.290 nan 0.000 0.465 211 G N 0.442 109.549 108.800 0.512 0.000 2.694 211 G HA2 0.734 4.666 3.960 -0.047 0.000 0.290 211 G HA3 0.734 4.666 3.960 -0.047 0.000 0.290 211 G C -1.463 173.661 174.900 0.373 0.000 1.386 211 G CA -0.609 44.750 45.100 0.431 0.000 0.872 211 G HN 0.136 nan 8.290 nan 0.000 0.475 212 I N 0.603 121.350 120.570 0.294 0.000 2.436 212 I HA 0.262 4.404 4.170 -0.047 0.000 0.289 212 I C 0.026 176.277 176.117 0.224 0.000 1.010 212 I CA -1.072 60.387 61.300 0.265 0.000 1.098 212 I CB 2.336 40.453 38.000 0.196 0.000 1.266 212 I HN 0.135 nan 8.210 nan 0.000 0.434 213 V N 4.937 124.987 119.914 0.226 0.000 2.509 213 V HA -0.047 4.045 4.120 -0.047 0.000 0.297 213 V C 0.910 177.016 176.094 0.020 0.000 1.014 213 V CA 0.843 63.150 62.300 0.012 0.000 1.127 213 V CB 0.718 32.603 31.823 0.104 0.000 0.925 213 V HN 0.996 nan 8.190 nan 0.000 0.480 214 S N 5.102 120.728 115.700 -0.124 0.000 3.148 214 S HA 0.306 4.748 4.470 -0.047 0.000 0.246 214 S C -0.092 174.649 174.600 0.235 0.000 1.041 214 S CA -0.030 58.275 58.200 0.176 0.000 0.813 214 S CB 0.589 63.889 63.200 0.166 0.000 0.813 214 S HN 0.882 nan 8.310 nan 0.000 0.546 215 W N -0.024 121.231 121.300 -0.075 0.000 3.059 215 W HA 0.644 5.276 4.660 -0.047 0.000 0.329 215 W C -0.686 175.842 176.519 0.016 0.000 1.246 215 W CA -0.675 56.628 57.345 -0.070 0.000 1.190 215 W CB 0.379 29.767 29.460 -0.119 0.000 1.423 215 W HN 0.439 nan 8.180 nan 0.000 0.571 216 G N 0.653 109.639 108.800 0.310 0.000 2.646 216 G HA2 0.535 4.467 3.960 -0.047 0.000 0.291 216 G HA3 0.535 4.467 3.960 -0.047 0.000 0.291 216 G C -1.848 173.237 174.900 0.309 0.000 1.445 216 G CA -0.883 44.354 45.100 0.228 0.000 0.814 216 G HN 0.493 nan 8.290 nan 0.000 0.495 220 c N 0.407 119.033 118.600 0.044 0.000 3.074 220 c HA 0.781 5.323 4.570 -0.047 0.000 0.224 220 c C 0.299 174.407 174.090 0.030 0.000 1.988 220 c CA -0.560 55.794 56.329 0.041 0.000 1.470 220 c CB -1.466 41.072 42.510 0.048 0.000 2.762 220 c HN 0.612 nan 8.230 nan 0.000 0.502 221 R N 0.042 120.531 120.500 -0.019 0.000 2.833 221 R HA 0.189 4.501 4.340 -0.047 0.000 0.259 221 R C -2.062 174.197 176.300 -0.068 0.000 1.047 221 R CA -0.706 55.378 56.100 -0.027 0.000 0.916 221 R CB 0.786 31.079 30.300 -0.011 0.000 1.259 221 R HN 0.130 nan 8.270 nan 0.000 0.482 222 D N 0.296 120.667 120.400 -0.049 0.000 2.443 222 D HA 0.270 4.882 4.640 -0.047 0.000 0.239 222 D C 1.296 177.539 176.300 -0.095 0.000 1.136 222 D CA 2.156 56.117 54.000 -0.065 0.000 0.879 222 D CB 0.818 41.603 40.800 -0.024 0.000 1.195 222 D HN 0.715 nan 8.370 nan 0.000 0.443 223 G N 1.571 110.280 108.800 -0.152 0.000 2.196 223 G HA2 -0.318 3.614 3.960 -0.047 0.000 0.268 223 G HA3 -0.318 3.614 3.960 -0.047 0.000 0.268 223 G C 0.288 175.036 174.900 -0.252 0.000 0.975 223 G CA 0.580 45.592 45.100 -0.146 0.000 0.648 223 G HN 0.483 nan 8.290 nan 0.000 0.538 224 K N -1.050 119.124 120.400 -0.377 0.000 2.238 224 K HA 0.737 5.029 4.320 -0.047 0.000 0.239 224 K C -0.936 175.291 176.600 -0.622 0.000 0.987 224 K CA -0.798 55.317 56.287 -0.286 0.000 0.857 224 K CB 1.584 34.052 32.500 -0.053 0.000 1.154 224 K HN 0.154 nan 8.250 nan 0.000 0.439 225 Y N -1.258 119.043 120.300 0.002 0.000 2.581 225 Y HA 0.390 4.912 4.550 -0.047 0.000 0.345 225 Y C 0.488 176.240 175.900 -0.246 0.000 1.036 225 Y CA -1.070 56.947 58.100 -0.138 0.000 1.042 225 Y CB 2.074 40.368 38.460 -0.276 0.000 1.289 225 Y HN 0.714 nan 8.280 nan 0.000 0.471 226 G N 0.864 109.617 108.800 -0.078 0.000 2.420 226 G HA2 0.507 4.439 3.960 -0.047 0.000 0.284 226 G HA3 0.507 4.439 3.960 -0.047 0.000 0.284 226 G C -1.572 172.945 174.900 -0.638 0.000 1.177 226 G CA -0.205 44.737 45.100 -0.263 0.000 0.841 226 G HN 0.332 nan 8.290 nan 0.000 0.527 227 F N 0.086 119.497 119.950 -0.898 0.000 2.469 227 F HA 0.550 5.048 4.527 -0.047 0.000 0.332 227 F C -0.569 174.599 175.800 -1.053 0.000 1.103 227 F CA -0.399 57.013 58.000 -0.980 0.000 0.979 227 F CB 2.206 40.204 39.000 -1.669 0.000 1.137 227 F HN 0.313 nan 8.300 nan 0.000 0.463 228 Y N 0.231 120.187 120.300 -0.573 0.000 2.391 228 Y HA 0.368 4.889 4.550 -0.048 0.000 0.341 228 Y C 0.138 175.779 175.900 -0.432 0.000 0.965 228 Y CA -1.354 56.371 58.100 -0.625 0.000 1.067 228 Y CB 1.776 39.478 38.460 -1.264 0.000 1.199 228 Y HN 0.435 nan 8.280 nan 0.000 0.450 229 T N 2.941 117.491 114.554 -0.007 0.000 2.902 229 T HA -0.066 4.256 4.350 -0.047 0.000 0.301 229 T C -0.172 174.657 174.700 0.214 0.000 1.012 229 T CA 0.067 62.237 62.100 0.117 0.000 1.151 229 T CB -0.147 68.812 68.868 0.151 0.000 0.946 229 T HN 0.461 nan 8.240 nan 0.000 0.542 230 H N 4.305 123.496 119.070 0.202 0.000 3.067 230 H HA 0.204 4.732 4.556 -0.047 0.000 0.265 230 H C 0.897 176.382 175.328 0.261 0.000 1.234 230 H CA -0.757 55.497 56.048 0.344 0.000 1.452 230 H CB -0.127 29.829 29.762 0.323 0.000 1.527 230 H HN 0.383 nan 8.280 nan 0.000 0.486 231 V N 5.885 126.090 119.914 0.485 0.000 2.343 231 V HA -0.267 3.825 4.120 -0.047 0.000 0.247 231 V C 2.206 178.529 176.094 0.381 0.000 1.051 231 V CA 1.795 64.318 62.300 0.372 0.000 1.036 231 V CB -0.919 31.094 31.823 0.317 0.000 0.654 231 V HN 0.621 nan 8.190 nan 0.000 0.451 232 F N 1.355 121.532 119.950 0.378 0.000 2.202 232 F HA -0.182 4.316 4.527 -0.047 0.000 0.301 232 F C 2.433 178.334 175.800 0.168 0.000 1.082 232 F CA 1.904 60.060 58.000 0.260 0.000 1.313 232 F CB -0.263 38.889 39.000 0.253 0.000 1.024 232 F HN -0.026 nan 8.300 nan 0.000 0.495 233 R N 0.048 120.523 120.500 -0.043 0.000 2.235 233 R HA 0.064 4.376 4.340 -0.047 0.000 0.213 233 R C 1.097 177.281 176.300 -0.193 0.000 1.059 233 R CA 1.020 56.918 56.100 -0.336 0.000 0.997 233 R CB -0.166 29.855 30.300 -0.464 0.000 0.884 233 R HN 0.420 nan 8.270 nan 0.000 0.462 234 L N -0.127 121.078 121.223 -0.031 0.000 2.965 234 L HA 0.237 4.549 4.340 -0.047 0.000 0.254 234 L C 1.503 178.465 176.870 0.153 0.000 1.220 234 L CA -0.159 54.743 54.840 0.103 0.000 1.023 234 L CB 0.319 42.480 42.059 0.170 0.000 1.355 234 L HN -0.000 nan 8.230 nan 0.000 0.545 235 K N 1.479 121.866 120.400 -0.022 0.000 2.217 235 K HA -0.158 4.134 4.320 -0.047 0.000 0.202 235 K C 2.454 179.059 176.600 0.009 0.000 1.051 235 K CA 1.344 57.637 56.287 0.010 0.000 0.952 235 K CB 0.173 32.642 32.500 -0.052 0.000 0.736 235 K HN 0.351 nan 8.250 nan 0.000 0.453 236 K N 0.499 120.892 120.400 -0.012 0.000 2.032 236 K HA -0.222 4.070 4.320 -0.047 0.000 0.209 236 K C 1.509 178.137 176.600 0.047 0.000 1.048 236 K CA 1.797 58.088 56.287 0.006 0.000 0.927 236 K CB -1.499 31.005 32.500 0.007 0.000 0.712 236 K HN 0.525 nan 8.250 nan 0.000 0.441 237 W N 0.532 121.799 121.300 -0.055 0.000 2.402 237 W HA -0.027 4.604 4.660 -0.048 0.000 0.286 237 W C 1.702 178.162 176.519 -0.098 0.000 1.221 237 W CA 1.506 58.802 57.345 -0.083 0.000 1.257 237 W CB -0.029 29.367 29.460 -0.108 0.000 1.120 237 W HN 0.264 nan 8.180 nan 0.000 0.551 238 I N 0.297 120.841 120.570 -0.043 0.000 2.202 238 I HA -0.329 3.813 4.170 -0.047 0.000 0.242 238 I C 2.601 178.459 176.117 -0.433 0.000 1.091 238 I CA 1.376 62.488 61.300 -0.315 0.000 1.368 238 I CB -0.811 37.160 38.000 -0.049 0.000 1.058 238 I HN -0.045 nan 8.210 nan 0.000 0.410 239 Q N 1.212 120.861 119.800 -0.251 0.000 2.030 239 Q HA -0.205 4.107 4.340 -0.047 0.000 0.204 239 Q C 2.128 177.957 176.000 -0.285 0.000 0.986 239 Q CA 1.728 57.394 55.803 -0.229 0.000 0.843 239 Q CB -0.265 28.401 28.738 -0.120 0.000 0.904 239 Q HN 0.327 nan 8.270 nan 0.000 0.420 240 K N -0.613 119.624 120.400 -0.271 0.000 2.000 240 K HA -0.169 4.123 4.320 -0.047 0.000 0.218 240 K C 2.065 178.442 176.600 -0.373 0.000 1.053 240 K CA 1.854 57.978 56.287 -0.272 0.000 0.946 240 K CB -0.640 31.730 32.500 -0.215 0.000 0.723 240 K HN 0.093 nan 8.250 nan 0.000 0.446 241 V N 1.621 121.187 119.914 -0.579 0.000 2.324 241 V HA -0.266 3.826 4.120 -0.047 0.000 0.250 241 V C 2.287 178.101 176.094 -0.468 0.000 1.060 241 V CA 1.776 63.740 62.300 -0.560 0.000 1.042 241 V CB -0.355 30.802 31.823 -1.110 0.000 0.650 241 V HN 0.284 nan 8.190 nan 0.000 0.450 242 I N -0.535 119.631 120.570 -0.673 0.000 2.353 242 I HA -0.161 3.981 4.170 -0.047 0.000 0.248 242 I C 2.215 178.161 176.117 -0.285 0.000 1.119 242 I CA 1.149 62.030 61.300 -0.699 0.000 1.417 242 I CB -0.376 37.099 38.000 -0.874 0.000 1.078 242 I HN 0.309 nan 8.210 nan 0.000 0.421 243 D N 0.532 120.776 120.400 -0.261 0.000 2.182 243 D HA -0.305 4.307 4.640 -0.047 0.000 0.193 243 D C 1.990 178.183 176.300 -0.178 0.000 0.999 243 D CA 1.859 55.752 54.000 -0.178 0.000 0.850 243 D CB -0.532 40.160 40.800 -0.179 0.000 0.994 243 D HN 0.307 nan 8.370 nan 0.000 0.450 244 Q N -0.007 119.606 119.800 -0.311 0.000 2.096 244 Q HA -0.118 4.194 4.340 -0.047 0.000 0.204 244 Q C 1.701 177.438 176.000 -0.438 0.000 0.982 244 Q CA 1.553 57.077 55.803 -0.464 0.000 0.850 244 Q CB -0.670 27.593 28.738 -0.791 0.000 0.901 244 Q HN 0.377 nan 8.270 nan 0.000 0.422 245 F N 0.506 120.441 119.950 -0.024 0.000 2.773 245 F HA 0.382 4.882 4.527 -0.046 0.000 0.304 245 F C 1.434 177.380 175.800 0.242 0.000 1.129 245 F CA 0.104 58.182 58.000 0.130 0.000 1.378 245 F CB -0.224 38.869 39.000 0.155 0.000 1.095 245 F HN 0.296 nan 8.300 nan 0.000 0.565 246 G N 0.000 108.954 108.800 0.256 0.000 5.446 246 G HA2 0.000 3.932 3.960 -0.047 0.000 0.244 246 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 246 G CA 0.000 45.253 45.100 0.254 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925